Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.84838 1.75472 -1.20405 C 3.57374 1.62497 -0.01936 C 2.90834 1.39135 1.18392 C 1.51684 1.28857 1.20305 C 0.79169 1.41877 0.01868 C 1.45751 1.65148 -1.18504 H 3.37322 1.93846 -2.1527 H 4.67032 1.70565 -0.03481 H 0.99241 1.10443 2.15193 H -0.30499 1.33783 0.03343 O 3.65179 1.25753 2.39812 O 0.71382 1.78467 -2.39915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.43 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,10) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,11) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(11,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(11,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848382 1.754723 -1.204050 2 6 0 3.573742 1.624969 -0.019361 3 6 0 2.908344 1.391352 1.183922 4 6 0 1.516839 1.288568 1.203055 5 6 0 0.791686 1.418775 0.018683 6 6 0 1.457509 1.651479 -1.185035 7 1 0 3.373215 1.938464 -2.152698 8 1 0 4.670325 1.705649 -0.034805 9 1 0 0.992412 1.104425 2.151930 10 1 0 -0.304993 1.337827 0.033434 11 8 0 3.651788 1.257530 2.398123 12 8 0 0.713817 1.784672 -2.399153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 O 3.724019 2.446494 1.430000 2.446867 3.723965 12 O 2.446535 3.723988 4.220080 3.723823 2.446604 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.413344 4.989355 4.320917 0.000000 10 H 2.165516 4.320781 4.989362 2.495147 0.000000 11 O 4.220080 4.609908 2.675326 2.675132 4.610240 12 O 1.430000 2.675218 4.609809 4.610065 2.674905 11 12 11 O 0.000000 12 O 5.650080 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.697541 -1.208079 0.000106 2 6 0 -0.697619 -1.207978 0.000517 3 6 0 -1.395069 -0.000177 -0.000021 4 6 0 -0.697328 1.208282 0.000228 5 6 0 0.697497 1.208103 0.000296 6 6 0 1.395011 -0.000153 -0.000162 7 1 0 1.247232 -2.160436 0.000080 8 1 0 -1.247196 -2.160452 -0.000049 9 1 0 -1.247459 2.160465 -0.000137 10 1 0 1.247688 2.160345 0.000500 11 8 0 -2.825069 0.000030 -0.000423 12 8 0 2.825011 -0.000019 -0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865079 1.5238872 1.2018200 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 191.5455952757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = 0.768821508799E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.17233 -1.07047 -1.02925 -1.01878 -0.93808 Alpha occ. eigenvalues -- -0.84708 -0.81119 -0.67202 -0.63900 -0.62522 Alpha occ. eigenvalues -- -0.58642 -0.57137 -0.56673 -0.51428 -0.51002 Alpha occ. eigenvalues -- -0.49187 -0.43570 -0.40009 -0.39224 -0.39194 Alpha virt. eigenvalues -- -0.13512 -0.04159 -0.01794 0.03782 0.07217 Alpha virt. eigenvalues -- 0.08154 0.09965 0.10004 0.10809 0.11705 Alpha virt. eigenvalues -- 0.12076 0.14810 0.16211 0.17181 0.17373 Alpha virt. eigenvalues -- 0.17581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.578130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.193036 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.193380 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.578133 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.796973 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.796946 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.796985 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.796928 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.441574 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.441598 Mulliken charges: 1 1 C -0.193033 2 C -0.193285 3 C 0.421870 4 C -0.193036 5 C -0.193380 6 C 0.421867 7 H 0.203027 8 H 0.203054 9 H 0.203015 10 H 0.203072 11 O -0.441574 12 O -0.441598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009995 2 C 0.009769 3 C 0.421870 4 C 0.009979 5 C 0.009692 6 C 0.421867 11 O -0.441574 12 O -0.441598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0020 Z= 0.0003 Tot= 0.0020 N-N= 1.915455952757D+02 E-N=-3.331256952868D+02 KE=-2.244356502314D+01 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 0.087325781 0.001889885 0.028746657 2 6 0.014996471 0.014762415 -0.089636431 3 6 0.121482880 -0.021967203 0.199438102 4 6 -0.086690024 -0.001884544 -0.028529016 5 6 -0.014972872 -0.014802825 0.089109199 6 6 -0.122241357 0.021861172 -0.199070983 7 1 -0.001758433 -0.000119840 -0.000043961 8 1 -0.000794288 -0.000253252 0.001577564 9 1 0.001773225 0.000153804 -0.000004462 10 1 0.000855050 0.000301139 -0.001548503 11 8 -0.094475861 0.016994211 -0.154293632 12 8 0.094499429 -0.016934961 0.154255466 ------------------------------------------------------------------- Cartesian Forces: Max 0.199438102 RMS 0.076332846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181716857 RMS 0.039948484 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22982 Eigenvalues --- 0.24000 0.25000 0.25000 0.33709 0.33718 Eigenvalues --- 0.33720 0.33725 0.40989 0.40989 0.42116 Eigenvalues --- 0.42487 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.50814007D-01 EMin= 2.15189813D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04345741 RMS(Int)= 0.00008465 Iteration 2 RMS(Cart)= 0.00010511 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.04217 0.00000 -0.03998 -0.03998 2.59649 R2 2.63584 0.06399 0.00000 0.06063 0.06063 2.69647 R3 2.07796 -0.00082 0.00000 -0.00098 -0.00098 2.07698 R4 2.63562 0.06408 0.00000 0.06069 0.06069 2.69631 R5 2.07805 -0.00083 0.00000 -0.00100 -0.00100 2.07705 R6 2.63697 0.06346 0.00000 0.06021 0.06021 2.69718 R7 2.70231 -0.18172 0.00000 -0.18903 -0.18903 2.51328 R8 2.63584 -0.04195 0.00000 -0.03975 -0.03975 2.59609 R9 2.07809 -0.00088 0.00000 -0.00105 -0.00105 2.07705 R10 2.63643 0.06371 0.00000 0.06040 0.06040 2.69683 R11 2.07825 -0.00090 0.00000 -0.00107 -0.00107 2.07718 R12 2.70231 -0.18169 0.00000 -0.18900 -0.18900 2.51331 A1 2.09437 -0.00408 0.00000 -0.00606 -0.00606 2.08831 A2 2.09435 0.00366 0.00000 0.00607 0.00607 2.10042 A3 2.09447 0.00042 0.00000 -0.00001 -0.00001 2.09446 A4 2.09455 -0.00408 0.00000 -0.00608 -0.00608 2.08847 A5 2.09406 0.00368 0.00000 0.00611 0.00611 2.10017 A6 2.09458 0.00040 0.00000 -0.00004 -0.00004 2.09454 A7 2.09429 0.00813 0.00000 0.01212 0.01212 2.10642 A8 2.09462 -0.00406 0.00000 -0.00605 -0.00605 2.08856 A9 2.09427 -0.00407 0.00000 -0.00607 -0.00607 2.08820 A10 2.09429 -0.00402 0.00000 -0.00602 -0.00602 2.08827 A11 2.09407 0.00040 0.00000 -0.00001 -0.00001 2.09406 A12 2.09483 0.00362 0.00000 0.00603 0.00603 2.10086 A13 2.09448 -0.00404 0.00000 -0.00605 -0.00605 2.08842 A14 2.09459 0.00364 0.00000 0.00606 0.00606 2.10065 A15 2.09411 0.00041 0.00000 -0.00001 0.00000 2.09411 A16 2.09440 0.00809 0.00000 0.01209 0.01209 2.10648 A17 2.09453 -0.00406 0.00000 -0.00606 -0.00606 2.08847 A18 2.09426 -0.00403 0.00000 -0.00603 -0.00603 2.08823 D1 0.00056 -0.00002 0.00000 -0.00005 -0.00005 0.00051 D2 3.14078 0.00002 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 -0.00002 0.00000 -0.00006 -0.00006 -3.14118 D4 -0.00091 0.00002 0.00000 0.00007 0.00007 -0.00084 D5 0.00026 -0.00001 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D7 -3.14124 -0.00001 0.00000 -0.00003 -0.00003 -3.14127 D8 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00006 D9 -0.00099 0.00002 0.00000 0.00009 0.00009 -0.00090 D10 3.14093 0.00001 0.00000 0.00004 0.00004 3.14096 D11 -3.14120 -0.00002 0.00000 -0.00004 -0.00004 -3.14125 D12 0.00072 -0.00003 0.00000 -0.00009 -0.00009 0.00062 D13 0.00060 -0.00002 0.00000 -0.00006 -0.00006 0.00053 D14 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D15 -3.14132 -0.00001 0.00000 -0.00001 -0.00001 -3.14133 D16 -0.00026 0.00001 0.00000 0.00005 0.00005 -0.00022 D17 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D18 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D19 -3.14083 -0.00002 0.00000 -0.00007 -0.00007 -3.14090 D20 0.00054 -0.00001 0.00000 -0.00004 -0.00004 0.00051 D21 -0.00066 0.00002 0.00000 0.00006 0.00006 -0.00060 D22 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D23 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D24 0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.181717 0.000450 NO RMS Force 0.039948 0.000300 NO Maximum Displacement 0.163748 0.001800 NO RMS Displacement 0.043539 0.001200 NO Predicted change in Energy=-6.909777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.881149 1.758189 -1.211297 2 6 0 3.595512 1.630370 -0.044575 3 6 0 2.907207 1.391531 1.182218 4 6 0 1.484172 1.285082 1.210314 5 6 0 0.769924 1.413323 0.043821 6 6 0 1.458523 1.651304 -1.183297 7 1 0 3.399880 1.941921 -2.162696 8 1 0 4.691714 1.710049 -0.053363 9 1 0 0.965849 1.100994 2.161909 10 1 0 -0.326332 1.333417 0.052009 11 8 0 3.598619 1.267074 2.311502 12 8 0 0.766848 1.775179 -2.312501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374005 0.000000 3 C 2.421576 1.426825 0.000000 4 C 2.835414 2.480268 1.427288 0.000000 5 C 2.480227 2.835291 2.421653 1.373792 0.000000 6 C 1.426911 2.421539 2.786006 2.421601 1.427103 7 H 1.099091 2.149831 3.425509 3.934282 3.473443 8 H 2.149714 1.099129 2.193759 3.473586 3.934200 9 H 3.934310 3.473318 2.193872 1.099127 2.149938 10 H 3.473371 3.934256 3.425861 2.149868 1.099194 11 O 3.628508 2.383924 1.329971 2.384078 3.628400 12 O 2.383949 3.628471 4.115992 3.628357 2.383947 6 7 8 9 10 6 C 0.000000 7 H 2.193752 0.000000 8 H 3.425453 2.484328 0.000000 9 H 3.425781 5.033277 4.377264 0.000000 10 H 2.193796 4.377197 5.033263 2.485041 0.000000 11 O 4.115977 4.529169 2.642663 2.642242 4.529344 12 O 1.329985 2.642557 4.529075 4.529290 2.642178 11 12 11 O 0.000000 12 O 5.445963 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.686996 -1.240122 0.000099 2 6 0 -0.687009 -1.240051 0.000473 3 6 0 -1.393023 -0.000142 -0.000023 4 6 0 -0.686865 1.240217 0.000206 5 6 0 0.686927 1.240105 0.000274 6 6 0 1.392983 -0.000099 -0.000146 7 1 0 1.242214 -2.188665 0.000081 8 1 0 -1.242114 -2.188704 -0.000041 9 1 0 -1.242494 2.188560 -0.000126 10 1 0 1.242547 2.188532 0.000477 11 8 0 -2.722994 0.000054 -0.000387 12 8 0 2.722968 0.000050 -0.000324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4266198 1.6165052 1.2454925 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.8007979024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = 0.233445593136E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0001 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 0.059907469 0.000322957 0.026071996 2 6 0.004597883 0.010147740 -0.064457685 3 6 0.088676195 -0.015990820 0.145400095 4 6 -0.059541192 -0.000331156 -0.025912701 5 6 -0.004605190 -0.010211438 0.064116924 6 6 -0.089101460 0.015965141 -0.145196020 7 1 -0.004113076 -0.000274901 -0.000141942 8 1 -0.001802056 -0.000652056 0.003672265 9 1 0.004105786 0.000301882 0.000108933 10 1 0.001840156 0.000692093 -0.003637017 11 8 -0.064009583 0.011511997 -0.104559350 12 8 0.064045069 -0.011481438 0.104534502 ------------------------------------------------------------------- Cartesian Forces: Max 0.145400095 RMS 0.054244496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123135739 RMS 0.026836976 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.45D-02 DEPred=-6.91D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.15720 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22451 Eigenvalues --- 0.22963 0.25000 0.25000 0.33316 0.33711 Eigenvalues --- 0.33719 0.33723 0.35388 0.40989 0.42323 Eigenvalues --- 0.42428 0.45909 0.46437 0.46458 0.46493 RFO step: Lambda=-8.65372265D-03 EMin= 2.15188610D-02 Quartic linear search produced a step of 1.23096. Iteration 1 RMS(Cart)= 0.02947984 RMS(Int)= 0.01253249 Iteration 2 RMS(Cart)= 0.01227037 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59649 -0.02700 -0.04921 -0.00147 -0.05068 2.54581 R2 2.69647 0.04177 0.07463 0.00601 0.08063 2.77710 R3 2.07698 -0.00186 -0.00121 -0.00850 -0.00971 2.06727 R4 2.69631 0.04183 0.07470 0.00601 0.08071 2.77702 R5 2.07705 -0.00187 -0.00123 -0.00851 -0.00974 2.06731 R6 2.69718 0.04149 0.07411 0.00624 0.08036 2.77754 R7 2.51328 -0.12314 -0.23269 -0.03233 -0.26502 2.24826 R8 2.59609 -0.02685 -0.04893 -0.00142 -0.05035 2.54574 R9 2.07705 -0.00189 -0.00129 -0.00845 -0.00974 2.06731 R10 2.69683 0.04163 0.07436 0.00613 0.08048 2.77732 R11 2.07718 -0.00191 -0.00132 -0.00850 -0.00982 2.06736 R12 2.51331 -0.12313 -0.23265 -0.03239 -0.26504 2.24826 A1 2.08831 0.00146 -0.00746 0.03858 0.03112 2.11943 A2 2.10042 0.00309 0.00747 0.01520 0.02268 2.12309 A3 2.09446 -0.00455 -0.00002 -0.05378 -0.05380 2.04066 A4 2.08847 0.00145 -0.00748 0.03852 0.03104 2.11950 A5 2.10017 0.00311 0.00753 0.01526 0.02279 2.12296 A6 2.09454 -0.00456 -0.00005 -0.05378 -0.05382 2.04072 A7 2.10642 -0.00291 0.01492 -0.07705 -0.06212 2.04430 A8 2.08856 0.00145 -0.00745 0.03843 0.03098 2.11955 A9 2.08820 0.00146 -0.00747 0.03861 0.03114 2.11934 A10 2.08827 0.00148 -0.00741 0.03851 0.03109 2.11936 A11 2.09406 -0.00454 -0.00001 -0.05356 -0.05357 2.04049 A12 2.10086 0.00306 0.00743 0.01505 0.02248 2.12334 A13 2.08842 0.00146 -0.00745 0.03847 0.03102 2.11944 A14 2.10065 0.00308 0.00746 0.01512 0.02258 2.12323 A15 2.09411 -0.00454 -0.00001 -0.05359 -0.05360 2.04051 A16 2.10648 -0.00294 0.01488 -0.07703 -0.06215 2.04433 A17 2.08847 0.00146 -0.00746 0.03847 0.03101 2.11949 A18 2.08823 0.00148 -0.00742 0.03855 0.03114 2.11936 D1 0.00051 -0.00001 -0.00006 0.00007 0.00001 0.00052 D2 3.14085 0.00002 0.00009 -0.00003 0.00007 3.14092 D3 -3.14118 -0.00001 -0.00007 0.00008 0.00001 -3.14117 D4 -0.00084 0.00002 0.00008 -0.00002 0.00007 -0.00077 D5 0.00023 -0.00001 -0.00004 0.00003 -0.00001 0.00022 D6 3.14143 0.00001 0.00004 0.00002 0.00006 3.14149 D7 -3.14127 -0.00001 -0.00003 0.00002 -0.00001 -3.14128 D8 -0.00006 0.00001 0.00004 0.00001 0.00005 -0.00001 D9 -0.00090 0.00002 0.00011 -0.00010 0.00001 -0.00089 D10 3.14096 0.00001 0.00005 -0.00005 0.00000 3.14096 D11 -3.14125 -0.00001 -0.00005 -0.00005 -0.00009 -3.14134 D12 0.00062 -0.00003 -0.00011 0.00000 -0.00011 0.00051 D13 0.00053 -0.00002 -0.00008 0.00006 -0.00002 0.00052 D14 -3.14153 0.00000 -0.00001 0.00004 0.00003 -3.14150 D15 -3.14133 0.00000 -0.00001 0.00001 0.00000 -3.14134 D16 -0.00022 0.00001 0.00006 -0.00001 0.00005 -0.00017 D17 0.00021 -0.00001 -0.00002 0.00003 0.00001 0.00022 D18 -3.14156 0.00000 0.00002 -0.00005 -0.00002 -3.14159 D19 -3.14090 -0.00002 -0.00009 0.00006 -0.00003 -3.14093 D20 0.00051 -0.00001 -0.00004 -0.00001 -0.00006 0.00045 D21 -0.00060 0.00001 0.00007 -0.00007 0.00000 -0.00060 D22 3.14138 0.00000 0.00000 -0.00006 -0.00006 3.14132 D23 3.14118 0.00000 0.00002 0.00000 0.00002 3.14120 D24 -0.00003 -0.00001 -0.00005 0.00001 -0.00004 -0.00007 Item Value Threshold Converged? Maximum Force 0.123136 0.000450 NO RMS Force 0.026837 0.000300 NO Maximum Displacement 0.149632 0.001800 NO RMS Displacement 0.039368 0.001200 NO Predicted change in Energy=-5.726930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899890 1.758866 -1.206909 2 6 0 3.600344 1.633527 -0.062987 3 6 0 2.931630 1.387097 1.222168 4 6 0 1.465501 1.284397 1.205989 5 6 0 0.765060 1.410165 0.062145 6 6 0 1.434027 1.655690 -1.223233 7 1 0 3.394236 1.941948 -2.165470 8 1 0 4.691589 1.709125 -0.047117 9 1 0 0.971384 1.101004 2.164629 10 1 0 -0.326191 1.334373 0.045917 11 8 0 3.550220 1.275767 2.232321 12 8 0 0.815376 1.766475 -2.233409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347184 0.000000 3 C 2.457567 1.469534 0.000000 4 C 2.846871 2.507937 1.469811 0.000000 5 C 2.507906 2.846820 2.457683 1.347150 0.000000 6 C 1.469580 2.457559 2.880094 2.457635 1.469693 7 H 1.093954 2.134956 3.463806 3.939432 3.486779 8 H 2.134895 1.093975 2.193683 3.486878 3.939409 9 H 3.939441 3.486730 2.193775 1.093972 2.135085 10 H 3.486741 3.939420 3.464064 2.135046 1.094000 11 O 3.533358 2.323562 1.189730 2.323679 3.533389 12 O 2.323566 3.533335 4.069824 3.533345 2.323588 6 7 8 9 10 6 C 0.000000 7 H 2.193666 0.000000 8 H 3.463786 2.494944 0.000000 9 H 3.464005 5.032609 4.370533 0.000000 10 H 2.193708 4.370464 5.032614 2.495416 0.000000 11 O 4.069824 4.450695 2.585800 2.585637 4.450882 12 O 1.189730 2.585716 4.450639 4.450835 2.585579 11 12 11 O 0.000000 12 O 5.259554 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.673582 -1.253935 0.000114 2 6 0 -0.673602 -1.253902 0.000462 3 6 0 -1.440059 -0.000079 -0.000052 4 6 0 -0.673547 1.254036 0.000205 5 6 0 0.673603 1.253971 0.000291 6 6 0 1.440035 -0.000054 -0.000139 7 1 0 1.247497 -2.185255 0.000099 8 1 0 -1.247447 -2.185289 0.000022 9 1 0 -1.247677 2.185244 -0.000090 10 1 0 1.247738 2.185209 0.000487 11 8 0 -2.629789 0.000001 -0.000387 12 8 0 2.629765 -0.000018 -0.000340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3351230 1.6899168 1.2833969 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 194.4603758515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = -0.388152753598E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9983 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 0.031186417 0.000154323 0.013693055 2 6 0.002284127 0.005241616 -0.033611605 3 6 -0.006010917 0.001097630 -0.009527511 4 6 -0.031035755 -0.000164801 -0.013667283 5 6 -0.002250148 -0.005333069 0.033495800 6 6 0.005810855 -0.001010663 0.009634860 7 1 -0.001535764 0.000045658 -0.001013210 8 1 0.000185117 -0.000228767 0.001825621 9 1 0.001533420 -0.000020410 0.000991014 10 1 -0.000165391 0.000267029 -0.001800805 11 8 0.022530184 -0.004068584 0.036785820 12 8 -0.022532145 0.004020037 -0.036805755 ------------------------------------------------------------------- Cartesian Forces: Max 0.036805755 RMS 0.015503720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043341914 RMS 0.010921381 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.11D-02 DEPred=-5.73D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 8.4853D-01 1.3448D+00 Trust test= 7.19D-01 RLast= 4.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.15709 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22705 Eigenvalues --- 0.22897 0.25000 0.25000 0.33669 0.33712 Eigenvalues --- 0.33719 0.33724 0.40895 0.40989 0.42277 Eigenvalues --- 0.42663 0.46427 0.46457 0.46482 0.71200 RFO step: Lambda=-1.01392029D-02 EMin= 2.15193221D-02 Quartic linear search produced a step of -0.09718. Iteration 1 RMS(Cart)= 0.02223828 RMS(Int)= 0.00013124 Iteration 2 RMS(Cart)= 0.00021182 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54581 -0.01013 0.00493 -0.03335 -0.02843 2.51738 R2 2.77710 0.02445 -0.00784 0.06847 0.06064 2.83774 R3 2.06727 0.00020 0.00094 -0.00148 -0.00053 2.06674 R4 2.77702 0.02447 -0.00784 0.06851 0.06066 2.83768 R5 2.06731 0.00020 0.00095 -0.00150 -0.00055 2.06676 R6 2.77754 0.02431 -0.00781 0.06819 0.06038 2.83792 R7 2.24826 0.04333 0.02576 0.01901 0.04477 2.29303 R8 2.54574 -0.01012 0.00489 -0.03324 -0.02835 2.51739 R9 2.06731 0.00018 0.00095 -0.00155 -0.00060 2.06671 R10 2.77732 0.02438 -0.00782 0.06833 0.06051 2.83782 R11 2.06736 0.00017 0.00095 -0.00158 -0.00063 2.06673 R12 2.24826 0.04334 0.02576 0.01904 0.04480 2.29306 A1 2.11943 0.00195 -0.00302 0.01244 0.00942 2.12885 A2 2.12309 0.00092 -0.00220 0.01338 0.01117 2.13427 A3 2.04066 -0.00286 0.00523 -0.02582 -0.02059 2.02007 A4 2.11950 0.00194 -0.00302 0.01239 0.00938 2.12888 A5 2.12296 0.00093 -0.00221 0.01348 0.01126 2.13422 A6 2.04072 -0.00287 0.00523 -0.02587 -0.02064 2.02008 A7 2.04430 -0.00391 0.00604 -0.02485 -0.01881 2.02549 A8 2.11955 0.00195 -0.00301 0.01240 0.00939 2.12894 A9 2.11934 0.00196 -0.00303 0.01244 0.00942 2.12876 A10 2.11936 0.00198 -0.00302 0.01247 0.00945 2.12881 A11 2.04049 -0.00287 0.00521 -0.02571 -0.02051 2.01998 A12 2.12334 0.00089 -0.00218 0.01324 0.01106 2.13440 A13 2.11944 0.00196 -0.00301 0.01242 0.00941 2.12885 A14 2.12323 0.00090 -0.00219 0.01330 0.01110 2.13434 A15 2.04051 -0.00286 0.00521 -0.02572 -0.02051 2.02000 A16 2.04433 -0.00392 0.00604 -0.02488 -0.01884 2.02549 A17 2.11949 0.00196 -0.00301 0.01241 0.00939 2.12888 A18 2.11936 0.00197 -0.00303 0.01247 0.00945 2.12881 D1 0.00052 -0.00001 0.00000 -0.00035 -0.00036 0.00017 D2 3.14092 0.00002 -0.00001 0.00069 0.00069 -3.14158 D3 -3.14117 -0.00001 0.00000 -0.00042 -0.00042 -3.14159 D4 -0.00077 0.00002 -0.00001 0.00062 0.00062 -0.00015 D5 0.00022 -0.00001 0.00000 -0.00022 -0.00021 0.00001 D6 3.14149 0.00001 -0.00001 0.00031 0.00031 -3.14139 D7 -3.14128 -0.00001 0.00000 -0.00015 -0.00015 -3.14143 D8 -0.00001 0.00001 0.00000 0.00037 0.00037 0.00036 D9 -0.00089 0.00002 0.00000 0.00069 0.00069 -0.00021 D10 3.14096 0.00001 0.00000 0.00025 0.00025 3.14121 D11 -3.14134 -0.00001 0.00001 -0.00033 -0.00032 3.14153 D12 0.00051 -0.00002 0.00001 -0.00077 -0.00075 -0.00024 