Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7572. 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 07-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.37461 0.51084 0. C -5.56355 1.1836 -0.00005 C -5.56356 -0.16191 -0.00001 H -2.79769 0.51082 0.93358 H -6.29679 1.9604 -0.00004 H -6.2968 -0.9387 0.00005 H -2.79755 0.51085 -0.93349 O -4.2505 -0.65573 -0.00009 O -4.25049 1.67741 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4588 estimate D2E/DX2 ! ! R4 R(1,9) 1.4588 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0682 estimate D2E/DX2 ! ! R7 R(2,9) 1.4029 estimate D2E/DX2 ! ! R8 R(3,6) 1.0682 estimate D2E/DX2 ! ! R9 R(3,8) 1.4029 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5615 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.4014 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4017 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.4016 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4012 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2005 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6522 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.6102 estimate D2E/DX2 ! ! A9 A(5,2,9) 112.7376 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6523 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.6102 estimate D2E/DX2 ! ! A12 A(6,3,8) 112.7374 estimate D2E/DX2 ! ! A13 A(1,8,3) 106.2895 estimate D2E/DX2 ! ! A14 A(1,9,2) 106.2895 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 116.2947 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -116.3087 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -0.0072 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -116.2969 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 116.3065 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 0.0048 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0009 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 179.9984 estimate D2E/DX2 ! ! D9 D(9,2,3,6) 179.9965 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0043 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -0.0005 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 179.9975 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0072 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -179.9934 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 -3.374613 0.510836 0.000000 2 6 0 -5.563554 1.183599 -0.000047 3 6 0 -5.563560 -0.161908 -0.000010 4 1 0 -2.797687 0.510817 0.933578 5 1 0 -6.296789 1.960396 -0.000040 6 1 0 -6.296800 -0.938701 0.000051 7 1 0 -2.797546 0.510852 -0.933493 8 8 0 -4.250496 -0.655731 -0.000085 9 8 0 -4.250486 1.677410 -0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289994 0.000000 3 C 2.289994 1.345507 0.000000 4 H 1.097457 2.995716 2.995697 0.000000 5 H 3.261953 1.068198 2.245395 3.900851 0.000000 6 H 3.261953 2.245397 1.068199 3.900816 2.899097 7 H 1.097459 2.995782 2.995802 1.867071 3.900925 8 O 1.458784 2.259924 1.402854 2.084038 3.321360 9 O 1.458783 1.402853 2.259923 2.084041 2.065778 6 7 8 9 6 H 0.000000 7 H 3.900960 0.000000 8 O 2.065776 2.084042 0.000000 9 O 3.321361 2.084036 2.333141 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 -1.183467 0.000001 0.000035 2 6 0 1.005476 -0.672755 -0.000012 3 6 0 1.005478 0.672752 0.000025 4 1 0 -1.760393 0.000018 0.933613 5 1 0 1.738714 -1.449549 -0.000005 6 1 0 1.738715 1.449548 0.000086 7 1 0 -1.760534 -0.000017 -0.933458 8 8 0 -0.307588 1.166571 -0.000050 9 8 0 -0.307590 -1.166570 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843152 8.3687608 4.3919277 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.236428517327 0.000002335973 0.000066339333 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 -2.236428517327 0.000002335973 0.000066339333 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 -2.236428517327 0.000002335973 0.000066339333 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.236428517327 0.000002335973 0.000066339333 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.900074537015 -1.271322330785 -0.000022477795 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 1.900074537015 -1.271322330785 -0.000022477795 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 1.900074537015 -1.271322330785 -0.000022477795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.900074537015 -1.271322330785 -0.000022477795 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.900077788851 1.271317409119 0.000047442072 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 1.900077788851 1.271317409119 0.000047442072 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 1.900077788851 1.271317409119 0.000047442072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.900077788851 1.271317409119 0.000047442072 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.326660656376 0.000034773435 1.764273083020 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 -3.326660656376 0.000034773435 1.764273083020 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -3.326660656376 0.000034773435 1.764273083020 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 3.285692546618 -2.739251514870 -0.000009249712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 3.285692546618 -2.739251514870 -0.000009249712 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 3.285692546618 -2.739251514870 -0.000009249712 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.285695909982 2.739247847839 0.000162715366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.285695909982 2.739247847839 0.000162715366 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.285695909982 2.739247847839 0.000162715366 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -3.326927107551 -0.000031367827 -1.763979777633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -3.326927107551 -0.000031367827 -1.763979777633 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -3.326927107551 -0.000031367827 -1.763979777633 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -0.581256533973 2.204499745696 -0.000094287388 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 26 SP 3 bf 67 - 70 -0.581256533973 2.204499745696 -0.000094287388 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 27 SP 1 bf 71 - 74 -0.581256533973 2.204499745696 -0.000094287388 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -0.581256533973 2.204499745696 -0.000094287388 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -0.581261409016 -2.204497773748 -0.000030036700 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 30 SP 3 bf 82 - 85 -0.581261409016 -2.204497773748 -0.000030036700 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 31 SP 1 bf 86 - 89 -0.581261409016 -2.204497773748 -0.000030036700 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -0.581261409016 -2.204497773748 -0.000030036700 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 175.3551150020 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.23D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.112450648 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17388 -19.17387 -10.29632 -10.23715 -10.23635 Alpha occ. eigenvalues -- -1.09086 -1.00148 -0.76498 -0.64586 -0.61162 Alpha occ. eigenvalues -- -0.53311 -0.50095 -0.44603 -0.43597 -0.38864 Alpha occ. eigenvalues -- -0.35547 -0.34940 -0.34092 -0.19218 Alpha virt. eigenvalues -- 0.03631 0.10226 0.11394 0.12085 0.14625 Alpha virt. eigenvalues -- 0.15795 0.16656 0.17899 0.32283 0.38271 Alpha virt. eigenvalues -- 0.47916 0.51487 0.52242 0.53542 0.58073 Alpha virt. eigenvalues -- 0.59485 0.62249 0.67608 0.72925 0.80187 Alpha virt. eigenvalues -- 0.80239 0.82353 0.85534 0.88825 0.94928 Alpha virt. eigenvalues -- 0.98929 1.02184 1.04586 1.06761 1.12854 Alpha virt. eigenvalues -- 1.20102 1.32641 1.34760 1.35798 1.41153 Alpha virt. eigenvalues -- 1.52763 1.53958 1.66786 1.70332 1.78431 Alpha virt. eigenvalues -- 1.86511 1.88389 1.89534 1.90757 1.91715 Alpha virt. eigenvalues -- 1.93438 1.98922 2.03604 2.05388 2.07565 Alpha virt. eigenvalues -- 2.24722 2.36399 2.38583 2.41073 2.43551 Alpha virt. eigenvalues -- 2.44802 2.52308 2.54723 2.59037 2.70086 Alpha virt. eigenvalues -- 2.71043 2.73085 2.78679 2.81711 2.92360 Alpha virt. eigenvalues -- 2.98038 3.15321 3.25967 3.26690 3.36949 Alpha virt. eigenvalues -- 3.74555 3.93980 4.01497 4.23858 4.43161 Alpha virt. eigenvalues -- 4.64762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17388 -19.17387 -10.29632 -10.23715 -10.23635 1 1 C 1S 0.00000 0.00003 0.99308 0.00001 0.00000 2 2S 0.00000 0.00024 0.04836 -0.00056 0.00000 3 2PX 0.00000 0.00023 0.00089 0.00014 0.00000 4 2PY -0.00041 0.00001 0.00000 0.00000 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00004 -0.00267 -0.01379 0.00279 0.00000 7 3PX -0.00001 -0.00083 -0.00080 0.00184 0.00000 8 3PY 0.00107 -0.00001 0.00000 0.00000 -0.00045 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00026 -0.00866 0.00025 0.00000 11 4YY 0.00001 0.00044 -0.00874 0.00002 0.00000 12 4ZZ 0.00000 0.00013 -0.00860 -0.00010 0.00000 13 4XY -0.00024 0.00000 0.00000 0.00000 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 -0.00011 0.70186 -0.70216 17 2S 0.00013 0.00021 -0.00036 0.03407 -0.03476 18 2PX -0.00027 -0.00019 0.00000 -0.00069 0.00068 19 2PY -0.00010 -0.00014 -0.00016 -0.00048 -0.00011 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00165 -0.00118 0.00045 -0.00456 0.01168 22 3PX 0.00153 0.00041 -0.00104 0.00019 -0.00011 23 3PY 0.00018 0.00052 0.00082 0.00012 0.00326 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00019 0.00007 0.00014 -0.00648 0.00609 26 4YY 0.00019 -0.00002 -0.00002 -0.00651 0.00592 27 4ZZ 0.00004 -0.00001 -0.00015 -0.00692 0.00674 28 4XY 0.00001 0.00011 -0.00002 -0.00005 0.00019 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 -0.00011 0.70182 0.70219 32 2S -0.00012 0.00021 -0.00036 0.03407 0.03476 33 2PX 0.00026 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0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3S 0.73762 72 3PX 0.00000 0.15151 73 3PY 0.00000 0.00000 0.27569 74 3PZ 0.00000 0.00000 0.00000 0.43495 75 4XX 0.00146 0.00000 0.00000 0.00000 0.00091 76 4YY -0.01122 0.00000 0.00000 0.00000 -0.00011 77 4ZZ -0.00816 0.00000 0.00000 0.00000 0.00002 78 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 82 2S 0.00033 0.00000 -0.00051 0.00000 0.00000 83 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 84 2PY -0.00097 0.00000 -0.00574 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00036 0.00000 86 3S 0.00575 0.00000 -0.00474 0.00000 -0.00001 87 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 88 3PY -0.00474 0.00000 -0.02457 0.00000 -0.00015 89 