Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1596. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadie ne.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.0989 0.56044 0. H -4.46504 1.48738 0.45056 C -4.91755 -0.46091 -0.2544 H -5.97499 -0.44135 -0.0351 H -4.592 -1.38749 -0.70641 C -2.65994 0.56041 -0.30439 C -1.84123 -0.46088 -0.04999 H -0.78379 -0.44118 -0.26932 H -2.16659 -1.3875 0.40204 H -2.29379 1.48734 -0.75498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(1,3) 1.3334 estimate D2E/DX2 ! ! R3 R(1,6) 1.4708 estimate D2E/DX2 ! ! R4 R(3,4) 1.0801 estimate D2E/DX2 ! ! R5 R(3,5) 1.0811 estimate D2E/DX2 ! ! R6 R(6,7) 1.3334 estimate D2E/DX2 ! ! R7 R(6,10) 1.0937 estimate D2E/DX2 ! ! R8 R(7,8) 1.0801 estimate D2E/DX2 ! ! R9 R(7,9) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4809 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.3794 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.135 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.2598 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.4603 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.2786 estimate D2E/DX2 ! ! A7 A(1,6,7) 124.1408 estimate D2E/DX2 ! ! A8 A(1,6,10) 114.3784 estimate D2E/DX2 ! ! A9 A(7,6,10) 121.4761 estimate D2E/DX2 ! ! A10 A(6,7,8) 123.2566 estimate D2E/DX2 ! ! A11 A(6,7,9) 123.4663 estimate D2E/DX2 ! ! A12 A(8,7,9) 113.2757 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.109 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.4426 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2784 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.2732 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 136.2306 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -42.9908 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -44.5471 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 136.2316 estimate D2E/DX2 ! ! D9 D(1,6,7,8) -179.2761 estimate D2E/DX2 ! ! D10 D(1,6,7,9) 0.2737 estimate D2E/DX2 ! ! D11 D(10,6,7,8) -0.1077 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 179.442 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.098901 0.560440 0.000000 2 1 0 -4.465038 1.487383 0.450559 3 6 0 -4.917546 -0.460911 -0.254402 4 1 0 -5.974985 -0.441348 -0.035100 5 1 0 -4.592003 -1.387489 -0.706406 6 6 0 -2.659943 0.560411 -0.304390 7 6 0 -1.841229 -0.460876 -0.049991 8 1 0 -0.783794 -0.441184 -0.269323 9 1 0 -2.166593 -1.387502 0.402039 10 1 0 -2.293793 1.487337 -0.754977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093748 0.000000 3 C 1.333438 2.120751 0.000000 4 H 2.127088 2.497160 1.080117 0.000000 5 H 2.129926 3.101544 1.081126 1.805125 0.000000 6 C 1.470800 2.165084 2.478380 3.473549 2.772866 7 C 2.478440 3.306151 3.083101 4.133829 2.975945 8 H 3.473575 4.217720 4.133826 5.196472 3.948289 9 H 2.773072 3.681055 2.976110 3.948436 2.666695 10 H 2.165073 2.483469 3.306104 4.217727 3.680862 6 7 8 9 10 6 C 0.000000 7 C 1.333431 0.000000 8 H 2.127054 1.080122 0.000000 9 H 2.129977 1.081124 1.805097 0.000000 10 H 1.093748 2.120696 2.497028 3.101542 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719504 0.543387 -0.152197 2 1 0 1.085640 1.470330 -0.602756 3 6 0 1.538149 -0.477963 0.102205 4 1 0 2.595588 -0.458401 -0.117097 5 1 0 1.212605 -1.404542 0.554209 6 6 0 -0.719454 0.543358 0.152193 7 6 0 -1.538168 -0.477929 -0.102206 8 1 0 -2.595603 -0.458237 0.117126 9 1 0 -1.212805 -1.404555 -0.554236 10 1 0 -1.085604 1.470284 0.602780 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5087354 5.5959674 4.6177051 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.359664769573 1.026852193290 -0.287610301797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.359664769573 1.026852193290 -0.287610301797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.359664769573 1.026852193290 -0.287610301797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.359664769573 1.026852193290 -0.287610301797 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.051562863149 2.778521963354 -1.139043116148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.051562863149 2.778521963354 -1.139043116148 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.906679804881 -0.903219935666 0.193139881450 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 8 SP 3 bf 19 - 22 2.906679804881 -0.903219935666 0.193139881450 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 9 SP 1 bf 23 - 26 2.906679804881 -0.903219935666 0.193139881450 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.906679804881 -0.903219935666 0.193139881450 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.904949747109 -0.866251812996 -0.221280914533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.904949747109 -0.866251812996 -0.221280914533 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.291491836650 -2.654198803107 1.047303784700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.291491836650 -2.654198803107 1.047303784700 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.359571408104 1.026798605899 0.287603001155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.359571408104 1.026798605899 0.287603001155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.359571408104 1.026798605899 0.287603001155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.359571408104 1.026798605899 0.287603001155 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.906716728573 -0.903154010811 -0.193141210558 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.906716728573 -0.903154010811 -0.193141210558 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.906716728573 -0.903154010811 -0.193141210558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.906716728573 -0.903154010811 -0.193141210558 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.904979546391 -0.865942767169 0.221336995305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.904979546391 -0.865942767169 0.221336995305 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.291868785517 -2.654223984320 -1.047353906536 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.291868785517 -2.654223984320 -1.047353906536 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.051494741666 2.778434287972 1.139088935707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.051494741666 2.778434287972 1.139088935707 0.1612777588D+00 0.1000000000D+01 There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.9104086020 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.92D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.984478537 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19184 -10.19152 -10.18001 -10.18001 -0.80049 Alpha occ. eigenvalues -- -0.72323 -0.61667 -0.53160 -0.48187 -0.43588 Alpha occ. eigenvalues -- -0.42511 -0.37418 -0.33987 -0.29628 -0.23579 Alpha virt. eigenvalues -- -0.01266 0.06201 0.11759 0.13473 0.15031 Alpha virt. eigenvalues -- 0.16731 0.18753 0.21570 0.32451 0.33726 Alpha virt. eigenvalues -- 0.39769 0.48877 0.53765 0.53997 0.56740 Alpha virt. eigenvalues -- 0.58475 0.64745 0.65802 0.66467 0.68814 Alpha virt. eigenvalues -- 0.69415 0.84497 0.84591 0.87425 0.88989 Alpha virt. eigenvalues -- 0.90038 0.95575 0.95661 0.97150 1.09832 Alpha virt. eigenvalues -- 1.13805 1.16624 1.24849 1.49934 1.50182 Alpha virt. eigenvalues -- 1.56745 1.65916 1.77890 1.78472 1.92293 Alpha virt. eigenvalues -- 1.96896 2.01173 2.09713 2.12029 2.20111 Alpha virt. eigenvalues -- 2.25868 2.37355 2.44315 2.49614 2.65315 Alpha virt. eigenvalues -- 2.71173 2.83773 3.03633 4.10075 4.13649 Alpha virt. eigenvalues -- 4.22949 4.43648 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19184 -10.19152 -10.18001 -10.18001 -0.80049 1 1 C 1S 0.70358 -0.69942 -0.03485 -0.01404 -0.13497 2 2S 0.03490 -0.03489 -0.00213 -0.00102 0.26116 3 2PX 0.00006 0.00031 -0.00024 -0.00009 -0.02699 4 2PY -0.00003 0.00007 0.00032 0.00017 -0.04171 5 2PZ 0.00001 -0.00011 -0.00009 -0.00003 0.02057 6 3S -0.00834 0.01280 0.00432 0.00183 0.17696 7 3PX -0.00093 -0.00228 0.00145 0.00029 -0.00670 8 3PY 0.00103 -0.00094 -0.00153 -0.00049 0.00330 9 3PZ -0.00053 0.00069 0.00031 0.00019 -0.00141 10 4XX -0.00685 0.00613 0.00003 0.00009 0.00498 11 4YY -0.00664 0.00638 0.00009 0.00002 -0.00072 12 4ZZ -0.00683 0.00664 0.00023 0.00004 -0.01188 13 4XY -0.00008 0.00023 0.00005 0.00006 -0.00224 14 4XZ 0.00008 0.00008 0.00002 -0.00002 -0.00311 15 4YZ -0.00013 0.00006 0.00004 0.00005 -0.00547 16 2 H 1S -0.00034 0.00016 -0.00005 -0.00001 0.06385 17 2S 0.00134 -0.00107 -0.00006 0.00002 0.00767 18 3 C 1S 0.02578 -0.02666 0.91317 0.38755 -0.09252 19 2S 0.00074 -0.00108 0.04540 0.01928 0.17667 20 2PX 0.00023 -0.00009 -0.00005 0.00003 -0.05323 21 2PY -0.00022 0.00021 0.00004 0.00001 0.05195 22 2PZ -0.00002 -0.00010 -0.00002 -0.00001 -0.01112 23 3S 0.00371 -0.00282 -0.01227 -0.00515 0.12809 24 3PX -0.00166 0.00079 0.00060 0.00007 -0.00703 25 3PY 0.00119 -0.00041 -0.00078 -0.00010 0.00276 26 3PZ 0.00005 0.00013 0.00022 0.00002 -0.00082 27 4XX -0.00038 0.00040 -0.00862 -0.00368 0.00221 28 4YY -0.00040 0.00052 -0.00861 -0.00363 0.00175 29 4ZZ -0.00041 0.00030 -0.00896 -0.00382 -0.00834 30 4XY -0.00001 -0.00009 -0.00018 -0.00010 -0.00525 31 4XZ -0.00002 -0.00001 -0.00002 0.00000 -0.00050 32 4YZ 0.00000 -0.00010 -0.00016 -0.00008 -0.00447 33 4 H 1S -0.00003 0.00005 -0.00031 -0.00012 0.04044 34 2S 0.00045 0.00011 0.00199 0.00097 0.00638 35 5 H 1S -0.00016 0.00001 -0.00028 -0.00017 0.04561 36 2S -0.00013 0.00037 0.00192 0.00103 0.00750 37 6 C 1S 0.69929 0.70371 0.01532 -0.03431 -0.13497 38 2S 0.03468 0.03511 0.00083 -0.00221 0.26116 39 2PX -0.00006 0.00031 -0.00011 0.00023 0.02699 40 2PY -0.00003 -0.00007 -0.00011 0.00034 -0.04170 41 2PZ -0.00001 -0.00011 -0.00004 0.00009 -0.02057 42 3S -0.00826 -0.01285 -0.00183 0.00431 0.17697 43 3PX 0.00095 -0.00228 0.00085 -0.00122 0.00670 44 3PY 0.00102 0.00094 0.00076 -0.00142 0.00330 45 3PZ 0.00052 0.00069 0.00009 -0.00035 0.00141 46 4XX -0.00682 -0.00618 0.00005 0.00009 0.00499 47 4YY -0.00660 -0.00642 -0.00005 0.00008 -0.00072 48 4ZZ -0.00679 -0.00668 -0.00014 0.00018 -0.01188 49 4XY 0.00008 0.00023 0.00000 -0.00008 0.00224 50 4XZ 0.00008 -0.00008 -0.00003 0.00000 -0.00311 51 4YZ 0.00013 0.00006 -0.00001 -0.00006 0.00547 52 7 C 1S 0.02562 0.02682 -0.38750 0.91319 -0.09252 53 2S 0.00073 0.00108 -0.01926 0.04541 0.17666 54 2PX -0.00023 -0.00010 -0.00005 0.00001 0.05323 55 2PY -0.00021 -0.00021 -0.00002 0.00004 0.05195 56 2PZ 0.00002 -0.00010 -0.00001 0.00003 0.01112 57 3S 0.00369 0.00284 0.00525 -0.01223 0.12808 58 3PX 0.00165 0.00080 0.00038 -0.00047 0.00703 59 3PY 0.00119 0.00042 0.00049 -0.00062 0.00276 60 3PZ -0.00005 0.00013 0.00014 -0.00017 0.00082 61 4XX -0.00037 -0.00040 0.00365 -0.00864 0.00221 62 4YY -0.00040 -0.00052 0.00367 -0.00859 0.00175 63 4ZZ -0.00041 -0.00030 0.00379 -0.00897 -0.00834 64 4XY 0.00001 -0.00009 -0.00006 0.00020 0.00525 65 4XZ -0.00002 0.00001 0.00002 -0.00001 -0.00050 66 4YZ 0.00000 -0.00010 -0.00006 0.00017 0.00447 67 8 H 1S -0.00003 -0.00005 0.00014 -0.00030 0.04044 68 2S 0.00045 -0.00011 -0.00076 0.00208 0.00638 69 9 H 1S -0.00016 -0.00001 0.00009 -0.00031 0.04560 70 2S -0.00013 -0.00037 -0.00066 0.00207 0.00750 71 10 H 1S -0.00034 -0.00017 0.00002 -0.00004 0.06385 72 2S 0.00133 0.00108 0.00006 -0.00003 0.00767 6 7 8 9 10 O O O O O Eigenvalues -- -0.72323 -0.61667 -0.53160 -0.48187 -0.43588 1 1 C 1S 0.08955 0.07378 -0.08947 0.00555 -0.01174 2 2S -0.17949 -0.15083 0.18531 -0.01428 0.02317 3 2PX -0.11245 0.13713 0.09390 0.16331 0.22283 4 2PY 0.06175 -0.12611 0.07088 0.19559 -0.19510 5 2PZ -0.00919 0.00811 -0.06701 -0.07740 0.00472 6 3S -0.11727 -0.12614 0.16493 -0.00163 0.01001 7 3PX -0.02838 0.03511 0.02225 0.05240 0.07207 8 3PY -0.01332 -0.04551 0.04999 0.06441 -0.06794 9 3PZ 0.00532 0.00645 -0.02931 -0.01846 -0.00418 10 4XX 0.00821 -0.00336 -0.01006 -0.00055 -0.00091 11 4YY -0.00441 0.00343 0.00339 0.00467 -0.00192 12 4ZZ 0.00634 0.00444 -0.00530 0.00166 -0.00238 13 4XY 0.00649 -0.00475 0.00630 -0.00233 -0.00232 14 4XZ -0.00153 0.00612 -0.00025 -0.00186 0.00384 15 4YZ 0.00492 0.00246 -0.00593 -0.00205 0.00083 16 2 H 1S -0.05256 -0.08587 0.13967 0.13193 -0.04503 17 2S -0.00543 -0.03241 0.06953 0.09955 -0.03921 18 3 C 1S 0.13065 -0.10693 0.05872 -0.00944 -0.00424 19 2S -0.25312 0.21219 -0.11987 0.02105 0.01031 20 2PX 0.02703 0.05023 -0.07943 0.21156 -0.09453 21 2PY -0.05331 -0.05829 0.17435 0.06029 0.26999 22 2PZ 0.01479 0.00932 -0.06315 -0.05323 -0.10193 23 3S -0.21292 0.18468 -0.11393 0.02272 -0.01593 24 3PX 0.00291 0.02378 -0.03641 0.08411 -0.02434 25 3PY 0.00071 -0.02648 0.06217 0.02566 0.09336 26 3PZ -0.00076 0.00346 -0.02333 -0.02035 -0.03476 27 4XX -0.00136 0.00259 -0.00505 0.00300 -0.00296 28 4YY -0.00213 -0.00134 0.00210 -0.00117 -0.00451 29 4ZZ 0.01057 -0.00740 0.00322 -0.00034 -0.00186 30 4XY 0.00375 0.00492 -0.00783 0.00162 -0.00907 31 4XZ 0.00200 -0.00437 0.00638 -0.00261 0.00479 32 4YZ 0.00658 -0.00538 0.00269 0.00070 0.00320 33 4 H 1S -0.07976 0.10405 -0.08601 0.12691 -0.03794 34 2S -0.01994 0.04061 -0.04357 0.08226 -0.03171 35 5 H 1S -0.07073 0.10255 -0.12729 -0.06454 -0.14457 36 2S -0.00948 0.04345 -0.06856 -0.04360 -0.11422 37 6 C 1S -0.08955 0.07378 0.08947 0.00555 -0.01173 38 2S 0.17949 -0.15083 -0.18531 -0.01428 0.02316 39 2PX -0.11247 -0.13713 0.09390 -0.16332 -0.22283 40 2PY -0.06174 -0.12611 -0.07086 0.19557 -0.19512 41 2PZ -0.00919 -0.00811 -0.06701 0.07740 -0.00474 42 3S 0.11727 -0.12614 -0.16492 -0.00165 0.00999 43 3PX -0.02838 -0.03511 0.02225 -0.05240 -0.07207 44 3PY 0.01332 -0.04551 -0.04998 0.06442 -0.06794 45 3PZ 0.00532 -0.00645 -0.02931 0.01846 0.00417 46 4XX -0.00821 -0.00336 0.01006 -0.00055 -0.00091 47 4YY 0.00441 0.00343 -0.00338 0.00467 -0.00192 48 4ZZ -0.00634 0.00444 0.00530 0.00166 -0.00238 49 4XY 0.00649 0.00475 0.00630 0.00233 0.00232 50 4XZ 0.00153 0.00612 0.00025 -0.00186 0.00384 51 4YZ 0.00492 -0.00246 -0.00593 0.00205 -0.00083 52 7 C 1S -0.13066 -0.10692 -0.05873 -0.00943 -0.00424 53 2S 0.25313 0.21217 0.11987 0.02104 0.01032 54 2PX 0.02703 -0.05024 -0.07946 -0.21152 0.09457 55 2PY 0.05332 -0.05828 -0.17436 0.06032 0.26999 56 2PZ 0.01479 -0.00932 -0.06316 0.05324 0.10192 57 3S 0.21292 0.18467 0.11394 0.02271 -0.01591 58 3PX 0.00290 -0.02378 -0.03643 -0.08408 0.02435 59 3PY -0.00071 -0.02648 -0.06218 0.02568 0.09336 60 3PZ -0.00076 -0.00346 -0.02333 0.02035 0.03475 61 4XX 0.00136 0.00258 0.00504 0.00299 -0.00296 62 4YY 0.00213 -0.00134 -0.00210 -0.00117 -0.00451 63 4ZZ -0.01057 -0.00740 -0.00322 -0.00034 -0.00186 64 4XY 0.00375 -0.00492 -0.00783 -0.00162 0.00907 65 4XZ -0.00200 -0.00437 -0.00638 -0.00261 0.00479 66 4YZ 0.00658 0.00538 0.00270 -0.00069 -0.00320 67 8 H 1S 0.07976 0.10404 0.08601 0.12688 -0.03794 68 2S 0.01994 0.04061 0.04358 0.08224 -0.03171 69 9 H 1S 0.07073 0.10255 0.12730 -0.06454 -0.14457 70 2S 0.00948 0.04345 0.06857 -0.04360 -0.11423 71 10 H 1S 0.05256 -0.08586 -0.13966 0.13192 -0.04505 72 2S 0.00543 -0.03241 -0.06953 0.09954 -0.03923 11 12 13 14 15 O O O O O Eigenvalues -- -0.42511 -0.37418 -0.33987 -0.29628 -0.23579 1 1 C 1S 0.01933 0.01624 0.01644 -0.00045 -0.00038 2 2S -0.04578 -0.03046 -0.04129 0.00132 -0.00182 3 2PX -0.03447 0.04596 0.28028 0.04901 0.05358 4 2PY 0.17697 -0.16124 0.08449 0.18713 0.06473 5 2PZ -0.14409 0.12410 -0.08192 0.24398 0.23892 6 3S -0.01509 -0.09400 -0.07293 -0.01447 0.01768 7 3PX 0.00801 0.03333 0.09722 0.05768 0.03410 8 3PY 0.01161 -0.03287 0.03429 0.09513 0.04944 9 3PZ -0.05495 0.04699 -0.02768 0.16213 0.16675 10 4XX 0.00964 0.00861 -0.01511 -0.00173 0.00502 11 4YY 0.00034 -0.01183 0.01733 -0.00242 -0.00797 12 4ZZ -0.00095 0.00007 0.00301 0.00626 0.00105 13 4XY 0.00970 -0.01276 0.00333 0.01112 -0.00327 14 4XZ -0.00018 -0.00069 0.00156 -0.00365 0.01719 15 4YZ -0.00043 0.00951 -0.00700 -0.00909 -0.00658 16 2 H 1S 0.09916 -0.14582 0.13542 0.06806 -0.03124 17 2S 0.09844 -0.14349 0.15232 0.07472 -0.04068 18 3 C 1S 0.00967 -0.01154 -0.00555 