D13 0.00052 -0.00001 0.00000 -0.00045 -0.00045 0.00007 D14 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14150 D15 -3.14134 0.00000 0.00000 -0.00002 -0.00001 -3.14135 D16 -0.00017 0.00001 0.00000 0.00045 0.00044 0.00027 D17 0.00022 0.00000 0.00000 -0.00011 -0.00011 0.00011 D18 -3.14159 0.00001 0.00000 0.00018 0.00019 -3.14140 D19 -3.14093 -0.00002 0.00000 -0.00059 -0.00059 -3.14152 D20 0.00045 -0.00001 0.00001 -0.00030 -0.00029 0.00016 D21 -0.00060 0.00001 0.00000 0.00045 0.00045 -0.00015 D22 3.14132 0.00000 0.00001 -0.00008 -0.00007 3.14125 D23 3.14120 0.00000 0.00000 0.00017 0.00017 3.14136 D24 -0.00007 -0.00001 0.00000 -0.00036 -0.00035 -0.00042 Item Value Threshold Converged? Maximum Force 0.043342 0.000450 NO RMS Force 0.010921 0.000300 NO Maximum Displacement 0.072102 0.001800 NO RMS Displacement 0.022231 0.001200 NO Predicted change in Energy=-5.526561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.920763 1.760873 -1.210623 2 6 0 3.613430 1.636674 -0.079522 3 6 0 2.942623 1.385174 1.240202 4 6 0 1.444706 1.282205 1.209661 5 6 0 0.752035 1.406564 0.078574 6 6 0 1.422945 1.657854 -1.241224 7 1 0 3.404065 1.944072 -2.174457 8 1 0 4.704234 1.710819 -0.051432 9 1 0 0.961523 1.099100 2.173552 10 1 0 -0.338770 1.332676 0.050384 11 8 0 3.573524 1.271647 2.270475 12 8 0 0.791987 1.770776 -2.271548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332142 0.000000 3 C 2.479551 1.501635 0.000000 4 C 2.875003 2.547745 1.501763 0.000000 5 C 2.547734 2.874983 2.479620 1.332147 0.000000 6 C 1.501668 2.479561 2.922542 2.479602 1.501711 7 H 1.093672 2.127693 3.490729 3.966032 3.521126 8 H 2.127674 1.093682 2.208537 3.521163 3.966025 9 H 3.966006 3.521070 2.208559 1.093653 2.127757 10 H 3.521086 3.966002 3.490840 2.127735 1.093667 11 O 3.575400 2.378513 1.213420 2.378509 3.575393 12 O 2.378518 3.575402 4.135978 3.575411 2.378513 6 7 8 9 10 6 C 0.000000 7 H 2.208547 0.000000 8 H 3.490740 2.500416 0.000000 9 H 3.490818 5.058178 4.396889 0.000000 10 H 2.208537 4.396878 5.058186 2.500632 0.000000 11 O 4.135962 4.498699 2.619662 2.619488 4.498730 12 O 1.213436 2.619620 4.498687 4.498756 2.619526 11 12 11 O 0.000000 12 O 5.349398 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.666071 -1.273859 0.000071 2 6 0 -0.666071 -1.273854 0.000171 3 6 0 -1.461275 -0.000058 0.000046 4 6 0 -0.666075 1.273892 0.000082 5 6 0 0.666072 1.273875 0.000141 6 6 0 1.461266 -0.000018 0.000041 7 1 0 1.250224 -2.198458 0.000158 8 1 0 -1.250193 -2.198485 0.000206 9 1 0 -1.250329 2.198404 0.000086 10 1 0 1.250303 2.198420 0.000344 11 8 0 -2.674695 0.000020 -0.000255 12 8 0 2.674702 0.000011 -0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1899962 1.6424406 1.2476164 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.9358846358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = -0.433995367154E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9981 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 -0.003204011 0.000016500 -0.001463428 2 6 -0.000160966 -0.000550426 0.003458446 3 6 0.002773585 -0.000535265 0.004637664 4 6 0.003242206 0.000018327 0.001444211 5 6 0.000193861 0.000562764 -0.003475148 6 6 -0.002856025 0.000481042 -0.004623524 7 1 -0.001638471 0.000011710 -0.000876212 8 1 0.000019028 -0.000279388 0.001839075 9 1 0.001630742 -0.000017127 0.000873870 10 1 -0.000020516 0.000273692 -0.001831945 11 8 -0.004237721 0.000771618 -0.006932188 12 8 0.004258287 -0.000753447 0.006949180 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949180 RMS 0.002668474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008184847 RMS 0.002039801 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.58D-03 DEPred=-5.53D-03 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6376D-01 Trust test= 8.29D-01 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.13774 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22205 Eigenvalues --- 0.22865 0.25000 0.25000 0.33673 0.33712 Eigenvalues --- 0.33719 0.33724 0.40989 0.41911 0.42348 Eigenvalues --- 0.42748 0.46450 0.46461 0.46865 0.86554 RFO step: Lambda=-2.07653903D-04 EMin= 2.15194216D-02 Quartic linear search produced a step of -0.12668. Iteration 1 RMS(Cart)= 0.00750068 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51738 0.00315 0.00360 0.00188 0.00548 2.52287 R2 2.83774 -0.00321 -0.00768 0.00338 -0.00430 2.83344 R3 2.06674 0.00005 0.00007 0.00014 0.00020 2.06694 R4 2.83768 -0.00319 -0.00768 0.00342 -0.00427 2.83341 R5 2.06676 0.00005 0.00007 0.00013 0.00020 2.06695 R6 2.83792 -0.00325 -0.00765 0.00325 -0.00440 2.83352 R7 2.29303 -0.00816 -0.00567 -0.00341 -0.00908 2.28395 R8 2.51739 0.00313 0.00359 0.00184 0.00543 2.52282 R9 2.06671 0.00005 0.00008 0.00013 0.00021 2.06691 R10 2.83782 -0.00323 -0.00766 0.00331 -0.00435 2.83347 R11 2.06673 0.00005 0.00008 0.00012 0.00020 2.06693 R12 2.29306 -0.00818 -0.00567 -0.00346 -0.00913 2.28393 A1 2.12885 -0.00018 -0.00119 0.00094 -0.00025 2.12860 A2 2.13427 0.00201 -0.00142 0.01224 0.01082 2.14509 A3 2.02007 -0.00183 0.00261 -0.01318 -0.01057 2.00949 A4 2.12888 -0.00018 -0.00119 0.00093 -0.00026 2.12862 A5 2.13422 0.00201 -0.00143 0.01227 0.01084 2.14506 A6 2.02008 -0.00183 0.00261 -0.01320 -0.01058 2.00950 A7 2.02549 0.00035 0.00238 -0.00190 0.00048 2.02597 A8 2.12894 -0.00018 -0.00119 0.00092 -0.00027 2.12867 A9 2.12876 -0.00016 -0.00119 0.00098 -0.00021 2.12855 A10 2.12881 -0.00016 -0.00120 0.00098 -0.00021 2.12860 A11 2.01998 -0.00183 0.00260 -0.01314 -0.01055 2.00943 A12 2.13440 0.00199 -0.00140 0.01216 0.01076 2.14516 A13 2.12885 -0.00017 -0.00119 0.00096 -0.00023 2.12862 A14 2.13434 0.00200 -0.00141 0.01219 0.01078 2.14512 A15 2.02000 -0.00183 0.00260 -0.01315 -0.01055 2.00945 A16 2.02549 0.00035 0.00239 -0.00191 0.00048 2.02597 A17 2.12888 -0.00018 -0.00119 0.00094 -0.00025 2.12863 A18 2.12881 -0.00017 -0.00120 0.00097 -0.00022 2.12859 D1 0.00017 0.00000 0.00005 -0.00015 -0.00011 0.00006 D2 -3.14158 0.00000 -0.00009 -0.00004 -0.00013 3.14148 D3 -3.14159 0.00000 0.00005 0.00006 0.00011 -3.14148 D4 -0.00015 0.00000 -0.00008 0.00017 0.00009 -0.00007 D5 0.00001 0.00001 0.00003 0.00026 0.00029 0.00029 D6 -3.14139 0.00000 -0.00004 -0.00002 -0.00006 -3.14145 D7 -3.14143 0.00000 0.00002 0.00007 0.00009 -3.14134 D8 0.00036 -0.00001 -0.00005 -0.00022 -0.00026 0.00009 D9 -0.00021 0.00000 -0.00009 -0.00006 -0.00015 -0.00036 D10 3.14121 0.00000 -0.00003 0.00020 0.00017 3.14138 D11 3.14153 0.00000 0.00004 -0.00017 -0.00013 3.14140 D12 -0.00024 0.00000 0.00010 0.00009 0.00019 -0.00005 D13 0.00007 0.00000 0.00006 0.00017 0.00023 0.00029 D14 -3.14150 0.00000 0.00000 0.00010 0.00010 -3.14139 D15 -3.14135 0.00000 0.00000 -0.00010 -0.00009 -3.14145 D16 0.00027 0.00000 -0.00006 -0.00016 -0.00022 0.00005 D17 0.00011 0.00000 0.00001 -0.00005 -0.00004 0.00007 D18 -3.14140 0.00000 -0.00002 -0.00017 -0.00020 3.14158 D19 -3.14152 0.00000 0.00007 0.00002 0.00009 -3.14143 D20 0.00016 0.00000 0.00004 -0.00010 -0.00007 0.00009 D21 -0.00015 0.00000 -0.00006 -0.00016 -0.00021 -0.00036 D22 3.14125 0.00000 0.00001 0.00013 0.00014 3.14139 D23 3.14136 0.00000 -0.00002 -0.00004 -0.00006 3.14130 D24 -0.00042 0.00001 0.00004 0.00024 0.00029 -0.00014 Item Value Threshold Converged? Maximum Force 0.008185 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.026119 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-2.001102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918521 1.760827 -1.210970 2 6 0 3.612704 1.636295 -0.077417 3 6 0 2.942570 1.385063 1.240131 4 6 0 1.446961 1.282367 1.209991 5 6 0 0.752789 1.406972 0.076467 6 6 0 1.422980 1.657739 -1.241176 7 1 0 3.391255 1.944068 -2.180144 8 1 0 4.703368 1.708631 -0.037610 9 1 0 0.974289 1.099216 2.179194 10 1 0 -0.337874 1.334823 0.036623 11 8 0 3.570976 1.272101 2.266333 12 8 0 0.794527 1.770332 -2.267378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335043 0.000000 3 C 2.479853 1.499376 0.000000 4 C 2.873232 2.544233 1.499433 0.000000 5 C 2.544230 2.873218 2.479866 1.335020 0.000000 6 C 1.499394 2.479856 2.922394 2.479858 1.499408 7 H 1.093779 2.136639 3.494580 3.963728 3.513157 8 H 2.136628 1.093785 2.199484 3.513175 3.963722 9 H 3.963707 3.513115 2.199472 1.093763 2.136641 10 H 3.513130 3.963705 3.494606 2.136628 1.093772 11 O 3.571580 2.372244 1.208613 2.372215 3.571538 12 O 2.372223 3.571557 4.130997 3.571536 2.372210 6 7 8 9 10 6 C 0.000000 7 H 2.199489 0.000000 8 H 3.494583 2.523396 0.000000 9 H 3.494596 5.055623 4.380826 0.000000 10 H 2.199467 4.380826 5.055628 2.523468 0.000000 11 O 4.131007 4.500555 2.604040 2.603895 4.500517 12 O 1.208603 2.603995 4.500524 4.500523 2.603924 11 12 11 O 0.000000 12 O 5.339610 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.667530 -1.272118 0.000139 2 6 0 -0.667514 -1.272118 0.000179 3 6 0 -1.461197 -0.000035 -0.000060 4 6 0 -0.667513 1.272115 0.000136 5 6 0 0.667507 1.272111 0.000172 6 6 0 1.461197 -0.000005 -0.000066 7 1 0 1.261718 -2.190429 0.000207 8 1 0 -1.261678 -2.190451 0.000223 9 1 0 -1.261749 2.190375 0.000157 10 1 0 1.261719 2.190398 0.000306 11 8 0 -2.669810 0.000026 -0.000241 12 8 0 2.669800 0.000026 -0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2090624 1.6458288 1.2506727 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.0847322223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = -0.436150173793E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9981 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 0.000742816 -0.000184481 0.001502609 2 6 -0.000993080 0.000120010 -0.001355799 3 6 -0.000599002 0.000119987 -0.000922494 4 6 -0.000705683 0.000167204 -0.001490249 5 6 0.000995587 -0.000141056 0.001321220 6 6 0.000573242 -0.000083439 0.000956223 7 1 -0.000469127 -0.000017093 -0.000093426 8 1 -0.000136455 -0.000074282 0.000454644 9 1 0.000462171 0.000022922 0.000099214 10 1 0.000130016 0.000079655 -0.000450521 11 8 0.000188549 -0.000037734 0.000293858 12 8 -0.000189034 0.000028308 -0.000315279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502609 RMS 0.000641817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730147 RMS 0.000429856 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.15D-04 DEPred=-2.00D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.4270D+00 1.0458D-01 Trust test= 1.08D+00 RLast= 3.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02154 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.11973 Eigenvalues --- 0.16000 0.16000 0.16000 0.21370 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33700 0.33714 Eigenvalues --- 0.33719 0.33724 0.39645 0.40989 0.42340 Eigenvalues --- 0.42750 0.46450 0.46462 0.51364 0.91446 RFO step: Lambda=-3.22186691D-05 EMin= 2.15195182D-02 Quartic linear search produced a step of 0.07099. Iteration 1 RMS(Cart)= 0.00250907 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52287 -0.00173 0.00039 -0.00413 -0.00374 2.51912 R2 2.83344 -0.00063 -0.00031 -0.00118 -0.00149 2.83196 R3 2.06694 -0.00012 0.00001 -0.00039 -0.00038 2.06657 R4 2.83341 -0.00062 -0.00030 -0.00117 -0.00147 2.83194 R5 2.06695 -0.00012 0.00001 -0.00040 -0.00038 2.06657 R6 2.83352 -0.00064 -0.00031 -0.00123 -0.00154 2.83198 R7 2.28395 0.00035 -0.00064 0.00066 0.00001 2.28396 R8 2.52282 -0.00171 0.00039 -0.00407 -0.00369 2.51913 R9 2.06691 -0.00012 0.00001 -0.00037 -0.00035 2.06656 R10 2.83347 -0.00063 -0.00031 -0.00120 -0.00151 2.83196 R11 2.06693 -0.00012 0.00001 -0.00038 -0.00036 2.06657 R12 2.28393 0.00037 -0.00065 0.00070 0.00005 2.28398 A1 2.12860 -0.00013 -0.00002 -0.00062 -0.00064 2.12797 A2 2.14509 0.00055 0.00077 0.00370 0.00446 2.14956 A3 2.00949 -0.00041 -0.00075 -0.00308 -0.00383 2.00566 A4 2.12862 -0.00014 -0.00002 -0.00063 -0.00065 2.12797 A5 2.14506 0.00055 0.00077 0.00371 0.00448 2.14954 A6 2.00950 -0.00041 -0.00075 -0.00308 -0.00383 2.00567 A7 2.02597 0.00027 0.00003 0.00126 0.00129 2.02726 A8 2.12867 -0.00014 -0.00002 -0.00066 -0.00068 2.12799 A9 2.12855 -0.00013 -0.00001 -0.00060 -0.00061 2.12794 A10 2.12860 -0.00014 -0.00002 -0.00062 -0.00064 2.12796 A11 2.00943 -0.00041 -0.00075 -0.00305 -0.00380 2.00564 A12 2.14516 0.00054 0.00076 0.00367 0.00444 2.14959 A13 2.12862 -0.00014 -0.00002 -0.00063 -0.00065 2.12797 A14 2.14512 0.00055 0.00077 0.00369 0.00445 2.14957 A15 2.00945 -0.00041 -0.00075 -0.00305 -0.00380 2.00565 A16 2.02597 0.00027 0.00003 0.00125 0.00128 2.02725 A17 2.12863 -0.00014 -0.00002 -0.00064 -0.00066 2.12797 A18 2.12859 -0.00013 -0.00002 -0.00061 -0.00063 2.12796 D1 0.00006 0.00000 -0.00001 -0.00006 -0.00007 0.00000 D2 3.14148 0.00000 -0.00001 0.00018 0.00017 -3.14153 D3 -3.14148 0.00000 0.00001 -0.00016 -0.00016 3.14155 D4 -0.00007 0.00000 0.00001 0.00008 0.00009 0.00002 D5 0.00029 0.00000 0.00002 -0.00020 -0.00018 0.00012 D6 -3.14145 0.00000 0.00000 0.00013 0.00012 -3.14133 D7 -3.14134 0.00000 0.00001 -0.00010 -0.00009 -3.14144 D8 0.00009 0.00000 -0.00002 0.00022 0.00020 0.00030 D9 -0.00036 0.00001 -0.00001 0.00027 0.00026 -0.00010 D10 3.14138 0.00000 0.00001 -0.00002 -0.00001 3.14137 D11 3.14140 0.00000 -0.00001 0.00004 0.00003 3.14143 D12 -0.00005 -0.00001 0.00001 -0.00025 -0.00023 -0.00028 D13 0.00029 0.00000 0.00002 -0.00021 -0.00020 0.00009 D14 -3.14139 0.00000 0.00001 -0.00007 -0.00006 -3.14145 D15 -3.14145 0.00000 -0.00001 0.00007 0.00007 -3.14138 D16 0.00005 0.00000 -0.00002 0.00022 0.00021 0.00026 D17 0.00007 0.00000 0.00000 -0.00004 -0.00005 0.00002 D18 3.14158 0.00000 -0.00001 0.00009 0.00008 -3.14153 D19 -3.14143 0.00000 0.00001 -0.00020 -0.00020 3.14156 D20 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D21 -0.00036 0.00001 -0.00002 0.00025 0.00023 -0.00013 D22 3.14139 0.00000 0.00001 -0.00007 -0.00006 