Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 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=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ 6 Ci hexadiene opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9564 0.21883 -0.14608 H 3.87301 -0.27479 -0.40744 H 2.97527 1.2933 -0.153 C 1.87012 -0.45419 0.169 H 1.89004 -1.53093 0.16487 C 0.54386 0.16984 0.52717 C -1.87012 0.45419 -0.169 H -1.89004 1.53093 -0.16487 C -2.9564 -0.21883 0.14608 H -3.87301 0.27479 0.40744 H -2.97527 -1.2933 0.153 C -0.54386 -0.16984 -0.52717 H -0.21007 0.1979 -1.49317 H -0.64938 -1.24656 -0.60316 H 0.64938 1.24656 0.60316 H 0.21007 -0.1979 1.49317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,12) 1.5525 estimate D2E/DX2 ! ! R7 R(6,15) 1.0845 estimate D2E/DX2 ! ! R8 R(6,16) 1.0862 estimate D2E/DX2 ! ! R9 R(7,8) 1.0769 estimate D2E/DX2 ! ! R10 R(7,9) 1.3161 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(9,10) 1.0734 estimate D2E/DX2 ! ! R13 R(9,11) 1.0747 estimate D2E/DX2 ! ! R14 R(12,13) 1.0862 estimate D2E/DX2 ! ! R15 R(12,14) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3103 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8664 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.823 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6747 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8069 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5103 estimate D2E/DX2 ! ! A7 A(4,6,12) 111.3548 estimate D2E/DX2 ! ! A8 A(4,6,15) 109.9806 estimate D2E/DX2 ! ! A9 A(4,6,16) 109.95 estimate D2E/DX2 ! ! A10 A(12,6,15) 109.4498 estimate D2E/DX2 ! ! A11 A(12,6,16) 108.3369 estimate D2E/DX2 ! ! A12 A(15,6,16) 107.6807 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.6747 estimate D2E/DX2 ! ! A14 A(8,7,12) 115.5103 estimate D2E/DX2 ! ! A15 A(9,7,12) 124.8069 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8664 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.823 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3103 estimate D2E/DX2 ! ! A19 A(6,12,7) 111.3548 estimate D2E/DX2 ! ! A20 A(6,12,13) 108.3369 estimate D2E/DX2 ! ! A21 A(6,12,14) 109.4498 estimate D2E/DX2 ! ! A22 A(7,12,13) 109.95 estimate D2E/DX2 ! ! A23 A(7,12,14) 109.9806 estimate D2E/DX2 ! ! A24 A(13,12,14) 107.6807 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.1747 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.0944 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.0904 estimate D2E/DX2 ! ! D5 D(1,4,6,12) 114.7146 estimate D2E/DX2 ! ! D6 D(1,4,6,15) -6.7911 estimate D2E/DX2 ! ! D7 D(1,4,6,16) -125.2006 estimate D2E/DX2 ! ! D8 D(5,4,6,12) -64.2454 estimate D2E/DX2 ! ! D9 D(5,4,6,15) 174.2489 estimate D2E/DX2 ! ! D10 D(5,4,6,16) 55.8394 estimate D2E/DX2 ! ! D11 D(4,6,12,7) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,12,13) -58.9668 estimate D2E/DX2 ! ! D13 D(4,6,12,14) 58.1858 estimate D2E/DX2 ! ! D14 D(15,6,12,7) -58.1858 estimate D2E/DX2 ! ! D15 D(15,6,12,13) 62.8474 estimate D2E/DX2 ! ! D16 D(15,6,12,14) 180.0 estimate D2E/DX2 ! ! D17 D(16,6,12,7) 58.9668 estimate D2E/DX2 ! ! D18 D(16,6,12,13) 180.0 estimate D2E/DX2 ! ! D19 D(16,6,12,14) -62.8474 estimate D2E/DX2 ! ! D20 D(8,7,9,10) 0.1747 estimate D2E/DX2 ! ! D21 D(8,7,9,11) 179.9899 estimate D2E/DX2 ! ! D22 D(12,7,9,10) 179.0944 estimate D2E/DX2 ! ! D23 D(12,7,9,11) -1.0904 estimate D2E/DX2 ! ! D24 D(8,7,12,6) 64.2454 estimate D2E/DX2 ! ! D25 D(8,7,12,13) -55.8394 estimate D2E/DX2 ! ! D26 D(8,7,12,14) -174.2489 estimate D2E/DX2 ! ! D27 D(9,7,12,6) -114.7146 estimate D2E/DX2 ! ! D28 D(9,7,12,13) 125.2006 estimate D2E/DX2 ! ! D29 D(9,7,12,14) 6.7911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956404 0.218831 -0.146080 2 1 0 3.873011 -0.274786 -0.407436 3 1 0 2.975273 1.293296 -0.153001 4 6 0 1.870117 -0.454185 0.168998 5 1 0 1.890041 -1.530930 0.164874 6 6 0 0.543859 0.169845 0.527169 7 6 0 -1.870117 0.454185 -0.168998 8 1 0 -1.890041 1.530930 -0.164874 9 6 0 -2.956404 -0.218831 0.146080 10 1 0 -3.873011 0.274786 0.407436 11 1 0 -2.975273 -1.293296 0.153001 12 6 0 -0.543859 -0.169845 -0.527169 13 1 0 -0.210074 0.197900 -1.493166 14 1 0 -0.649381 -1.246558 -0.603156 15 1 0 0.649381 1.246558 0.603156 16 1 0 0.210074 -0.197900 1.493166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073374 0.000000 3 H 1.074653 1.824706 0.000000 4 C 1.316148 2.091899 2.092545 0.000000 5 H 2.072556 2.416113 3.042207 1.076937 0.000000 6 C 2.505203 3.486321 2.763431 1.508861 2.199113 7 C 4.832311 5.794115 4.917537 3.863772 4.265085 8 H 5.020955 6.044188 4.871129 4.265085 4.875731 9 C 5.936178 6.852037 6.128684 4.832311 5.020955 10 H 6.852037 7.808129 6.946253 5.794115 6.044188 11 H 6.128684 6.946253 6.495621 4.917537 4.871129 12 C 3.542335 4.419738 3.829500 2.528394 2.873212 13 H 3.441172 4.251332 3.625241 2.741387 3.185661 14 H 3.918925 4.629760 4.448777 2.751717 2.668222 15 H 2.634375 3.705073 2.446166 2.138040 3.073396 16 H 3.225388 4.127385 3.546810 2.138890 2.522622 6 7 8 9 10 6 C 0.000000 7 C 2.528394 0.000000 8 H 2.873212 1.076937 0.000000 9 C 3.542335 1.316148 2.072556 0.000000 10 H 4.419738 2.091899 2.416113 1.073374 0.000000 11 H 3.829500 2.092545 3.042207 1.074653 1.824706 12 C 1.552464 1.508861 2.199113 2.505203 3.486321 13 H 2.156608 2.138890 2.522622 3.225388 4.127385 14 H 2.169712 2.138040 3.073396 2.634375 3.705073 15 H 1.084537 2.751717 2.668222 3.918925 4.629760 16 H 1.086186 2.741387 3.185661 3.441172 4.251332 11 12 13 14 15 11 H 0.000000 12 C 2.763431 0.000000 13 H 3.546810 1.086186 0.000000 14 H 2.446166 1.084537 1.752589 0.000000 15 H 4.448777 2.169712 2.496580 3.059019 0.000000 16 H 3.625241 2.156608 3.041606 2.496580 1.752589 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956404 0.218831 -0.146080 2 1 0 3.873011 -0.274786 -0.407436 3 