0.01620 -0.00999 19 2S -0.01948 0.02308 0.01116 -0.03507 0.02353 20 2PX 0.28714 0.10069 -0.19643 0.09876 0.02721 21 2PY -0.05391 0.24260 -0.05970 0.04611 0.13392 22 2PZ -0.07074 -0.09298 0.06289 0.22330 0.29731 23 3S -0.05280 0.03914 0.01835 -0.06997 0.03730 24 3PX 0.11183 0.02680 -0.07655 0.03593 0.05154 25 3PY -0.02483 0.09911 -0.01147 0.04652 0.08466 26 3PZ -0.02875 -0.03608 0.01475 0.14989 0.22972 27 4XX 0.01139 0.01116 -0.02080 -0.00004 -0.00441 28 4YY -0.00577 -0.01297 0.01551 0.00680 0.00591 29 4ZZ 0.00104 -0.00419 0.00219 -0.00233 -0.00364 30 4XY 0.00480 -0.00784 0.00583 0.00008 -0.00099 31 4XZ -0.00244 -0.00065 0.00283 -0.00835 -0.00491 32 4YZ 0.00047 0.00930 -0.00810 0.00660 0.00640 33 4 H 1S 0.17043 0.09988 -0.15519 0.02041 -0.01514 34 2S 0.14139 0.09423 -0.16252 0.03969 -0.03594 35 5 H 1S -0.04800 -0.17562 0.12229 0.00512 0.00733 36 2S -0.03001 -0.15829 0.14101 0.03095 -0.02078 37 6 C 1S -0.01933 -0.01624 0.01644 0.00044 -0.00038 38 2S 0.04579 0.03048 -0.04128 -0.00131 -0.00182 39 2PX -0.03444 0.04601 -0.28026 0.04905 -0.05359 40 2PY -0.17697 0.16121 0.08449 -0.18716 0.06473 41 2PZ -0.14410 0.12409 0.08199 0.24396 -0.23892 42 3S 0.01510 0.09402 -0.07292 0.01448 0.01768 43 3PX 0.00802 0.03335 -0.09719 0.05770 -0.03410 44 3PY -0.01161 0.03286 0.03430 -0.09514 0.04944 45 3PZ -0.05495 0.04699 0.02771 0.16212 -0.16674 46 4XX -0.00964 -0.00861 -0.01511 0.00173 0.00503 47 4YY -0.00034 0.01182 0.01734 0.00242 -0.00797 48 4ZZ 0.00095 -0.00007 0.00301 -0.00626 0.00105 49 4XY 0.00970 -0.01276 -0.00333 0.01112 0.00327 50 4XZ 0.00018 0.00069 0.00157 0.00365 0.01719 51 4YZ -0.00043 0.00951 0.00700 -0.00909 0.00658 52 7 C 1S -0.00967 0.01154 -0.00555 -0.01620 -0.00999 53 2S 0.01948 -0.02309 0.01115 0.03507 0.02353 54 2PX 0.28716 0.10063 0.19645 0.09874 -0.02721 55 2PY 0.05385 -0.24258 -0.05977 -0.04611 0.13393 56 2PZ -0.07076 -0.09297 -0.06289 0.22331 -0.29730 57 3S 0.05281 -0.03914 0.01835 0.06997 0.03730 58 3PX 0.11185 0.02678 0.07657 0.03592 -0.05154 59 3PY 0.02481 -0.09909 -0.01150 -0.04652 0.08468 60 3PZ -0.02876 -0.03608 -0.01474 0.14989 -0.22971 61 4XX -0.01139 -0.01116 -0.02080 0.00004 -0.00441 62 4YY 0.00577 0.01297 0.01551 -0.00681 0.00591 63 4ZZ -0.00104 0.00419 0.00219 0.00233 -0.00364 64 4XY 0.00481 -0.00783 -0.00582 0.00008 0.00099 65 4XZ 0.00244 0.00065 0.00283 0.00835 -0.00491 66 4YZ 0.00047 0.00930 0.00810 0.00659 -0.00640 67 8 H 1S -0.17044 -0.09986 -0.15522 -0.02039 -0.01514 68 2S -0.14140 -0.09421 -0.16254 -0.03967 -0.03594 69 9 H 1S 0.04801 0.17559 0.12231 -0.00514 0.00733 70 2S 0.03002 0.15827 0.14104 -0.03097 -0.02078 71 10 H 1S -0.09917 0.14580 0.13545 -0.06808 -0.03125 72 2S -0.09844 0.14346 0.15234 -0.07475 -0.04069 16 17 18 19 20 V V V V V Eigenvalues -- -0.01266 0.06201 0.11759 0.13473 0.15031 1 1 C 1S 0.00128 0.00739 0.05445 0.02412 0.03329 2 2S 0.00647 -0.02699 -0.08622 -0.03097 -0.02211 3 2PX -0.04238 -0.07628 -0.04906 -0.03611 -0.08709 4 2PY -0.10500 -0.15903 -0.13607 -0.03080 -0.16299 5 2PZ -0.23875 -0.30154 0.17633 -0.01593 0.06051 6 3S -0.04931 -0.01864 -0.91617 -0.27559 -0.78164 7 3PX -0.13895 -0.05929 -0.17935 -0.11666 -0.00575 8 3PY -0.07893 -0.30859 -0.27394 -0.01449 -0.49903 9 3PZ -0.30295 -0.44680 0.42876 -0.00099 0.07970 10 4XX 0.01027 -0.00613 -0.00487 -0.00715 -0.00945 11 4YY -0.00895 -0.00809 0.01480 0.00977 0.00990 12 4ZZ 0.00119 0.01272 -0.00083 0.00265 0.00668 13 4XY -0.00670 0.01552 0.01158 -0.00424 -0.00509 14 4XZ 0.02122 -0.00804 0.00613 0.00033 -0.00085 15 4YZ -0.01146 -0.01277 0.00042 -0.00149 -0.00841 16 2 H 1S -0.03506 0.05850 0.04852 0.03429 0.04059 17 2S -0.06586 0.27735 1.09435 0.30132 0.93743 18 3 C 1S -0.00937 0.02177 0.02100 -0.09031 0.03770 19 2S 0.02182 -0.04848 -0.03989 0.15108 -0.03901 20 2PX 0.04569 0.04694 -0.14135 0.00482 -0.22461 21 2PY 0.15714 0.04585 -0.02582 -0.16586 0.00317 22 2PZ 0.29017 0.23331 -0.00987 0.03633 0.03939 23 3S 0.10703 -0.24566 -0.29188 1.35171 -0.82125 24 3PX 0.06095 0.04512 -0.37584 0.08468 -0.53898 25 3PY 0.24908 0.08591 0.05987 -0.43985 0.03577 26 3PZ 0.37213 0.42385 -0.09483 0.18052 0.13808 27 4XX 0.00189 0.00948 0.01442 -0.00234 0.01079 28 4YY -0.00702 -0.01368 -0.00645 -0.00578 -0.00783 29 4ZZ 0.00347 0.00773 -0.00519 -0.00398 0.00358 30 4XY 0.00202 0.00022 0.00118 -0.00449 -0.00057 31 4XZ 0.01014 0.01009 -0.00460 -0.00109 -0.00386 32 4YZ -0.00927 -0.01347 0.00979 -0.00299 0.00299 33 4 H 1S -0.00587 0.02111 0.05190 -0.02651 0.04968 34 2S -0.03469 0.19099 0.69341 -0.63466 1.14852 35 5 H 1S -0.00190 -0.00464 -0.03310 -0.03960 -0.01152 36 2S 0.04547 -0.03320 -0.08129 -1.21111 -0.00962 37 6 C 1S -0.00128 0.00739 0.05445 0.02412 -0.03328 38 2S -0.00647 -0.02698 -0.08621 -0.03097 0.02210 39 2PX -0.04238 0.07630 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-- 1.13805 1.16624 1.24849 1.49934 1.50182 1 1 C 1S 0.04139 -0.02013 -0.00684 0.01058 -0.02007 2 2S 1.27448 -0.44761 -0.49329 0.28173 -0.38253 3 2PX 0.03554 0.00642 0.29756 -0.08473 -0.02866 4 2PY -0.13315 0.04708 0.28929 -0.12013 0.03517 5 2PZ 0.01349 -0.06445 -0.14790 -0.07617 -0.10195 6 3S -4.85822 3.15554 0.32677 -0.67837 2.14808 7 3PX -0.25951 -2.24222 -1.03775 0.06607 -0.36903 8 3PY 1.15870 -1.97388 -1.48910 0.55444 -1.65202 9 3PZ -0.24121 1.02400 0.98175 -0.29996 0.51331 10 4XX 0.02616 -0.04760 -0.10535 0.07588 0.04862 11 4YY 0.05966 0.04717 -0.00130 -0.33877 -0.21670 12 4ZZ 0.03785 -0.01077 0.07228 0.26115 0.16979 13 4XY 0.03420 -0.00795 0.04336 -0.03953 -0.03216 14 4XZ -0.01217 -0.16575 0.07935 0.07587 0.17503 15 4YZ -0.10070 0.05174 -0.10564 -0.26543 -0.30879 16 2 H 1S 0.18268 0.57334 0.34876 -0.04194 0.23811 17 2S 0.17608 0.64512 0.76077 -0.15296 0.39936 18 3 C 1S -0.02028 0.00331 0.01164 -0.00667 0.00991 19 2S -0.82852 0.06124 0.40183 -0.14540 0.12775 20 2PX -0.05445 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4XZ 0.09937 0.02075 0.09998 -0.32537 -0.09887 15 4YZ 0.16062 -0.27265 -0.19887 -0.21623 0.15180 16 2 H 1S -0.14562 -0.26427 -0.15791 -0.03429 -0.15868 17 2S -0.09352 0.27458 -0.03901 0.04569 -0.06389 18 3 C 1S 0.01978 -0.01949 0.00713 -0.00057 0.02705 19 2S 0.33025 -0.15504 0.03304 -0.03699 0.23341 20 2PX -0.17812 0.17136 0.06933 0.03020 -0.08380 21 2PY 0.20268 -0.06386 0.03025 0.04103 0.17491 22 2PZ -0.05500 -0.01952 -0.03768 -0.03139 -0.04909 23 3S -0.19606 0.06981 -0.45761 0.20064 -0.04099 24 3PX -0.12751 0.56928 -0.09954 0.05696 0.29116 25 3PY -0.14845 0.16595 0.10981 -0.20847 -0.17903 26 3PZ 0.12484 -0.17630 -0.04917 -0.07351 0.08735 27 4XX -0.14850 0.45076 0.03034 0.37629 0.20628 28 4YY -0.12522 -0.19103 -0.23527 -0.21599 -0.29232 29 4ZZ 0.42121 -0.31378 0.12702 -0.08004 0.22538 30 4XY 0.18961 0.01588 -0.46202 0.35736 0.14754 31 4XZ 0.00955 -0.23449 0.32943 0.09529 -0.22123 32 4YZ 0.11864 -0.23210 0.25291 -0.15396 0.43476 33 4 H 1S 0.15528 -0.51699 0.09015 -0.26436 -0.21689 34 2S 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0.17829 0.17116 0.06927 -0.03028 -0.08380 55 2PY 0.20270 0.06366 -0.03030 0.04094 -0.17493 56 2PZ 0.05498 -0.01956 -0.03770 0.03137 -0.04911 57 3S -0.19617 -0.06965 0.45783 0.20033 0.04054 58 3PX 0.12806 0.56923 -0.09974 -0.05702 0.29100 59 3PY -0.14870 -0.16599 -0.10979 -0.20831 0.17915 60 3PZ -0.12507 -0.17626 -0.04906 0.07362 0.08741 61 4XX -0.14899 -0.45053 -0.03027 0.37619 -0.20647 62 4YY -0.12494 0.19109 0.23531 -0.21590 0.29235 63 4ZZ 0.42148 0.31333 -0.12714 -0.08014 -0.22528 64 4XY -0.18967 0.01614 -0.46210 -0.35719 0.14793 65 4XZ 0.00971 0.23448 -0.32939 0.09551 0.22137 66 4YZ -0.11878 -0.23200 0.25309 0.15412 0.43454 67 8 H 1S 0.15579 0.51679 -0.09033 -0.26428 0.21708 68 2S 0.13499 0.12570 -0.06415 0.03550 0.04091 69 9 H 1S -0.00161 -0.05748 -0.49441 -0.08361 -0.30429 70 2S 0.02010 -0.08756 0.07760 -0.08518 0.19252 71 10 H 1S -0.14528 0.26435 0.15801 -0.03426 0.15868 72 2S -0.09369 -0.27449 0.03913 0.04580 0.06389 61 62 63 64 65 V V V V V Eigenvalues -- 2.25868 2.37355 2.44315 2.49614 2.65315 1 1 C 1S 0.01696 0.00325 0.00884 0.09012 0.00458 2 2S 0.41506 -0.15270 0.05024 0.21582 0.04023 3 2PX -0.11518 -0.12698 -0.25181 0.14179 -0.26511 4 2PY -0.15742 0.15114 0.20000 0.11444 0.10576 5 2PZ 0.04565 -0.11737 0.01244 -0.03610 0.03068 6 3S -0.77317 -0.40058 -0.71402 -3.08857 -0.14599 7 3PX -0.09001 -0.11493 -0.04385 0.88198 0.15797 8 3PY 0.29989 0.07629 0.48219 0.75242 0.12170 9 3PZ -0.29478 -0.20132 -0.10676 -0.39026 -0.05961 10 4XX -0.13540 -0.13274 -0.00573 -0.40490 -0.48404 11 4YY 0.05532 0.27923 -0.26211 -0.16918 0.31306 12 4ZZ 0.11708 -0.21669 0.15725 0.63430 0.18779 13 4XY -0.03495 -0.04689 0.25278 -0.17464 0.21473 14 4XZ 0.30446 -0.29302 0.45839 0.28221 -0.34342 15 4YZ 0.36791 0.38910 -0.28433 0.34856 -0.11679 16 2 H 1S 0.20334 0.01494 -0.05739 0.33449 -0.25196 17 2S -0.09648 -0.03798 -0.12992 -0.26996 0.05754 18 3 C 1S -0.02516 -0.02249 -0.03056 -0.03687 -0.00718 19 2S -0.16786 -0.10976 -0.03026 -0.03657 0.10069 20 2PX 0.01495 0.00123 -0.12170 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1.46460 0.47665 0.02707 0.23620 8 3PY -0.58228 -0.71177 0.36208 -0.08795 -0.04305 9 3PZ 0.23936 -0.13273 -0.21713 0.08143 -0.00368 10 4XX -0.01562 -0.48205 -0.59666 -0.90871 0.53738 11 4YY 0.35014 0.58632 0.49308 -1.00355 0.39400 12 4ZZ -0.28822 -0.10492 0.43357 -1.00921 0.50409 13 4XY -0.44500 -0.65799 0.58479 -0.03231 0.05020 14 4XZ 0.30446 0.24508 0.14423 -0.03335 -0.04153 15 4YZ -0.41727 -0.09278 -0.14870 0.00571 0.02627 16 2 H 1S -0.11933 0.00478 -0.26275 0.12456 -0.04275 17 2S 0.10035 -0.02403 0.05905 -0.18442 0.06497 18 3 C 1S 0.04822 0.02704 -0.01507 -0.20252 0.31038 19 2S -0.19446 -0.19610 0.12781 1.45725 -1.99295 20 2PX 0.30874 0.31619 -0.08965 -0.07288 -0.03025 21 2PY -0.37413 -0.34567 0.22296 0.06728 0.01256 22 2PZ 0.05858 0.09532 -0.07400 -0.00091 0.00325 23 3S -1.49640 -1.27861 0.52647 0.32380 -1.12091 24 3PX 0.39634 0.24578 -0.41048 0.25677 0.01319 25 3PY -0.73030 -0.78624 0.03082 -0.11954 -0.01225 26 3PZ 0.14747 0.33623 0.03340 -0.03866 -0.01415 27 4XX -0.26723 -0.22481 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52 53 54 55 51 4YZ 0.00073 52 7 C 1S -0.00001 2.05338 53 2S 0.00009 -0.01390 0.32095 54 2PX 0.00025 0.00000 0.00000 0.41551 55 2PY 0.00002 0.00000 0.00000 0.00000 0.40251 56 2PZ 0.00115 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.03017 0.21849 0.00000 0.00000 58 3PX 0.00001 0.00000 0.00000 0.09052 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.08978 60 3PZ 0.00073 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00006 -0.00161 0.00165 0.00000 0.00000 62 4YY 0.00005 -0.00148 -0.00047 0.00000 0.00000 63 4ZZ 0.00000 -0.00103 -0.00953 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 66 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 -0.00204 0.03257 0.09507 0.00008 68 2S 0.00000 -0.00118 0.01624 0.05726 0.00010 69 9 H 1S 0.00003 -0.00205 0.03260 0.00989 0.07139 70 2S 0.00014 -0.00114 0.01546 0.00659 0.04268 71 10 H 1S 0.00193 0.00000 -0.00025 -0.00004 -0.00061 72 2S 0.00036 0.00026 -0.00401 -0.00036 -0.00871 56 57 58 59 60 56 2PZ 0.34700 57 3S 0.00000 0.24148 58 3PX 0.00000 0.00000 0.06531 59 3PY 0.00000 0.00000 0.00000 0.06771 60 3PZ 0.13015 0.00000 0.00000 0.00000 0.15952 61 4XX 0.00000 0.00146 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00023 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00637 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00445 0.03409 0.05075 -0.00002 0.00211 68 2S 0.00315 0.01275 0.04607 0.00004 0.00273 69 9 H 1S 0.01767 0.04035 0.00442 0.03753 0.00934 70 2S 0.00999 0.02076 0.00552 0.03394 0.00735 71 10 H 1S -0.00009 -0.00349 -0.00018 -0.00282 -0.00037 72 2S -0.00110 -0.01257 -0.00037 -0.01123 -0.00115 61 62 63 64 65 61 4XX 0.00170 62 4YY -0.00031 0.00129 63 4ZZ -0.00002 0.00008 0.00077 64 4XY 0.00000 0.00000 0.00000 0.00066 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00696 -0.00114 -0.00075 0.00001 0.00064 68 2S 0.00594 -0.00324 -0.00090 0.00000 0.00010 69 9 H 1S -0.00113 0.00379 -0.00039 0.00124 0.00022 70 2S -0.00309 0.00403 0.00033 0.00026 0.00002 71 10 H 1S -0.00002 0.00013 0.00001 -0.00001 0.00000 72 2S -0.00052 0.00105 0.00022 -0.00010 0.00000 66 67 68 69 70 66 4YZ 0.00069 67 8 H 1S 0.00000 0.21504 68 2S 0.00000 0.10737 0.13983 69 9 H 1S 0.00197 -0.00061 -0.00932 0.21410 70 2S 0.00034 -0.00903 -0.02745 0.10534 0.13784 71 10 H 1S 0.00003 -0.00001 -0.00098 0.00000 0.00043 72 2S 0.00014 -0.00097 -0.00488 0.00040 0.00482 71 72 71 10 H 1S 0.21639 72 2S 0.11301 0.15629 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.71239 3 2PX 0.73642 4 2PY 0.73494 5 2PZ 0.58820 6 3S 0.50424 7 3PX 0.20337 8 3PY 0.23400 9 3PZ 0.37709 10 4XX 0.00114 11 4YY 0.00587 12 4ZZ -0.01964 13 4XY 0.00979 14 4XZ 0.00646 15 4YZ 0.00560 16 2 H 1S 0.53061 17 2S 0.33533 18 3 C 1S 1.99170 19 2S 0.70457 20 2PX 0.74320 21 2PY 0.72432 22 2PZ 0.59453 23 3S 0.58198 24 3PX 0.28392 25 3PY 0.26820 26 3PZ 0.42515 27 4XX 0.01168 28 4YY 0.00509 29 4ZZ -0.02060 30 4XY 0.00635 31 4XZ 0.00320 32 4YZ 0.00530 33 4 H 1S 0.53193 34 2S 0.32713 35 5 H 1S 0.53011 36 2S 0.32459 37 6 C 1S 1.99182 38 2S 0.71239 39 2PX 0.73643 40 2PY 0.73494 41 2PZ 0.58820 42 3S 0.50424 43 3PX 0.20336 44 3PY 0.23402 45 3PZ 0.37709 46 4XX 0.00114 47 4YY 0.00587 48 4ZZ -0.01964 49 4XY 0.00979 50 4XZ 0.00646 51 4YZ 0.00560 52 7 C 1S 1.99170 53 2S 0.70457 54 2PX 0.74320 55 2PY 0.72431 56 2PZ 0.59454 57 3S 0.58197 58 3PX 0.28393 59 3PY 0.26821 60 3PZ 0.42514 61 4XX 0.01168 62 4YY 0.00509 63 4ZZ -0.02060 64 4XY 0.00634 65 4XZ 0.00320 66 4YZ 0.00530 67 8 H 1S 0.53193 68 2S 0.32714 69 9 H 1S 0.53011 70 2S 0.32459 71 10 H 1S 0.53061 72 2S 0.33533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786429 0.361196 0.674571 -0.024013 -0.033371 0.422130 2 H 0.361196 0.598704 -0.046158 -0.006834 0.005648 -0.048941 3 C 0.674571 -0.046158 5.013826 0.361837 0.369862 -0.041029 4 H -0.024013 -0.006834 0.361837 0.569601 -0.046407 0.005056 5 H -0.033371 0.005648 0.369862 -0.046407 0.562620 -0.010327 6 C 0.422130 -0.048941 -0.041029 0.005056 -0.010327 4.786431 7 C -0.041029 0.004320 -0.013769 0.000141 0.004989 0.674575 8 H 0.005055 -0.000192 0.000141 0.000004 -0.000129 -0.024009 9 H -0.010324 0.000164 0.004987 -0.000129 0.001651 -0.033370 10 H -0.048944 -0.001966 0.004320 -0.000192 0.000164 0.361194 7 8 9 10 1 C -0.041029 0.005055 -0.010324 -0.048944 2 H 0.004320 -0.000192 0.000164 -0.001966 3 C -0.013769 0.000141 0.004987 0.004320 4 H 0.000141 0.000004 -0.000129 -0.000192 5 H 0.004989 -0.000129 0.001651 0.000164 6 C 0.674575 -0.024009 -0.033370 0.361194 7 C 5.013821 0.361835 0.369863 -0.046158 8 H 0.361835 0.569609 -0.046411 -0.006836 9 H 0.369863 -0.046411 0.562623 0.005648 10 H -0.046158 -0.006836 0.005648 0.598717 Mulliken charges: 1 1 C -0.091701 2 H 0.134060 3 C -0.328589 4 H 0.140938 5 H 0.145299 6 C -0.091708 7 C -0.328588 8 H 0.140935 9 H 0.145299 10 H 0.134055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042360 3 C -0.042352 6 C 0.042346 7 C -0.042354 Electronic spatial extent (au): = 304.