3PZ 0.00000 0.00000 0.00000 0.00340 0.00000 90 4XX -0.00001 0.00000 -0.00015 0.00000 0.00000 91 4YY -0.00025 0.00000 0.00004 0.00000 0.00000 92 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 93 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 77 78 79 80 76 4YY 0.00280 77 4ZZ -0.00009 0.00059 78 4XY 0.00000 0.00000 0.00161 79 4XZ 0.00000 0.00000 0.00000 0.00054 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 81 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00025 0.00001 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 88 3PY 0.00004 0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 O 1S 2.07601 82 2S -0.04180 0.50662 83 2PX 0.00000 0.00000 0.53228 84 2PY 0.00000 0.00000 0.00000 0.65667 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.82948 86 3S -0.04114 0.45402 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.14139 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.21296 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.29973 90 4XX -0.00060 0.00167 0.00000 0.00000 0.00000 91 4YY -0.00043 -0.00434 0.00000 0.00000 0.00000 92 4ZZ -0.00037 -0.00625 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.73761 87 3PX 0.00000 0.15151 88 3PY 0.00000 0.00000 0.27569 89 3PZ 0.00000 0.00000 0.00000 0.43496 90 4XX 0.00146 0.00000 0.00000 0.00000 0.00091 91 4YY -0.01122 0.00000 0.00000 0.00000 -0.00011 92 4ZZ -0.00816 0.00000 0.00000 0.00000 0.00002 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00280 92 4ZZ -0.00009 0.00059 93 4XY 0.00000 0.00000 0.00161 94 4XZ 0.00000 0.00000 0.00000 0.00054 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.72159 3 2PX 0.64726 4 2PY 0.51445 5 2PZ 0.78428 6 3S 0.45030 7 3PX 0.16497 8 3PY 0.09963 9 3PZ 0.28123 10 4XX -0.00508 11 4YY 0.00067 12 4ZZ -0.00595 13 4XY 0.02374 14 4XZ 0.01944 15 4YZ 0.00895 16 2 C 1S 1.99170 17 2S 0.71211 18 2PX 0.60947 19 2PY 0.76624 20 2PZ 0.64303 21 3S 0.44389 22 3PX 0.10784 23 3PY 0.15009 24 3PZ 0.44480 25 4XX 0.00471 26 4YY 0.00343 27 4ZZ -0.02626 28 4XY 0.01860 29 4XZ 0.00854 30 4YZ 0.00886 31 3 C 1S 1.99170 32 2S 0.71211 33 2PX 0.60947 34 2PY 0.76624 35 2PZ 0.64303 36 3S 0.44389 37 3PX 0.10784 38 3PY 0.15009 39 3PZ 0.44480 40 4XX 0.00471 41 4YY 0.00343 42 4ZZ -0.02626 43 4XY 0.01860 44 4XZ 0.00854 45 4YZ 0.00886 46 4 H 1S 0.54278 47 2S 0.32905 48 3PX 0.00331 49 3PY 0.00119 50 3PZ 0.00645 51 5 H 1S 0.53594 52 2S 0.32902 53 3PX 0.00493 54 3PY 0.00527 55 3PZ 0.00343 56 6 H 1S 0.53594 57 2S 0.32902 58 3PX 0.00493 59 3PY 0.00527 60 3PZ 0.00343 61 7 H 1S 0.54278 62 2S 0.32905 63 3PX 0.00331 64 3PY 0.00119 65 3PZ 0.00645 66 8 O 1S 1.99243 67 2S 0.90238 68 2PX 0.80709 69 2PY 0.95063 70 2PZ 1.13683 71 3S 1.01585 72 3PX 0.41293 73 3PY 0.57132 74 3PZ 0.70128 75 4XX 0.01014 76 4YY -0.00077 77 4ZZ -0.01578 78 4XY 0.01071 79 4XZ 0.00437 80 4YZ 0.00342 81 9 O 1S 1.99243 82 2S 0.90238 83 2PX 0.80709 84 2PY 0.95063 85 2PZ 1.13683 86 3S 1.01585 87 3PX 0.41293 88 3PY 0.57132 89 3PZ 0.70128 90 4XX 0.01014 91 4YY -0.00077 92 4ZZ -0.01578 93 4XY 0.01071 94 4XZ 0.00437 95 4YZ 0.00342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547829 -0.054382 -0.054382 0.370460 0.006086 0.006086 2 C -0.054382 4.760687 0.622064 0.004878 0.385127 -0.038815 3 C -0.054382 0.622064 4.760687 0.004877 -0.038815 0.385127 4 H 0.370460 0.004878 0.004877 0.648494 -0.000183 -0.000183 5 H 0.006086 0.385127 -0.038815 -0.000183 0.559306 0.000696 6 H 0.006086 -0.038815 0.385127 -0.000183 0.000696 0.559306 7 H 0.370467 0.004876 0.004877 -0.062942 -0.000183 -0.000183 8 O 0.252669 -0.043261 0.245880 -0.041307 0.002646 -0.036091 9 O 0.252668 0.245880 -0.043261 -0.041308 -0.036091 0.002646 7 8 9 1 C 0.370467 0.252669 0.252668 2 C 0.004876 -0.043261 0.245880 3 C 0.004877 0.245880 -0.043261 4 H -0.062942 -0.041307 -0.041308 5 H -0.000183 0.002646 -0.036091 6 H -0.000183 -0.036091 0.002646 7 H 0.648469 -0.041301 -0.041300 8 O -0.041301 8.202110 -0.038521 9 O -0.041300 -0.038521 8.202110 Mulliken charges: 1 1 C 0.302499 2 C 0.112944 3 C 0.112944 4 H 0.117215 5 H 0.121412 6 H 0.121412 7 H 0.117221 8 O -0.502824 9 O -0.502824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.536936 2 C 0.234356 3 C 0.234356 8 O -0.502824 9 O -0.502824 Electronic spatial extent (au): = 302.7833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4405 Y= 0.0000 Z= 0.0002 Tot= 0.4405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1086 YY= -30.9110 ZZ= -29.2843 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6594 YY= -3.1430 ZZ= -1.5164 XY= 0.0000 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5333 YYY= 0.0000 ZZZ= -0.0001 XYY= 6.8099 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.9404 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6695 YYYY= -158.8735 ZZZZ= -33.6836 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7468 XXZZ= -36.4895 YYZZ= -33.0303 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.753551150020D+02 E-N=-9.757278690568D+02 KE= 2.646242656237D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173875 29.027948 2 O -19.173873 29.027930 3 O -10.296317 15.890356 4 O -10.237151 15.875770 5 O -10.236349 15.888727 6 O -1.090858 2.293905 7 O -1.001485 2.779551 8 O -0.764982 1.744044 9 O -0.645861 1.931289 10 O -0.611623 1.728428 11 O -0.533107 1.300084 12 O -0.500954 1.205383 13 O -0.446029 1.656658 14 O -0.435969 1.808850 15 O -0.388637 2.018659 16 O -0.355470 1.393917 17 O -0.349396 2.521538 18 O -0.340920 2.227665 19 O -0.192182 1.991431 20 V 0.036306 1.659594 21 V 0.102263 1.951583 22 V 0.113937 1.029584 23 V 0.120855 1.645899 24 V 0.146253 1.763440 25 V 0.157952 1.341020 26 V 0.166562 1.064071 27 V 0.178994 2.406106 28 V 0.322825 1.876160 29 V 0.382705 2.391372 30 V 0.479162 1.823054 31 V 0.514869 2.411865 32 V 0.522420 1.947556 33 V 0.535424 2.545708 34 V 0.580725 1.883500 35 V 0.594846 2.501108 36 V 0.622495 2.154765 37 V 0.676080 2.065020 38 V 0.729247 2.116063 39 V 0.801868 2.566932 40 V 0.802385 2.475420 41 V 0.823535 2.682464 42 V 0.855336 2.339366 43 V 0.888253 2.558082 44 V 0.949283 3.447780 45 V 0.989292 2.237090 46 V 1.021837 2.781766 47 V 1.045863 2.565331 48 V 1.067609 3.156034 49 V 1.128541 2.779158 50 V 1.201021 2.578436 51 V 1.326415 2.473066 52 V 1.347600 2.483367 53 V 1.357978 3.186512 54 V 1.411527 2.510533 55 V 1.527630 2.839198 56 V 1.539584 2.606697 57 V 1.667861 2.901311 58 V 1.703320 2.730770 59 V 1.784315 2.974160 60 V 1.865112 3.519573 61 V 1.883894 3.224864 62 V 1.895342 3.832192 63 V 1.907573 2.931812 64 V 1.917150 3.068061 65 V 1.934379 3.530791 66 V 1.989220 3.086330 67 V 2.036044 3.086193 68 V 2.053885 3.306112 69 V 2.075653 3.522751 70 V 2.247220 3.404349 71 V 2.363988 3.732579 72 V 2.385833 3.338697 73 V 2.410726 3.842321 74 V 2.435514 3.472041 75 V 2.448015 3.637346 76 V 2.523080 4.126618 77 V 2.547227 3.644595 78 V 2.590370 4.319188 79 V 2.700859 3.795681 80 V 2.710426 3.981894 81 V 2.730850 4.294479 82 V 2.786791 4.421548 83 V 2.817111 3.975880 84 V 2.923596 4.201536 85 V 2.980377 4.824207 86 V 3.153211 4.851057 87 V 3.259668 5.314216 88 V 3.266901 5.002200 89 V 3.369487 5.050695 90 V 3.745550 6.467023 91 V 3.939804 10.517424 92 V 4.014967 10.755895 93 V 4.238581 10.210289 94 V 4.431612 9.918098 95 V 4.647622 9.240672 Total kinetic energy from orbitals= 2.646242656237D+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 -0.034561055 0.000000152 -0.000005405 2 6 0.019400526 -0.017250701 0.000005662 3 6 0.019400802 0.017249810 -0.000004017 4 1 0.005715034 0.000000854 -0.005484585 5 1 -0.009977570 0.000059488 0.000000642 6 1 -0.009977507 -0.000058924 -0.000001485 7 1 0.005712773 -0.000001130 0.005488358 8 8 0.002143644 0.012562513 0.000003727 9 8 0.002143353 -0.012562061 -0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.034561055 RMS 0.010872667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020467246 RMS 0.006465858 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.02021 0.02411 0.02642 0.07759 Eigenvalues --- 0.10080 0.11296 0.11670 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33965 0.33965 0.35157 Eigenvalues --- 0.36237 0.37459 0.37459 0.42881 0.44654 Eigenvalues --- 0.53527 RFO step: Lambda=-5.42139370D-03 EMin= 1.06124858D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02582925 RMS(Int)= 0.00070990 Iteration 2 RMS(Cart)= 0.00067381 RMS(Int)= 0.00023021 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 -0.00166 0.00000 -0.00481 -0.00481 2.06908 R2 2.07390 -0.00166 0.00000 -0.00482 -0.00482 2.06907 R3 2.75670 -0.01437 0.00000 -0.03793 -0.03779 2.71891 R4 2.75670 -0.01437 0.00000 -0.03793 -0.03779 2.71891 R5 2.54264 -0.02047 0.00000 -0.03640 -0.03657 2.50607 R6 2.01860 0.00689 0.00000 0.01814 0.01814 2.03674 R7 2.65101 -0.00997 0.00000 -0.02191 -0.02197 2.62904 R8 2.01860 0.00689 0.00000 0.01814 0.01814 2.03674 R9 2.65101 -0.00997 0.00000 -0.02191 -0.02197 2.62904 A1 2.03438 -0.00767 0.00000 -0.07568 -0.07565 1.95873 A2 1.89196 0.00112 0.00000 0.01444 0.01388 1.90584 A3 1.89197 0.00112 0.00000 0.01442 0.01387 1.90583 A4 1.89197 0.00112 0.00000 0.01442 0.01387 1.90583 A5 1.89196 0.00112 0.00000 0.01444 0.01388 1.90584 A6 1.85355 0.00426 0.00000 0.02681 0.02658 1.88013 A7 2.38503 -0.00845 0.00000 -0.04760 -0.04754 2.33749 A8 1.93051 0.00233 0.00000 0.00716 0.00704 1.93755 A9 1.96764 0.00612 0.00000 0.04044 0.04050 2.00814 A10 2.38503 -0.00845 0.00000 -0.04760 -0.04754 2.33749 A11 1.93051 0.00233 0.00000 0.00716 0.00704 1.93755 A12 1.96764 0.00612 0.00000 0.04044 0.04050 2.00814 A13 1.85510 -0.00446 0.00000 -0.02056 -0.02033 1.83477 A14 1.85510 -0.00446 0.00000 -0.02056 -0.02033 1.83477 D1 2.02973 0.00404 0.00000 0.03763 0.03796 2.06769 D2 -2.02997 -0.00404 0.00000 -0.03759 -0.03793 -2.06790 D3 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00010 D4 -2.02976 -0.00404 0.00000 -0.03758 -0.03791 -2.06767 D5 2.02993 0.00404 0.00000 0.03764 0.03797 2.06791 D6 0.00008 0.00000 0.00000 0.00004 0.00004 0.00012 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D9 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D10 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00003 D11 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D12 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D13 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D14 -3.14148 0.00000 0.00000 -0.00006 -0.00005 -3.14153 Item Value Threshold Converged? Maximum Force 0.020467 0.000450 NO RMS Force 0.006466 0.000300 NO Maximum Displacement 0.073212 0.001800 NO RMS Displacement 0.026189 0.001200 NO Predicted change in Energy=-2.793520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397127 0.510836 -0.000004 2 6 0 -5.544333 1.173923 -0.000018 3 6 0 -5.544338 -0.152233 -0.000024 4 1 0 -2.786729 0.510853 0.908974 5 1 0 -6.320568 1.921655 -0.000004 6 1 0 -6.320578 -0.899959 0.000006 7 1 0 -2.786593 0.510815 -0.908886 8 8 0 -4.245637 -0.651117 -0.000055 9 8 0 -4.245628 1.672797 -0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247260 0.000000 3 C 2.247260 1.326155 0.000000 4 H 1.094909 2.978306 2.978316 0.000000 5 H 3.246061 1.077796 2.214394 3.912111 0.000000 6 H 3.246061 2.214394 1.077796 3.912122 2.821614 7 H 1.094906 2.978403 2.978393 1.817860 3.912226 8 O 1.438786 2.239951 1.391226 2.074829 3.305222 9 O 1.438786 1.391226 2.239951 2.074822 2.089810 6 7 8 9 6 H 0.000000 7 H 3.912215 0.000000 8 O 2.089809 2.074819 0.000000 9 O 3.305222 2.074826 2.323913 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 -1.157067 -0.000001 0.000030 2 6 0 0.990142 -0.663077 0.000016 3 6 0 0.990141 0.663078 0.000011 4 1 0 -1.767465 -0.000019 0.909008 5 1 0 1.766380 -1.410806 0.000030 6 1 0 1.766378 1.410808 0.000040 7 1 0 -1.767602 0.000018 -0.908852 8 8 0 -0.308562 1.161957 -0.000020 9 8 0 -0.308561 -1.161957 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8831244 8.5051824 4.4731057 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 176.9697959795 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.16D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.115745061 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.009082172 -0.000000006 -0.000001333 2 6 0.002685634 0.006193186 -0.000002105 3 6 0.002685831 -0.006193329 0.000002873 4 1 0.003273584 -0.000000828 0.000103127 5 1 -0.002082152 -0.002287062 -0.000000120 6 1 -0.002082233 0.002287128 -0.000000123 7 1 0.003273773 0.000000865 -0.000102044 8 8 0.000663832 0.005502289 -0.000000990 9 8 0.000663903 -0.005502243 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.009082172 RMS 0.003195158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706275 RMS 0.001583294 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= -3.29D-03 DEPred=-2.79D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9793D-01 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01056 0.02036 0.02375 0.02619 0.07382 Eigenvalues --- 0.08533 0.11598 0.11953 0.13936 0.16000 Eigenvalues --- 0.22521 0.24459 0.33238 0.33965 0.34662 Eigenvalues --- 0.36256 0.37459 0.38006 0.42862 0.44516 Eigenvalues --- 0.57148 RFO step: Lambda=-3.90826419D-04 EMin= 1.05630081D-02 Quartic linear search produced a step of 0.24685. Iteration 1 RMS(Cart)= 0.01362160 RMS(Int)= 0.00018057 Iteration 2 RMS(Cart)= 0.00016087 RMS(Int)= 0.00007462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06908 0.00191 -0.00119 0.00790 0.00671 2.07579 R2 2.06907 0.00191 -0.00119 0.00790 0.00671 2.07578 R3 2.71891 -0.00299 -0.00933 -0.00398 -0.01327 2.70564 R4 2.71891 -0.00299 -0.00933 -0.00398 -0.01327 2.70564 R5 2.50607 0.00118 -0.00903 0.01001 0.00093 2.50700 R6 2.03674 -0.00009 0.00448 -0.00363 0.00084 2.03758 R7 2.62904 -0.00154 -0.00542 0.00010 -0.00534 2.62370 R8 2.03674 -0.00009 0.00448 -0.00363 0.00084 2.03758 R9 2.62904 -0.00154 -0.00542 0.00010 -0.00534 2.62370 A1 1.95873 -0.00264 -0.01867 -0.01609 -0.03474 1.92399 A2 1.90584 0.00077 0.00343 0.00575 0.00900 1.91484 A3 1.90583 0.00077 0.00342 0.00577 0.00902 1.91485 A4 1.90583 0.00077 0.00342 0.00577 0.00902 1.91485 A5 1.90584 0.00077 0.00343 0.00575 0.00900 1.91485 A6 1.88013 -0.00035 0.00656 -0.00666 -0.00019 1.87994 A7 2.33749 -0.00259 -0.01174 -0.01310 -0.02482 2.31267 A8 1.93755 -0.00112 0.00174 -0.00554 -0.00384 1.93371 A9 2.00814 0.00371 0.01000 0.01864 0.02866 2.03680 A10 2.33749 -0.00259 -0.01174 -0.01310 -0.02482 2.31267 A11 1.93755 -0.00112 0.00174 -0.00554 -0.00384 1.93371 A12 2.00814 0.00371 0.01000 0.01864 0.02866 2.03680 A13 1.83477 0.00129 -0.00502 0.00887 0.00393 1.83871 A14 1.83477 0.00129 -0.00502 0.00887 0.00393 1.83871 D1 2.06769 0.00114 0.00937 0.00623 0.01571 2.08340 D2 -2.06790 -0.00114 -0.00936 -0.00630 -0.01578 -2.08368 D3 -0.00010 0.00000 0.00001 -0.00004 -0.00004 -0.00014 D4 -2.06767 -0.00114 -0.00936 -0.00627 -0.01575 -2.08342 D5 2.06791 0.00114 0.00937 0.00626 0.01575 2.08366 D6 0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00012 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14155 D9 -3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14159 D10 0.00003 0.00000 0.00003 -0.00010 -0.00008 -0.00004 D11 -0.00010 0.00000 -0.00002 0.00007 0.00005 -0.00005 D12 3.14153 0.00000 -0.00001 0.00002 0.00002 3.14155 D13 0.00005 0.00000 -0.00002 0.00009 0.00007 0.00012 D14 -3.14153 0.00000 -0.00001 0.00003 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.035799 0.001800 NO RMS Displacement 0.013637 0.001200 NO Predicted change in Energy=-3.478322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.399938 0.510836 -0.000008 2 6 0 -5.542375 1.174169 -0.000032 3 6 0 -5.542381 -0.152479 -0.000003 4 1 0 -2.771824 0.510827 0.901150 5 1 0 -6.337254 1.902711 -0.000026 6 1 0 -6.337265 -0.881015 0.000034 7 1 0 -2.771673 0.510841 -0.901055 8 8 0 -4.244415 -0.645368 -0.000083 9 8 0 -4.244405 1.667048 -0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242776 0.000000 3 C 2.242776 1.326647 0.000000 4 H 1.098459 2.987993 2.987982 0.000000 5 H 3.250406 1.078242 2.203549 3.932143 0.000000 6 H 3.250406 2.203549 1.078242 3.932124 2.783726 7 H 1.098455 2.988083 2.988095 1.802205 3.932241 8 O 1.431765 2.235043 1.388401 2.077867 3.297376 9 O 1.431765 1.388400 2.235043 2.077871 2.106075 6 7 8 9 6 H 0.000000 7 H 3.932260 0.000000 8 O 2.106075 2.077869 0.000000 9 O 3.297376 2.077864 2.312416 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 -1.153660 0.000000 0.000030 2 6 0 0.988779 -0.663324 0.000006 3 6 0 0.988780 0.663323 0.000034 4 1 0 -1.781774 0.000008 0.901187 5 1 0 1.783661 -1.391863 0.000011 6 1 0 1.783661 1.391863 0.000071 7 1 0 -1.781926 -0.000007 -0.901017 8 8 0 -0.309188 1.156208 -0.000046 9 8 0 -0.309189 -1.156208 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8752053 8.5852326 4.4908399 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3097632301 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.19D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11363316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -267.116098567 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 -0.001448220 -0.000000017 0.000000177 2 6 0.000340061 0.002624658 0.000002973 3 6 0.000340229 -0.002624705 -0.000002550 4 1 0.000257850 0.000000692 0.000476963 5 1 0.000221089 -0.000448771 0.000000614 6 1 0.000221098 0.000448798 -0.000000598 7 1 0.000257881 -0.000000704 -0.000476608 8 8 -0.000095038 0.000062042 0.000001301 9 8 -0.000094951 -0.000061994 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624705 RMS 0.000798625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938513 RMS 0.000424316 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.54D-04 DEPred=-3.48D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 8.3742D-01 2.3159D-01 Trust test= 1.02D+00 RLast= 7.72D-02 DXMaxT set to 4.98D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.02035 0.02354 0.02605 0.07285 Eigenvalues --- 0.08652 0.11651 0.12008 0.13471 0.16000 Eigenvalues --- 0.22526 0.24975 0.32378 0.33965 0.34686 Eigenvalues --- 0.36247 0.37459 0.38090 0.42842 0.44124 Eigenvalues --- 0.58580 RFO step: Lambda=-1.56785922D-05 EMin= 1.05523036D-02 Quartic linear search produced a step of 0.05026. Iteration 1 RMS(Cart)= 0.00111167 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07579 0.00054 0.00034 0.00141 0.00175 2.07754 R2 2.07578 0.00054 0.00034 0.00141 0.00175 2.07753 R3 2.70564 -0.00013 -0.00067 -0.00051 -0.00117 2.70447 R4 2.70564 -0.00013 -0.00067 -0.00051 -0.00117 2.70447 R5 2.50700 0.00194 0.00005 0.00350 0.00354 2.51054 R6 2.03758 -0.00047 0.00004 -0.00118 -0.00114 2.03644 R7 2.62370 -0.00061 -0.00027 -0.00133 -0.00160 2.62210 R8 2.03758 -0.00047 0.00004 -0.00118 -0.00114 2.03644 R9 2.62370 -0.00061 -0.00027 -0.00133 -0.00160 2.62210 A1 1.92399 0.00007 -0.00175 0.00066 -0.00109 1.92291 A2 1.91484 -0.00020 0.00045 -0.00089 -0.00044 1.91441 A3 1.91485 -0.00021 0.00045 -0.00090 -0.00045 1.91440 A4 1.91485 -0.00021 0.00045 -0.00090 -0.00045 1.91440 A5 1.91485 -0.00021 0.00045 -0.00089 -0.00044 1.91441 A6 1.87994 0.00076 -0.00001 0.00295 0.00294 1.88289 A7 2.31267 -0.00013 -0.00125 -0.00086 -0.00210 2.31057 A8 1.93371 -0.00010 -0.00019 0.00027 0.00008 1.93379 A9 2.03680 0.00024 0.00144 0.00058 0.00202 2.03882 A10 2.31267 -0.00013 -0.00125 -0.00086 -0.00210 2.31057 A11 1.93371 -0.00010 -0.00019 0.00027 0.00008 1.93379 A12 2.03680 0.00024 0.00144 0.00058 0.00202 2.03882 A13 1.83871 -0.00028 0.00020 -0.00175 -0.00155 1.83715 A14 1.83871 -0.00028 0.00020 -0.00175 -0.00155 1.83715 D1 2.08340 0.00009 0.00079 0.00017 0.00096 2.08436 D2 -2.08368 -0.00009 -0.00079 -0.00015 -0.00095 -2.08463 D3 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D4 -2.08342 -0.00009 -0.00079 -0.00012 -0.00092 -2.08434 D5 2.08366 0.00009 0.00079 0.00020 0.00099 2.08465 D6 0.00012 0.00000 0.00000 0.00004 0.00004 0.00016 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D9 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D10 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00004 D11 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D12 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14151 D13 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 D14 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.003275 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-8.661837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401671 0.510836 -0.000009 2 6 0 -5.541211 1.175106 -0.000013 3 6 0 -5.541216 -0.153416 -0.000020 4 1 0 -2.772545 0.510855 0.901573 5 1 0 -6.337174 1.901567 0.000011 6 1 0 -6.337185 -0.879871 0.000007 7 1 0 -2.772379 0.510813 -0.901470 8 8 0 -4.244079 -0.646109 -0.000067 9 8 0 -4.244070 1.667789 -0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240286 0.000000 3 C 2.240286 1.328522 0.000000 4 H 1.099386 2.986569 2.986580 0.000000 5 H 3.248278 1.077638 2.203748 3.931091 0.000000 6 H 3.248278 2.203748 1.077638 3.931106 2.781438 7 H 1.099381 2.986694 2.986682 1.803043 3.931238 8 O 1.431144 2.235928 1.387556 2.077723 3.297226 9 O 1.431144 1.387556 2.235928 2.077718 2.106119 6 7 8 9 6 H 0.000000 7 H 3.931222 0.000000 8 O 2.106119 2.077714 0.000000 9 O 3.297226 2.077719 2.313898 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 -1.151725 0.000000 0.000031 2 6 0 0.987817 -0.664261 0.000028 3 6 0 0.987817 0.664261 0.000021 4 1 0 -1.780851 -0.000021 0.901614 5 1 0 1.783784 -1.390719 0.000051 6 1 0 1.783783 1.390719 0.000048 7 1 0 -1.781017 0.000021 -0.901429 8 8 0 -0.309322 1.156949 -0.000026 9 8 0 -0.309322 -1.156949 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909316 8.5736127 4.4917972 Standard basis: 6-31G(d,p) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3298885266 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.116105859 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000660602 -0.000000012 -0.000000066 2 6 -0.000090252 0.000043077 -0.000002732 3 6 -0.000090154 -0.000043123 0.000003199 4 1 -0.000043585 -0.000000713 0.000039018 5 1 -0.000019519 -0.000050135 -0.000000321 6 1 -0.000019526 0.000050145 0.000000388 7 1 -0.000043464 0.000000723 -0.000038524 8 8 -0.000177099 0.000168431 -0.000002052 9 8 -0.000177004 -0.000168392 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660602 RMS 0.000147625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356102 RMS 0.000099204 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.29D-06 DEPred=-8.66D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 8.3742D-01 2.4247D-02 Trust test= 8.42D-01 RLast= 8.08D-03 DXMaxT set to 4.