3.14132 D23 3.14130 0.00000 0.00000 0.00013 0.00012 3.14142 D24 -0.00014 0.00000 0.00002 -0.00020 -0.00018 -0.00031 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.007757 0.001800 NO RMS Displacement 0.002510 0.001200 NO Predicted change in Energy=-1.709822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918900 1.760684 -1.210049 2 6 0 3.612060 1.636285 -0.078188 3 6 0 2.941399 1.385351 1.238261 4 6 0 1.446602 1.282446 1.209074 5 6 0 0.753439 1.406855 0.077209 6 6 0 1.424125 1.657641 -1.239271 7 1 0 3.387150 1.943929 -2.181173 8 1 0 4.702381 1.707911 -0.033541 9 1 0 0.978377 1.099377 2.180238 10 1 0 -0.336894 1.335451 0.032564 11 8 0 3.569847 1.272338 2.264438 12 8 0 0.795680 1.770164 -2.265519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333062 0.000000 3 C 2.477014 1.498596 0.000000 4 C 2.872025 2.543904 1.498619 0.000000 5 C 2.543905 2.872020 2.477029 1.333069 0.000000 6 C 1.498608 2.477021 2.917949 2.477028 1.498610 7 H 1.093580 2.137236 3.493312 3.961951 3.510722 8 H 2.137232 1.093583 2.196038 3.510728 3.961950 9 H 3.961944 3.510704 2.196032 1.093577 2.137258 10 H 3.510713 3.961945 3.493337 2.137252 1.093580 11 O 3.568511 2.371104 1.208618 2.371089 3.568504 12 O 2.371112 3.568520 4.126580 3.568524 2.371107 6 7 8 9 10 6 C 0.000000 7 H 2.196043 0.000000 8 H 3.493319 2.529399 0.000000 9 H 3.493336 5.053450 4.374853 0.000000 10 H 2.196033 4.374858 5.053454 2.529461 0.000000 11 O 4.126568 4.499763 2.598666 2.598600 4.499764 12 O 1.208631 2.598658 4.499769 4.499788 2.598631 11 12 11 O 0.000000 12 O 5.335199 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.666531 -1.271951 0.000104 2 6 0 -0.666531 -1.271952 0.000096 3 6 0 -1.458976 -0.000015 0.000020 4 6 0 -0.666539 1.271953 0.000092 5 6 0 0.666529 1.271953 0.000110 6 6 0 1.458974 0.000000 0.000033 7 1 0 1.264704 -2.187433 0.000199 8 1 0 -1.264695 -2.187443 0.000203 9 1 0 -1.264743 2.187410 0.000175 10 1 0 1.264718 2.187425 0.000223 11 8 0 -2.667594 0.000008 -0.000214 12 8 0 2.667605 0.000007 -0.000227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2129665 1.6488615 1.2526487 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1656276917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = -0.436293852698E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9981 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 -0.000113710 0.000100606 -0.000655272 2 6 0.000540413 -0.000013403 0.000399770 3 6 -0.000193286 0.000015654 -0.000298878 4 6 0.000112031 -0.000083189 0.000645735 5 6 -0.000532190 0.000031391 -0.000395834 6 6 0.000175885 -0.000049345 0.000286632 7 1 -0.000024619 0.000016081 -0.000130943 8 1 0.000105093 -0.000008412 0.000082322 9 1 0.000021908 -0.000020751 0.000129446 10 1 -0.000104956 0.000001886 -0.000080870 11 8 0.000331641 -0.000053642 0.000537390 12 8 -0.000318210 0.000063123 -0.000519498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655272 RMS 0.000282458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886656 RMS 0.000231128 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.44D-05 DEPred=-1.71D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.4270D+00 4.0483D-02 Trust test= 8.40D-01 RLast= 1.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02157 0.09992 Eigenvalues --- 0.16000 0.16000 0.16000 0.20362 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33711 0.33718 Eigenvalues --- 0.33723 0.33751 0.40891 0.40992 0.42342 Eigenvalues --- 0.42738 0.46450 0.46462 0.71500 0.88753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.43996844D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86202 0.13798 Iteration 1 RMS(Cart)= 0.00069933 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51912 0.00089 0.00052 0.00069 0.00121 2.52033 R2 2.83196 0.00032 0.00020 0.00019 0.00039 2.83235 R3 2.06657 0.00011 0.00005 0.00018 0.00024 2.06680 R4 2.83194 0.00033 0.00020 0.00020 0.00040 2.83234 R5 2.06657 0.00011 0.00005 0.00018 0.00023 2.06681 R6 2.83198 0.00032 0.00021 0.00017 0.00038 2.83236 R7 2.28396 0.00063 0.00000 0.00076 0.00076 2.28472 R8 2.51913 0.00088 0.00051 0.00068 0.00119 2.52033 R9 2.06656 0.00011 0.00005 0.00019 0.00024 2.06680 R10 2.83196 0.00032 0.00021 0.00018 0.00039 2.83235 R11 2.06657 0.00011 0.00005 0.00019 0.00024 2.06680 R12 2.28398 0.00061 -0.00001 0.00073 0.00072 2.28470 A1 2.12797 -0.00004 0.00009 -0.00038 -0.00029 2.12767 A2 2.14956 0.00010 -0.00062 0.00153 0.00091 2.15047 A3 2.00566 -0.00006 0.00053 -0.00115 -0.00062 2.00505 A4 2.12797 -0.00004 0.00009 -0.00039 -0.00030 2.12767 A5 2.14954 0.00010 -0.00062 0.00154 0.00092 2.15046 A6 2.00567 -0.00006 0.00053 -0.00115 -0.00062 2.00505 A7 2.02726 0.00009 -0.00018 0.00076 0.00058 2.02784 A8 2.12799 -0.00005 0.00009 -0.00040 -0.00031 2.12768 A9 2.12794 -0.00004 0.00008 -0.00036 -0.00028 2.12766 A10 2.12796 -0.00004 0.00009 -0.00037 -0.00029 2.12767 A11 2.00564 -0.00006 0.00052 -0.00113 -0.00060 2.00504 A12 2.14959 0.00010 -0.00061 0.00150 0.00089 2.15048 A13 2.12797 -0.00004 0.00009 -0.00038 -0.00029 2.12767 A14 2.14957 0.00010 -0.00061 0.00151 0.00090 2.15047 A15 2.00565 -0.00006 0.00052 -0.00113 -0.00061 2.00504 A16 2.02725 0.00009 -0.00018 0.00077 0.00059 2.02784 A17 2.12797 -0.00004 0.00009 -0.00039 -0.00030 2.12767 A18 2.12796 -0.00004 0.00009 -0.00038 -0.00029 2.12767 D1 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D2 -3.14153 0.00000 -0.00002 -0.00007 -0.00009 3.14156 D3 3.14155 0.00000 0.00002 0.00005 0.00007 -3.14156 D4 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D5 0.00012 0.00000 0.00002 0.00010 0.00012 0.00024 D6 -3.14133 0.00000 -0.00002 -0.00005 -0.00006 -3.14140 D7 -3.14144 0.00000 0.00001 0.00004 0.00005 -3.14139 D8 0.00030 0.00000 -0.00003 -0.00011 -0.00014 0.00016 D9 -0.00010 0.00000 -0.00004 -0.00008 -0.00011 -0.00022 D10 3.14137 0.00000 0.00000 0.00005 0.00006 3.14143 D11 3.14143 0.00000 0.00000 -0.00003 -0.00003 3.14140 D12 -0.00028 0.00000 0.00003 0.00010 0.00013 -0.00015 D13 0.00009 0.00000 0.00003 0.00009 0.00012 0.00021 D14 -3.14145 0.00000 0.00001 0.00004 0.00005 -3.14140 D15 -3.14138 0.00000 -0.00001 -0.00004 -0.00005 -3.14143 D16 0.00026 0.00000 -0.00003 -0.00009 -0.00012 0.00014 D17 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 D18 -3.14153 0.00000 -0.00001 -0.00008 -0.00009 3.14157 D19 3.14156 0.00000 0.00003 0.00005 0.00007 -3.14155 D20 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 D21 -0.00013 0.00000 -0.00003 -0.00008 -0.00012 -0.00024 D22 3.14132 0.00000 0.00001 0.00006 0.00007 3.14139 D23 3.14142 0.00000 -0.00002 -0.00002 -0.00004 3.14139 D24 -0.00031 0.00000 0.00002 0.00012 0.00015 -0.00016 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-2.187029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919080 1.760794 -1.210526 2 6 0 3.612575 1.636334 -0.078123 3 6 0 2.941428 1.385292 1.238301 4 