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1173 Z= 0.0000 Tot= 0.1173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2596 YY= -22.8891 ZZ= -26.9325 XY= 0.0001 XZ= -0.7004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1008 YY= 1.4713 ZZ= -2.5721 XY= 0.0001 XZ= -0.7004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.6528 ZZZ= 0.0000 XYY= 0.0001 XXY= -1.5724 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.2957 YYZ= -0.0002 XYZ= -2.2064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1659 YYYY= -89.9033 ZZZZ= -36.5765 XXXY= -0.0008 XXXZ= -5.1300 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= -0.5355 ZZZY= 0.0000 XXYY= -62.1688 XXZZ= -57.8522 YYZZ= -21.0727 XXYZ= 0.0004 YYXZ= -0.3501 ZZXY= 0.0002 N-N= 1.049104086020D+02 E-N=-5.703244355931D+02 KE= 1.544467048810D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191841 15.876935 2 O -10.191523 15.883053 3 O -10.180014 15.879191 4 O -10.180012 15.879182 5 O -0.800494 1.530305 6 O -0.723233 1.594001 7 O -0.616667 1.364879 8 O -0.531599 1.275753 9 O -0.481872 0.965024 10 O -0.435884 1.290113 11 O -0.425113 1.151585 12 O -0.374178 1.138544 13 O -0.339867 1.211163 14 O -0.296278 1.059819 15 O -0.235788 1.123806 16 V -0.012659 1.258376 17 V 0.062010 1.330785 18 V 0.117594 0.947660 19 V 0.134726 1.000478 20 V 0.150306 0.955585 21 V 0.167310 1.062291 22 V 0.187529 1.302248 23 V 0.215705 1.003086 24 V 0.324511 1.232017 25 V 0.337263 1.450026 26 V 0.397689 1.310806 27 V 0.488774 1.551801 28 V 0.537650 1.698057 29 V 0.539965 1.973168 30 V 0.567399 2.139763 31 V 0.584745 1.998835 32 V 0.647452 1.612511 33 V 0.658022 2.253101 34 V 0.664667 2.273220 35 V 0.688138 2.280092 36 V 0.694152 2.309166 37 V 0.844972 2.645073 38 V 0.845906 2.607837 39 V 0.874249 2.812383 40 V 0.889890 2.665488 41 V 0.900378 1.915967 42 V 0.955747 2.694044 43 V 0.956606 2.645377 44 V 0.971501 2.694223 45 V 1.098324 2.257373 46 V 1.138052 2.252401 47 V 1.166239 2.215051 48 V 1.248486 2.381918 49 V 1.499343 2.685675 50 V 1.501820 2.667183 51 V 1.567454 2.694283 52 V 1.659163 2.781421 53 V 1.778900 2.941239 54 V 1.784725 3.080292 55 V 1.922933 3.311000 56 V 1.968956 3.261867 57 V 2.011734 3.352317 58 V 2.097135 3.477783 59 V 2.120289 3.371052 60 V 2.201111 3.602845 61 V 2.258685 3.582965 62 V 2.373546 3.678122 63 V 2.443151 3.860388 64 V 2.496144 3.956482 65 V 2.653149 4.166656 66 V 2.711735 4.643716 67 V 2.837729 4.786264 68 V 3.036333 4.810345 69 V 4.100747 10.137269 70 V 4.136486 10.106001 71 V 4.229486 10.085079 72 V 4.436477 9.993880 Total kinetic energy from orbitals= 1.544467048810D+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 0.003907975 0.002066259 -0.000446132 2 1 -0.004084569 -0.002382278 -0.002913138 3 6 -0.006918955 -0.002408413 0.001635469 4 1 -0.004704310 0.004067791 0.004069507 5 1 0.006503333 -0.001350795 -0.003528697 6 6 -0.003906403 0.002084860 0.000444460 7 6 0.006929752 -0.002414237 -0.001633626 8 1 0.004700964 0.004067635 -0.004070854 9 1 -0.006510719 -0.001350654 0.003530207 10 1 0.004082931 -0.002380168 0.002912806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006929752 RMS 0.003820021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007210190 RMS 0.003709243 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01152 0.02121 0.02121 0.02969 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34383 0.34383 0.35645 0.35859 0.35859 Eigenvalues --- 0.35980 0.35980 0.58701 0.58703 RFO step: Lambda=-2.72714049D-03 EMin= 1.15220714D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03813147 RMS(Int)= 0.00075257 Iteration 2 RMS(Cart)= 0.00123876 RMS(Int)= 0.00003391 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00185 0.00000 -0.00534 -0.00534 2.06154 R2 2.51983 0.00249 0.00000 0.00423 0.00423 2.52406 R3 2.77941 0.00494 0.00000 0.01375 0.01375 2.79315 R4 2.04113 0.00551 0.00000 0.01519 0.01519 2.05631 R5 2.04303 0.00459 0.00000 0.01271 0.01271 2.05574 R6 2.51982 0.00250 0.00000 0.00423 0.00423 2.52405 R7 2.06689 -0.00185 0.00000 -0.00534 -0.00534 2.06155 R8 2.04113 0.00550 0.00000 0.01518 0.01518 2.05631 R9 2.04303 0.00459 0.00000 0.01271 0.01271 2.05574 A1 2.12024 -0.00663 0.00000 -0.03765 -0.03766 2.08259 A2 1.99630 0.00284 0.00000 0.02057 0.02057 2.01686 A3 2.16657 0.00379 0.00000 0.01701 0.01700 2.18356 A4 2.15129 -0.00262 0.00000 -0.01609 -0.01609 2.13520 A5 2.15479 -0.00459 0.00000 -0.02821 -0.02822 2.12657 A6 1.97708 0.00720 0.00000 0.04427 0.04426 2.02135 A7 2.16667 0.00378 0.00000 0.01694 0.01693 2.18360 A8 1.99628 0.00285 0.00000 0.02059 0.02059 2.01687 A9 2.12016 -0.00662 0.00000 -0.03760 -0.03761 2.08255 A10 2.15123 -0.00261 0.00000 -0.01605 -0.01606 2.13518 A11 2.15489 -0.00460 0.00000 -0.02828 -0.02828 2.12661 A12 1.97703 0.00721 0.00000 0.04430 0.04430 2.02133 D1 -0.00190 -0.00118 0.00000 -0.03765 -0.03760 -0.03951 D2 3.13186 -0.00133 0.00000 -0.04254 -0.04249 3.08937 D3 -3.12900 -0.00106 0.00000 -0.03121 -0.03126 3.12293 D4 0.00477 -0.00122 0.00000 -0.03610 -0.03615 -0.03138 D5 2.37767 0.00094 0.00000 0.06624 0.06624 2.44392 D6 -0.75033 0.00113 0.00000 0.07269 0.07279 -0.67754 D7 -0.77749 0.00076 0.00000 0.05978 0.05968 -0.71782 D8 2.37769 0.00094 0.00000 0.06622 0.06622 2.44391 D9 -3.12896 -0.00106 0.00000 -0.03127 -0.03132 3.12291 D10 0.00478 -0.00122 0.00000 -0.03611 -0.03616 -0.03138 D11 -0.00188 -0.00118 0.00000 -0.03769 -0.03764 -0.03952 D12 3.13185 -0.00133 0.00000 -0.04253 -0.04248 3.08938 Item Value Threshold Converged? Maximum Force 0.007210 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.101728 0.001800 NO RMS Displacement 0.038115 0.001200 NO Predicted change in Energy=-1.418170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.105230 0.556517 -0.013079 2 1 0 -4.505906 1.484755 0.396727 3 6 0 -4.931924 -0.466531 -0.245400 4 1 0 -5.992750 -0.423399 -0.006933 5 1 0 -4.585290 -1.393338 -0.697388 6 6 0 -2.653580 0.556531 -0.291314 7 6 0 -1.826832 -0.466470 -0.058986 8 1 0 -0.766017 -0.423269 -0.297491 9 1 0 -2.173373 -1.393304 0.393018 10 1 0 -2.252923 1.484768 -0.701145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090920 0.000000 3 C 1.335674 2.097937 0.000000 4 H 2.126735 2.452488 1.088153 0.000000 5 H 2.121478 3.080066 1.087850 1.843489 0.000000 6 C 1.478074 2.183142 2.497922 3.491588 2.774597 7 C 2.497941 3.345502 3.110682 4.166465 2.979217 8 H 3.491593 4.255498 4.166458 5.234803 3.960783 9 H 2.774669 3.704584 2.979277 3.960848 2.646947 10 H 2.183147 2.506243 3.345493 4.255507 3.704517 6 7 8 9 10 6 C 0.000000 7 C 1.335672 0.000000 8 H 2.126721 1.088155 0.000000 9 H 2.121500 1.087851 1.843481 0.000000 10 H 1.090923 2.097916 2.452434 3.080068 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726242 0.542645 -0.136970 2 1 0 1.128114 1.470887 -0.545591 3 6 0 1.552260 -0.480390 0.097803 4 1 0 2.613787 -0.437242 -0.137522 5 1 0 1.204304 -1.407200 0.548766 6 6 0 -0.726226 0.542637 0.136965 7 6 0 -1.552266 -0.480378 -0.097805 8 1 0 -2.613784 -0.437193 0.137557 9 1 0 -1.204374 -1.407208 -0.548777 10 1 0 -1.128110 1.470870 0.545604 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7335348 5.5129732 4.5495548 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5238522383 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.81D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001035 -0.000006 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.986081792 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0104 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 0.005250776 0.001598885 -0.000256943 2 1 -0.000822577 0.000086797 -0.000773799 3 6 -0.003214852 -0.003801869 -0.000174483 4 1 0.001163258 0.001477021 0.000418933 5 1 0.001080035 0.000637853 0.000062178 6 6 -0.005249267 0.001603810 0.000255957 7 6 0.003218691 -0.003804865 0.000173806 8 1 -0.001163741 0.001476742 -0.000418165 9 1 -0.001082596 0.000639190 -0.000061902 10 1 0.000820274 0.000086437 0.000774418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250776 RMS 0.002026635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531054 RMS 0.001078315 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-03 DEPred=-1.42D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 6.0001D-01 Trust test= 1.13D+00 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.02092 0.02093 0.02968 0.02969 Eigenvalues --- 0.02970 0.03086 0.13157 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16294 0.22001 0.22215 Eigenvalues --- 0.34377 0.34383 0.35503 0.35859 0.35907 Eigenvalues --- 0.35980 0.40648 0.58391 0.58702 RFO step: Lambda=-3.76090917D-04 EMin= 1.00465690D-02 Quartic linear search produced a step of 0.21371. Iteration 1 RMS(Cart)= 0.04580546 RMS(Int)= 0.00090021 Iteration 2 RMS(Cart)= 0.00129538 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 0.00009 -0.00114 0.00079 -0.00035 2.06119 R2 2.52406 0.00184 0.00090 0.00341 0.00431 2.52837 R3 2.79315 -0.00353 0.00294 -0.01324 -0.01030 2.78285 R4 2.05631 -0.00098 0.00325 -0.00470 -0.00145 2.05486 R5 2.05574 -0.00023 0.00272 -0.00192 0.00079 2.05653 R6 2.52405 0.00184 0.00090 0.00341 0.00432 2.52837 R7 2.06155 0.00008 -0.00114 0.00078 -0.00036 2.06119 R8 2.05631 -0.00098 0.00324 -0.00470 -0.00146 2.05486 R9 2.05574 -0.00023 0.00272 -0.00193 0.00079 2.05653 A1 2.08259 -0.00072 -0.00805 -0.00190 -0.00995 2.07264 A2 2.01686 0.00071 0.00440 0.00345 0.00785 2.02471 A3 2.18356 0.00000 0.00363 -0.00156 0.00207 2.18564 A4 2.13520 -0.00142 -0.00344 -0.00922 -0.01266 2.12254 A5 2.12657 -0.00056 -0.00603 -0.00157 -0.00760 2.11898 A6 2.02135 0.00198 0.00946 0.01082 0.02028 2.04163 A7 2.18360 0.00000 0.00362 -0.00158 0.00204 2.18564 A8 2.01687 0.00071 0.00440 0.00345 0.00785 2.02471 A9 2.08255 -0.00071 -0.00804 -0.00188 -0.00991 2.07264 A10 2.13518 -0.00142 -0.00343 -0.00920 -0.01264 2.12254 A11 2.12661 -0.00056 -0.00604 -0.00159 -0.00764 2.11898 A12 2.02133 0.00198 0.00947 0.01083 0.02029 2.04163 D1 -0.03951 -0.00006 -0.00804 0.00154 -0.00648 -0.04599 D2 3.08937 0.00002 -0.00908 0.00507 -0.00400 3.08537 D3 3.12293 -0.00005 -0.00668 0.00175 -0.00495 3.11798 D4 -0.03138 0.00003 -0.00773 0.00528 -0.00246 -0.03385 D5 2.44392 0.00079 0.01416 0.07151 0.08567 2.52958 D6 -0.67754 0.00082 0.01555 0.07178 0.08736 -0.59018 D7 -0.71782 0.00077 0.01275 0.07126 0.08398 -0.63383 D8 2.44391 0.00079 0.01415 0.07153 0.08568 2.52959 D9 3.12291 -0.00005 -0.00669 0.00178 -0.00493 3.11798 D10 -0.03138 0.00003 -0.00773 0.00527 -0.00247 -0.03385 D11 -0.03952 -0.00006 -0.00804 0.00156 -0.00647 -0.04599 D12 3.08938 0.00002 -0.00908 0.00505 -0.00401 3.08537 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.113978 0.001800 NO RMS Displacement 0.045739 0.001200 NO Predicted change in Energy=-2.430905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104859 0.563331 -0.026272 2 1 0 -4.527346 1.501235 0.336414 3 6 0 -4.923486 -0.475191 -0.229850 4 1 0 -5.985311 -0.417019 -0.002806 5 1 0 -4.557017 -1.414384 -0.639664 6 6 0 -2.653934 0.563362 -0.278135 7 6 0 -1.835261 -0.475122 -0.074544 8 1 0 -0.773438 -0.416905 -0.301589 9 1 0 -2.201687 -1.414325 0.335286 10 1 0 -2.231486 1.501280 -0.640831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090734 0.000000 3 C 1.337954 2.093763 0.000000 4 H 2.120787 2.433193 1.087385 0.000000 5 H 2.119446 3.074808 1.088269 1.854818 0.000000 6 C 1.472623 2.183334 2.496355 3.483536 2.768376 7 C 2.496355 3.364847 3.092128 4.151077 2.934201 8 H 3.483536 4.263582 4.151077 5.220430 3.927433 9 H 2.768377 3.729502 2.934202 3.927434 2.549139 10 H 2.183336 2.495192 3.364849 4.263584 3.729503 6 7 8 9 10 6 C 0.000000 7 C 1.337955 0.000000 8 H 2.120787 1.087385 0.000000 9 H 2.119447 1.088269 1.854818 0.000000 10 H 1.090735 2.093762 2.433192 3.074808 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726420 0.550074 -0.120284 2 1 0 1.151696 1.487985 -0.479678 3 6 0 1.543462 -0.488428 0.089663 4 1 0 2.607020 -0.430234 -0.129113 5 1 0 1.173837 -1.427627 0.496620 6 6 0 -0.726420 0.550074 0.120284 7 6 0 -1.543462 -0.488429 -0.089663 8 1 0 -2.607020 -0.430234 0.129114 9 1 0 -1.173838 -1.427626 -0.496623 10 1 0 -1.151698 1.487986 0.479676 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5494571 5.5828099 4.5564436 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6352839158 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.61D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001160 -0.000003 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.986385040 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0103 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 0.001438527 0.000588639 -0.000246826 2 1 0.000092689 0.000271930 -0.000417853 3 6 -0.000569797 -0.001209990 0.000165044 4 1 0.000746112 -0.000133667 -0.000222303 5 1 -0.000645176 0.000483258 0.000242116 6 6 -0.001437788 0.000588068 0.000246972 7 6 0.000569444 -0.001209595 -0.000164849 8 1 -0.000746077 -0.000133696 0.000222358 9 1 0.000645156 0.000483390 -0.000242423 10 1 -0.000093090 0.000271663 0.000417765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438527 RMS 0.000626112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128653 RMS 0.000480066 Search for a local minimum. Step number 3 out of a maximum of 43 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= -3.03D-04 DEPred=-2.43D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4853D-01 5.3058D-01 Trust test= 1.25D+00 RLast= 1.77D-01 DXMaxT set to 5.31D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.02084 0.02084 0.02969 0.02970 Eigenvalues --- 0.02977 0.03083 0.15126 0.15998 0.16000 Eigenvalues --- 0.16000 0.16071 0.17174 0.22001 0.22441 Eigenvalues --- 0.34364 0.34383 0.35829 0.35859 0.35980 Eigenvalues --- 0.36031 0.40630 0.57556 0.58702 RFO step: Lambda=-6.31173707D-05 EMin= 6.65241195D-03 Quartic linear search produced a step of 0.35751. Iteration 1 RMS(Cart)= 0.02855793 RMS(Int)= 0.00036536 Iteration 2 RMS(Cart)= 0.00053917 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 0.00006 -0.00013 -0.00004 -0.00017 2.06102 R2 2.52837 0.00093 0.00154 0.00134 0.00288 2.53125 R3 2.78285 -0.00113 -0.00368 -0.00085 -0.00454 2.77832 R4 2.05486 -0.00078 -0.00052 -0.00151 -0.00203 2.05283 R5 2.05653 -0.00073 0.00028 -0.00200 -0.00171 2.05482 R6 2.52837 0.00093 0.00154 0.00134 0.00288 2.53125 R7 2.06119 0.00006 -0.00013 -0.00004 -0.00017 2.06102 R8 2.05486 -0.00078 -0.00052 -0.00151 -0.00203 2.05283 R9 2.05653 -0.00073 0.00028 -0.00200 -0.00171 2.05482 A1 2.07264 -0.00003 -0.00356 0.00012 -0.00344 2.06920 A2 2.02471 -0.00046 0.00281 -0.00372 -0.00092 2.02380 A3 2.18564 0.00050 0.00074 0.00356 0.00430 2.18994 A4 2.12254 -0.00014 -0.00453 0.00071 -0.00382 2.11872 A5 2.11898 0.00051 -0.00272 0.00405 0.00133 2.12030 A6 2.04163 -0.00036 0.00725 -0.00478 0.00246 2.04409 A7 2.18564 0.00050 0.00073 0.00357 0.00430 2.18993 A8 2.02471 -0.00046 0.00280 -0.00372 -0.00092 2.02380 A9 2.07264 -0.00003 -0.00354 0.00012 -0.00343 2.06921 A10 2.12254 -0.00014 -0.00452 0.00070 -0.00382 2.11872 A11 2.11898 0.00051 -0.00273 0.00405 0.00132 2.12029 A12 2.04163 -0.00036 0.00726 -0.00479 0.00247 2.04409 D1 -0.04599 0.00001 -0.00232 -0.00093 -0.00325 -0.04923 D2 3.08537 -0.00007 -0.00143 -0.00498 -0.00641 3.07896 D3 3.11798 0.00004 -0.00177 0.00109 -0.00068 3.11730 D4 -0.03385 -0.00003 -0.00088 -0.00296 -0.00384 -0.03769 D5 2.52958 0.00038 0.03063 0.02611 0.05673 2.58632 D6 -0.59018 0.00041 0.03123 0.02803 0.05927 -0.53091 D7 -0.63383 0.00035 0.03003 0.02417 0.05419 -0.57964 D8 2.52959 0.00038 0.03063 0.02610 0.05673 2.58632 D9 3.11798 0.00004 -0.00176 0.00108 -0.00068 3.11730 D10 -0.03385 -0.00003 -0.00088 -0.00295 -0.00384 -0.03769 D11 -0.04599 0.00001 -0.00231 -0.00093 -0.00324 -0.04923 D12 3.08537 -0.00006 -0.00143 -0.00497 -0.00640 3.07896 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.078380 0.001800 NO RMS Displacement 0.028575 0.001200 NO Predicted change in Energy=-5.575635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.105116 0.565770 -0.035088 2 1 0 -4.535392 1.512053 0.294937 3 6 0 -4.922176 -0.479599 -0.218996 4 1 0 -5.984724 -0.412134 -0.003333 5 1 0 -4.553404 -1.428126 -0.601959 6 6 0 -2.653672 0.565805 -0.269319 7 6 0 -1.836567 -0.479527 -0.085396 8 1 0 -0.774022 -0.412025 -0.301058 9 1 0 -2.205309 -1.428062 0.297577 10 1 0 -2.223444 1.512105 -0.599356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090645 0.000000 3 C 1.339480 2.092942 0.000000 4 H 2.119016 2.427349 1.086310 0.000000 5 H 2.120831 3.073988 1.087362 1.854526 0.000000 6 C 1.470222 2.180513 2.498302 3.481813 2.774057 7 C 2.498297 3.375603 3.088499 4.149515 2.923676 8 H 3.481811 4.266754 4.149516 5.219200 3.925141 9 H 2.774040 3.751476 2.923661 3.925129 2.514501 10 H 2.180514 2.478884 3.375606 4.266752 3.751491 6 7 8 9 10 6 C 0.000000 7 C 1.339480 0.000000 8 H 2.119019 1.086310 0.000000 9 H 2.120827 1.087362 1.854528 0.000000 10 H 1.090644 2.092947 2.427361 3.073987 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726872 0.553170 -0.109738 2 