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02352 0.02604 0.07264 Eigenvalues --- 0.08973 0.11673 0.12030 0.12516 0.16000 Eigenvalues --- 0.22527 0.28043 0.33665 0.33965 0.35160 Eigenvalues --- 0.36252 0.37459 0.37656 0.42844 0.45081 Eigenvalues --- 0.57581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.52663375D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86444 0.13556 Iteration 1 RMS(Cart)= 0.00036597 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07754 0.00001 -0.00024 0.00028 0.00004 2.07758 R2 2.07753 0.00001 -0.00024 0.00028 0.00004 2.07757 R3 2.70447 0.00012 0.00016 0.00015 0.00031 2.70478 R4 2.70447 0.00012 0.00016 0.00015 0.00031 2.70478 R5 2.51054 -0.00012 -0.00048 0.00035 -0.00013 2.51042 R6 2.03644 -0.00002 0.00015 -0.00023 -0.00007 2.03637 R7 2.62210 0.00006 0.00022 -0.00018 0.00003 2.62213 R8 2.03644 -0.00002 0.00015 -0.00023 -0.00007 2.03637 R9 2.62210 0.00006 0.00022 -0.00018 0.00003 2.62213 A1 1.92291 0.00005 0.00015 0.00063 0.00078 1.92369 A2 1.91441 0.00007 0.00006 0.00001 0.00007 1.91448 A3 1.91440 0.00008 0.00006 0.00002 0.00008 1.91448 A4 1.91440 0.00008 0.00006 0.00002 0.00008 1.91448 A5 1.91441 0.00007 0.00006 0.00001 0.00007 1.91448 A6 1.88289 -0.00036 -0.00040 -0.00073 -0.00113 1.88175 A7 2.31057 -0.00002 0.00029 -0.00042 -0.00014 2.31043 A8 1.93379 -0.00006 -0.00001 -0.00024 -0.00025 1.93355 A9 2.03882 0.00008 -0.00027 0.00066 0.00039 2.03921 A10 2.31057 -0.00002 0.00029 -0.00042 -0.00014 2.31043 A11 1.93379 -0.00006 -0.00001 -0.00024 -0.00025 1.93355 A12 2.03882 0.00008 -0.00027 0.00066 0.00039 2.03921 A13 1.83715 0.00024 0.00021 0.00060 0.00081 1.83797 A14 1.83715 0.00024 0.00021 0.00060 0.00081 1.83797 D1 2.08436 -0.00008 -0.00013 -0.00043 -0.00056 2.08379 D2 -2.08463 0.00008 0.00013 0.00037 0.00050 -2.08413 D3 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D4 -2.08434 0.00008 0.00012 0.00041 0.00053 -2.08380 D5 2.08465 -0.00008 -0.00013 -0.00040 -0.00053 2.08412 D6 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00016 D7 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14156 D9 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14158 D10 0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 D11 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00009 D12 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D13 0.00006 0.00000 0.00001 0.00005 0.00006 0.00012 D14 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-6.090156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3285 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3876 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.1744 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6874 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.687 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.687 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6874 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.8814 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.3859 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7981 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.816 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.3859 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7981 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.816 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2612 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2612 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.4249 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4404 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0076 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.4238 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4415 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9994 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9978 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0025 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0072 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9954 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0033 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401671 0.510836 -0.000009 2 6 0 -5.541211 1.175106 -0.000013 3 6 0 -5.541216 -0.153416 -0.000020 4 1 0 -2.772545 0.510855 0.901573 5 1 0 -6.337174 1.901567 0.000011 6 1 0 -6.337185 -0.879871 0.000007 7 1 0 -2.772379 0.510813 -0.901470 8 8 0 -4.244079 -0.646109 -0.000067 9 8 0 -4.244070 1.667789 -0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240286 0.000000 3 C 2.240286 1.328522 0.000000 4 H 1.099386 2.986569 2.986580 0.000000 5 H 3.248278 1.077638 2.203748 3.931091 0.000000 6 H 3.248278 2.203748 1.077638 3.931106 2.781438 7 H 1.099381 2.986694 2.986682 1.803043 3.931238 8 O 1.431144 2.235928 1.387556 2.077723 3.297226 9 O 1.431144 1.387556 2.235928 2.077718 2.106119 6 7 8 9 6 H 0.000000 7 H 3.931222 0.000000 8 O 2.106119 2.077714 0.000000 9 O 3.297226 2.077719 2.313898 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 -1.151725 0.000000 0.000031 2 6 0 0.987817 -0.664261 0.000028 3 6 0 0.987817 0.664261 0.000021 4 1 0 -1.780851 -0.000021 0.901614 5 1 0 1.783784 -1.390719 0.000051 6 1 0 1.783783 1.390719 0.000048 7 1 0 -1.781017 0.000021 -0.901429 8 8 0 -0.309322 1.156949 -0.000026 9 8 0 -0.309322 -1.156949 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909316 8.5736127 4.4917972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77018 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18938 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33990 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53571 1.68591 1.69716 1.82586 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92492 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08084 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38303 2.38680 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52779 2.53168 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81541 2.81993 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94751 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S 0.00000 0.00003 0.99305 0.00001 0.00000 2 2S 0.00001 0.00032 0.04847 -0.00051 0.00000 3 2PX 0.00001 0.00024 0.00101 0.00018 0.00000 4 2PY -0.00043 0.00001 0.00000 0.00000 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00006 -0.00269 -0.01328 0.00294 0.00000 7 3PX -0.00002 -0.00081 -0.00038 0.00201 0.00000 8 3PY 0.00117 -0.00002 0.00000 0.00000 -0.00049 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00021 -0.00863 0.00028 0.00000 11 4YY 0.00001 0.00040 -0.00869 0.00006 0.00000 12 4ZZ 0.00000 0.00011 -0.00874 -0.00007 0.00000 13 4XY -0.00020 0.00000 0.00000 0.00000 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00001 -0.00009 0.70185 -0.70213 17 2S 0.00016 0.00022 -0.00034 0.03420 -0.03491 18 2PX -0.00029 -0.00019 -0.00004 -0.00076 0.00073 19 2PY -0.00009 -0.00014 -0.00017 -0.00048 -0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00174 -0.00117 0.00053 -0.00451 0.01155 22 3PX 0.00173 0.00040 -0.00115 0.00011 0.00030 23 3PY 0.00018 0.00053 0.00082 0.00008 0.00312 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00016 0.00004 0.00018 -0.00647 0.00604 26 4YY 0.00017 -0.00003 -0.00001 -0.00653 0.00608 27 4ZZ 0.00003 -0.00002 -0.00013 -0.00696 0.00679 28 4XY 0.00001 0.00010 -0.00002 -0.00002 0.00016 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 -0.00009 0.70178 0.70221 32 2S -0.00015 0.00023 -0.00034 0.03420 0.03491 33 2PX 0.00028 -0.00021 -0.00004 -0.00076 -0.00073 34 2PY -0.00009 0.00014 0.00017 0.00048 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00169 -0.00124 0.00053 -0.00451 -0.01155 37 3PX -0.00171 0.00047 -0.00115 0.00011 -0.00030 38 3PY 0.00016 -0.00053 -0.00082 -0.00008 0.00312 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00005 0.00018 -0.00646 -0.00604 41 4YY -0.00017 -0.00002 -0.00001 -0.00653 -0.00608 42 4ZZ -0.00003 -0.00002 -0.00013 -0.00696 -0.00679 43 4XY 0.00000 -0.00010 0.00002 0.00002 0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00012 -0.00017 -0.00013 0.00000 47 2S 0.00000 0.00001 0.00257 0.00013 0.00000 48 3PX 0.00000 -0.00006 0.00000 -0.00013 0.00000 49 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 50 3PZ 0.00000 0.00005 0.00008 -0.00005 0.00000 51 5 H 1S -0.00004 0.00012 0.00007 -0.00048 0.00042 52 2S -0.00032 0.00013 0.00068 0.00109 -0.00107 53 3PX 0.00003 -0.00001 0.00001 0.00015 -0.00028 54 3PY -0.00007 -0.00001 0.00000 -0.00002 0.00006 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00005 0.00012 0.00007 -0.00048 -0.00042 57 2S 0.00033 0.00012 0.00068 0.00109 0.00107 58 3PX -0.00003 -0.00001 0.00001 0.00015 0.00028 59 3PY -0.00007 0.00001 0.00000 0.00002 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00000 0.00012 -0.00017 -0.00013 0.00000 62 2S 0.00000 0.00001 0.00257 0.00013 0.00000 63 3PX 0.00000 -0.00006 0.00000 -0.00013 0.00000 64 3PY 0.00002 0.00000 0.00000 0.00000 0.00003 65 3PZ 0.00000 -0.00005 -0.00008 0.00005 0.00000 66 8 O 1S -0.68696 0.71666 -0.00006 0.00006 -0.00004 67 2S -0.01779 0.01868 0.00004 0.00051 0.00014 68 2PX -0.00021 0.00019 0.00010 -0.00003 0.00000 69 2PY 0.00064 -0.00064 -0.00001 -0.00008 0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.00920 0.00908 0.00106 -0.00221 0.00033 72 3PX -0.00027 0.00015 -0.00057 -0.00033 -0.00096 73 3PY 0.00022 -0.00031 0.00053 0.00113 0.00016 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX 0.00567 -0.00591 -0.00021 -0.00016 -0.00052 76 4YY 0.00568 -0.00596 -0.00054 0.00017 -0.00012 77 4ZZ 0.00565 -0.00583 0.00014 0.00048 0.00023 78 4XY 0.00001 -0.00001 -0.00025 0.00010 0.00030 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S 0.71664 0.68697 -0.00006 0.00006 0.00004 82 2S 0.01857 0.01791 0.00004 0.00051 -0.00014 83 2PX 0.00022 0.00019 0.00010 -0.00003 0.00000 84 2PY 0.00067 0.00062 0.00001 0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00958 0.00869 0.00106 -0.00221 -0.00033 87 3PX 0.00028 0.00013 -0.00057 -0.00033 0.00096 88 3PY 0.00024 0.00030 -0.00053 -0.00113 0.00016 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00592 -0.00566 -0.00021 -0.00016 0.00052 91 4YY -0.00593 -0.00572 -0.00054 0.00017 0.00012 92 4ZZ -0.00590 -0.00558 0.00014 0.00048 -0.00023 93 4XY 0.00002 0.00001 0.00025 -0.00010 0.00030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77018 -0.64959 -0.61415 1 1 C 1S -0.08185 0.00000 0.11448 -0.12749 0.00000 2 2S 0.15975 0.00000 -0.24188 0.27102 0.00000 3 2PX 0.08694 0.00000 0.00375 -0.08441 0.00000 4 2PY 0.00000 0.12533 0.00000 0.00000 -0.22116 5 2PZ -0.00001 0.00000 0.00001 0.00001 -0.00001 6 3S 0.01960 0.00000 -0.16126 0.23848 0.00000 7 3PX -0.01336 0.00000 0.00802 -0.03051 0.00000 8 3PY 0.00000 0.00399 0.00000 0.00000 -0.05314 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00507 0.00000 0.01079 -0.00733 0.00000 11 4YY 0.00714 0.00000 -0.00394 -0.01295 0.00000 12 4ZZ -0.01474 0.00000 0.00848 -0.00139 0.00000 13 4XY 0.00000 0.02475 0.00000 0.00000 -0.01981 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05911 0.04469 -0.13145 -0.06916 0.09849 17 2S 0.10937 -0.08577 0.26408 0.13998 -0.20544 18 2PX -0.07626 0.07592 -0.00009 0.11699 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-0.01148 0.00000 0.00000 0.00000 -0.00015 92 4ZZ -0.00773 0.00000 0.00000 0.00000 0.00003 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00290 92 4ZZ -0.00010 0.00060 93 4XY 0.00000 0.00000 0.00167 94 4XZ 0.00000 0.00000 0.00000 0.00058 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.71766 3 2PX 0.66152 4 2PY 0.52825 5 2PZ 0.78177 6 3S 0.42833 7 3PX 0.15970 8 3PY 0.09079 9 3PZ 0.28696 10 4XX -0.00348 11 4YY 0.00314 12 4ZZ -0.00886 13 4XY 0.02556 14 4XZ 0.02153 15 4YZ 0.01012 16 2 C 1S 1.99170 17 2S 0.70981 18 2PX 0.62093 19 2PY 0.76862 20 2PZ 0.64592 21 3S 0.43280 22 3PX 0.10438 23 3PY 0.15417 24 3PZ 0.44034 25 4XX 0.00667 26 4YY 0.00214 27 4ZZ -0.02641 28 4XY 0.01919 29 4XZ 0.00905 30 4YZ 0.00936 31 3 C 1S 1.99170 32 2S 0.70981 33 2PX 0.62093 34 2PY 0.76862 35 2PZ 0.64592 36 3S 0.43280 37 3PX 0.10438 38 3PY 0.15417 39 3PZ 0.44034 40 4XX 0.00667 41 4YY 0.00214 42 4ZZ -0.02641 43 4XY 0.01919 44 4XZ 0.00905 45 4YZ 0.00936 46 4 H 1S 0.54473 47 2S 0.33751 48 3PX 0.00365 49 3PY 0.00109 50 3PZ 0.00609 51 5 H 1S 0.53262 52 2S 0.33255 53 3PX 0.00551 54 3PY 0.00465 55 3PZ 0.00336 56 6 H 1S 0.53262 57 2S 0.33255 58 3PX 0.00551 59 3PY 0.00465 60 3PZ 0.00336 61 7 H 1S 0.54473 62 2S 0.33750 63 3PX 0.00365 64 3PY 0.00109 65 3PZ 0.00609 66 8 O 1S 1.99238 67 2S 0.90053 68 2PX 0.81572 69 2PY 0.95697 70 2PZ 1.13805 71 3S 1.00905 72 3PX 0.40794 73 3PY 0.56327 74 3PZ 0.69439 75 4XX 0.00993 76 4YY -0.00046 77 4ZZ -0.01523 78 4XY 0.01106 79 4XZ 0.00469 80 4YZ 0.00381 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95697 85 2PZ 1.13805 86 3S 1.00905 87 3PX 0.40794 88 3PY 0.56327 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529851 -0.058645 -0.058645 0.371805 0.006078 0.006078 2 C -0.058645 4.754426 0.635103 0.005076 0.384049 -0.040612 3 C -0.058645 0.635103 4.754425 0.005077 -0.040612 0.384049 4 H 0.371805 0.005076 0.005077 0.670303 -0.000168 -0.000168 5 H 0.006078 0.384049 -0.040612 -0.000168 0.559508 0.000866 6 H 0.006078 -0.040612 0.384049 -0.000168 0.000866 0.559508 7 H 0.371814 0.005075 0.005074 -0.074726 -0.000168 -0.000168 8 O 0.263309 -0.046081 0.250272 -0.042068 0.002767 -0.033621 9 O 0.263309 0.250272 -0.046081 -0.042067 -0.033621 0.002767 7 8 9 1 C 0.371814 0.263309 0.263309 2 C 0.005075 -0.046081 0.250272 3 C 0.005074 0.250272 -0.046081 4 H -0.074726 -0.042068 -0.042067 5 H -0.000168 0.002767 -0.033621 6 H -0.000168 -0.033621 0.002767 7 H 0.670264 -0.042057 -0.042057 8 O -0.042057 8.179328 -0.039749 9 O -0.042057 -0.039749 8.179329 Mulliken charges: 1 1 C 0.305045 2 C 0.111337 3 C 0.111337 4 H 0.106937 5 H 0.121300 6 H 0.121300 7 H 0.106948 8 O -0.492102 9 O -0.492102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518930 2 C 0.232637 3 C 0.232637 8 O -0.492102 9 O -0.492102 Electronic spatial extent (au): = 298.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5761 Y= 0.0000 Z= 0.0002 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0000 ZZZ= -0.0005 XYY= 6.2963 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.4797 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7360 YYYY= -156.1544 ZZZZ= -33.6899 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0008 ZZZX= -0.0008 ZZZY= -0.0007 XXYY= -47.3127 XXZZ= -36.7332 YYZZ= -32.2558 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773298885266D+02 E-N=-9.796849945480D+02 KE= 2.647849785792D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177040 29.026853 2 O -19.177037 29.027107 3 O -10.293971 15.889267 4 O -10.234477 15.874035 5 O -10.233567 15.888194 6 O -1.107623 2.297994 7 O -1.013721 2.788406 8 O -0.770185 1.770652 9 O -0.649590 1.926074 10 O -0.614151 1.773714 11 O -0.538016 1.342100 12 O -0.501132 1.254197 13 O -0.450922 1.612825 14 O -0.443223 1.787657 15 O -0.388658 2.020038 16 O -0.357484 2.535096 17 O -0.353543 1.347324 18 O -0.347569 2.235864 19 O -0.192207 1.995090 20 V 0.041101 1.660198 21 V 0.111241 1.848054 22 V 0.118613 1.004030 23 V 0.129674 1.383434 24 V 0.142876 1.876382 25 V 0.166067 1.411990 26 V 0.166897 1.107449 27 V 0.189384 2.551036 28 V 0.326132 1.725920 29 V 0.391098 2.434948 30 V 0.482428 1.792223 31 V 0.517631 1.927643 32 V 0.525255 2.569787 33 V 0.545871 2.658750 34 V 0.582816 1.856806 35 V 0.603556 2.577542 36 V 0.622422 2.157599 37 V 0.664719 2.018596 38 V 0.725201 2.052426 39 V 0.797188 2.422991 40 V 0.802022 2.608025 41 V 0.816677 2.714347 42 V 0.851116 2.317907 43 V 0.888346 2.599457 44 V 0.950952 3.461292 45 V 0.998536 2.438695 46 V 1.027838 2.427818 47 V 1.054072 2.678917 48 V 1.063072 3.195114 49 V 1.120007 2.691818 50 V 1.209421 2.635358 51 V 1.325606 2.466391 52 V 1.339903 3.224466 53 V 1.351428 2.479412 54 V 1.406246 2.521684 55 V 1.504176 2.828183 56 V 1.535714 2.610877 57 V 1.685907 2.856407 58 V 1.697156 2.715317 59 V 1.825857 3.062552 60 V 1.864554 3.505724 61 V 1.876315 3.381289 62 V 1.883831 3.074816 63 V 1.918150 2.934479 64 V 1.924923 3.710646 65 V 1.941366 3.505449 66 V 2.045738 3.116870 67 V 2.058128 3.112302 68 V 2.080839 3.347854 69 V 2.081637 3.555885 70 V 2.244736 3.386038 71 V 2.383034 3.344439 72 V 2.386797 3.810493 73 V 2.440221 3.949584 74 V 2.463573 3.655749 75 V 2.478732 3.658664 76 V 2.527786 4.099304 77 V 2.531682 3.637343 78 V 2.620445 4.305029 79 V 2.694379 3.795851 80 V 2.726913 4.119411 81 V 2.741038 4.317688 82 V 2.815414 3.988360 83 V 2.819933 4.395796 84 V 2.943201 4.255730 85 V 2.996837 4.859097 86 V 3.147518 4.903940 87 V 3.231812 4.972677 88 V 3.259742 5.263455 89 V 3.396091 5.053882 90 V 3.717937 6.251512 91 V 3.947512 10.542601 92 V 4.062783 10.954510 93 V 4.251401 10.319092 94 V 4.438044 9.862979 95 V 4.608408 9.312830 Total kinetic energy from orbitals= 2.647849785792D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|C3H4O2|SH5214|07 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.401671264 4,0.510836375,-0.0000091865|C,-5.5412108085,1.1751058734,-0.0000125682 |C,-5.5412160384,-0.1534162369,-0.000019915|H,-2.7725454679,0.51085501 22,0.9015730715|H,-6.3371743697,1.9015668755,0.0000106515|H,-6.3371852 36,-0.8798709991,0.0000072907|H,-2.7723789947,0.5108128626,-0.90146951 88|O,-4.244078849,-0.6461091803,-0.0000667293|O,-4.2440697914,1.667788 6077,-0.000110096||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059| RMSD=3.238e-009|RMSF=1.476e-004|Dipole=-0.2266744,0.0000001,0.0000694| Quadrupole=3.5072221,-2.3245271,-1.182695,-0.0000226,-0.0000895,0.0000 833|PG=C01 [X(C3H4O2)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:14:33 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4016712644,0.510836375,-0.0000091865 C,0,-5.5412108085,1.1751058734,-0.0000125682 C,0,-5.5412160384,-0.1534162369,-0.000019915 H,0,-2.7725454679,0.5108550122,0.9015730715 H,0,-6.3371743697,1.9015668755,0.0000106515 H,0,-6.337185236,-0.8798709991,0.0000072907 H,0,-2.7723789947,0.5108128626,-0.9014695188 O,0,-4.244078849,-0.6461091803,-0.0000667293 O,0,-4.2440697914,1.6677886077,-0.000110096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4311 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3285 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0776 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3876 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0776 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3876 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.1744 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.6874 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.687 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.687 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.6874 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.8814 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.3859 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.7981 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.816 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.3859 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.7981 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.816 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 105.2612 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 105.2612 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 119.4249 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -119.4404 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -0.0076 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -119.4238 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 119.4415 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 0.009 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -179.9978 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -0.0072 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 179.9954 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 0.0033 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -179.9964 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 -3.401671 0.510836 -0.000009 2 6 0 -5.541211 1.175106 -0.000013 3 6 0 -5.541216 -0.153416 -0.000020 4 1 0 -2.772545 0.510855 0.901573 5 1 0 -6.337174 1.901567 0.000011 6 1 0 -6.337185 -0.879871 0.000007 7 1 0 -2.772379 0.510813 -0.901470 8 8 0 -4.244079 -0.646109 -0.000067 9 8 0 -4.244070 1.667789 -0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240286 0.000000 3 C 2.240286 1.328522 0.000000 4 H 1.099386 2.986569 2.986580 0.000000 5 H 3.248278 1.077638 2.203748 3.931091 0.000000 6 H 3.248278 2.203748 1.077638 3.931106 2.781438 7 H 1.099381 2.986694 2.986682 1.803043 3.931238 8 O 1.431144 2.235928 1.387556 2.077723 3.297226 9 O 1.431144 1.387556 2.235928 2.077718 2.106119 6 7 8 9 6 H 0.000000 7 H 3.931222 0.000000 8 O 2.106119 2.077714 0.000000 9 O 3.297226 2.077719 2.313898 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 -1.151725 0.000000 0.000031 2 6 0 0.987817 -0.664261 0.000028 3 6 0 0.987817 0.664261 0.000021 4 1 0 -1.780851 -0.000021 0.901614 5 1 0 1.783784 -1.390719 0.000051 6 1 0 1.783783 1.390719 0.000048 7 1 0 -1.781017 0.000021 -0.901429 8 8 0 -0.309322 1.156949 -0.000026 9 8 0 -0.309322 -1.156949 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8909316 8.5736127 4.4917972 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.176445019998 -0.000000363929 0.000059379126 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 -2.176445019998 -0.000000363929 0.000059379126 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 -2.176445019998 -0.000000363929 0.000059379126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.176445019998 -0.000000363929 0.000059379126 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.866703940330 -1.255271137160 0.000052988585 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 1.866703940330 -1.255271137160 0.000052988585 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 1.866703940330 -1.255271137160 0.000052988585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.866703940330 -1.255271137160 0.000052988585 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.866703480488 1.255271812778 0.000039105259 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 1.866703480488 1.255271812778 0.000039105259 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 1.866703480488 1.255271812778 0.000039105259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.866703480488 1.255271812778 0.000039105259 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -3.365320478270 -0.000040481054 1.703802933085 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 -3.365320478270 -0.000040481054 1.703802933085 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 48 - 50 -3.365320478270 -0.000040481054 1.703802933085 0.1100000000D+01 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 51 - 51 3.370862738616 -2.628077280544 0.000096867579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 52 - 52 3.370862738616 -2.628077280544 0.000096867579 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 53 - 55 3.370862738616 -2.628077280544 0.000096867579 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.370861618363 2.628078558215 0.000090516566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.370861618363 2.628078558215 0.000090516566 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.370861618363 2.628078558215 0.000090516566 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -3.365635067328 0.000039168788 -1.703453768596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -3.365635067328 0.000039168788 -1.703453768596 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -3.365635067328 0.000039168788 -1.703453768596 0.1100000000D+01 0.1000000000D+01 Atom O8 Shell 25 S 6 bf 66 - 66 -0.584534400066 2.186316444627 -0.000049361059 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 26 SP 3 bf 67 - 70 -0.584534400066 2.186316444627 -0.000049361059 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 27 SP 1 bf 71 - 74 -0.584534400066 2.186316444627 -0.000049361059 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 28 D 1 bf 75 - 80 -0.584534400066 2.186316444627 -0.000049361059 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 81 - 81 -0.584533501972 -2.186316674070 -0.000131312248 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 30 SP 3 bf 82 - 85 -0.584533501972 -2.186316674070 -0.000131312248 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 31 SP 1 bf 86 - 89 -0.584533501972 -2.186316674070 -0.000131312248 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 90 - 95 -0.584533501972 -2.186316674070 -0.000131312248 0.8000000000D+00 0.1000000000D+01 There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 168 primitive gaussians, 95 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.3298885266 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 2.20D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\13dioxole_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11363316. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -267.116105859 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 95 NOA= 19 NOB= 19 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=11316890. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.81D-15 3.33D-09 XBig12= 4.68D+01 5.52D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.81D-15 3.33D-09 XBig12= 1.27D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 4.81D-15 3.33D-09 XBig12= 9.73D-02 9.75D-02. 27 vectors produced by pass 3 Test12= 4.81D-15 3.33D-09 XBig12= 1.96D-04 3.57D-03. 27 vectors produced by pass 4 Test12= 4.81D-15 3.33D-09 XBig12= 4.71D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 4.81D-15 3.33D-09 XBig12= 3.96D-10 3.97D-06. 3 vectors produced by pass 6 Test12= 4.81D-15 3.33D-09 XBig12= 3.03D-13 1.32D-07. 1 vectors produced by pass 7 Test12= 4.81D-15 3.33D-09 XBig12= 2.43D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 162 with 30 vectors. Isotropic polarizability for W= 0.000000 33.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 Alpha occ. eigenvalues -- -1.10762 -1.01372 -0.77018 -0.64959 -0.61415 Alpha occ. eigenvalues -- -0.53802 -0.50113 -0.45092 -0.44322 -0.38866 Alpha occ. eigenvalues -- -0.35748 -0.35354 -0.34757 -0.19221 Alpha virt. eigenvalues -- 0.04110 0.11124 0.11861 0.12967 0.14288 Alpha virt. eigenvalues -- 0.16607 0.16690 0.18938 0.32613 0.39110 Alpha virt. eigenvalues -- 0.48243 0.51763 0.52526 0.54587 0.58282 Alpha virt. eigenvalues -- 0.60356 0.62242 0.66472 0.72520 0.79719 Alpha virt. eigenvalues -- 0.80202 0.81668 0.85112 0.88835 0.95095 Alpha virt. eigenvalues -- 0.99854 1.02784 1.05407 1.06307 1.12001 Alpha virt. eigenvalues -- 1.20942 1.32561 1.33990 1.35143 1.40625 Alpha virt. eigenvalues -- 1.50418 1.53571 1.68591 1.69716 1.82586 Alpha virt. eigenvalues -- 1.86455 1.87632 1.88383 1.91815 1.92492 Alpha virt. eigenvalues -- 1.94137 2.04574 2.05813 2.08084 2.08164 Alpha virt. eigenvalues -- 2.24474 2.38303 2.38680 2.44022 2.46357 Alpha virt. eigenvalues -- 2.47873 2.52779 2.53168 2.62044 2.69438 Alpha virt. eigenvalues -- 2.72691 2.74104 2.81541 2.81993 2.94320 Alpha virt. eigenvalues -- 2.99684 3.14752 3.23181 3.25974 3.39609 Alpha virt. eigenvalues -- 3.71794 3.94751 4.06278 4.25140 4.43804 Alpha virt. eigenvalues -- 4.60841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17704 -19.17704 -10.29397 -10.23448 -10.23357 1 1 C 1S 0.00000 0.00003 0.99305 0.00001 0.00000 2 2S 0.00001 0.00032 0.04847 -0.00051 0.00000 3 2PX 0.00001 0.00024 0.00101 0.00018 0.00000 4 2PY 0.00043 -0.00002 0.00000 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00013 -0.00268 -0.01328 0.00294 0.00000 7 3PX -0.00004 -0.00081 -0.00038 0.00201 0.00000 8 3PY -0.00117 0.00006 0.00000 0.00000 0.00049 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 0.00021 -0.00863 0.00028 0.00000 11 4YY 0.00002 0.00040 -0.00869 0.00006 0.00000 12 4ZZ 0.00001 0.00011 -0.00874 -0.00007 0.00000 13 4XY 0.00020 -0.00001 0.00000 0.00000 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 -0.00009 0.70174 0.70224 17 2S -0.00015 0.00024 -0.00034 0.03420 0.03492 18 2PX 0.00027 -0.00021 -0.00004 -0.00076 -0.00073 19 2PY 0.00009 -0.00014 -0.00017 -0.00048 0.00006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00166 -0.00128 0.00053 -0.00451 -0.01155 22 3PX -0.00170 0.00052 -0.00115 0.00011 -0.00030 23 3PY -0.00015 0.00054 0.00082 0.00008 -0.00312 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 0.00005 0.00018 -0.00646 -0.00604 26 4YY -0.00017 -0.00002 -0.00001 -0.00653 -0.00608 27 4ZZ -0.00003 -0.00002 -0.00013 -0.00696 -0.00679 28 4XY 0.00000 0.00010 -0.00002 -0.00002 -0.00016 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 -0.00009 0.70189 -0.70209 32 2S 0.00017 0.00022 -0.00034 0.03421 -0.03491 33 2PX -0.00029 -0.00019 -0.00004 -0.00076 0.00073 34 2PY 0.00010 0.00013 0.00017 0.00048 0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00177 -0.00112 0.00053 -0.00451 0.01155 37 3PX 0.00174 0.00035 -0.00115 0.00011 0.00030 38 3PY -0.00020 -0.00052 -0.00082 -0.00007 -0.00312 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00016 0.00004 0.00018 -0.00647 0.00604 41 4YY 0.00017 -0.00003 -0.00001 -0.00653 0.00608 42 4ZZ 0.00003 -0.00002 -0.00013 -0.00696 0.00679 43 4XY -0.00001 -0.00010 0.00002 0.00002 -0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00012 -0.00017 -0.00013 0.00000 47 2S 0.00000 0.00001 0.00257 0.00013 0.00000 48 3PX 0.00000 -0.00006 0.00000 -0.00013 0.00000 49 3PY -0.00002 0.00000 0.00000 0.00000 -0.00003 50 3PZ 0.00000 0.00005 0.00008 -0.00005 0.00000 51 5 H 1S 0.00005 0.00012 0.00007 -0.00048 -0.00042 52 2S 0.00033 0.00011 0.00068 0.00109 0.00107 53 3PX -0.00003 0.00000 0.00001 0.00015 0.00028 54 3PY 0.00007 -0.00001 0.00000 -0.00002 -0.00006 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00004 0.00012 0.00007 -0.00048 0.00042 57 2S -0.00032 0.00014 0.00068 0.00109 -0.00107 58 3PX 0.00003 -0.00001 0.00001 0.00015 -0.00028 59 3PY 0.00007 0.00000 0.00000 0.00002 -0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 H 1S 0.00001 0.00012 -0.00017 -0.00013 0.00000 62 2S 0.00000 0.00001 0.00257 0.00013 0.00000 63 3PX 0.00000 -0.00006 0.00000 -0.00013 0.00000 64 3PY -0.00002 0.00000 0.00000 0.00000 -0.00003 65 3PZ 0.00000 -0.00005 -0.00008 0.00005 0.00000 66 8 O 1S 0.73415 0.66822 -0.00006 0.00006 0.00004 67 2S 0.01902 0.01743 0.00004 0.00051 -0.00014 68 2PX 0.00022 0.00018 0.00010 -0.00003 0.00000 69 2PY -0.00068 -0.00060 -0.00001 -0.00008 -0.00003 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S 0.00980 0.00843 0.00106 -0.00221 -0.00033 72 3PX 0.00028 0.00013 -0.00057 -0.00033 0.00096 73 3PY -0.00024 -0.00029 0.00053 0.00113 -0.00016 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XX -0.00606 -0.00551 -0.00021 -0.00016 0.00052 76 4YY -0.00607 -0.00556 -0.00054 0.00017 0.00012 77 4ZZ -0.00604 -0.00543 0.00014 0.00048 -0.00023 78 4XY -0.00002 -0.00001 -0.00025 0.00010 -0.00030 