6 0 1.446419 1.282385 1.209549 5 6 0 0.752926 1.406847 0.077147 6 6 0 1.424100 1.657587 -1.239326 7 1 0 3.386482 1.944051 -2.182197 8 1 0 4.702991 1.707789 -0.032486 9 1 0 0.979018 1.099282 2.181247 10 1 0 -0.337500 1.335562 0.031524 11 8 0 3.570093 1.272298 2.264821 12 8 0 0.795455 1.770212 -2.265888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333703 0.000000 3 C 2.477551 1.498810 0.000000 4 C 2.873041 2.544721 1.498822 0.000000 5 C 2.544721 2.873040 2.477556 1.333700 0.000000 6 C 1.498815 2.477552 2.918059 2.477552 1.498815 7 H 1.093706 2.138443 3.494294 3.963027 3.511245 8 H 2.138440 1.093707 2.195906 3.511250 3.963028 9 H 3.963025 3.511239 2.195906 1.093704 2.138445 10 H 3.511242 3.963026 3.494303 2.138443 1.093706 11 O 3.569382 2.371437 1.209021 2.371432 3.569377 12 O 2.371426 3.569371 4.127070 3.569369 2.371426 6 7 8 9 10 6 C 0.000000 7 H 2.195908 0.000000 8 H 3.494296 2.531852 0.000000 9 H 3.494299 5.054618 4.374799 0.000000 10 H 2.195904 4.374798 5.054621 2.531868 0.000000 11 O 4.127079 4.501215 2.598216 2.598190 4.501211 12 O 1.209012 2.598201 4.501202 4.501206 2.598193 11 12 11 O 0.000000 12 O 5.336091 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.666854 -1.272360 0.000128 2 6 0 -0.666849 -1.272361 0.000119 3 6 0 -1.459028 -0.000007 -0.000032 4 6 0 -0.666849 1.272361 0.000118 5 6 0 0.666851 1.272360 0.000130 6 6 0 1.459030 0.000001 -0.000026 7 1 0 1.265931 -2.187400 0.000211 8 1 0 -1.265921 -2.187406 0.000201 9 1 0 -1.265936 2.187393 0.000192 10 1 0 1.265933 2.187398 0.000218 11 8 0 -2.668049 0.000004 -0.000211 12 8 0 2.668042 0.000003 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103141 1.6482553 1.2521456 Standard basis: VSTO-6G (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted basis functions of A symmetry. 36 basis functions, 216 primitive gaussians, 36 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 193.1395655708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 36 RedAO= F EigKep= 0.00D+00 NBF= 36 NBsUse= 36 1.00D-04 EigRej= 0.00D+00 NBFU= 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894535. 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(RPM6) = -0.436314725718E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9981 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 0.000131941 -0.000000846 0.000043771 2 6 0.000024122 0.000020289 -0.000136324 3 6 0.000012228 0.000002122 0.000032252 4 6 -0.000125282 -0.000005292 -0.000042528 5 6 -0.000022808 -0.000025440 0.000132542 6 6 -0.000012280 0.000008373 -0.000017353 7 1 0.000012099 -0.000001078 0.000018344 8 1 -0.000011155 0.000002634 -0.000018689 9 1 -0.000013097 0.000002678 -0.000017862 10 1 0.000010554 -0.000001576 0.000019610 11 8 -0.000010415 0.000000433 -0.000019670 12 8 0.000004094 -0.000002298 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136324 RMS 0.000046963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120383 RMS 0.000035335 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.09D-06 DEPred=-2.19D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-03 DXNew= 1.4270D+00 1.0019D-02 Trust test= 9.54D-01 RLast= 3.34D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02157 0.10137 Eigenvalues --- 0.16000 0.16000 0.16000 0.20337 0.22000 Eigenvalues --- 0.22868 0.25000 0.25000 0.33711 0.33719 Eigenvalues --- 0.33723 0.33888 0.40413 0.40993 0.42344 Eigenvalues --- 0.42738 0.46449 0.46462 0.77327 0.90754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.55295475D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94867 0.04450 0.00683 Iteration 1 RMS(Cart)= 0.00011715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52033 -0.00012 -0.00004 -0.00012 -0.00016 2.52017 R2 2.83235 0.00008 -0.00001 0.00022 0.00021 2.83256 R3 2.06680 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 R4 2.83234 0.00008 -0.00001 0.00022 0.00021 2.83255 R5 2.06681 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 R6 2.83236 0.00008 -0.00001 0.00021 0.00020 2.83256 R7 2.28472 -0.00002 -0.00004 -0.00001 -0.00005 2.28467 R8 2.52033 -0.00012 -0.00004 -0.00012 -0.00016 2.52017 R9 2.06680 -0.00001 -0.00001 -0.00001 -0.00002 2.06678 R10 2.83235 0.00008 -0.00001 0.00022 0.00021 2.83256 R11 2.06680 -0.00001 -0.00001 -0.00002 -0.00003 2.06678 R12 2.28470 -0.00001 -0.00004 0.00002 -0.00001 2.28469 A1 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12761 A2 2.15047 -0.00001 -0.00008 0.00005 -0.00003 2.15044 A3 2.00505 0.00003 0.00006 0.00003 0.00008 2.00513 A4 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A5 2.15046 -0.00001 -0.00008 0.00005 -0.00002 2.15044 A6 2.00505 0.00003 0.00006 0.00002 0.00008 2.00513 A7 2.02784 0.00005 -0.00004 0.00016 0.00012 2.02796 A8 2.12768 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A9 2.12766 -0.00002 0.00002 -0.00007 -0.00005 2.12761 A10 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12761 A11 2.00504 0.00003 0.00006 0.00003 0.00009 2.00512 A12 2.15048 -0.00001 -0.00008 0.00004 -0.00003 2.15045 A13 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12762 A14 2.15047 -0.00001 -0.00008 0.00005 -0.00003 2.15044 A15 2.00504 0.00003 0.00006 0.00003 0.00009 2.00513 A16 2.02784 0.00004 -0.00004 0.00015 0.00011 2.02796 A17 2.12767 -0.00002 0.00002 -0.00008 -0.00006 2.12761 A18 2.12767 -0.00002 0.00002 -0.00007 -0.00006 2.12762 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D3 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00024 0.00000 -0.00001 -0.00006 -0.00006 0.00018 D6 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14138 D7 -3.14139 0.00000 0.00000 -0.00003 -0.00003 -3.14142 D8 0.00016 0.00000 0.00001 0.00004 0.00005 0.00021 D9 -0.00022 0.00000 0.00000 0.00005 0.00006 -0.00016 D10 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14141 D11 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 D12 -0.00015 0.00000 -0.00001 -0.00004 -0.00005 -0.00019 D13 0.00021 0.00000 0.00000 -0.00005 -0.00006 0.00016 D14 -3.14140 0.00000 0.00000 -0.00002 -0.00003 -3.14143 D15 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D16 0.00014 0.00000 0.00000 0.00005 0.00005 0.00019 D17 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D18 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D19 -3.14155 0.00000 0.00000 -0.00003 -0.00004 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D22 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D23 3.14139 0.00000 0.00000 0.00003 0.00003 3.14142 D24 -0.00016 0.00000 -0.00001 -0.00004 -0.00005 -0.00021 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-6.950988D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4988 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4988 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4988 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.209 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3337 