1 0 1.160455 1.499461 -0.435382 3 6 0 1.542047 -0.492179 0.082466 4 1 0 2.606729 -0.424690 -0.122394 5 1 0 1.169427 -1.440712 0.461670 6 6 0 -0.726876 0.553172 0.109738 7 6 0 -1.542045 -0.492181 -0.082466 8 1 0 -2.606728 -0.424703 0.122392 9 1 0 -1.169411 -1.440710 -0.461668 10 1 0 -1.160457 1.499464 0.435382 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4892446 5.6021598 4.5468914 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6383535723 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.50D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 -0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.986456140 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0103 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 -0.000348398 -0.000315426 -0.000255023 2 1 0.000230124 0.000155149 -0.000061662 3 6 0.000656957 0.000643261 0.000201101 4 1 0.000065707 -0.000382027 -0.000206628 5 1 -0.000548174 -0.000100398 0.000178122 6 6 0.000348189 -0.000316993 0.000255062 7 6 -0.000657907 0.000643783 -0.000201316 8 1 -0.000065488 -0.000381944 0.000206675 9 1 0.000548837 -0.000100556 -0.000178061 10 1 -0.000229847 0.000155151 0.000061731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657907 RMS 0.000345401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663225 RMS 0.000277993 Search for a local minimum. Step number 4 out of a maximum of 43 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= -7.11D-05 DEPred=-5.58D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.9232D-01 3.4440D-01 Trust test= 1.28D+00 RLast= 1.15D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00456 0.02083 0.02092 0.02969 0.02970 Eigenvalues --- 0.02976 0.03201 0.15651 0.15998 0.16000 Eigenvalues --- 0.16000 0.16140 0.17330 0.21979 0.22001 Eigenvalues --- 0.34378 0.34383 0.35859 0.35870 0.35977 Eigenvalues --- 0.35980 0.39667 0.58702 0.59594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.04250253D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43687 -0.43687 Iteration 1 RMS(Cart)= 0.01964185 RMS(Int)= 0.00017643 Iteration 2 RMS(Cart)= 0.00025676 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06102 0.00003 -0.00007 0.00001 -0.00006 2.06096 R2 2.53125 -0.00026 0.00126 -0.00098 0.00028 2.53153 R3 2.77832 -0.00008 -0.00198 0.00053 -0.00145 2.77687 R4 2.05283 -0.00013 -0.00089 0.00026 -0.00063 2.05220 R5 2.05482 -0.00016 -0.00075 0.00014 -0.00061 2.05421 R6 2.53125 -0.00026 0.00126 -0.00098 0.00028 2.53153 R7 2.06102 0.00003 -0.00007 0.00001 -0.00006 2.06096 R8 2.05283 -0.00013 -0.00089 0.00026 -0.00063 2.05220 R9 2.05482 -0.00016 -0.00075 0.00014 -0.00061 2.05421 A1 2.06920 0.00009 -0.00150 0.00074 -0.00076 2.06844 A2 2.02380 -0.00048 -0.00040 -0.00244 -0.00284 2.02095 A3 2.18994 0.00039 0.00188 0.00174 0.00362 2.19356 A4 2.11872 0.00019 -0.00167 0.00147 -0.00020 2.11852 A5 2.12030 0.00048 0.00058 0.00261 0.00319 2.12350 A6 2.04409 -0.00066 0.00108 -0.00406 -0.00298 2.04111 A7 2.18993 0.00039 0.00188 0.00175 0.00362 2.19355 A8 2.02380 -0.00048 -0.00040 -0.00244 -0.00284 2.02095 A9 2.06921 0.00009 -0.00150 0.00073 -0.00077 2.06845 A10 2.11872 0.00019 -0.00167 0.00146 -0.00020 2.11852 A11 2.12029 0.00048 0.00058 0.00262 0.00319 2.12349 A12 2.04409 -0.00066 0.00108 -0.00406 -0.00298 2.04111 D1 -0.04923 0.00007 -0.00142 0.00275 0.00133 -0.04790 D2 3.07896 0.00010 -0.00280 0.00506 0.00226 3.08122 D3 3.11730 0.00005 -0.00030 0.00096 0.00067 3.11797 D4 -0.03769 0.00008 -0.00168 0.00327 0.00159 -0.03610 D5 2.58632 0.00016 0.02479 0.01056 0.03535 2.62167 D6 -0.53091 0.00013 0.02589 0.00879 0.03468 -0.49623 D7 -0.57964 0.00018 0.02368 0.01235 0.03602 -0.54362 D8 2.58632 0.00016 0.02478 0.01057 0.03535 2.62167 D9 3.11730 0.00005 -0.00030 0.00097 0.00067 3.11797 D10 -0.03769 0.00008 -0.00168 0.00327 0.00159 -0.03610 D11 -0.04923 0.00007 -0.00142 0.00275 0.00133 -0.04790 D12 3.07896 0.00010 -0.00280 0.00505 0.00225 3.08122 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.054249 0.001800 NO RMS Displacement 0.019662 0.001200 NO Predicted change in Energy=-1.791248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.105709 0.567079 -0.041335 2 1 0 -4.538441 1.518963 0.268652 3 6 0 -4.922201 -0.481134 -0.212211 4 1 0 -5.986040 -0.408753 -0.006410 5 1 0 -4.554300 -1.438188 -0.573251 6 6 0 -2.653080 0.567113 -0.263074 7 6 0 -1.836544 -0.481063 -0.092183 8 1 0 -0.772706 -0.408643 -0.297980 9 1 0 -2.204411 -1.438126 0.268870 10 1 0 -2.220394 1.519014 -0.573071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090612 0.000000 3 C 1.339630 2.092580 0.000000 4 H 2.118753 2.426375 1.085978 0.000000 5 H 2.122561 3.074703 1.087039 1.852276 0.000000 6 C 1.469455 2.177921 2.500063 3.482357 2.780661 7 C 2.500060 3.380911 3.087991 4.151013 2.921252 8 H 3.482356 4.268196 4.151014 5.221481 3.928891 9 H 2.780649 3.767237 2.921242 3.928881 2.496226 10 H 2.177920 2.466139 3.380913 4.268195 3.767249 6 7 8 9 10 6 C 0.000000 7 C 1.339630 0.000000 8 H 2.118755 1.085978 0.000000 9 H 2.122557 1.087039 1.852278 0.000000 10 H 1.090611 2.092583 2.426383 3.074703 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727524 0.554554 -0.102621 2 1 0 1.163724 1.506447 -0.407684 3 6 0 1.542049 -0.493639 0.077516 4 1 0 2.608153 -0.421235 -0.116201 5 1 0 1.170097 -1.450699 0.434366 6 6 0 -0.727527 0.554555 0.102621 7 6 0 -1.542048 -0.493641 -0.077516 8 1 0 -2.608154 -0.421244 0.116196 9 1 0 -1.170085 -1.450697 -0.434365 10 1 0 -1.163725 1.506449 0.407682 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4785243 5.6082698 4.5378292 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6322627052 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.44D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.986479682 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0103 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 -0.000674414 -0.000360615 -0.000078622 2 1 0.000129656 0.000047718 -0.000004909 3 6 0.000550376 0.000744310 0.000189708 4 1 -0.000140975 -0.000239970 -0.000108188 5 1 -0.000243030 -0.000191177 0.000019691 6 6 0.000674079 -0.000361417 0.000078792 7 6 -0.000550927 0.000744744 -0.000189604 8 1 0.000141069 -0.000239945 0.000108095 9 1 0.000243473 -0.000191381 -0.000019762 10 1 -0.000129308 0.000047733 0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744744 RMS 0.000335561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392253 RMS 0.000189773 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.35D-05 DEPred=-1.79D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.9232D-01 2.1436D-01 Trust test= 1.31D+00 RLast= 7.15D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00385 0.02084 0.02095 0.02969 0.02970 Eigenvalues --- 0.02984 0.03110 0.13134 0.15710 0.15998 Eigenvalues --- 0.16000 0.16000 0.16198 0.21161 0.22001 Eigenvalues --- 0.34377 0.34383 0.35854 0.35859 0.35980 Eigenvalues --- 0.35980 0.43636 0.58702 0.60843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.77819120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87133 -1.15570 0.28436 Iteration 1 RMS(Cart)= 0.00954126 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06096 -0.00001 -0.00001 -0.00006 -0.00007 2.06089 R2 2.53153 -0.00036 -0.00057 -0.00014 -0.00071 2.53082 R3 2.77687 0.00038 0.00003 0.00101 0.00103 2.77790 R4 2.05220 0.00010 0.00003 0.00016 0.00019 2.05239 R5 2.05421 0.00008 -0.00004 0.00026 0.00021 2.05442 R6 2.53153 -0.00036 -0.00057 -0.00014 -0.00071 2.53082 R7 2.06096 -0.00001 -0.00001 -0.00006 -0.00007 2.06089 R8 2.05220 0.00010 0.00003 0.00016 0.00019 2.05239 R9 2.05421 0.00008 -0.00004 0.00026 0.00021 2.05442 A1 2.06844 0.00002 0.00031 -0.00029 0.00002 2.06846 A2 2.02095 -0.00027 -0.00222 -0.00044 -0.00266 2.01830 A3 2.19356 0.00025 0.00193 0.00070 0.00263 2.19619 A4 2.11852 0.00017 0.00091 0.00029 0.00120 2.11971 A5 2.12350 0.00022 0.00240 0.00017 0.00257 2.12607 A6 2.04111 -0.00039 -0.00330 -0.00049 -0.00378 2.03733 A7 2.19355 0.00025 0.00194 0.00070 0.00264 2.19619 A8 2.02095 -0.00027 -0.00222 -0.00044 -0.00266 2.01830 A9 2.06845 0.00002 0.00031 -0.00029 0.00001 2.06846 A10 2.11852 0.00017 0.00091 0.00029 0.00119 2.11971 A11 2.12349 0.00022 0.00241 0.00017 0.00258 2.12607 A12 2.04111 -0.00039 -0.00330 -0.00049 -0.00379 2.03733 D1 -0.04790 0.00005 0.00208 0.00041 0.00249 -0.04541 D2 3.08122 0.00003 0.00379 -0.00263 0.00116 3.08237 D3 3.11797 0.00005 0.00077 0.00215 0.00293 3.12090 D4 -0.03610 0.00003 0.00248 -0.00089 0.00159 -0.03451 D5 2.62167 0.00004 0.01467 0.00112 0.01579 2.63746 D6 -0.49623 0.00004 0.01337 0.00281 0.01618 -0.48005 D7 -0.54362 0.00004 0.01598 -0.00058 0.01540 -0.52822 D8 2.62167 0.00004 0.01467 0.00111 0.01579 2.63746 D9 3.11797 0.00005 0.00078 0.00214 0.00292 3.12089 D10 -0.03610 0.00003 0.00248 -0.00089 0.00159 -0.03451 D11 -0.04790 0.00005 0.00208 0.00041 0.00249 -0.04541 D12 3.08122 0.00003 0.00378 -0.00262 0.00116 3.08238 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.026091 0.001800 NO RMS Displacement 0.009549 0.001200 NO Predicted change in Energy=-4.740826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.106366 0.566884 -0.043852 2 1 0 -4.538683 1.521879 0.256885 3 6 0 -4.923582 -0.481264 -0.208612 4 1 0 -5.988582 -0.406302 -0.009297 5 1 0 -4.558281 -1.443225 -0.559445 6 6 0 -2.652426 0.566915 -0.260553 7 6 0 -1.835164 -0.481194 -0.095780 8 1 0 -0.770168 -0.406189 -0.295098 9 1 0 -2.200423 -1.443167 0.255064 10 1 0 -2.220153 1.521925 -0.561304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090576 0.000000 3 C 1.339254 2.092227 0.000000 4 H 2.119203 2.427126 1.086080 0.000000 5 H 2.123817 3.075486 1.087151 1.850306 0.000000 6 C 1.470001 2.176617 2.501905 3.484282 2.786087 7 C 2.501904 3.383148 3.090478 4.154993 2.925039 8 H 3.484281 4.268938 4.154993 5.226234 3.936384 9 H 2.786085 3.776103 2.925037 3.936384 2.494577 10 H 2.176617 2.458661 3.383147 4.268938 3.776103 6 7 8 9 10 6 C 0.000000 7 C 1.339254 0.000000 8 H 2.119203 1.086080 0.000000 9 H 2.123816 1.087151 1.850306 0.000000 10 H 1.090576 2.092228 2.427127 3.075486 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728210 0.554467 -0.099677 2 1 0 1.164059 1.509470 -0.395246 3 6 0 1.543427 -0.493661 0.074820 4 1 0 2.610725 -0.418677 -0.111787 5 1 0 1.173991 -1.455628 0.421279 6 6 0 -0.728210 0.554467 0.099677 7 6 0 -1.543427 -0.493661 -0.074820 8 1 0 -2.610725 -0.418678 0.111788 9 1 0 -1.173990 -1.455628 -0.421278 10 1 0 -1.164059 1.509470 0.395247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5036180 5.6017944 4.5291311 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6070263172 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=4386218. 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) = -155.986485479 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0103 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 -0.000136361 -0.000057876 -0.000064670 2 1 0.000022264 -0.000007721 0.000016707 3 6 0.000078681 0.000140742 -0.000014298 4 1 -0.000054580 -0.000023628 0.000026844 5 1 0.000015119 -0.000051460 0.000002889 6 6 0.000136273 -0.000058035 0.000064557 7 6 -0.000078730 0.000140734 0.000014111 8 1 0.000054595 -0.000023605 -0.000026782 9 1 -0.000015056 -0.000051475 -0.000002763 10 1 -0.000022205 -0.000007676 -0.000016594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140742 RMS 0.000063399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077228 RMS 0.000033267 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.80D-06 DEPred=-4.74D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 8.9232D-01 9.9933D-02 Trust test= 1.22D+00 RLast= 3.33D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.02085 0.02108 0.02969 0.02970 Eigenvalues --- 0.03029 0.03069 0.11826 0.15804 0.15998 Eigenvalues --- 0.16000 0.16000 0.16198 0.21157 0.22001 Eigenvalues --- 0.34368 0.34383 0.35823 0.35859 0.35980 Eigenvalues --- 0.36074 0.43635 0.58702 0.58750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.13034088D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86578 0.33744 -0.29623 0.09301 Iteration 1 RMS(Cart)= 0.00044924 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 -0.00001 0.00001 -0.00004 -0.00002 2.06087 R2 2.53082 -0.00008 -0.00011 -0.00003 -0.00014 2.53068 R3 2.77790 0.00007 -0.00001 0.00022 0.00021 2.77811 R4 2.05239 0.00006 0.00004 0.00009 0.00013 2.05252 R5 2.05442 0.00005 0.00001 0.00011 0.00012 2.05453 R6 2.53082 -0.00008 -0.00011 -0.00003 -0.00014 2.53068 R7 2.06089 -0.00001 0.00001 -0.00004 -0.00002 2.06087 R8 2.05239 0.00006 0.00004 0.00009 0.00013 2.05252 R9 2.05442 0.00005 0.00001 0.00011 0.00012 2.05453 A1 2.06846 0.00001 0.00016 -0.00003 0.00013 2.06859 A2 2.01830 -0.00002 -0.00014 -0.00006 -0.00020 2.01810 A3 2.19619 0.00001 -0.00002 0.00010 0.00008 2.19627 A4 2.11971 0.00003 0.00015 0.00006 0.00021 2.11992 A5 2.12607 -0.00001 0.00018 -0.00012 0.00006 2.12613 A6 2.03733 -0.00002 -0.00033 0.00006 -0.00026 2.03706 A7 2.19619 0.00001 -0.00002 0.00010 0.00008 2.19627 A8 2.01830 -0.00002 -0.00014 -0.00006 -0.00020 2.01810 A9 2.06846 0.00001 0.00016 -0.00003 0.00013 2.06859 A10 2.11971 0.00003 0.00015 0.00006 0.00021 2.11992 A11 2.12607 -0.00001 0.00018 -0.00012 0.00006 2.12613 A12 2.03733 -0.00002 -0.00033 0.00006 -0.00026 2.03706 D1 -0.04541 -0.00001 0.00024 -0.00027 -0.00003 -0.04544 D2 3.08237 0.00003 0.00090 0.00007 0.00097 3.08334 D3 3.12090 -0.00003 -0.00019 -0.00067 -0.00087 3.12003 D4 -0.03451 0.00001 0.00047 -0.00034 0.00013 -0.03438 D5 2.63746 0.00000 -0.00021 0.00053 0.00032 2.63778 D6 -0.48005 -0.00002 -0.00064 0.00014 -0.00050 -0.48055 D7 -0.52822 0.00002 0.00021 0.00092 0.00114 -0.52708 D8 2.63746 0.00000 -0.00021 0.00053 0.00032 2.63778 D9 3.12089 -0.00003 -0.00019 -0.00067 -0.00087 3.12003 D10 -0.03451 0.00001 0.00047 -0.00034 0.00013 -0.03438 D11 -0.04541 -0.00001 0.00024 -0.00027 -0.00003 -0.04544 D12 3.08238 0.00003 0.00090 0.00007 0.00096 3.08334 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.348038D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3393 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.47 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0861 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3393 -DE/DX = -0.0001 ! ! R7 R(6,10) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0861 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5139 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.6398 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.8324 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4506 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8147 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.7302 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.8324 -DE/DX = 0.0 ! ! A8 A(1,6,10) 115.6398 -DE/DX = 0.0 ! ! A9 A(7,6,10) 118.514 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.4506 -DE/DX = 0.0 ! ! A11 A(6,7,9) 121.8147 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.7303 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -2.6016 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6071 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.8142 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.9772 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 151.1153 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -27.505 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -30.2645 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 151.1152 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 178.814 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) -1.9771 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) -2.6016 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 176.