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 O 1S -0.66821 0.73417 -0.00006 0.00006 -0.00004 82 2S -0.01730 0.01913 0.00004 0.00051 0.00014 83 2PX -0.00021 0.00020 0.00010 -0.00003 0.00000 84 2PY -0.00062 0.00066 0.00001 0.00008 -0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00897 0.00932 0.00106 -0.00221 0.00033 87 3PX -0.00027 0.00015 -0.00057 -0.00033 -0.00096 88 3PY -0.00022 0.00032 -0.00053 -0.00113 -0.00016 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00552 -0.00605 -0.00021 -0.00016 -0.00052 91 4YY 0.00553 -0.00611 -0.00054 0.00017 -0.00012 92 4ZZ 0.00550 -0.00597 0.00014 0.00048 0.00023 93 4XY -0.00001 0.00001 0.00025 -0.00010 -0.00030 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.10762 -1.01372 -0.77018 -0.64959 -0.61415 1 1 C 1S -0.08185 0.00000 0.11448 -0.12749 0.00000 2 2S 0.15975 0.00000 -0.24188 0.27102 0.00000 3 2PX 0.08694 0.00000 0.00375 -0.08441 0.00000 4 2PY 0.00000 0.12533 0.00000 0.00000 -0.22116 5 2PZ -0.00001 0.00000 0.00001 0.00001 -0.00001 6 3S 0.01960 0.00000 -0.16126 0.23848 0.00000 7 3PX -0.01336 0.00000 0.00802 -0.03051 0.00000 8 3PY 0.00000 0.00399 0.00000 0.00000 -0.05314 9 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 10 4XX 0.00507 0.00000 0.01079 -0.00733 0.00000 11 4YY 0.00714 0.00000 -0.00394 -0.01295 0.00000 12 4ZZ -0.01474 0.00000 0.00848 -0.00139 0.00000 13 4XY 0.00000 0.02475 0.00000 0.00000 -0.01981 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.05911 0.04469 -0.13145 -0.06916 0.09849 17 2S 0.10937 -0.08577 0.26408 0.13998 -0.20544 18 2PX -0.07626 0.07592 -0.00009 0.11699 0.00255 19 2PY 0.00986 0.04794 0.08213 0.16837 0.14622 20 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 21 3S 0.03580 0.01367 0.16990 0.10903 -0.17076 22 3PX 0.00553 -0.03861 0.00787 0.03238 -0.01927 23 3PY -0.00116 0.02490 0.01257 0.02813 0.03473 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01075 -0.01338 -0.00811 -0.01618 -0.00232 26 4YY -0.00199 0.01019 0.00569 0.00603 0.00805 27 4ZZ -0.00942 0.00696 -0.01434 -0.00411 0.01072 28 4XY 0.00359 -0.00915 0.00006 -0.01084 -0.00288 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 -0.05911 -0.04469 -0.13145 -0.06916 -0.09849 32 2S 0.10937 0.08577 0.26408 0.13998 0.20544 33 2PX -0.07626 -0.07592 -0.00009 0.11699 -0.00255 34 2PY -0.00986 0.04794 -0.08213 -0.16837 0.14622 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.03580 -0.01367 0.16990 0.10903 0.17076 37 3PX 0.00553 0.03861 0.00787 0.03238 0.01927 38 3PY 0.00116 0.02490 -0.01257 -0.02813 0.03473 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01075 0.01338 -0.00811 -0.01618 0.00232 41 4YY -0.00199 -0.01019 0.00569 0.00603 -0.00805 42 4ZZ -0.00942 -0.00696 -0.01434 -0.00411 -0.01072 43 4XY -0.00359 -0.00915 -0.00006 0.01084 -0.00288 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.02598 0.00000 -0.07489 0.11880 0.00000 47 2S 0.00349 0.00000 -0.02046 0.04149 0.00000 48 3PX 0.00398 0.00000 -0.00401 0.00396 0.00000 49 3PY 0.00000 0.00135 0.00000 0.00000 -0.00273 50 3PZ -0.00364 0.00000 0.00652 -0.00803 0.00000 51 5 H 1S 0.01287 -0.01464 0.07292 0.04734 -0.12912 52 2S -0.00349 0.01297 0.01880 0.01414 -0.05838 53 3PX -0.00238 0.00354 -0.00500 -0.00090 0.00804 54 3PY 0.00084 -0.00081 0.00567 0.00488 -0.00511 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.01287 0.01464 0.07292 0.04734 0.12912 57 2S -0.00349 -0.01297 0.01880 0.01414 0.05838 58 3PX -0.00238 -0.00354 -0.00500 -0.00090 -0.00804 59 3PY -0.00084 -0.00081 -0.00567 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3PZ 0.44034 40 4XX 0.00667 41 4YY 0.00214 42 4ZZ -0.02641 43 4XY 0.01919 44 4XZ 0.00905 45 4YZ 0.00936 46 4 H 1S 0.54473 47 2S 0.33751 48 3PX 0.00365 49 3PY 0.00109 50 3PZ 0.00609 51 5 H 1S 0.53262 52 2S 0.33255 53 3PX 0.00551 54 3PY 0.00465 55 3PZ 0.00336 56 6 H 1S 0.53262 57 2S 0.33255 58 3PX 0.00551 59 3PY 0.00465 60 3PZ 0.00336 61 7 H 1S 0.54473 62 2S 0.33750 63 3PX 0.00365 64 3PY 0.00109 65 3PZ 0.00609 66 8 O 1S 1.99238 67 2S 0.90053 68 2PX 0.81572 69 2PY 0.95697 70 2PZ 1.13805 71 3S 1.00905 72 3PX 0.40794 73 3PY 0.56327 74 3PZ 0.69439 75 4XX 0.00993 76 4YY -0.00046 77 4ZZ -0.01523 78 4XY 0.01106 79 4XZ 0.00469 80 4YZ 0.00381 81 9 O 1S 1.99238 82 2S 0.90053 83 2PX 0.81572 84 2PY 0.95697 85 2PZ 1.13805 86 3S 1.00905 87 3PX 0.40794 88 3PY 0.56327 89 3PZ 0.69439 90 4XX 0.00993 91 4YY -0.00046 92 4ZZ -0.01523 93 4XY 0.01106 94 4XZ 0.00469 95 4YZ 0.00381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529851 -0.058645 -0.058645 0.371805 0.006078 0.006078 2 C -0.058645 4.754425 0.635103 0.005076 0.384049 -0.040612 3 C -0.058645 0.635103 4.754426 0.005077 -0.040612 0.384049 4 H 0.371805 0.005076 0.005077 0.670303 -0.000168 -0.000168 5 H 0.006078 0.384049 -0.040612 -0.000168 0.559508 0.000866 6 H 0.006078 -0.040612 0.384049 -0.000168 0.000866 0.559508 7 H 0.371814 0.005075 0.005074 -0.074726 -0.000168 -0.000168 8 O 0.263309 -0.046081 0.250272 -0.042068 0.002767 -0.033621 9 O 0.263309 0.250272 -0.046081 -0.042067 -0.033621 0.002767 7 8 9 1 C 0.371814 0.263309 0.263309 2 C 0.005075 -0.046081 0.250272 3 C 0.005074 0.250272 -0.046081 4 H -0.074726 -0.042068 -0.042067 5 H -0.000168 0.002767 -0.033621 6 H -0.000168 -0.033621 0.002767 7 H 0.670264 -0.042057 -0.042057 8 O -0.042057 8.179329 -0.039749 9 O -0.042057 -0.039749 8.179328 Mulliken charges: 1 1 C 0.305045 2 C 0.111338 3 C 0.111337 4 H 0.106937 5 H 0.121300 6 H 0.121300 7 H 0.106948 8 O -0.492103 9 O -0.492102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518930 2 C 0.232638 3 C 0.232637 8 O -0.492103 9 O -0.492102 APT charges: 1 1 C 0.771577 2 C 0.239294 3 C 0.239292 4 H -0.078864 5 H 0.084096 6 H 0.084096 7 H -0.078839 8 O -0.630327 9 O -0.630326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.613874 2 C 0.323390 3 C 0.323389 8 O -0.630327 9 O -0.630326 Electronic spatial extent (au): = 298.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5761 Y= 0.0000 Z= 0.0002 Tot= 0.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1066 YY= -30.9505 ZZ= -29.4147 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7173 YY= -3.1266 ZZ= -1.5908 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6166 YYY= 0.0000 ZZZ= -0.0005 XYY= 6.2963 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.4797 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.7360 YYYY= -156.1544 ZZZZ= -33.6899 XXXY= 0.0000 XXXZ= 0.0010 YYYX= 0.0000 YYYZ= -0.0008 ZZZX= -0.0008 ZZZY= -0.0007 XXYY= -47.3127 XXZZ= -36.7332 YYZZ= -32.2558 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.773298885266D+02 E-N=-9.796849949133D+02 KE= 2.647849787779D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177040 29.026854 2 O -19.177037 29.027106 3 O -10.293971 15.889267 4 O -10.234477 15.874035 5 O -10.233567 15.888194 6 O -1.107623 2.297994 7 O -1.013721 2.788406 8 O -0.770185 1.770652 9 O -0.649590 1.926074 10 O -0.614152 1.773714 11 O -0.538016 1.342100 12 O -0.501132 1.254197 13 O -0.450922 1.612825 14 O -0.443223 1.787657 15 O -0.388658 2.020038 16 O -0.357484 2.535096 17 O -0.353543 1.347324 18 O -0.347569 2.235864 19 O -0.192207 1.995090 20 V 0.041101 1.660198 21 V 0.111241 1.848054 22 V 0.118613 1.004030 23 V 0.129674 1.383434 24 V 0.142876 1.876381 25 V 0.166067 1.411990 26 V 0.166897 1.107449 27 V 0.189384 2.551036 28 V 0.326132 1.725920 29 V 0.391098 2.434948 30 V 0.482428 1.792223 31 V 0.517631 1.927643 32 V 0.525255 2.569787 33 V 0.545871 2.658750 34 V 0.582816 1.856806 35 V 0.603556 2.577542 36 V 0.622422 2.157598 37 V 0.664719 2.018596 38 V 0.725201 2.052426 39 V 0.797188 2.422991 40 V 0.802022 2.608025 41 V 0.816677 2.714347 42 V 0.851116 2.317907 43 V 0.888346 2.599457 44 V 0.950952 3.461292 45 V 0.998536 2.438695 46 V 1.027838 2.427818 47 V 1.054072 2.678917 48 V 1.063072 3.195114 49 V 1.120007 2.691818 50 V 1.209421 2.635358 51 V 1.325606 2.466391 52 V 1.339903 3.224466 53 V 1.351428 2.479412 54 V 1.406246 2.521684 55 V 1.504176 2.828183 56 V 1.535714 2.610877 57 V 1.685907 2.856407 58 V 1.697156 2.715317 59 V 1.825857 3.062552 60 V 1.864554 3.505724 61 V 1.876315 3.381289 62 V 1.883831 3.074816 63 V 1.918150 2.934479 64 V 1.924923 3.710646 65 V 1.941366 3.505449 66 V 2.045738 3.116870 67 V 2.058128 3.112302 68 V 2.080839 3.347854 69 V 2.081637 3.555885 70 V 2.244736 3.386038 71 V 2.383034 3.344439 72 V 2.386797 3.810493 73 V 2.440221 3.949584 74 V 2.463573 3.655749 75 V 2.478732 3.658664 76 V 2.527786 4.099304 77 V 2.531682 3.637343 78 V 2.620445 4.305029 79 V 2.694379 3.795851 80 V 2.726913 4.119411 81 V 2.741038 4.317688 82 V 2.815414 3.988360 83 V 2.819933 4.395796 84 V 2.943201 4.255730 85 V 2.996837 4.859097 86 V 3.147518 4.903940 87 V 3.231812 4.972677 88 V 3.259742 5.263455 89 V 3.396091 5.053882 90 V 3.717937 6.251512 91 V 3.947512 10.542601 92 V 4.062783 10.954510 93 V 4.251401 10.319092 94 V 4.438044 9.862979 95 V 4.608408 9.312830 Total kinetic energy from orbitals= 2.647849787779D+02 Exact polarizability: 40.727 0.000 37.916 0.000 0.000 22.186 Approx polarizability: 52.365 0.000 69.606 0.000 0.000 30.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -110.1786 -15.2589 -0.8379 -0.0007 0.0009 0.0013 Low frequencies --- 10.0941 515.0227 714.6113 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2618634 3.9508043 24.1744273 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -110.1637 515.0227 714.6113 Red. masses -- 2.7282 4.5283 1.1935 Frc consts -- 0.0195 0.7077 0.3591 IR Inten -- 9.4204 0.0000 53.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.10 0.00 0.00 0.34 0.00 0.00 0.09 3 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 4 1 0.40 0.00 0.48 0.00 -0.08 0.00 0.02 0.00 -0.01 5 1 0.00 0.00 0.20 0.00 0.00 0.59 0.00 0.00 -0.70 6 1 0.00 0.00 0.20 0.00 0.00 -0.59 0.00 0.00 -0.70 7 1 -0.40 0.00 0.48 0.00 0.08 0.00 -0.02 0.00 -0.01 8 8 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 9 8 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 725.6548 785.5210 887.6034 Red. masses -- 8.0813 1.2627 9.0773 Frc consts -- 2.5072 0.4591 4.2135 IR Inten -- 3.8665 0.0000 8.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 2 6 -0.17 -0.02 0.00 0.00 0.00 -0.11 -0.22 0.34 0.00 3 6 -0.17 0.02 0.00 0.00 0.00 0.11 0.22 0.34 0.00 4 1 0.31 0.00 0.02 0.00 -0.01 0.00 0.00 0.04 0.00 5 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.29 0.30 0.00 6 1 0.18 -0.35 0.00 0.00 0.00 -0.70 0.29 0.30 0.00 7 1 0.31 0.00 -0.02 0.00 0.01 0.00 0.00 0.04 0.00 8 8 0.01 0.45 0.00 0.00 0.00 0.01 0.29 -0.15 0.00 9 8 0.01 -0.45 0.00 0.00 0.00 -0.01 -0.29 -0.15 0.00 7 8 9 A A A Frequencies -- 941.8377 1013.0343 1017.2145 Red. masses -- 3.4088 5.4319 5.6866 Frc consts -- 1.7816 3.2843 3.4668 IR Inten -- 105.3203 12.3654 9.