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0937 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4988 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.0937 -DE/DX = 0.0 ! ! R12 R(6,12) 1.209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9066 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.2128 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.8807 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.9068 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.2124 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.8808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.1867 -DE/DX = 0.0 ! ! A8 A(2,3,11) 121.9073 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.906 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9065 -DE/DX = 0.0 ! ! A11 A(3,4,9) 114.8801 -DE/DX = 0.0 ! ! A12 A(5,4,9) 123.2134 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9067 -DE/DX = 0.0 ! ! A14 A(4,5,10) 123.2131 -DE/DX = 0.0 ! ! A15 A(6,5,10) 114.8803 -DE/DX = 0.0 ! ! A16 A(1,6,5) 116.1868 -DE/DX = 0.0 ! ! A17 A(1,6,12) 121.9066 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.9066 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9982 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0016 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0137 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9888 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9884 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0092 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0124 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9905 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9887 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.0084 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0123 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.9891 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.9906 -DE/DX = 0.0 ! ! D16 D(11,3,4,9) 0.008 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -180.0013 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) -179.9976 -DE/DX = 0.0 ! ! D20 D(9,4,5,10) 0.0003 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0138 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9886 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 179.9882 -DE/DX = 0.0 ! ! D24 D(10,5,6,12) -0.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919080 1.760794 -1.210526 2 6 0 3.612575 1.636334 -0.078123 3 6 0 2.941428 1.385292 1.238301 4 6 0 1.446419 1.282385 1.209549 5 6 0 0.752926 1.406847 0.077147 6 6 0 1.424100 1.657587 -1.239326 7 1 0 3.386482 1.944051 -2.182197 8 1 0 4.702991 1.707789 -0.032486 9 1 0 0.979018 1.099282 2.181247 10 1 0 -0.337500 1.335562 0.031524 11 8 0 3.570093 1.272298 2.264821 12 8 0 0.795455 1.770212 -2.265888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333703 0.000000 3 C 2.477551 1.498810 0.000000 4 C 2.873041 2.544721 1.498822 0.000000 5 C 2.544721 2.873040 2.477556 1.333700 0.000000 6 C 1.498815 2.477552 2.918059 2.477552 1.498815 7 H 1.093706 2.138443 3.494294 3.963027 3.511245 8 H 2.138440 1.093707 2.195906 3.511250 3.963028 9 H 3.963025 3.511239 2.195906 1.093704 2.138445 10 H 3.511242 3.963026 3.494303 2.138443 1.093706 11 O 3.569382 2.371437 1.209021 2.371432 3.569377 12 O 2.371426 3.569371 4.127070 3.569369 2.371426 6 7 8 9 10 6 C 0.000000 7 H 2.195908 0.000000 8 H 3.494296 2.531852 0.000000 9 H 3.494299 5.054618 4.374799 0.000000 10 H 2.195904 4.374798 5.054621 2.531868 0.000000 11 O 4.127079 4.501215 2.598216 2.598190 4.501211 12 O 1.209012 2.598201 4.501202 4.501206 2.598193 11 12 11 O 0.000000 12 O 5.336091 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 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 0.666854 -1.272360 0.000128 2 6 0 -0.666849 -1.272361 0.000119 3 6 0 -1.459028 -0.000007 -0.000032 4 6 0 -0.666849 1.272361 0.000118 5 6 0 0.666851 1.272360 0.000130 6 6 0 1.459030 0.000001 -0.000026 7 1 0 1.265931 -2.187400 0.000211 8 1 0 -1.265921 -2.187406 0.000201 9 1 0 -1.265936 2.187393 0.000192 10 1 0 1.265933 2.187398 0.000218 11 8 0 -2.668049 0.000004 -0.000211 12 8 0 2.668042 0.000003 -0.000219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2103141 1.6482553 1.2521456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.19970 -1.19563 -1.10727 -1.00744 -0.91465 Alpha occ. eigenvalues -- -0.82558 -0.80346 -0.64819 -0.64788 -0.63229 Alpha occ. eigenvalues -- -0.59186 -0.57916 -0.56141 -0.54185 -0.52517 Alpha occ. eigenvalues -- -0.52072 -0.43350 -0.43238 -0.40966 -0.38929 Alpha virt. eigenvalues -- -0.07678 -0.01140 0.00810 0.05271 0.07195 Alpha virt. eigenvalues -- 0.08861 0.09887 0.11753 0.12829 0.14575 Alpha virt. eigenvalues -- 0.15988 0.17865 0.17956 0.18819 0.18860 Alpha virt. eigenvalues -- 0.18994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.232182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.490827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232176 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.232185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.490824 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.812279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.812279 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.812280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.812279 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.420256 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.420255 Mulliken charges: 1 1 C -0.232178 2 C -0.232182 3 C 0.509173 4 C -0.232176 5 C -0.232185 6 C 0.509176 7 H 0.187721 8 H 0.187721 9 H 0.187720 10 H 0.187721 11 O -0.420256 12 O -0.420255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044458 2 C -0.044461 3 C 0.509173 4 C -0.044456 5 C -0.044464 6 C 0.509176 11 O -0.420256 12 O -0.420255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0008 Tot= 0.0008 N-N= 1.931395655708D+02 E-N=-3.355710479991D+02 KE=-2.286117907634D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H4O2|EFR114|01-Nov-2016 |0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Re quired||0,1|C,2.9190798489,1.7607935254,-1.2105262851|C,3.6125745528,1 .6363343607,-0.0781225287|C,2.9414281615,1.3852916537,1.238301106|C,1. 4464193944,1.2823849631,1.2095487232|C,0.7529262441,1.4068471157,0.077 147484|C,1.4241000336,1.6575870544,-1.2393260591|H,3.3864819723,1.9440 507761,-2.1821971531|H,4.702990612,1.7077886483,-0.032485511|H,0.97901 76822,1.0992823738,2.1812471067|H,-0.3374999933,1.3355623455,0.0315237 644|O,3.5700931482,1.272297672,2.2648212074|O,0.7954546033,1.770212311 3,-2.2658882948||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0436315|RMSD =3.575e-009|RMSF=4.696e-005|Dipole=-0.0000114,0.0003218,0.0000205|PG=C 01 [X(C6H4O2)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:00:00 2016.