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.106366 0.566884 -0.043852 2 1 0 -4.538683 1.521879 0.256885 3 6 0 -4.923582 -0.481264 -0.208612 4 1 0 -5.988582 -0.406302 -0.009297 5 1 0 -4.558281 -1.443225 -0.559445 6 6 0 -2.652426 0.566915 -0.260553 7 6 0 -1.835164 -0.481194 -0.095780 8 1 0 -0.770168 -0.406189 -0.295098 9 1 0 -2.200423 -1.443167 0.255064 10 1 0 -2.220153 1.521925 -0.561304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090576 0.000000 3 C 1.339254 2.092227 0.000000 4 H 2.119203 2.427126 1.086080 0.000000 5 H 2.123817 3.075486 1.087151 1.850306 0.000000 6 C 1.470001 2.176617 2.501905 3.484282 2.786087 7 C 2.501904 3.383148 3.090478 4.154993 2.925039 8 H 3.484281 4.268938 4.154993 5.226234 3.936384 9 H 2.786085 3.776103 2.925037 3.936384 2.494577 10 H 2.176617 2.458661 3.383147 4.268938 3.776103 6 7 8 9 10 6 C 0.000000 7 C 1.339254 0.000000 8 H 2.119203 1.086080 0.000000 9 H 2.123816 1.087151 1.850306 0.000000 10 H 1.090576 2.092228 2.427127 3.075486 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728210 0.554467 -0.099677 2 1 0 1.164059 1.509470 -0.395246 3 6 0 1.543427 -0.493661 0.074820 4 1 0 2.610725 -0.418677 -0.111787 5 1 0 1.173991 -1.455628 0.421279 6 6 0 -0.728210 0.554467 0.099677 7 6 0 -1.543427 -0.493661 -0.074820 8 1 0 -2.610725 -0.418678 0.111788 9 1 0 -1.173990 -1.455628 -0.421278 10 1 0 -1.164059 1.509470 0.395247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5036180 5.6017944 4.5291311 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19177 -10.18236 -10.18236 -0.79920 Alpha occ. eigenvalues -- -0.72404 -0.61594 -0.52766 -0.48635 -0.43320 Alpha occ. eigenvalues -- -0.42101 -0.36647 -0.34626 -0.30650 -0.23111 Alpha virt. eigenvalues -- -0.02283 0.07817 0.10960 0.12616 0.15056 Alpha virt. eigenvalues -- 0.17867 0.19168 0.21236 0.31476 0.33948 Alpha virt. eigenvalues -- 0.40629 0.47810 0.53660 0.53662 0.57684 Alpha virt. eigenvalues -- 0.58843 0.63458 0.65093 0.67630 0.68805 Alpha virt. eigenvalues -- 0.68894 0.83969 0.85449 0.87354 0.89350 Alpha virt. eigenvalues -- 0.93736 0.95495 0.96273 0.97043 1.08784 Alpha virt. eigenvalues -- 1.16195 1.23227 1.26397 1.50611 1.50682 Alpha virt. eigenvalues -- 1.51655 1.65530 1.75893 1.78425 1.90263 Alpha virt. eigenvalues -- 1.96172 2.00448 2.10578 2.12802 2.21904 Alpha virt. eigenvalues -- 2.25633 2.33130 2.48107 2.51930 2.58975 Alpha virt. eigenvalues -- 2.67194 2.84722 3.04559 4.08056 4.13619 Alpha virt. eigenvalues -- 4.21522 4.45697 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19208 -10.19177 -10.18236 -10.18236 -0.79920 1 1 C 1S 0.70123 0.70141 -0.03248 -0.02954 -0.13460 2 2S 0.03469 0.03503 -0.00191 -0.00189 0.26114 3 2PX 0.00009 -0.00032 -0.00019 -0.00015 -0.02566 4 2PY 0.00000 -0.00008 0.00023 0.00027 -0.04160 5 2PZ 0.00001 0.00008 -0.00005 -0.00004 0.01355 6 3S -0.00774 -0.01358 0.00383 0.00332 0.17431 7 3PX -0.00086 0.00226 0.00123 0.00080 -0.00647 8 3PY 0.00077 0.00148 -0.00141 -0.00108 0.00327 9 3PZ -0.00030 -0.00054 0.00018 0.00022 -0.00074 10 4XX -0.00687 -0.00609 0.00003 0.00014 0.00567 11 4YY -0.00664 -0.00637 0.00011 0.00010 0.00008 12 4ZZ -0.00686 -0.00664 0.00024 0.00016 -0.01321 13 4XY -0.00007 -0.00022 0.00004 0.00006 -0.00161 14 4XZ 0.00005 -0.00007 0.00002 -0.00001 -0.00222 15 4YZ -0.00009 -0.00003 0.00001 0.00004 -0.00375 16 2 H 1S -0.00030 -0.00019 -0.00004 -0.00003 0.06474 17 2S 0.00136 0.00101 -0.00010 0.00003 0.00902 18 3 C 1S 0.03002 0.03137 0.71945 0.68263 -0.09244 19 2S 0.00100 0.00127 0.03573 0.03390 0.17658 20 2PX 0.00022 0.00010 -0.00005 0.00001 -0.05237 21 2PY -0.00021 -0.00020 0.00003 0.00003 0.05340 22 2PZ -0.00001 0.00007 -0.00002 -0.00003 -0.00773 23 3S 0.00317 0.00338 -0.00993 -0.00911 0.12957 24 3PX -0.00137 -0.00122 0.00065 0.00036 -0.00802 25 3PY 0.00100 0.00059 -0.00080 -0.00052 0.00469 26 3PZ 0.00006 -0.00010 0.00013 0.00010 -0.00109 27 4XX -0.00041 -0.00044 -0.00677 -0.00646 0.00241 28 4YY -0.00044 -0.00060 -0.00676 -0.00640 0.00247 29 4ZZ -0.00044 -0.00035 -0.00705 -0.00671 -0.00912 30 4XY 0.00000 0.00007 -0.00011 -0.00012 -0.00469 31 4XZ -0.00002 0.00000 -0.00002 -0.00002 -0.00072 32 4YZ 0.00000 0.00007 -0.00009 -0.00009 -0.00344 33 4 H 1S -0.00003 -0.00004 -0.00024 -0.00022 0.04097 34 2S 0.00036 0.00003 0.00151 0.00156 0.00729 35 5 H 1S -0.00014 -0.00006 -0.00021 -0.00025 0.04594 36 2S -0.00012 -0.00037 0.00151 0.00153 0.00883 37 6 C 1S 0.70127 -0.70137 0.03088 -0.03120 -0.13460 38 2S 0.03469 -0.03503 0.00181 -0.00199 0.26114 39 2PX -0.00009 -0.00032 -0.00018 0.00016 0.02566 40 2PY 0.00000 0.00008 -0.00022 0.00028 -0.04160 41 2PZ -0.00001 0.00008 -0.00005 0.00005 -0.01355 42 3S -0.00774 0.01358 -0.00365 0.00352 0.17431 43 3PX 0.00086 0.00226 0.00119 -0.00086 0.00647 44 3PY 0.00077 -0.00148 0.00135 -0.00115 0.00327 45 3PZ 0.00030 -0.00054 0.00017 -0.00023 0.00074 46 4XX -0.00687 0.00609 -0.00003 0.00014 0.00567 47 4YY -0.00664 0.00637 -0.00010 0.00010 0.00008 48 4ZZ -0.00686 0.00664 -0.00023 0.00017 -0.01321 49 4XY 0.00007 -0.00022 0.00003 -0.00007 0.00161 50 4XZ 0.00005 0.00007 -0.00002 -0.00001 -0.00222 51 4YZ 0.00009 -0.00003 0.00001 -0.00004 0.00375 52 7 C 1S 0.03002 -0.03137 -0.68257 0.71950 -0.09244 53 2S 0.00100 -0.00127 -0.03390 0.03573 0.17658 54 2PX -0.00022 0.00010 -0.00005 0.00000 0.05237 55 2PY -0.00021 0.00020 -0.00003 0.00004 0.05340 56 2PZ 0.00001 0.00007 -0.00001 0.00003 0.00773 57 3S 0.00317 -0.00338 0.00944 -0.00962 0.12957 58 3PX 0.00137 -0.00122 0.00063 -0.00040 0.00802 59 3PY 0.00100 -0.00059 0.00077 -0.00056 0.00469 60 3PZ -0.00006 -0.00010 0.00012 -0.00010 0.00109 61 4XX -0.00041 0.00044 0.00642 -0.00681 0.00241 62 4YY -0.00044 0.00060 0.00641 -0.00675 0.00247 63 4ZZ -0.00044 0.00035 0.00668 -0.00707 -0.00912 64 4XY 0.00000 0.00007 -0.00010 0.00013 0.00469 65 4XZ -0.00002 0.00000 0.00002 -0.00002 -0.00072 66 4YZ 0.00000 0.00007 -0.00008 0.00010 0.00344 67 8 H 1S -0.00003 0.00004 0.00023 -0.00024 0.04097 68 2S 0.00036 -0.00003 -0.00142 0.00164 0.00729 69 9 H 1S -0.00014 0.00006 0.00019 -0.00026 0.04594 70 2S -0.00012 0.00037 -0.00143 0.00161 0.00883 71 10 H 1S -0.00030 0.00019 0.00003 -0.00003 0.06474 72 2S 0.00136 -0.00101 0.00011 0.00003 0.00902 6 7 8 9 10 O O O O O Eigenvalues -- -0.72404 -0.61594 -0.52766 -0.48635 -0.43320 1 1 C 1S -0.09011 0.07474 -0.08790 0.00646 -0.01251 2 2S 0.18067 -0.15295 0.18284 -0.01606 0.02475 3 2PX 0.11294 0.13831 0.09995 0.18064 0.20772 4 2PY -0.06107 -0.13034 0.07830 0.18525 -0.20925 5 2PZ 0.00609 0.00558 -0.04615 -0.05111 0.00569 6 3S 0.11634 -0.12956 0.16043 -0.00595 0.01449 7 3PX 0.02920 0.03430 0.02542 0.05610 0.06784 8 3PY 0.01539 -0.04559 0.05435 0.06046 -0.07492 9 3PZ -0.00376 0.00423 -0.02041 -0.01253 -0.00188 10 4XX -0.00773 -0.00429 -0.00943 0.00007 -0.00154 11 4YY 0.00525 0.00341 0.00369 0.00496 -0.00265 12 4ZZ -0.00735 0.00580 -0.00616 0.00067 -0.00163 13 4XY -0.00582 -0.00567 0.00821 -0.00149 -0.00237 14 4XZ 0.00079 0.00437 -0.00053 -0.00138 0.00262 15 4YZ -0.00349 0.00158 -0.00385 -0.00126 0.00075 16 2 H 1S 0.05556 -0.08519 0.13998 0.12762 -0.05061 17 2S 0.00583 -0.03269 0.06989 0.09495 -0.04450 18 3 C 1S -0.12947 -0.10661 0.06161 -0.01039 -0.00185 19 2S 0.25095 0.21199 -0.12605 0.02272 0.00580 20 2PX -0.02755 0.04513 -0.07538 0.20630 -0.10529 21 2PY 0.05699 -0.05546 0.18016 0.08178 0.27464 22 2PZ -0.01066 0.00608 -0.04494 -0.04484 -0.07079 23 3S 0.21326 0.18555 -0.12118 0.02479 -0.02369 24 3PX -0.00402 0.02152 -0.03645 0.08363 -0.02776 25 3PY 0.00121 -0.02444 0.06651 0.03298 0.09527 26 3PZ 0.00015 0.00163 -0.01715 -0.01650 -0.02409 27 4XX 0.00171 0.00281 -0.00528 0.00278 -0.00326 28 4YY 0.00310 -0.00083 0.00232 -0.00146 -0.00445 29 4ZZ -0.01166 -0.00843 0.00397 -0.00052 -0.00100 30 4XY -0.00278 0.00630 -0.00959 0.00165 -0.01061 31 4XZ -0.00199 -0.00370 0.00519 -0.00201 0.00393 32 4YZ -0.00505 -0.00424 0.00241 0.00066 0.00260 33 4 H 1S 0.07910 0.10128 -0.08600 0.12537 -0.04533 34 2S 0.02026 0.04039 -0.04390 0.07947 -0.03874 35 5 H 1S 0.06920 0.10171 -0.12886 -0.07413 -0.14140 36 2S 0.00922 0.04503 -0.06901 -0.05058 -0.11398 37 6 C 1S 0.09011 0.07474 0.08790 0.00646 -0.01251 38 2S -0.18067 -0.15295 -0.18284 -0.01606 0.02475 39 2PX 0.11294 -0.13831 0.09995 -0.18064 -0.20772 40 2PY 0.06107 -0.13034 -0.07830 0.18525 -0.20925 41 2PZ 0.00609 -0.00558 -0.04615 0.05111 -0.00569 42 3S -0.11634 -0.12956 -0.16043 -0.00595 0.01449 43 3PX 0.02920 -0.03430 0.02542 -0.05610 -0.06784 44 3PY -0.01539 -0.04559 -0.05435 0.06046 -0.07492 45 3PZ -0.00376 -0.00423 -0.02041 0.01253 0.00188 46 4XX 0.00773 -0.00429 0.00943 0.00007 -0.00154 47 4YY -0.00525 0.00341 -0.00369 0.00496 -0.00265 48 4ZZ 0.00735 0.00580 0.00616 0.00067 -0.00163 49 4XY -0.00582 0.00567 0.00821 0.00149 0.00237 50 4XZ -0.00079 0.00437 0.00053 -0.00138 0.00262 51 4YZ -0.00349 -0.00158 -0.00385 0.00126 -0.00075 52 7 C 1S 0.12947 -0.10661 -0.06161 -0.01039 -0.00185 53 2S -0.25095 0.21199 0.12605 0.02272 0.00580 54 2PX -0.02755 -0.04513 -0.07538 -0.20630 0.10530 55 2PY -0.05699 -0.05546 -0.18016 0.08178 0.27464 56 2PZ -0.01066 -0.00608 -0.04494 0.04484 0.07079 57 3S -0.21326 0.18555 0.12118 0.02479 -0.02369 58 3PX -0.00402 -0.02152 -0.03645 -0.08363 0.02776 59 3PY -0.00121 -0.02444 -0.06651 0.03298 0.09527 60 3PZ 0.00015 -0.00163 -0.01715 0.01650 0.02409 61 4XX -0.00171 0.00281 0.00528 0.00278 -0.00326 62 4YY -0.00310 -0.00083 -0.00232 -0.00146 -0.00445 63 4ZZ 0.01166 -0.00843 -0.00397 -0.00052 -0.00100 64 4XY -0.00278 -0.00630 -0.00959 -0.00165 0.01061 65 4XZ 0.00199 -0.00370 -0.00519 -0.00201 0.00393 66 4YZ -0.00505 0.00424 0.00241 -0.00066 -0.00260 67 8 H 1S -0.07910 0.10128 0.08600 0.12537 -0.04533 68 2S -0.02026 0.04039 0.04390 0.07947 -0.03874 69 9 H 1S -0.06920 0.10171 0.12886 -0.07413 -0.14140 70 2S -0.00922 0.04503 0.06901 -0.05058 -0.11398 71 10 H 1S -0.05556 -0.08519 -0.13998 0.12762 -0.05061 72 2S -0.00583 -0.03269 -0.06989 0.09495 -0.04450 11 12 13 14 15 O O O O O Eigenvalues -- -0.42101 -0.36647 -0.34626 -0.30650 -0.23111 1 1 C 1S 0.02258 0.01295 0.01632 0.00090 -0.00111 2 2S -0.05183 -0.02117 -0.04005 -0.00199 0.00062 3 2PX -0.01653 0.03576 0.28607 0.03664 0.02699 4 2PY 0.16514 -0.21509 0.09180 0.14209 0.03867 5 2PZ -0.09660 0.11171 -0.04748 0.28106 0.24219 6 3S -0.03617 -0.09708 -0.07694 -0.01205 0.02090 7 3PX 0.02406 0.02134 0.09441 0.04056 0.02189 8 3PY 0.00681 -0.03865 0.03862 0.06471 0.02971 9 3PZ -0.03936 0.04545 -0.01392 0.18182 0.17294 10 4XX 0.01063 0.00708 -0.01438 -0.00063 0.00403 11 4YY -0.00186 -0.01255 0.01819 -0.00157 -0.00654 12 4ZZ -0.00027 0.00132 0.00154 0.00412 0.00101 13 4XY 0.00866 -0.01707 0.00413 0.00885 -0.00270 14 4XZ -0.00005 -0.00060 0.00122 -0.00441 0.01733 15 4YZ 0.00112 0.00679 -0.00514 -0.00789 -0.00811 16 2 H 1S 0.07680 -0.16601 0.13691 0.05363 -0.02595 17 2S 0.08177 -0.16901 0.15042 0.05998 -0.03617 18 3 C 1S 0.00902 -0.01521 -0.00409 0.01264 -0.00705 19 2S -0.01837 0.03103 0.00816 -0.02694 0.01675 20 2PX 0.30557 0.04708 -0.19796 0.08190 0.02981 21 2PY -0.00344 0.25718 -0.06008 0.02855 0.10027 22 2PZ -0.07165 -0.05861 0.05591 0.22063 0.31619 23 3S -0.05801 0.06405 0.01577 -0.05853 0.02538 24 3PX 0.11805 0.00106 -0.07631 0.03270 0.04501 25 3PY -0.00811 0.11088 -0.00696 0.03198 0.06031 26 3PZ -0.02854 -0.02321 0.01446 0.14607 0.24579 27 4XX 0.01265 0.00912 -0.02023 0.00028 -0.00243 28 4YY -0.00776 -0.01364 0.01654 0.00503 0.00372 29 4ZZ 0.00058 -0.00292 0.00084 -0.00174 -0.00278 30 4XY 0.00429 -0.00898 0.00518 0.00036 -0.00082 31 4XZ -0.00195 -0.00018 0.00216 -0.00846 -0.00508 32 4YZ 0.00116 0.00719 -0.00554 0.00802 0.00784 33 4 H 1S 0.18483 0.07095 -0.15535 0.01947 -0.00629 34 2S 0.15644 0.06699 -0.15970 0.03366 -0.02069 35 5 H 1S -0.07817 -0.16445 0.11990 0.00296 0.00188 36 2S -0.05214 -0.15304 0.13819 0.02579 -0.02552 37 6 C 1S -0.02258 -0.01295 0.01632 -0.00090 -0.00111 38 2S 0.05183 0.02117 -0.04005 0.00199 0.00062 39 2PX -0.01653 0.03576 -0.28607 0.03664 -0.02699 40 2PY -0.16514 0.21509 0.09180 -0.14209 0.03867 41 2PZ -0.09660 0.11171 0.04748 0.28106 -0.24219 42 3S 0.03617 0.09708 -0.07694 0.01205 0.02090 43 3PX 0.02406 0.02134 -0.09441 0.04056 -0.02189 44 3PY -0.00681 0.03865 0.03862 -0.06471 0.02971 45 3PZ -0.03936 0.04545 0.01392 0.18182 -0.17294 46 4XX -0.01063 -0.00708 -0.01438 0.00063 0.00403 47 4YY 0.00186 0.01255 0.01819 0.00157 -0.00654 48 4ZZ 0.00027 -0.00132 0.00154 -0.00412 0.00101 49 4XY 0.00866 -0.01707 -0.00413 0.00885 0.00270 50 4XZ 0.00005 0.00060 0.00122 0.00441 0.01733 51 4YZ 0.00112 0.00679 0.00514 -0.00789 0.00811 52 7 C 1S -0.00902 0.01521 -0.00409 -0.01264 -0.00705 53 2S 0.01837 -0.03103 0.00816 0.02694 0.01675 54 2PX 0.30557 0.04708 0.19796 0.08190 -0.02981 55 2PY 0.00344 -0.25718 -0.06008 -0.02855 0.10027 56 2PZ -0.07165 -0.05861 -0.05591 0.22063 -0.31619 57 3S 0.05801 -0.06405 0.01577 0.05853 0.02538 58 3PX 0.11805 0.00106 0.07631 0.03270 -0.04501 59 3PY 0.00811 -0.11088 -0.00696 -0.03198 0.06031 60 3PZ -0.02854 -0.02321 -0.01446 0.14607 -0.24579 61 4XX -0.01265 -0.00912 -0.02023 -0.00028 -0.00243 62 4YY 0.00776 0.01364 0.01654 -0.00503 0.00372 63 4ZZ -0.00058 0.00292 0.00084 0.00174 -0.00278 64 4XY 0.00429 -0.00898 -0.00518 0.00036 0.00082 65 4XZ 0.00195 0.00018 0.00216 0.00846 -0.00508 66 4YZ 0.00116 0.00719 0.00554 0.00802 -0.00784 67 8 H 1S -0.18483 -0.07095 -0.15535 -0.01947 -0.00629 68 2S -0.15644 -0.06699 -0.15970 -0.03366 -0.02069 69 9 H 1S 0.07817 0.16445 0.11990 -0.00297 0.00188 70 2S 0.05214 0.15304 0.13819 -0.02579 -0.02552 71 10 H 1S -0.07680 0.16601 0.13691 -0.05363 -0.02595 72 2S -0.08177 0.16901 0.15042 -0.05998 -0.03617 16 17 18 19 20 V V V V V Eigenvalues -- -0.02283 0.07817 0.10960 0.12616 0.15056 1 1 C 1S 0.00156 -0.00844 0.04734 0.03187 -0.02337 2 2S 0.00404 0.02589 -0.07235 -0.04409 0.01109 3 2PX -0.02342 0.06200 -0.05347 -0.04205 0.08157 4 2PY -0.06960 0.13275 -0.13909 -0.05675 0.15077 5 2PZ -0.24430 0.33254 0.16841 0.00658 -0.03118 6 3S -0.04662 0.06382 -0.82957 -0.42176 0.62856 7 3PX -0.09546 0.05632 -0.19622 -0.14304 -0.06808 8 3PY -0.04510 0.27263 -0.28200 -0.05633 0.47437 9 3PZ -0.30284 0.51081 0.35286 0.03104 -0.02902 10 4XX 0.00776 0.00459 -0.00350 -0.00839 0.01009 11 4YY -0.00709 0.00536 0.01222 0.01256 -0.00934 12 4ZZ 0.00132 -0.00897 -0.00015 0.00260 -0.00471 13 4XY -0.00487 -0.01374 0.01434 -0.00105 0.00387 14 4XZ 0.02129 0.01059 0.00579 0.00081 0.00101 15 4YZ -0.01429 0.01244 0.00170 -0.00082 0.00574 16 2 H 1S -0.02813 -0.04792 0.04937 0.04098 -0.02509 17 2S -0.04699 -0.30194 0.98554 0.47815 -0.78758 18 3 C 1S -0.00529 -0.02282 0.04020 -0.08255 -0.05170 19 2S 0.01345 0.04910 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0.27099 -0.38511 -0.30337 0.22981 -0.02394 67 8 H 1S 0.08031 0.02484 -0.05346 0.01419 -0.33235 68 2S 0.15821 -0.03202 -0.01336 -0.11464 0.03475 69 9 H 1S -0.28016 -0.02871 -0.02234 -0.33403 0.10112 70 2S -0.29882 -0.02380 0.07774 0.02370 -0.15167 71 10 H 1S -0.49417 -0.04361 -0.13557 -0.11043 -0.43756 72 2S -0.90443 -0.08238 -0.09191 -0.14344 -0.12093 56 57 58 59 60 V V V V V Eigenvalues -- 1.96172 2.00448 2.10578 2.12802 2.21904 1 1 C 1S 0.01314 -0.02351 0.01171 -0.00693 -0.03491 2 2S 0.21552 -0.39458 -0.12398 -0.16483 -0.38595 3 2PX 0.03394 0.15915 0.09108 -0.05518 -0.24554 4 2PY -0.01904 0.10618 0.14967 0.05933 0.21727 5 2PZ 0.03628 -0.03400 -0.03937 -0.05078 0.04501 6 3S -0.08451 1.58349 -0.52021 0.25502 0.91716 7 3PX 0.04880 -1.02092 0.90762 0.04770 -0.39717 8 3PY 0.47301 -0.28107 -0.07582 -0.09090 -0.62260 9 3PZ -0.30440 0.22154 -0.07381 -0.31629 0.17768 10 4XX -0.00510 -0.05283 -0.30698 0.10876 0.15471 11 4YY 0.03219 0.31869 0.20984 0.21543 -0.08282 12 4ZZ 0.09404 -0.25685 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0.10057 -0.04711 -0.12381 61 62 63 64 65 V V V V V Eigenvalues -- 2.25633 2.33130 2.48107 2.51930 2.58975 1 1 C 1S 0.01791 -0.00013 0.01179 -0.09079 0.00070 2 2S 0.38486 0.15369 0.00939 -0.26760 0.06244 3 2PX -0.10197 0.11403 -0.26210 -0.12097 -0.24875 4 2PY -0.14353 -0.15726 0.21649 -0.09835 0.06150 5 2PZ 0.02119 0.11306 0.01008 0.01580 0.02900 6 3S -0.84009 0.26663 -0.69206 3.26218 0.05514 7 3PX -0.14722 0.11961 -0.05180 -0.86867 0.26070 8 3PY 0.29191 0.00167 0.43950 -0.90511 0.05035 9 3PZ -0.24446 0.16298 -0.02880 0.27540 -0.03382 10 4XX -0.15170 0.09736 -0.05995 0.40953 -0.44428 