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 -0.19 0.00 0.49 0.00 0.00 2 6 0.06 0.05 0.00 0.34 -0.04 0.00 -0.24 0.01 0.00 3 6 -0.06 0.05 0.00 -0.34 -0.04 0.00 -0.24 -0.01 0.00 4 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 -0.01 5 1 0.34 0.36 0.00 0.49 0.13 0.00 -0.29 -0.02 0.00 6 1 -0.34 0.36 0.00 -0.49 0.13 0.00 -0.29 0.02 0.00 7 1 0.00 0.40 0.00 0.00 0.24 0.00 0.46 0.00 0.01 8 8 0.02 -0.20 0.00 0.20 0.07 0.00 -0.02 -0.16 0.00 9 8 -0.02 -0.20 0.00 -0.20 0.07 0.00 -0.02 0.16 0.00 10 11 12 A A A Frequencies -- 1127.6849 1147.7397 1198.0205 Red. masses -- 1.6878 1.4932 1.0374 Frc consts -- 1.2646 1.1589 0.8772 IR Inten -- 34.3489 10.4030 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.07 0.00 0.01 -0.65 0.00 -0.25 0.00 0.71 0.00 5 1 0.36 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 6 1 0.36 -0.58 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 1 -0.07 0.00 -0.01 0.65 0.00 -0.25 0.00 -0.71 0.00 8 8 0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 9 8 0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A A A Frequencies -- 1211.7764 1310.0047 1464.3024 Red. masses -- 2.4928 1.2750 1.3772 Frc consts -- 2.1567 1.2891 1.7398 IR Inten -- 184.1410 1.9178 8.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.12 0.01 0.00 -0.08 -0.06 0.00 -0.06 -0.04 0.00 3 6 0.12 -0.01 0.00 0.08 -0.06 0.00 0.06 -0.04 0.00 4 1 0.08 0.00 -0.02 0.00 -0.31 0.00 0.00 0.66 0.00 5 1 0.51 0.42 0.00 0.41 0.47 0.00 0.12 0.17 0.00 6 1 0.51 -0.42 0.00 -0.41 0.47 0.00 -0.12 0.17 0.00 7 1 0.08 0.00 0.02 0.00 -0.31 0.00 0.00 0.66 0.00 8 8 -0.18 -0.02 0.00 0.02 0.03 0.00 -0.05 0.02 0.00 9 8 -0.18 0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1566.8151 1710.5161 2999.7165 Red. masses -- 1.1000 5.9089 1.0534 Frc consts -- 1.5910 10.1861 5.5847 IR Inten -- 8.7818 34.1698 104.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 2 6 0.01 0.00 0.00 0.07 0.46 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 4 1 0.56 0.00 0.42 0.03 0.00 -0.01 0.38 0.00 -0.59 5 1 0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.00 0.01 0.00 0.00 7 1 0.56 0.00 -0.42 0.03 0.00 0.01 0.38 0.00 0.59 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3037.6321 3295.4220 3321.4180 Red. masses -- 1.1191 1.0882 1.1134 Frc consts -- 6.0838 6.9630 7.2371 IR Inten -- 79.9237 2.4088 1.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.40 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.52 -0.47 0.00 0.51 -0.48 0.00 6 1 0.00 0.00 0.00 -0.52 -0.47 0.00 0.51 0.48 0.00 7 1 0.40 0.00 0.58 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 -- 202.98674 210.49950 401.78600 X 0.00000 1.00000 -0.00001 Y 1.00000 0.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42670 0.41147 0.21557 Rotational constants (GHZ): 8.89093 8.57361 4.49180 1 imaginary frequencies ignored. Zero-point vibrational energy 179389.3 (Joules/Mol) 42.87507 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 741.00 1028.16 1044.05 1130.19 1277.06 (Kelvin) 1355.09 1457.53 1463.54 1622.49 1651.34 1723.68 1743.47 1884.80 2106.80 2254.29 2461.05 4315.92 4370.47 4741.37 4778.77 Zero-point correction= 0.068326 (Hartree/Particle) Thermal correction to Energy= 0.071934 Thermal correction to Enthalpy= 0.072878 Thermal correction to Gibbs Free Energy= 0.041907 Sum of electronic and zero-point Energies= -267.047780 Sum of electronic and thermal Energies= -267.044172 Sum of electronic and thermal Enthalpies= -267.043228 Sum of electronic and thermal Free Energies= -267.074199 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.139 12.345 65.184 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.355 Vibrational 43.362 6.384 2.090 Vibration 1 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.529802D-19 -19.275886 -44.384369 Total V=0 0.141815D+13 12.151721 27.980371 Vib (Bot) 0.470181D-31 -31.327735 -72.134775 Vib (Bot) 1 0.314839D+00 -0.501911 -1.155693 Vib (V=0) 0.125856D+01 0.099873 0.229965 Vib (V=0) 1 0.109087D+01 0.037772 0.086973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.469033D+05 4.671203 10.755843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000660609 0.000000086 -0.000000066 2 6 -0.000090149 0.000043167 -0.000002731 3 6 -0.000090252 -0.000043049 0.000003199 4 1 -0.000043589 -0.000000731 0.000039015 5 1 -0.000019495 -0.000050175 -0.000000321 6 1 -0.000019559 0.000050099 0.000000388 7 1 -0.000043469 0.000000705 -0.000038520 8 8 -0.000176991 0.000168366 -0.000002052 9 8 -0.000177106 -0.000168467 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660609 RMS 0.000147626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000356102 RMS 0.000099204 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 --- -0.00138 0.01149 0.02178 0.03453 0.08378 Eigenvalues --- 0.09195 0.10343 0.10440 0.11435 0.12057 Eigenvalues --- 0.20473 0.26042 0.26527 0.29554 0.31589 Eigenvalues --- 0.34191 0.38153 0.38379 0.39210 0.42870 Eigenvalues --- 0.59223 Eigenvalue 1 is -1.38D-03 should be greater than 0.000000 Eigenvector: D4 D1 D2 D5 D6 1 0.36927 -0.36927 -0.36926 0.36925 0.36915 D3 D11 D13 D12 D14 1 -0.36915 -0.23244 0.23244 -0.18196 0.18196 Angle between quadratic step and forces= 33.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035576 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07754 0.00001 0.00000 -0.00005 -0.00005 2.07749 R2 2.07753 0.00001 0.00000 -0.00006 -0.00006 2.07747 R3 2.70447 0.00012 0.00000 0.00044 0.00044 2.70491 R4 2.70447 0.00012 0.00000 0.00044 0.00044 2.70491 R5 2.51054 -0.00012 0.00000 -0.00013 -0.00013 2.51042 R6 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R7 2.62210 0.00006 0.00000 -0.00005 -0.00005 2.62205 R8 2.03644 -0.00002 0.00000 -0.00006 -0.00006 2.03638 R9 2.62210 0.00006 0.00000 -0.00005 -0.00005 2.62205 A1 1.92291 0.00005 0.00000 0.00099 0.00099 1.92390 A2 1.91441 0.00007 0.00000 0.00002 0.00002 1.91443 A3 1.91440 0.00008 0.00000 0.00003 0.00003 1.91443 A4 1.91440 0.00008 0.00000 0.00003 0.00003 1.91443 A5 1.91441 0.00007 0.00000 0.00002 0.00002 1.91443 A6 1.88289 -0.00036 0.00000 -0.00114 -0.00114 1.88175 A7 2.31057 -0.00002 0.00000 -0.00021 -0.00021 2.31036 A8 1.93379 -0.00006 0.00000 -0.00019 -0.00019 1.93360 A9 2.03882 0.00008 0.00000 0.00040 0.00040 2.03923 A10 2.31057 -0.00002 0.00000 -0.00021 -0.00021 2.31036 A11 1.93379 -0.00006 0.00000 -0.00019 -0.00019 1.93360 A12 2.03882 0.00008 0.00000 0.00040 0.00040 2.03923 A13 1.83715 0.00024 0.00000 0.00076 0.00076 1.83792 A14 1.83715 0.00024 0.00000 0.00076 0.00076 1.83792 D1 2.08436 -0.00008 0.00000 -0.00078 -0.00078 2.08357 D2 -2.08463 0.00008 0.00000 0.00048 0.00048 -2.08415 D3 -0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00029 D4 -2.08434 0.00008 0.00000 0.00076 0.00076 -2.08357 D5 2.08465 -0.00008 0.00000 -0.00050 -0.00050 2.08415 D6 0.00016 0.00000 0.00000 0.00013 0.00013 0.00029 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14155 D9 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.00012 0.00000 0.00000 -0.00006 -0.00006 -0.00018 D12 3.14151 0.00000 0.00000 -0.00006 -0.00006 3.14145 D13 0.00006 0.00000 0.00000 0.00012 0.00012 0.00018 D14 -3.14153 0.00000 0.00000 0.00008 0.00008 -3.14145 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-6.207638D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4311 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4311 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3285 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0776 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3876 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.0776 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3876 -DE/DX = 0.0001 ! ! A1 A(4,1,7) 110.1744 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 109.6874 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 109.687 -DE/DX = 0.0001 ! ! A4 A(7,1,8) 109.687 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 109.6874 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.8814 -DE/DX = -0.0004 ! ! A7 A(3,2,5) 132.3859 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7981 -DE/DX = -0.0001 ! ! A9 A(5,2,9) 116.816 -DE/DX = 0.0001 ! ! A10 A(2,3,6) 132.3859 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.7981 -DE/DX = -0.0001 ! ! A12 A(6,3,8) 116.816 -DE/DX = 0.0001 ! ! A13 A(1,8,3) 105.2612 -DE/DX = 0.0002 ! ! A14 A(1,9,2) 105.2612 -DE/DX = 0.0002 ! ! D1 D(4,1,8,3) 119.4249 -DE/DX = -0.0001 ! ! D2 D(7,1,8,3) -119.4404 -DE/DX = 0.0001 ! ! D3 D(9,1,8,3) -0.0076 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -119.4238 -DE/DX = 0.0001 ! ! D5 D(7,1,9,2) 119.4415 -DE/DX = -0.0001 ! ! D6 D(8,1,9,2) 0.009 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0009 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 179.9994 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -179.9978 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0025 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -0.0072 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 179.9954 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 0.0033 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -179.9964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d,p)|C3H4O2|SH5214|07 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,-3.4016712644,0.510836375,-0 .0000091865|C,-5.5412108085,1.1751058734,-0.0000125682|C,-5.5412160384 ,-0.1534162369,-0.000019915|H,-2.7725454679,0.5108550122,0.9015730715| H,-6.3371743697,1.9015668755,0.0000106515|H,-6.337185236,-0.8798709991 ,0.0000072907|H,-2.7723789947,0.5108128626,-0.9014695188|O,-4.24407884 9,-0.6461091803,-0.0000667293|O,-4.2440697914,1.6677886077,-0.00011009 6||Version=EM64W-G09RevD.01|State=1-A|HF=-267.1161059|RMSD=5.242e-009| RMSF=1.476e-004|ZeroPoint=0.0683258|Thermal=0.0719341|Dipole=-0.226674 3,0.0000027,0.0000694|DipoleDeriv=1.1148542,-0.0000024,0.0000732,-0.00 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583454,-0.05117925,0.00000240,0.03099757,0.35496950,-0.00000608,0.0000 1532,-0.07618006,0.00001080,0.00001154,-0.02645201,0.00000749,0.000000 98,0.01712876,-0.01605285,0.01775939,0.01286947,-0.00000044,-0.0000001 7,-0.00146132,0.00000012,-0.00000044,0.00846993,0.01604386,-0.01775435 ,0.01287319,-0.00000216,-0.00000142,-0.00596914,-0.00000073,-0.0000308 6,0.05872117||-0.00066061,-0.00000009,0.00000007,0.00009015,-0.0000431 7,0.00000273,0.00009025,0.00004305,-0.00000320,0.00004359,0.00000073,- 0.00003901,0.00001949,0.00005017,0.00000032,0.00001956,-0.00005010,-0. 00000039,0.00004347,-0.00000070,0.00003852,0.00017699,-0.00016837,0.00 000205,0.00017711,0.00016847,-0.00000109|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:15:34 2017.