11 4YY -0.02563 -0.20294 -0.19635 0.24731 0.38520 12 4ZZ 0.21620 0.18242 0.16754 -0.70819 0.09252 13 4XY -0.06532 0.06089 0.27492 0.22376 0.17762 14 4XZ 0.27924 0.28051 0.46322 -0.19071 -0.31923 15 4YZ 0.33599 -0.41274 -0.31655 -0.24509 -0.05795 16 2 H 1S 0.22002 -0.01824 -0.06062 -0.35898 -0.24117 17 2S -0.07256 -0.00169 -0.10403 0.30501 0.05057 18 3 C 1S -0.02665 0.02021 -0.02959 0.03984 -0.00227 19 2S 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66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00682 -0.00116 -0.00071 0.00009 0.00045 68 2S 0.00569 -0.00332 -0.00077 0.00001 0.00007 69 9 H 1S -0.00109 0.00426 -0.00058 0.00163 0.00015 70 2S -0.00292 0.00434 -0.00012 0.00033 0.00002 71 10 H 1S -0.00002 0.00018 0.00000 -0.00001 0.00000 72 2S -0.00054 0.00125 0.00017 -0.00009 0.00000 66 67 68 69 70 66 4YZ 0.00056 67 8 H 1S -0.00001 0.21422 68 2S 0.00000 0.10631 0.13574 69 9 H 1S 0.00118 -0.00052 -0.00827 0.21377 70 2S 0.00021 -0.00818 -0.02506 0.10562 0.13812 71 10 H 1S 0.00002 -0.00002 -0.00121 0.00000 0.00047 72 2S 0.00008 -0.00112 -0.00540 0.00043 0.00511 71 72 71 10 H 1S 0.21746 72 2S 0.11445 0.15970 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.71287 3 2PX 0.73690 4 2PY 0.74889 5 2PZ 0.57229 6 3S 0.50028 7 3PX 0.19598 8 3PY 0.21532 9 3PZ 0.40159 10 4XX 0.00254 11 4YY 0.00764 12 4ZZ -0.02240 13 4XY 0.01112 14 4XZ 0.00595 15 4YZ 0.00404 16 2 H 1S 0.53301 17 2S 0.33686 18 3 C 1S 1.99170 19 2S 0.70366 20 2PX 0.74210 21 2PY 0.73539 22 2PZ 0.57756 23 3S 0.58854 24 3PX 0.28418 25 3PY 0.25989 26 3PZ 0.43693 27 4XX 0.01240 28 4YY 0.00691 29 4ZZ -0.02281 30 4XY 0.00731 31 4XZ 0.00268 32 4YZ 0.00436 33 4 H 1S 0.52936 34 2S 0.32815 35 5 H 1S 0.52850 36 2S 0.32851 37 6 C 1S 1.99181 38 2S 0.71287 39 2PX 0.73690 40 2PY 0.74889 41 2PZ 0.57229 42 3S 0.50028 43 3PX 0.19598 44 3PY 0.21532 45 3PZ 0.40159 46 4XX 0.00254 47 4YY 0.00764 48 4ZZ -0.02240 49 4XY 0.01112 50 4XZ 0.00595 51 4YZ 0.00404 52 7 C 1S 1.99170 53 2S 0.70366 54 2PX 0.74210 55 2PY 0.73539 56 2PZ 0.57756 57 3S 0.58854 58 3PX 0.28418 59 3PY 0.25989 60 3PZ 0.43693 61 4XX 0.01240 62 4YY 0.00691 63 4ZZ -0.02281 64 4XY 0.00731 65 4XZ 0.00268 66 4YZ 0.00436 67 8 H 1S 0.52936 68 2S 0.32815 69 9 H 1S 0.52850 70 2S 0.32851 71 10 H 1S 0.53301 72 2S 0.33686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771769 0.362338 0.662763 -0.023078 -0.033875 0.436676 2 H 0.362338 0.606073 -0.052227 -0.007757 0.006015 -0.045736 3 C 0.662763 -0.052227 5.035352 0.363244 0.367147 -0.039509 4 H -0.023078 -0.007757 0.363244 0.562589 -0.042027 0.004695 5 H -0.033875 0.006015 0.367147 -0.042027 0.563121 -0.011226 6 C 0.436676 -0.045736 -0.039509 0.004695 -0.011226 4.771769 7 C -0.039509 0.005277 -0.016994 0.000122 0.005619 0.662763 8 H 0.004695 -0.000172 0.000122 0.000002 -0.000117 -0.023078 9 H -0.011226 0.000078 0.005619 -0.000117 0.002276 -0.033875 10 H -0.045736 -0.004016 0.005277 -0.000172 0.000078 0.362338 7 8 9 10 1 C -0.039509 0.004695 -0.011226 -0.045736 2 H 0.005277 -0.000172 0.000078 -0.004016 3 C -0.016994 0.000122 0.005619 0.005277 4 H 0.000122 0.000002 -0.000117 -0.000172 5 H 0.005619 -0.000117 0.002276 0.000078 6 C 0.662763 -0.023078 -0.033875 0.362338 7 C 5.035352 0.363244 0.367147 -0.052227 8 H 0.363244 0.562589 -0.042027 -0.007757 9 H 0.367147 -0.042027 0.563121 0.006015 10 H -0.052227 -0.007757 0.006015 0.606073 Mulliken charges: 1 1 C -0.084817 2 H 0.130127 3 C -0.330794 4 H 0.142497 5 H 0.142988 6 C -0.084817 7 C -0.330794 8 H 0.142497 9 H 0.142988 10 H 0.130127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045309 3 C -0.045309 6 C 0.045309 7 C -0.045309 Electronic spatial extent (au): = 306.8081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1210 Z= 0.0000 Tot= 0.1210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9276 YY= -22.7850 ZZ= -27.4379 XY= 0.0000 XZ= -0.6576 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4559 YY= 1.5985 ZZ= -3.0544 XY= 0.0000 XZ= -0.6576 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6265 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3770 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1366 YYZ= 0.0000 XYZ= -1.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0806 YYYY= -93.0507 ZZZZ= -32.8374 XXXY= 0.0000 XXXZ= -5.2554 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4560 ZZZY= 0.0000 XXYY= -63.4121 XXZZ= -58.5075 YYZZ= -22.0126 XXYZ= 0.0000 YYXZ= -0.2263 ZZXY= 0.0000 N-N= 1.046070263172D+02 E-N=-5.696719895888D+02 KE= 1.543941066258D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192082 15.876667 2 O -10.191766 15.883539 3 O -10.182363 15.879866 4 O -10.182361 15.879737 5 O -0.799203 1.524434 6 O -0.724042 1.584238 7 O -0.615942 1.368277 8 O -0.527659 1.281020 9 O -0.486350 0.956955 10 O -0.433204 1.282051 11 O -0.421005 1.133380 12 O -0.366475 1.189773 13 O -0.346260 1.205459 14 O -0.306498 1.028524 15 O -0.231112 1.123135 16 V -0.022829 1.234872 17 V 0.078165 1.365346 18 V 0.109602 0.948370 19 V 0.126161 0.988135 20 V 0.150562 0.966758 21 V 0.178668 1.099731 22 V 0.191680 1.319647 23 V 0.212362 1.001242 24 V 0.314763 1.255699 25 V 0.339477 1.462395 26 V 0.406289 1.359385 27 V 0.478105 1.539168 28 V 0.536602 1.651656 29 V 0.536619 1.976578 30 V 0.576838 2.129790 31 V 0.588426 2.009168 32 V 0.634578 1.593262 33 V 0.650932 2.241431 34 V 0.676304 2.317889 35 V 0.688054 2.257515 36 V 0.688941 2.324857 37 V 0.839688 2.645937 38 V 0.854486 2.752442 39 V 0.873542 2.768998 40 V 0.893499 2.667644 41 V 0.937358 2.665816 42 V 0.954949 2.531600 43 V 0.962735 2.767057 44 V 0.970435 1.946616 45 V 1.087845 2.266881 46 V 1.161948 2.235802 47 V 1.232268 2.310083 48 V 1.263966 2.378984 49 V 1.506106 2.647685 50 V 1.506824 2.693487 51 V 1.516551 2.634452 52 V 1.655295 2.780130 53 V 1.758935 2.908791 54 V 1.784253 3.089099 55 V 1.902633 3.255040 56 V 1.961723 3.294160 57 V 2.004483 3.357376 58 V 2.105779 3.479668 59 V 2.128015 3.346988 60 V 2.219045 3.623536 61 V 2.256329 3.568933 62 V 2.331304 3.619762 63 V 2.481074 3.938577 64 V 2.519299 3.956656 65 V 2.589755 4.059971 66 V 2.671942 4.572481 67 V 2.847219 4.743567 68 V 3.045593 4.905536 69 V 4.080557 10.127585 70 V 4.136185 10.100733 71 V 4.215221 10.055564 72 V 4.456967 10.020111 Total kinetic energy from orbitals= 1.543941066258D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C4H6|JED15|14-Dec- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-4.1063662808,0.566 883693,-0.0438519126|H,-4.538682608,1.521878682,0.2568847895|C,-4.9235 816796,-0.4812640338,-0.2086120242|H,-5.9885815944,-0.4063022221,-0.00 9296678|H,-4.5582805351,-1.4432246682,-0.559444763|C,-2.6524256479,0.5 669150271,-0.2605529047|C,-1.8351638396,-0.4811943884,-0.0957795304|H, -0.7701676014,-0.4061890075,-0.2950979443|H,-2.20042333,-1.4431667406, 0.2550642606|H,-2.2201527931,1.5219249984,-0.5613042928||Version=EM64W -G09RevD.01|State=1-A|HF=-155.9864855|RMSD=2.349e-009|RMSF=6.340e-005| Dipole=-0.000001,0.047618,-0.0000017|Quadrupole=1.070288,1.188432,-2.2 5872,-0.0000076,-0.5287078,-0.000034|PG=C01 [X(C4H6)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:30:10 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1063662808,0.566883693,-0.0438519126 H,0,-4.538682608,1.521878682,0.2568847895 C,0,-4.9235816796,-0.4812640338,-0.2086120242 H,0,-5.9885815944,-0.4063022221,-0.009296678 H,0,-4.5582805351,-1.4432246682,-0.559444763 C,0,-2.6524256479,0.5669150271,-0.2605529047 C,0,-1.8351638396,-0.4811943884,-0.0957795304 H,0,-0.7701676014,-0.4061890075,-0.2950979443 H,0,-2.20042333,-1.4431667406,0.2550642606 H,0,-2.2201527931,1.5219249984,-0.5613042928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.47 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0861 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3393 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0861 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.5139 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.6398 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.8324 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4506 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8147 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.7302 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.8324 calculate D2E/DX2 analytically ! ! A8 A(1,6,10) 115.6398 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 118.514 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 121.4506 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 121.8147 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.7303 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -2.6016 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.6071 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 178.8142 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -1.9772 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 151.1153 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -27.505 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -30.2645 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 151.1152 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,8) 178.814 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,9) -1.9771 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) -2.6016 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) 176.6073 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 -4.106366 0.566884 -0.043852 2 1 0 -4.538683 1.521879 0.256885 3 6 0 -4.923582 -0.481264 -0.208612 4 1 0 -5.988582 -0.406302 -0.009297 5 1 0 -4.558281 -1.443225 -0.559445 6 6 0 -2.652426 0.566915 -0.260553 7 6 0 -1.835164 -0.481194 -0.095780 8 1 0 -0.770168 -0.406189 -0.295098 9 1 0 -2.200423 -1.443167 0.255064 10 1 0 -2.220153 1.521925 -0.561304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090576 0.000000 3 C 1.339254 2.092227 0.000000 4 H 2.119203 2.427126 1.086080 0.000000 5 H 2.123817 3.075486 1.087151 1.850306 0.000000 6 C 1.470001 2.176617 2.501905 3.484282 2.786087 7 C 2.501904 3.383148 3.090478 4.154993 2.925039 8 H 3.484281 4.268938 4.154993 5.226234 3.936384 9 H 2.786085 3.776103 2.925037 3.936384 2.494577 10 H 2.176617 2.458661 3.383147 4.268938 3.776103 6 7 8 9 10 6 C 0.000000 7 C 1.339254 0.000000 8 H 2.119203 1.086080 0.000000 9 H 2.123816 1.087151 1.850306 0.000000 10 H 1.090576 2.092228 2.427127 3.075486 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728210 0.554467 -0.099677 2 1 0 1.164059 1.509470 -0.395246 3 6 0 1.543427 -0.493661 0.074820 4 1 0 2.610725 -0.418677 -0.111787 5 1 0 1.173991 -1.455628 0.421279 6 6 0 -0.728210 0.554467 0.099677 7 6 0 -1.543427 -0.493661 -0.074820 8 1 0 -2.610725 -0.418678 0.111788 9 1 0 -1.173990 -1.455628 -0.421278 10 1 0 -1.164059 1.509470 0.395247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5036180 5.6017944 4.5291311 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.376117608132 1.047791019147 -0.188362651233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.376117608132 1.047791019147 -0.188362651233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.376117608132 1.047791019147 -0.188362651233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.376117608132 1.047791019147 -0.188362651233 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.199753407142 2.852484594703 -0.746905791719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.199753407142 2.852484594703 -0.746905791719 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.916653770907 -0.932884674589 0.141388851643 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 8 SP 3 bf 19 - 22 2.916653770907 -0.932884674589 0.141388851643 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 9 SP 1 bf 23 - 26 2.916653770907 -0.932884674589 0.141388851643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.916653770907 -0.932884674589 0.141388851643 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.933555652992 -0.791184883968 -0.211246140472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.933555652992 -0.791184883968 -0.211246140472 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.218521125573 -2.750737979751 0.796102753918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.218521125573 -2.750737979751 0.796102753918 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.376118277980 1.047791545150 0.188361737492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.376118277980 1.047791545150 0.188361737492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.376118277980 1.047791545150 0.188361737492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.376118277980 1.047791545150 0.188361737492 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.916653749275 -0.932884665136 -0.141389436035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.916653749275 -0.932884665136 -0.141389436035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.916653749275 -0.932884665136 -0.141389436035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.916653749275 -0.932884665136 -0.141389436035 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.933555054826 -0.791187532858 0.211249544491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.933555054826 -0.791187532858 0.211249544491 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.218518717652 -2.750737803543 -0.796100898029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.218518717652 -2.750737803543 -0.796100898029 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.199752523932 2.852484257984 0.746909520614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.199752523932 2.852484257984 0.746909520614 0.1612777588D+00 0.1000000000D+01 There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted basis functions of A symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6070263172 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 72 RedAO= T EigKep= 3.41D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15-butadiene.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=4386218. 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) = -155.986485479 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=4351639. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.59D-15 3.03D-09 XBig12= 7.12D+01 7.31D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.59D-15 3.03D-09 XBig12= 5.32D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 2.59D-15 3.03D-09 XBig12= 4.45D-02 6.13D-02. 30 vectors produced by pass 3 Test12= 2.59D-15 3.03D-09 XBig12= 5.68D-05 1.59D-03. 30 vectors produced by pass 4 Test12= 2.59D-15 3.03D-09 XBig12= 3.37D-08 3.59D-05. 9 vectors produced by pass 5 Test12= 2.59D-15 3.03D-09 XBig12= 1.81D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 2.59D-15 3.03D-09 XBig12= 9.29D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 162 with 33 vectors. Isotropic polarizability for W= 0.000000 41.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19177 -10.18236 -10.18236 -0.79920 Alpha occ. eigenvalues -- -0.72404 -0.61594 -0.52766 -0.48635 -0.43320 Alpha occ. eigenvalues -- -0.42101 -0.36647 -0.34626 -0.30650 -0.23111 Alpha virt. eigenvalues -- -0.02283 0.07817 0.10960 0.12616 0.15056 Alpha virt. eigenvalues -- 0.17867 0.19168 0.21236 0.31476 0.33948 Alpha virt. eigenvalues -- 0.40629 0.47810 0.53660 0.53662 0.57684 Alpha virt. eigenvalues -- 0.58843 0.63458 0.65093 0.67630 0.68805 Alpha virt. eigenvalues -- 0.68894 0.83969 0.85449 0.87354 0.89350 Alpha virt. eigenvalues -- 0.93736 0.95495 0.96273 0.97043 1.08784 Alpha virt. eigenvalues -- 1.16195 1.23227 1.26397 1.50611 1.50682 Alpha virt. eigenvalues -- 1.51655 1.65530 1.75893 1.78425 1.90263 Alpha virt. eigenvalues -- 1.96172 2.00448 2.10578 2.12802 2.21904 Alpha virt. eigenvalues -- 2.25633 2.33130 2.48107 2.51930 2.58975 Alpha virt. eigenvalues -- 2.67194 2.84722 3.04559 4.08056 4.13619 Alpha virt. eigenvalues -- 4.21522 4.45697 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19208 -10.19177 -10.18236 -10.18236 -0.79920 1 1 C 1S 0.70130 -0.70134 0.03076 -0.03133 -0.13460 2 2S 0.03469 -0.03502 0.00180 -0.00199 0.26114 3 2PX 0.00009 0.00032 0.00018 -0.00016 -0.02566 4 2PY 0.00000 0.00008 -0.00022 0.00028 -0.04160 5 2PZ 0.00001 -0.00008 0.00005 -0.00005 0.01355 6 3S -0.00774 0.01358 -0.00364 0.00354 0.17431 7 3PX -0.00086 -0.00226 -0.00118 0.00087 -0.00647 8 3PY 0.00077 -0.00148 0.00135 -0.00116 0.00327 9 3PZ -0.00030 0.00054 -0.00017 0.00023 -0.00074 10 4XX -0.00687 0.00609 -0.00003 0.00014 0.00567 11 4YY -0.00664 0.00637 -0.00010 0.00010 0.00008 12 4ZZ -0.00686 0.00664 -0.00023 0.00018 -0.01321 13 4XY -0.00007 0.00022 -0.00003 0.00007 -0.00161 14 4XZ 0.00005 0.00007 -0.00002 -0.00001 -0.00222 15 4YZ -0.00009 0.00003 -0.00001 0.00004 -0.00375 16 2 H 1S -0.00030 0.00019 0.00003 -0.00003 0.06474 17 2S 0.00136 -0.00101 0.00011 0.00003 0.00902 18 3 C 1S 0.03003 -0.03137 -0.67973 0.72219 -0.09244 19 2S 0.00100 -0.00127 -0.03376 0.03586 0.17658 20 2PX 0.00022 -0.00010 0.00005 0.00000 -0.05237 21 2PY -0.00021 0.00020 -0.00003 0.00004 0.05340 22 2PZ -0.00001 -0.00007 0.00001 -0.00003 -0.00773 23 3S 0.00317 -0.00338 0.00940 -0.00965 0.12957 24 3PX -0.00137 0.00122 -0.00063 0.00040 -0.00802 25 3PY 0.00100 -0.00059 0.00077 -0.00057 0.00469 26 3PZ 0.00006 0.00010 -0.00012 0.00010 -0.00109 27 4XX -0.00041 0.00044 0.00640 -0.00683 0.00241 28 4YY -0.00044 0.00060 0.00639 -0.00677 0.00247 29 4ZZ -0.00044 0.00035 0.00666 -0.00710 -0.00912 30 4XY 0.00000 -0.00007 0.00010 -0.00013 -0.00469 31 4XZ -0.00002 0.00000 0.00002 -0.00002 -0.00072 32 4YZ 0.00000 -0.00007 0.00008 -0.00010 -0.00344 33 4 H 1S -0.00003 0.00004 0.00023 -0.00024 0.04097 34 2S 0.00036 -0.00003 -0.00142 0.00165 0.00729 35 5 H 1S -0.00014 0.00006 0.00019 -0.00026 0.04594 36 2S -0.00012 0.00037 -0.00142 0.00161 0.00883 37 6 C 1S 0.70119 0.70145 -0.03260 -0.02941 -0.13460 38 2S 0.03468 0.03503 -0.00192 -0.00188 0.26114 39 2PX -0.00009 0.00032 0.00019 0.00015 0.02566 40 2PY 0.00000 -0.00008 0.00023 0.00027 -0.04160 41 2PZ -0.00001 -0.00008 0.00005 0.00004 -0.01355 42 3S -0.00774 -0.01359 0.00384 0.00331 0.17431 43 3PX 0.00086 -0.00226 -0.00123 -0.00079 0.00647 44 3PY 0.00077 0.00148 -0.00141 -0.00107 0.00327 45 3PZ 0.00030 0.00054 -0.00018 -0.00022 0.00074 46 4XX -0.00687 -0.00609 0.00003 0.00014 0.00567 47 4YY -0.00664 -0.00637 0.00011 0.00010 0.00008 48 4ZZ -0.00686 -0.00664 0.00024 0.00016 -0.01321 49 4XY 0.00007 0.00022 -0.00004 -0.00006 0.00161 50 4XZ 0.00005 -0.00007 0.00002 -0.00001 -0.00222 51 4YZ 0.00009 0.00003 -0.00001 -0.00004 0.00375 52 7 C 1S 0.03002 0.03137 0.72214 0.67978 -0.09244 53 2S 0.00100 0.00127 0.03587 0.03375 0.17658 54 2PX -0.00022 -0.00010 0.00005 -0.00001 0.05237 55 2PY -0.00021 -0.00020 0.00003 0.00003 0.05340 56 2PZ 0.00001 -0.00007 0.00002 0.00003 0.00773 57 3S 0.00317 0.00338 -0.00997 -0.00907 0.12957 58 3PX 0.00137 0.00122 -0.00065 -0.00036 0.00802 59 3PY 0.00100 0.00059 -0.00080 -0.00052 0.00469 60 3PZ -0.00006 0.00010 -0.00013 -0.00010 0.00109 61 4XX -0.00041 -0.00044 -0.00680 -0.00643 0.00241 62 4YY -0.00044 -0.00060 -0.00678 -0.00637 0.00247 63 4ZZ -0.00044 -0.00035 -0.00707 -0.00668 -0.00912 64 4XY 0.00000 -0.00007 0.00011 0.00012 0.00469 65 4XZ -0.00002 0.00000 -0.00002 -0.00002 -0.00072 66 4YZ 0.00000 -0.00007 0.00009 0.00009 0.00344 67 8 H 1S -0.00003 -0.00004 -0.00024 -0.00022 0.04097 68 2S 0.00036 0.00003 0.00152 0.00156 0.00729 69 9 H 1S -0.00014 -0.00006 -0.00021 -0.00024 0.04594 70 2S -0.00012 -0.00037 0.00152 0.00152 0.00883 71 10 H 1S -0.00030 -0.00019 -0.00004 -0.00003 0.06474 72 2S 0.00136 0.00101 -0.00010 0.00003 0.00902 6 7 8 9 10 O O O O O Eigenvalues -- -0.72404 -0.61594 -0.52766 -0.48635 -0.43320 1 1 C 1S -0.09011 0.07474 -0.08790 0.00646 -0.01251 2 2S 0.18067 -0.15295 0.18284 -0.01606 0.02475 3 2PX 0.11294 0.13831 0.09995 0.18064 0.20772 4 2PY -0.06107 -0.13034 0.07830 0.18525 -0.20925 5 2PZ 0.00609 0.00558 -0.04615 -0.05111 0.00569 6 3S 0.11634 -0.12956 0.16043 -0.00595 0.01449 7 3PX 0.02920 0.03430 0.02542 0.05610 0.06784 8 3PY 0.01539 -0.04559 0.05435 0.06046 -0.07492 9 3PZ -0.00376 0.00423 -0.02041 -0.01253 -0.00188 10 4XX -0.00773 -0.00429 -0.00943 0.00007 -0.00154 11 4YY 0.00525 0.00341 0.00369 0.00496 -0.00265 12 4ZZ -0.00735 0.00580 -0.00616 0.00067 -0.00163 13 4XY -0.00582 -0.00567 0.00821 -0.00149 -0.00237 14 4XZ 0.00079 0.00437 -0.00053 -0.00138 0.00262 15 4YZ -0.00349 0.00158 -0.00385 -0.00126 0.00075 16 2 H 1S 0.05556 -0.08519 0.13998 0.12762 -0.05061 17 2S 0.00583 -0.03269 0.06989 0.09495 -0.04450 18 3 C 1S -0.12947 -0.10661 0.06161 -0.01039 -0.00185 19 2S 0.25095 0.21199 -0.12605 0.02272 0.00580 20 2PX -0.02755 0.04513 -0.07538 0.20630 -0.10529 21 2PY 0.05699 -0.05546 0.18016 0.08178 0.27464 22 2PZ -0.01066 0.00608 -0.04494 -0.04484 -0.07079 23 3S 0.21326 0.18555 -0.12118 0.02479 -0.02369 24 3PX -0.00402 0.02152 -0.03645 0.08363 -0.02776 25 3PY 0.00121 -0.02444 0.06651 0.03298 0.09527 26 3PZ 0.00015 0.00163 -0.01715 -0.01650 -0.02409 27 4XX 0.00171 0.00281 -0.00528 0.00278 -0.00326 28 4YY 0.00310 -0.00083 0.00232 -0.00146 -0.00445 29 4ZZ -0.01166 -0.00843 0.00397 -0.00052 -0.00100 30 4XY -0.00278 0.00630 -0.00959 0.00165 -0.01061 31 4XZ -0.00199 -0.00370 0.00519 -0.00201 0.00393 32 4YZ -0.00505 -0.00424 0.00241 0.00066 0.00260 33 4 H 1S 0.07910 0.10128 -0.08600 0.12537 -0.04533 34 2S 0.02026 0.04039 -0.04390 0.07947 -0.03874 35 5 H 1S 0.06920 0.10171 -0.12886 -0.07413 -0.14140 36 2S 0.00922 0.04503 -0.06901 -0.05058 -0.11398 37 6 C 1S 0.09011 0.07474 0.08790 0.00646 -0.01251 38 2S -0.18067 -0.15295 -0.18284 -0.01606 0.02475 39 2PX 0.11294 -0.13831 0.09995 -0.18064 -0.20772 40 2PY 0.06107 -0.13034 -0.07830 0.18525 -0.20925 41 2PZ 0.00609 -0.00558 -0.04615 0.05111 -0.00569 42 3S -0.11634 -0.12956 -0.16043 -0.00595 0.01449 43 3PX 0.02920 -0.03430 0.02542 -0.05610 -0.06784 44 3PY -0.01539 -0.04559 -0.05435 0.06046 -0.07492 45 3PZ -0.00376 -0.00423 -0.02041 0.01253 0.00188 46 4XX 0.00773 -0.00429 0.00943 0.00007 -0.00154 47 4YY -0.00525 0.00341 -0.00369 0.00496 -0.00265 48 4ZZ 0.00735 0.00580 0.00616 0.00067 -0.00163 49 4XY -0.00582 0.00567 0.00821 0.00149 0.00237 50 4XZ -0.00079 0.00437 0.00053 -0.00138 0.00262 51 4YZ -0.00349 -0.00158 -0.00385 0.00126 -0.00075 52 7 C 1S 0.12947 -0.10661 -0.06161 -0.01039 -0.00185 53 2S -0.25095 0.21199 0.12605 0.02272 0.00580 54 2PX -0.02755 -0.04513 -0.07538 -0.20630 0.10530 55 2PY -0.05699 -0.05546 -0.18016 0.08178 0.27464 56 2PZ -0.01066 -0.00608 -0.04494 0.04484 0.07079 57 3S -0.21326 0.18555 0.12118 0.02479 -0.02369 58 3PX -0.00402 -0.02152 -0.03645 -0.08363 0.02776 59 3PY -0.00121 -0.02444 -0.06651 0.03298 0.09527 60 3PZ 0.00015 -0.00163 -0.01715 0.01650 0.02409 61 4XX -0.00171 0.00281 0.00528 0.00278 -0.00326 62 4YY -0.00310 -0.00083 -0.00232 -0.00146 -0.00445 63 4ZZ 0.01166 -0.00843 -0.00397 -0.00052 -0.00100 64 4XY -0.00278 -0.00630 -0.00959 -0.00165 0.01061 65 4XZ 0.00199 -0.00370 -0.00519 -0.00201 0.00393 66 4YZ -0.00505 0.00424 0.00241 -0.00066 -0.00260 67 8 H 1S -0.07910 0.10128 0.08600 0.12538 -0.04533 68 2S -0.02026 0.04039 0.04390 0.07947 -0.03874 69 9 H 1S -0.06920 0.10171 0.12886 -0.07413 -0.14140 70 2S -0.00922 0.04503 0.06901 -0.05058 -0.11398 71 10 H 1S -0.05556 -0.08519 -0.13998 0.12762 -0.05061 72 2S -0.00583 -0.03269 -0.06989 0.09495 -0.04450 11 12 13 14 15 O O O O O Eigenvalues -- -0.42101 -0.36647 -0.34626 -0.30650 -0.23111 1 1 C 1S 0.02258 0.01295 0.01632 0.00090 -0.00111 2 2S -0.05183 -0.02117 -0.04005 -0.00199 0.00062 3 2PX -0.01653 0.03576 0.28607 0.03664 0.02699 4 2PY 0.16514 -0.21509 0.09180 0.14209 0.03867 5 2PZ -0.09660 0.11171 -0.04748 0.28106 0.24219 6 3S -0.03617 -0.09708 -0.07694 -0.01205 0.02090 7 3PX 0.02406 0.02134 0.09441 0.04056 0.02189 8 3PY 0.00681 -0.03865 0.03862 0.06471 0.02971 9 3PZ -0.03936 0.04545 -0.01392 0.18182 0.17294 10 4XX 0.01063 0.00708 -0.01438 -0.00063 0.00403 11 4YY -0.00186 -0.01255 0.01819 -0.00157 -0.00654 12 4ZZ -0.00027 0.00132 0.00154 0.00412 0.00101 13 4XY 0.00866 -0.01707 0.00413 0.00885 -0.00270 14 4XZ -0.00005 -0.00060 0.00122 -0.00441 0.01733 15 4YZ 0.00112 0.00679 -0.00514 -0.00789 -0.00811 16 2 H 1S 0.07680 -0.16601 0.13691 0.05363 -0.02595 17 2S 0.08177 -0.16901 0.15042 0.05998 -0.03617 18 3 C 1S 0.00902 -0.01521 -0.00409 0.01264 -0.00705 19 2S -0.01837 0.03103 0.00816 -0.02694 0.01675 20 2PX 0.30557 0.04708 -0.19796 0.08190 0.02981 21 2PY -0.00344 0.25718 -0.06008 0.02855 0.10027 22 2PZ -0.07165 -0.05861 0.05591 0.22063 0.31619 23 3S -0.05801 0.06405 0.01577 -0.05853 0.02538 24 3PX 0.11805 0.00106 -0.07631 0.03270 0.04501 25 3PY -0.00811 0.11088 -0.00696 0.03198 0.06031 26 3PZ -0.02854 -0.02321 0.01446 0.14607 0.24579 27 4XX 0.01265 0.00912 -0.02023 0.00028 -0.00243 28 4YY -0.00776 -0.01364 0.01654 0.00503 0.00372 29 4ZZ 0.00058 -0.00292 0.00084 -0.00174 -0.00278 30 4XY 0.00429 -0.00898 0.00518 0.00036 -0.00082 31 4XZ -0.00195 -0.00018 0.00216 -0.00846 -0.00508 32 4YZ 0.00116 0.00719 -0.00554 0.00802 0.00784 33 4 H 1S 0.18483 0.07095 -0.15535 0.01947 -0.00629 34 2S 0.15644 0.06699 -0.15970 0.03366 -0.02069 35 5 H 1S -0.07817 -0.16445 0.11990 0.00296 0.00188 36 2S -0.05214 -0.15304 0.13819 0.02579 -0.02552 37 6 C 1S -0.02258 -0.01295 0.01632 -0.00090 -0.00111 38 2S 0.05183 0.02117 -0.04005 0.00199 0.00062 39 2PX -0.01653 0.03576 -0.28607 0.03664 -0.02699 40 2PY -0.16514 0.21509 0.09180 -0.14209 0.03867 41 2PZ -0.09660 0.11171 0.04748 0.28106 -0.24219 42 3S 0.03617 0.09708 -0.07694 0.01205 0.02090 43 3PX 0.02406 0.02134 -0.09441 0.04056 -0.02189 44 3PY -0.00681 0.03865 0.03862 -0.06471 0.02971 45 3PZ -0.03936 0.04545 0.01392 0.18182 -0.17294 46 4XX -0.01063 -0.00708 -0.01438 0.00063 0.00403 47 4YY 0.00186 0.01255 0.01819 0.00157 -0.00654 48 4ZZ 0.00027 -0.00132 0.00154 -0.00412 0.00101 49 4XY 0.00866 -0.01707 -0.00413 0.00885 0.00270 50 4XZ 0.00005 0.00060 0.00122 0.00441 0.01733 51 4YZ 0.00112 0.00679 0.00514 -0.00789 0.00811 52 7 C 1S -0.00902 0.01521 -0.00409 -0.01264 -0.00705 53 2S 0.01837 -0.03103 0.00816 0.02694 0.01675 54 2PX 0.30557 0.04708 0.19796 0.08190 -0.02981 55 2PY 0.00344 -0.25718 -0.06008 -0.02855 0.10027 56 2PZ -0.07165 -0.05861 -0.05591 0.22063 -0.31619 57 3S 0.05801 -0.06405 0.01577 0.05853 0.02538 58 3PX 0.11805 0.00106 0.07631 0.03270 -0.04501 59 3PY 0.00811 -0.11088 -0.00696 -0.03198 0.06031 60 3PZ -0.02854 -0.02321 -0.01446 0.14607 -0.24579 61 4XX -0.01265 -0.00912 -0.02023 -0.00028 -0.00243 62 4YY 0.00776 0.01364 0.01654 -0.00503 0.00372 63 4ZZ -0.00058 0.00292 0.00084 0.00174 -0.00278 64 4XY 0.00429 -0.00898 -0.00518 0.00036 0.00082 65 4XZ 0.00195 0.00018 0.00216 0.00846 -0.00508 66 4YZ 0.00116 0.00719 0.00554 0.00802 -0.00784 67 8 H 1S -0.18483 -0.07095 -0.15535 -0.01947 -0.00629 68 2S -0.15644 -0.06699 -0.15970 -0.03366 -0.02069 69 9 H 1S 0.07817 0.16445 0.11990 -0.00297 0.00188 70 2S 0.05214 0.15304 0.13819 -0.02579 -0.02552 71 10 H 1S -0.07680 0.16601 0.13690 -0.05363 -0.02595 72 2S -0.08177 0.16901 0.15042 -0.05998 -0.03617 16 17 18 19 20 V V V V V Eigenvalues -- -0.02283 0.07817 0.10960 0.12616 0.15056 1 1 C 1S 0.00156 -0.00844 0.04734 0.03187 -0.02337 2 2S 0.00404 0.02589 -0.07235 -0.04409 0.01109 3 2PX -0.02342 0.06200 -0.05347 -0.04205 0.08157 4 2PY -0.06960 0.13275 -0.13909 -0.05675 0.15077 5 2PZ -0.24430 0.33254 0.16841 0.00658 -0.03118 6 3S -0.04662 0.06382 -0.82957 -0.42176 0.62856 7 3PX -0.09546 0.05632 -0.19622 -0.14304 -0.06808 8 3PY -0.04510 0.27263 -0.28200 -0.05633 0.47438 9 3PZ -0.30284 0.51081 0.35286 0.03104 -0.02902 10 4XX 0.00776 0.00459 -0.00350 -0.00839 0.01009 11 4YY -0.00709 0.00536 0.01222 0.01256 -0.00934 12 4ZZ 0.00132 -0.00897 -0.00015 0.00260 -0.00471 13 4XY -0.00487 -0.01374 0.01434 -0.00105 0.00387 14 4XZ 0.02129 0.01059 0.00579 0.00081 0.00101 15 4YZ -0.01429 0.01244 0.00170 -0.00082 0.00574 16 2 H 1S -0.02813 -0.04792 0.04937 0.04098 -0.02509 17 2S -0.04699 -0.30194 0.98554 0.47815 -0.78758 18 3 C 1S -0.00529 -0.02282 0.04020 -0.08255 -0.05170 19 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0.10057 -0.04711 -0.12381 61 62 63 64 65 V V V V V Eigenvalues -- 2.25633 2.33130 2.48107 2.51930 2.58975 1 1 C 1S 0.01791 -0.00013 0.01179 -0.09079 0.00070 2 2S 0.38486 0.15369 0.00939 -0.26760 0.06244 3 2PX -0.10197 0.11403 -0.26210 -0.12097 -0.24875 4 2PY -0.14353 -0.15726 0.21649 -0.09835 0.06150 5 2PZ 0.02119 0.11306 0.01008 0.01580 0.02900 6 3S -0.84009 0.26663 -0.69206 3.26218 0.05514 7 3PX -0.14722 0.11961 -0.05180 -0.86867 0.26070 8 3PY 0.29191 0.00167 0.43950 -0.90511 0.05035 9 3PZ -0.24446 0.16298 -0.02880 0.27540 -0.03382 10 4XX -0.15170 0.09736 -0.05995 0.40953 -0.44428 11 4YY -0.02563 -0.20294 -0.19635 0.24731 0.38520 12 4ZZ 0.21620 0.18242 0.16754 -0.70819 0.09252 13 4XY -0.06532 0.06089 0.27492 0.22376 0.17762 14 4XZ 0.27924 0.28051 0.46322 -0.19071 -0.31923 15 4YZ 0.33599 -0.41274 -0.31655 -0.24509 -0.05795 16 2 H 1S 0.22002 -0.01824 -0.06062 -0.35898 -0.24117 17 2S -0.07256 -0.00169 -0.10403 0.30501 0.05057 18 3 C 1S -0.02665 0.02021 -0.02959 0.03984 -0.00227 19 2S 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66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00682 -0.00116 -0.00071 0.00009 0.00045 68 2S 0.00569 -0.00332 -0.00077 0.00001 0.00007 69 9 H 1S -0.00109 0.00426 -0.00058 0.00163 0.00015 70 2S -0.00292 0.00434 -0.00012 0.00033 0.00002 71 10 H 1S -0.00002 0.00018 0.00000 -0.00001 0.00000 72 2S -0.00054 0.00125 0.00017 -0.00009 0.00000 66 67 68 69 70 66 4YZ 0.00056 67 8 H 1S -0.00001 0.21422 68 2S 0.00000 0.10631 0.13574 69 9 H 1S 0.00118 -0.00052 -0.00827 0.21377 70 2S 0.00021 -0.00818 -0.02506 0.10562 0.13812 71 10 H 1S 0.00002 -0.00002 -0.00121 0.00000 0.00047 72 2S 0.00008 -0.00112 -0.00540 0.00043 0.00511 71 72 71 10 H 1S 0.21746 72 2S 0.11445 0.15970 Gross orbital populations: 1 1 1 C 1S 1.99181 2 2S 0.71287 3 2PX 0.73690 4 2PY 0.74889 5 2PZ 0.57229 6 3S 0.50028 7 3PX 0.19598 8 3PY 0.21532 9 3PZ 0.40159 10 4XX 0.00254 11 4YY 0.00764 12 4ZZ -0.02240 13 4XY 0.01112 14 4XZ 0.00595 15 4YZ 0.00404 16 2 H 1S 0.53301 17 2S 0.33686 18 3 C 1S 1.99170 19 2S 0.70366 20 2PX 0.74210 21 2PY 0.73539 22 2PZ 0.57756 23 3S 0.58854 24 3PX 0.28418 25 3PY 0.25989 26 3PZ 0.43693 27 4XX 0.01240 28 4YY 0.00691 29 4ZZ -0.02281 30 4XY 0.00731 31 4XZ 0.00268 32 4YZ 0.00436 33 4 H 1S 0.52936 34 2S 0.32815 35 5 H 1S 0.52850 36 2S 0.32851 37 6 C 1S 1.99181 38 2S 0.71287 39 2PX 0.73690 40 2PY 0.74889 41 2PZ 0.57229 42 3S 0.50028 43 3PX 0.19598 44 3PY 0.21532 45 3PZ 0.40159 46 4XX 0.00254 47 4YY 0.00764 48 4ZZ -0.02240 49 4XY 0.01112 50 4XZ 0.00595 51 4YZ 0.00404 52 7 C 1S 1.99170 53 2S 0.70366 54 2PX 0.74210 55 2PY 0.73539 56 2PZ 0.57756 57 3S 0.58854 58 3PX 0.28418 59 3PY 0.25989 60 3PZ 0.43693 61 4XX 0.01240 62 4YY 0.00691 63 4ZZ -0.02281 64 4XY 0.00731 65 4XZ 0.00268 66 4YZ 0.00436 67 8 H 1S 0.52936 68 2S 0.32815 69 9 H 1S 0.52850 70 2S 0.32851 71 10 H 1S 0.53301 72 2S 0.33686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771769 0.362338 0.662763 -0.023078 -0.033875 0.436676 2 H 0.362338 0.606073 -0.052227 -0.007757 0.006015 -0.045736 3 C 0.662763 -0.052227 5.035352 0.363244 0.367147 -0.039509 4 H -0.023078 -0.007757 0.363244 0.562589 -0.042027 0.004695 5 H -0.033875 0.006015 0.367147 -0.042027 0.563121 -0.011226 6 C 0.436676 -0.045736 -0.039509 0.004695 -0.011226 4.771769 7 C -0.039509 0.005277 -0.016994 0.000122 0.005619 0.662763 8 H 0.004695 -0.000172 0.000122 0.000002 -0.000117 -0.023078 9 H -0.011226 0.000078 0.005619 -0.000117 0.002276 -0.033875 10 H -0.045736 -0.004016 0.005277 -0.000172 0.000078 0.362338 7 8 9 10 1 C -0.039509 0.004695 -0.011226 -0.045736 2 H 0.005277 -0.000172 0.000078 -0.004016 3 C -0.016994 0.000122 0.005619 0.005277 4 H 0.000122 0.000002 -0.000117 -0.000172 5 H 0.005619 -0.000117 0.002276 0.000078 6 C 0.662763 -0.023078 -0.033875 0.362338 7 C 5.035352 0.363244 0.367147 -0.052227 8 H 0.363244 0.562589 -0.042027 -0.007757 9 H 0.367147 -0.042027 0.563121 0.006015 10 H -0.052227 -0.007757 0.006015 0.606073 Mulliken charges: 1 1 C -0.084818 2 H 0.130127 3 C -0.330794 4 H 0.142497 5 H 0.142988 6 C -0.084817 7 C -0.330794 8 H 0.142497 9 H 0.142988 10 H 0.130127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045309 3 C -0.045309 6 C 0.045310 7 C -0.045310 APT charges: 1 1 C 0.057867 2 H -0.004993 3 C -0.106351 4 H 0.025436 5 H 0.028041 6 C 0.057868 7 C -0.106352 8 H 0.025436 9 H 0.028041 10 H -0.004993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052874 3 C -0.052874 6 C 0.052875 7 C -0.052875 Electronic spatial extent (au): = 306.8081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1210 Z= 0.0000 Tot= 0.1210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9276 YY= -22.7850 ZZ= -27.4379 XY= 0.0000 XZ= -0.6576 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4559 YY= 1.5985 ZZ= -3.0544 XY= 0.0000 XZ= -0.6576 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6265 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3770 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1366 YYZ= 0.0000 XYZ= -1.5568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.0806 YYYY= -93.0507 ZZZZ= -32.8374 XXXY= 0.0000 XXXZ= -5.2554 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.4560 ZZZY= 0.0000 XXYY= -63.4121 XXZZ= -58.5075 YYZZ= -22.0126 XXYZ= 0.0000 YYXZ= -0.2263 ZZXY= 0.0000 N-N= 1.046070263172D+02 E-N=-5.696719897337D+02 KE= 1.543941066717D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.192082 15.876667 2 O -10.191766 15.883539 3 O -10.182363 15.879866 4 O -10.182361 15.879737 5 O -0.799203 1.524434 6 O -0.724042 1.584238 7 O -0.615942 1.368277 8 O -0.527659 1.281020 9 O -0.486350 0.956955 10 O -0.433204 1.282051 11 O -0.421005 1.133380 12 O -0.366475 1.189773 13 O -0.346260 1.205459 14 O -0.306498 1.028524 15 O -0.231112 1.123135 16 V -0.022829 1.234872 17 V 0.078165 1.365346 18 V 0.109602 0.948370 19 V 0.126161 0.988135 20 V 0.150562 0.966758 21 V 0.178668 1.099731 22 V 0.191680 1.319647 23 V 0.212362 1.001242 24 V 0.314763 1.255699 25 V 0.339477 1.462395 26 V 0.406289 1.359385 27 V 0.478105 1.539168 28 V 0.536602 1.651657 29 V 0.536619 1.976578 30 V 0.576838 2.129790 31 V 0.588426 2.009168 32 V 0.634578 1.593262 33 V 0.650932 2.241431 34 V 0.676304 2.317889 35 V 0.688054 2.257515 36 V 0.688941 2.324857 37 V 0.839688 2.645937 38 V 0.854486 2.752442 39 V 0.873542 2.768998 40 V 0.893499 2.667644 41 V 0.937358 2.665816 42 V 0.954949 2.531600 43 V 0.962735 2.767057 44 V 0.970435 1.946616 45 V 1.087845 2.266881 46 V 1.161948 2.235802 47 V 1.232268 2.310083 48 V 1.263966 2.378984 49 V 1.506106 2.647685 50 V 1.506824 2.693487 51 V 1.516551 2.634452 52 V 1.655295 2.780130 53 V 1.758935 2.908791 54 V 1.784253 3.089099 55 V 1.902633 3.255040 56 V 1.961723 3.294160 57 V 2.004483 3.357376 58 V 2.105779 3.479668 59 V 2.128015 3.346988 60 V 2.219045 3.623536 61 V 2.256329 3.568933 62 V 2.331304 3.619762 63 V 2.481074 3.938577 64 V 2.519299 3.956656 65 V 2.589755 4.059971 66 V 2.671942 4.572481 67 V 2.847219 4.743567 68 V 3.045593 4.905536 69 V 4.080557 10.127585 70 V 4.136185 10.100733 71 V 4.215221 10.055564 72 V 4.456967 10.020111 Total kinetic energy from orbitals= 1.543941066717D+02 Exact polarizability: 60.689 0.000 44.673 -0.709 0.000 17.989 Approx polarizability: 87.313 0.000 70.231 0.975 0.000 24.979 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 --- -4.8000 -3.6219 -0.0013 -0.0010 -0.0008 9.5239 Low frequencies --- 155.3536 275.4276 478.6651 Diagonal vibrational polarizability: 0.8527664 0.6537485 3.8052090 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 -- 155.3533 275.4275 478.6651 Red. masses -- 1.5213 2.5167 1.3414 Frc consts -- 0.0216 0.1125 0.1811 IR Inten -- 0.1299 0.0016 10.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.12 0.01 -0.10 0.02 0.05 0.06 -0.08 2 1 0.08 0.10 0.47 -0.11 -0.03 0.07 0.09 0.15 0.28 3 6 -0.01 -0.03 -0.08 0.23 0.07 0.01 -0.04 0.02 0.04 4 1 0.02 0.04 0.11 0.22 0.37 0.05 0.04 -0.03 0.48 5 1 -0.05 -0.15 -0.45 0.47 -0.05 -0.07 -0.25 -0.01 -0.27 6 6 -0.02 0.03 -0.12 -0.01 -0.10 -0.02 0.05 -0.06 -0.08 7 6 0.01 -0.03 0.08 -0.23 0.07 -0.01 -0.04 -0.02 0.04 8 1 -0.02 0.04 -0.11 -0.22 0.37 -0.05 0.04 0.03 0.48 9 1 0.05 -0.15 0.45 -0.47 -0.05 0.07 -0.25 0.01 -0.27 10 1 -0.08 0.10 -0.47 0.11 -0.03 -0.07 0.09 -0.15 0.28 4 5 6 A A A Frequencies -- 613.5885 757.2296 892.4438 Red. masses -- 1.7477 1.6650 2.0687 Frc consts -- 0.3877 0.5625 0.9708 IR Inten -- 5.1737 2.7700 0.4145 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.04 0.03 0.03 0.16 0.16 0.06 -0.03 2 1 -0.05 0.12 -0.19 0.06 -0.07 -0.11 0.11 0.06 -0.09 3 6 -0.05 0.04 -0.02 0.02 -0.02 0.00 0.14 -0.03 0.00 4 1 -0.07 -0.37 -0.27 -0.07 -0.10 -0.58 0.19 -0.53 0.09 5 1 -0.33 0.22 0.20 0.14 0.04 0.28 -0.29 0.10 -0.09 6 6 0.09 -0.14 0.04 -0.03 0.03 -0.16 -0.16 0.06 0.03 7 6 -0.05 -0.04 -0.02 -0.02 -0.02 0.00 -0.14 -0.03 0.00 8 1 -0.07 0.37 -0.27 0.07 -0.10 0.58 -0.19 -0.53 -0.09 9 1 -0.33 -0.22 0.20 -0.14 0.04 -0.28 0.29 0.10 0.09 10 1 -0.05 -0.12 -0.19 -0.06 -0.07 0.11 -0.11 0.06 0.09 7 8 9 A A A Frequencies -- 933.9862 934.8693 1025.6357 Red. masses -- 1.3991 1.3600 1.1109 Frc consts -- 0.7191 0.7003 0.6885 IR Inten -- 3.8343 69.8948 1.1407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.01 -0.01 -0.04 -0.03 -0.02 -0.05 2 1 0.01 0.00 -0.03 0.01 0.01 0.04 -0.04 0.17 0.55 3 6 0.00 -0.04 -0.12 0.02 0.03 0.11 0.02 0.01 0.00 4 1 0.09 0.09 0.45 -0.08 -0.12 -0.48 0.00 -0.15 -0.18 5 1 0.06 0.16 0.48 -0.06 -0.14 -0.46 -0.05 0.14 0.29 6 6 -0.02 0.02 -0.05 -0.01 0.01 -0.04 0.03 -0.02 0.05 7 6 0.00 -0.04 0.12 0.02 -0.03 0.11 -0.02 0.01 0.00 8 1 -0.09 0.09 -0.45 -0.08 0.12 -0.48 0.00 -0.15 0.18 9 1 -0.06 0.16 -0.48 -0.06 0.14 -0.46 0.05 0.14 -0.29 10 1 -0.01 0.00 0.03 0.01 -0.01 0.04 0.04 0.17 -0.55 10 11 12 A A A Frequencies -- 1037.1933 1076.3852 1114.9846 Red. masses -- 1.0857 1.4681 1.5902 Frc consts -- 0.6881 1.0021 1.1647 IR Inten -- 25.2012 0.0195 6.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.08 0.06 -0.08 0.08 0.07 0.00 2 1 -0.11 -0.12 -0.53 0.51 -0.06 0.14 0.29 -0.05 -0.08 3 6 0.01 0.00 0.00 -0.02 -0.06 0.02 -0.12 -0.01 0.02 4 1 0.04 0.04 0.23 -0.05 0.22 -0.06 -0.17 0.46 -0.12 5 1 -0.07 -0.09 -0.34 0.33 -0.17 0.08 0.30 -0.17 0.00 6 6 0.01 -0.01 0.06 -0.08 0.06 0.08 0.08 -0.07 0.00 7 6 0.01 0.00 0.00 0.02 -0.06 -0.02 -0.12 0.01 0.02 8 1 0.04 -0.04 0.23 0.05 0.22 0.06 -0.17 -0.46 -0.12 9 1 -0.07 0.09 -0.34 -0.33 -0.17 -0.08 0.30 0.17 0.00 10 1 -0.11 0.12 -0.53 -0.51 -0.06 -0.14 0.29 0.05 -0.08 13 14 15 A A A Frequencies -- 1323.9559 1358.4769 1457.8861 Red. masses -- 1.2776 1.2936 1.1604 Frc consts -- 1.3194 1.4066 1.4531 IR Inten -- 0.3573 0.1245 1.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 0.03 0.07 -0.02 -0.05 0.06 0.00 2 1 0.52 -0.32 0.00 -0.51 0.33 -0.02 0.26 -0.09 -0.02 3 6 0.00 0.09 -0.02 -0.01 -0.08 0.02 -0.01 0.03 -0.01 4 1 -0.01 0.05 -0.02 0.00 -0.04 0.01 0.06 -0.46 0.12 5 1 -0.27 0.20 -0.02 0.29 -0.20 0.01 0.40 -0.15 -0.02 6 6 -0.02 0.06 0.03 -0.03 0.07 0.02 -0.05 -0.06 0.00 7 6 0.00 -0.09 -0.02 0.01 -0.08 -0.02 -0.01 -0.03 -0.01 8 1 -0.01 -0.05 -0.02 0.00 -0.04 -0.01 0.06 0.46 0.12 9 1 -0.27 -0.20 -0.02 -0.29 -0.20 -0.01 0.40 0.15 -0.02 10 1 0.52 0.32 0.00 0.51 0.33 0.02 0.26 0.09 -0.02 16 17 18 A A A Frequencies -- 1485.7569 1695.4759 1719.8716 Red. masses -- 1.2732 4.7509 3.6998 Frc consts -- 1.6559 8.0466 6.4479 IR Inten -- 6.4993 1.6711 2.0596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.00 -0.26 0.17 -0.02 0.16 -0.20 0.02 2 1 0.16 -0.10 -0.01 0.18 -0.02 -0.07 -0.38 0.03 0.06 3 6 0.00 0.04 -0.01 0.18 -0.20 0.03 -0.15 0.18 -0.03 4 1 0.07 -0.51 0.14 0.15 0.29 -0.07 -0.12 -0.29 0.12 5 1 0.39 -0.14 -0.03 -0.43 0.00 0.01 0.34 0.01 -0.06 6 6 0.10 0.03 0.00 0.26 0.17 0.02 0.16 0.20 0.02 7 6 0.00 0.04 0.01 -0.18 -0.20 -0.03 -0.15 -0.18 -0.03 8 1 -0.07 -0.51 -0.14 -0.15 0.29 0.07 -0.12 0.29 0.12 9 1 -0.39 -0.14 0.03 0.43 0.00 -0.01 0.34 -0.01 -0.06 10 1 -0.16 -0.10 0.01 -0.18 -0.02 0.07 -0.38 -0.03 0.06 19 20 21 A A A Frequencies -- 3140.8714 3153.8675 3165.3777 Red. masses -- 1.0844 1.0798 1.0625 Frc consts -- 6.3028 6.3283 6.2722 IR Inten -- 12.7146 35.7921 6.5074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.02 -0.05 0.01 0.00 -0.01 0.00 2 1 0.28 0.61 -0.19 0.26 0.56 -0.17 0.03 0.08 -0.02 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 -0.01 4 1 -0.11 -0.01 0.02 -0.23 -0.02 0.04 0.44 0.04 -0.08 5 1 0.01 0.02 -0.01 0.06 0.15 -0.06 -0.19 -0.47 0.17 6 6 -0.02 0.05 0.02 0.02 -0.05 -0.01 0.00 0.01 0.00 7 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 8 1 -0.11 0.01 0.02 0.23 -0.02 -0.04 0.44 -0.04 -0.08 9 1 0.01 -0.02 -0.01 -0.06 0.15 0.06 -0.19 0.47 0.17 10 1 0.28 -0.61 -0.19 -0.26 0.56 0.17 0.03 -0.08 -0.02 22 23 24 A A A Frequencies -- 3169.4247 3245.8031 3248.0920 Red. masses -- 1.0690 1.1162 1.1166 Frc consts -- 6.3270 6.9287 6.9405 IR Inten -- 0.2524 23.0174 8.7093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 -0.11 -0.24 0.07 0.03 0.06 -0.02 0.03 0.06 -0.02 3 6 0.02 -0.04 0.01 -0.06 -0.04 0.02 -0.06 -0.04 0.02 4 1 -0.40 -0.04 0.07 0.53 0.03 -0.09 0.52 0.03 -0.09 5 1 0.18 0.44 -0.16 0.15 0.40 -0.14 0.15 0.41 -0.15 6 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.02 -0.04 -0.01 -0.06 0.04 0.02 0.06 -0.04 -0.02 8 1 0.40 -0.04 -0.07 0.53 -0.03 -0.09 -0.52 0.03 0.09 9 1 -0.18 0.44 0.16 0.15 -0.40 -0.14 -0.15 0.41 0.15 10 1 0.11 -0.24 -0.07 0.03 -0.06 -0.02 -0.03 0.06 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.92733 322.17198 398.47405 X 0.99998 0.00000 -0.00580 Y 0.00000 1.00000 0.00000 Z 0.00580 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03201 0.26884 0.21736 Rotational constants (GHZ): 21.50362 5.60179 4.52913 Zero-point vibrational energy 224064.3 (Joules/Mol) 53.55265 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.52 396.28 688.69 882.82 1089.48 (Kelvin) 1284.03 1343.80 1345.07 1475.66 1492.29 1548.68 1604.21 1904.87 1954.54 2097.57 2137.67 2439.41 2474.51 4519.01 4537.71 4554.27 4560.09 4669.98 4673.27 Zero-point correction= 0.085342 (Hartree/Particle) Thermal correction to Energy= 0.090045 Thermal correction to Enthalpy= 0.090989 Thermal correction to Gibbs Free Energy= 0.058637 Sum of electronic and zero-point Energies= -155.901144 Sum of electronic and thermal Energies= -155.896440 Sum of electronic and thermal Enthalpies= -155.895496 Sum of electronic and thermal Free Energies= -155.927848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.504 15.774 68.091 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.892 Vibrational 54.727 9.812 6.315 Vibration 1 0.620 1.897 2.606 Vibration 2 0.677 1.719 1.562 Vibration 3 0.835 1.297 0.714 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.106852D-26 -26.971217 -62.103521 Total V=0 0.191911D+13 12.283100 28.282882 Vib (Bot) 0.184132D-38 -38.734871 -89.190336 Vib (Bot) 1 0.130316D+01 0.114998 0.264793 Vib (Bot) 2 0.699721D+00 -0.155075 -0.357073 Vib (Bot) 3 0.349802D+00 -0.456178 -1.050388 Vib (Bot) 4 0.239948D+00 -0.619883 -1.427333 Vib (V=0) 0.330709D+01 0.519446 1.196068 Vib (V=0) 1 0.189579D+01 0.277790 0.639636 Vib (V=0) 2 0.136001D+01 0.133541 0.307489 Vib (V=0) 3 0.111021D+01 0.045407 0.104553 Vib (V=0) 4 0.105459D+01 0.023085 0.053156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.371571D+05 4.570042 10.522911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136390 -0.000057910 -0.000064675 2 1 0.000022267 -0.000007714 0.000016707 3 6 0.000078685 0.000140752 -0.000014295 4 1 -0.000054561 -0.000023627 0.000026840 5 1 0.000015117 -0.000051448 0.000002894 6 6 0.000136256 -0.000058003 0.000064552 7 6 -0.000078722 0.000140724 0.000014111 8 1 0.000054611 -0.000023605 -0.000026785 9 1 -0.000015059 -0.000051488 -0.000002758 10 1 -0.000022203 -0.000007680 -0.000016592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140752 RMS 0.000063400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077259 RMS 0.000033267 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 --- 0.00338 0.02389 0.02396 0.03016 0.03069 Eigenvalues --- 0.03937 0.03996 0.10657 0.10909 0.11308 Eigenvalues --- 0.11319 0.13370 0.13675 0.17350 0.17384 Eigenvalues --- 0.34378 0.35189 0.35371 0.36166 0.36378 Eigenvalues --- 0.36555 0.36661 0.61598 0.62901 Angle between quadratic step and forces= 51.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030837 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 -0.00001 0.00000 -0.00003 -0.00003 2.06086 R2 2.53082 -0.00008 0.00000 -0.00017 -0.00017 2.53065 R3 2.77790 0.00007 0.00000 0.00028 0.00028 2.77818 R4 2.05239 0.00006 0.00000 0.00016 0.00016 2.05255 R5 2.05442 0.00005 0.00000 0.00015 0.00015 2.05457 R6 2.53082 -0.00008 0.00000 -0.00017 -0.00017 2.53065 R7 2.06089 -0.00001 0.00000 -0.00003 -0.00003 2.06086 R8 2.05239 0.00006 0.00000 0.00016 0.00016 2.05255 R9 2.05442 0.00005 0.00000 0.00015 0.00015 2.05457 A1 2.06846 0.00001 0.00000 0.00018 0.00018 2.06864 A2 2.01830 -0.00002 0.00000 -0.00020 -0.00020 2.01809 A3 2.19619 0.00001 0.00000 0.00003 0.00003 2.19622 A4 2.11971 0.00003 0.00000 0.00025 0.00025 2.11996 A5 2.12607 -0.00001 0.00000 -0.00003 -0.00003 2.12604 A6 2.03733 -0.00002 0.00000 -0.00021 -0.00021 2.03712 A7 2.19619 0.00001 0.00000 0.00003 0.00003 2.19622 A8 2.01830 -0.00002 0.00000 -0.00020 -0.00020 2.01809 A9 2.06846 0.00001 0.00000 0.00018 0.00018 2.06864 A10 2.11971 0.00003 0.00000 0.00025 0.00025 2.11996 A11 2.12607 -0.00001 0.00000 -0.00003 -0.00003 2.12604 A12 2.03733 -0.00002 0.00000 -0.00021 -0.00021 2.03712 D1 -0.04541 -0.00001 0.00000 -0.00008 -0.00008 -0.04548 D2 3.08237 0.00003 0.00000 0.00079 0.00079 3.08317 D3 3.12090 -0.00003 0.00000 -0.00078 -0.00078 3.12011 D4 -0.03451 0.00001 0.00000 0.00009 0.00009 -0.03442 D5 2.63746 0.00000 0.00000 0.00002 0.00002 2.63748 D6 -0.48005 -0.00002 0.00000 -0.00067 -0.00067 -0.48072 D7 -0.52822 0.00002 0.00000 0.00071 0.00071 -0.52750 D8 2.63746 0.00000 0.00000 0.00002 0.00002 2.63748 D9 3.12089 -0.00003 0.00000 -0.00078 -0.00078 3.12011 D10 -0.03451 0.00001 0.00000 0.00009 0.00009 -0.03442 D11 -0.04541 -0.00001 0.00000 -0.00008 -0.00008 -0.04548 D12 3.08238 0.00003 0.00000 0.00079 0.00079 3.08317 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.192026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3393 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.47 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0861 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3393 -DE/DX = -0.0001 ! ! R7 R(6,10) 1.0906 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0861 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5139 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.6398 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.8324 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4506 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8147 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.7302 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.8324 -DE/DX = 0.0 ! ! A8 A(1,6,10) 115.6398 -DE/DX = 0.0 ! ! A9 A(7,6,10) 118.514 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.4506 -DE/DX = 0.0 ! ! A11 A(6,7,9) 121.8147 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.7303 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -2.6016 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6071 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.8142 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.9772 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 151.1153 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -27.505 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -30.2645 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 151.1152 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 178.814 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) -1.9771 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) -2.6016 -DE/DX = 0.0 ! ! 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:30:43 2017.