1 0 2.975273 1.293296 -0.153001 4 6 0 1.870117 -0.454185 0.168998 5 1 0 1.890041 -1.530930 0.164874 6 6 0 0.543859 0.169845 0.527169 7 6 0 -1.870117 0.454185 -0.168998 8 1 0 -1.890041 1.530930 -0.164874 9 6 0 -2.956404 -0.218831 0.146080 10 1 0 -3.873011 0.274786 0.407436 11 1 0 -2.975273 -1.293296 0.153001 12 6 0 -0.543859 -0.169845 -0.527169 13 1 0 -0.210074 0.197900 -1.493166 14 1 0 -0.649381 -1.246558 -0.603156 15 1 0 0.649381 1.246558 0.603156 16 1 0 0.210074 -0.197900 1.493166 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9098646 1.3638732 1.3466231 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976381090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.13D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -234.557126868 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17863 -10.17852 -10.16620 Alpha occ. eigenvalues -- -10.16620 -0.81464 -0.77662 -0.71656 -0.63458 Alpha occ. eigenvalues -- -0.56065 -0.55132 -0.48190 -0.46366 -0.44490 Alpha occ. eigenvalues -- -0.40527 -0.40443 -0.38296 -0.35185 -0.34127 Alpha occ. eigenvalues -- -0.32686 -0.26399 -0.24942 Alpha virt. eigenvalues -- 0.02321 0.03303 0.11039 0.11725 0.13203 Alpha virt. eigenvalues -- 0.15040 0.15614 0.16236 0.19143 0.19226 Alpha virt. eigenvalues -- 0.19725 0.20876 0.24131 0.29810 0.31774 Alpha virt. eigenvalues -- 0.37880 0.38372 0.50819 0.52694 0.54484 Alpha virt. eigenvalues -- 0.55121 0.57357 0.59566 0.62664 0.62793 Alpha virt. eigenvalues -- 0.66328 0.67512 0.70973 0.71513 0.73281 Alpha virt. eigenvalues -- 0.77169 0.80025 0.82150 0.86079 0.88069 Alpha virt. eigenvalues -- 0.91120 0.91506 0.95367 0.96567 0.97862 Alpha virt. eigenvalues -- 0.98264 1.00358 1.01668 1.04000 1.15608 Alpha virt. eigenvalues -- 1.23488 1.24681 1.37342 1.39245 1.43281 Alpha virt. eigenvalues -- 1.62238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985739 0.367117 0.377156 0.659999 -0.047343 -0.039172 2 H 0.367117 0.584150 -0.043007 -0.026514 -0.008334 0.005277 3 H 0.377156 -0.043007 0.586812 -0.040953 0.006136 -0.012799 4 C 0.659999 -0.026514 -0.040953 4.843979 0.372561 0.350097 5 H -0.047343 -0.008334 0.006136 0.372561 0.610757 -0.054051 6 C -0.039172 0.005277 -0.012799 0.350097 -0.054051 5.131134 7 C -0.000058 0.000003 -0.000009 0.005393 0.000041 -0.046902 8 H 0.000002 0.000000 -0.000001 0.000041 0.000004 -0.001979 9 C -0.000001 0.000000 0.000000 -0.000058 0.000002 -0.002055 10 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 11 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000237 12 C -0.002055 -0.000118 0.000237 -0.046902 -0.001979 0.309569 13 H 0.002108 -0.000073 0.000114 0.000389 -0.000253 -0.046234 14 H 0.000081 0.000009 0.000021 -0.001757 0.003854 -0.041977 15 H -0.005617 0.000116 0.006368 -0.044624 0.005200 0.376198 16 H 0.001558 -0.000234 0.000212 -0.035348 -0.002631 0.367658 7 8 9 10 11 12 1 C -0.000058 0.000002 -0.000001 0.000000 0.000000 -0.002055 2 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000118 3 H -0.000009 -0.000001 0.000000 0.000000 0.000000 0.000237 4 C 0.005393 0.000041 -0.000058 0.000003 -0.000009 -0.046902 5 H 0.000041 0.000004 0.000002 0.000000 -0.000001 -0.001979 6 C -0.046902 -0.001979 -0.002055 -0.000118 0.000237 0.309569 7 C 4.843979 0.372561 0.659999 -0.026514 -0.040953 0.350097 8 H 0.372561 0.610757 -0.047343 -0.008334 0.006136 -0.054051 9 C 0.659999 -0.047343 4.985739 0.367117 0.377156 -0.039172 10 H -0.026514 -0.008334 0.367117 0.584150 -0.043007 0.005277 11 H -0.040953 0.006136 0.377156 -0.043007 0.586812 -0.012799 12 C 0.350097 -0.054051 -0.039172 0.005277 -0.012799 5.131134 13 H -0.035348 -0.002631 0.001558 -0.000234 0.000212 0.367658 14 H -0.044624 0.005200 -0.005617 0.000116 0.006368 0.376198 15 H -0.001757 0.003854 0.000081 0.000009 0.000021 -0.041977 16 H 0.000389 -0.000253 0.002108 -0.000073 0.000114 -0.046234 13 14 15 16 1 C 0.002108 0.000081 -0.005617 0.001558 2 H -0.000073 0.000009 0.000116 -0.000234 3 H 0.000114 0.000021 0.006368 0.000212 4 C 0.000389 -0.001757 -0.044624 -0.035348 5 H -0.000253 0.003854 0.005200 -0.002631 6 C -0.046234 -0.041977 0.376198 0.367658 7 C -0.035348 -0.044624 -0.001757 0.000389 8 H -0.002631 0.005200 0.003854 -0.000253 9 C 0.001558 -0.005617 0.000081 0.002108 10 H -0.000234 0.000116 0.000009 -0.000073 11 H 0.000212 0.006368 0.000021 0.000114 12 C 0.367658 0.376198 -0.041977 -0.046234 13 H 0.605666 -0.037058 -0.005063 0.006434 14 H -0.037058 0.608089 0.005576 -0.005063 15 H -0.005063 0.005576 0.608089 -0.037058 16 H 0.006434 -0.005063 -0.037058 0.605666 Mulliken charges: 1 1 C -0.299515 2 H 0.121608 3 H 0.119712 4 C -0.036298 5 H 0.116038 6 C -0.294882 7 C -0.036298 8 H 0.116038 9 C -0.299515 10 H 0.121608 11 H 0.119712 12 C -0.294882 13 H 0.142754 14 H 0.130583 15 H 0.130583 16 H 0.142754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058195 4 C 0.079740 6 C -0.021545 7 C 0.079740 9 C -0.058195 12 C -0.021545 Electronic spatial extent (au): = 908.6498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6574 YY= -35.8307 ZZ= -40.5282 XY= -0.1809 XZ= -1.1937 YZ= -0.2215 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3186 YY= 2.5081 ZZ= -2.1895 XY= -0.1809 XZ= -1.1937 YZ= -0.2215 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5147 YYYY= -99.1327 ZZZZ= -86.6881 XXXY= -6.2042 XXXZ= -27.9275 YYYX= 0.8995 YYYZ= -0.2713 ZZZX= 0.0297 ZZZY= -1.0430 XXYY= -183.2537 XXZZ= -210.5648 YYZZ= -33.2293 XXYZ= 1.0884 YYXZ= -0.3368 ZZXY= -0.0984 N-N= 2.130976381090D+02 E-N=-9.692036640085D+02 KE= 2.334757152439D+02 Symmetry AG KE= 1.183179540895D+02 Symmetry AU KE= 1.151577611544D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015587960 0.007927625 -0.004398574 2 1 0.008309998 -0.003603556 -0.002442500 3 1 0.000594981 0.009449005 -0.000097417 4 6 -0.021693300 -0.002443090 0.007919159 5 1 -0.000169300 -0.010175214 -0.000102827 6 6 0.004641538 -0.008354036 -0.009714832 7 6 0.021693300 0.002443090 -0.007919159 8 1 0.000169300 0.010175214 0.000102827 9 6 -0.015587960 -0.007927625 0.004398574 10 1 -0.008309998 0.003603556 0.002442500 11 1 -0.000594981 -0.009449005 0.000097417 12 6 -0.004641538 0.008354036 0.009714832 13 1 0.002995129 0.002023376 -0.007734013 14 1 -0.000855728 -0.008673087 -0.001293478 15 1 0.000855728 0.008673087 0.001293478 16 1 -0.002995129 -0.002023376 0.007734013 ------------------------------------------------------------------- Cartesian Forces: Max 0.021693300 RMS 0.007857874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028919255 RMS 0.006182392 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27443 0.31465 0.31465 Eigenvalues --- 0.35257 0.35257 0.35452 0.35452 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-5.34415198D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03029147 RMS(Int)= 0.00009859 Iteration 2 RMS(Cart)= 0.00009871 RMS(Int)= 0.00001717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001717 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00935 0.00000 0.02503 0.02503 2.05342 R2 2.03080 0.00946 0.00000 0.02544 0.02544 2.05624 R3 2.48716 0.02892 0.00000 0.04559 0.04559 2.53275 R4 2.03512 0.01017 0.00000 0.02756 0.02756 2.06268 R5 2.85133 0.00163 0.00000 0.00508 0.00508 2.85642 R6 2.93373 0.00360 0.00000 0.01289 0.01289 2.94662 R7 2.04948 0.00878 0.00000 0.02441 0.02441 2.07389 R8 2.05259 0.00848 0.00000 0.02370 0.02370 2.07630 R9 2.03512 0.01017 0.00000 0.02756 0.02756 2.06268 R10 2.48716 0.02892 0.00000 0.04559 0.04559 2.53275 R11 2.85133 0.00163 0.00000 0.00508 0.00508 2.85642 R12 2.02838 0.00935 0.00000 0.02503 0.02503 2.05342 R13 2.03080 0.00946 0.00000 0.02544 0.02544 2.05624 R14 2.05259 0.00848 0.00000 0.02370 0.02370 2.07630 R15 2.04948 0.00878 0.00000 0.02441 0.02441 2.07389 A1 2.03000 -0.00082 0.00000 -0.00493 -0.00493 2.02507 A2 2.12697 0.00077 0.00000 0.00468 0.00468 2.13165 A3 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A4 2.08872 -0.00051 0.00000 -0.00175 -0.00175 2.08697 A5 2.17829 0.00170 0.00000 0.00753 0.00753 2.18582 A6 2.01604 -0.00118 0.00000 -0.00580 -0.00580 2.01024 A7 1.94351 0.00349 0.00000 0.01837 0.01833 1.96184 A8 1.91952 -0.00123 0.00000 -0.00414 -0.00419 1.91534 A9 1.91899 -0.00055 0.00000 0.00083 0.00082 1.91981 A10 1.91026 -0.00057 0.00000 -0.00046 -0.00049 1.90977 A11 1.89084 -0.00126 0.00000 -0.00580 -0.00584 1.88499 A12 1.87938 0.00001 0.00000 -0.00975 -0.00978 1.86960 A13 2.08872 -0.00051 0.00000 -0.00175 -0.00175 2.08697 A14 2.01604 -0.00118 0.00000 -0.00580 -0.00580 2.01024 A15 2.17829 0.00170 0.00000 0.00753 0.00753 2.18582 A16 2.12697 0.00077 0.00000 0.00468 0.00468 2.13165 A17 2.12621 0.00004 0.00000 0.00025 0.00025 2.12646 A18 2.03000 -0.00082 0.00000 -0.00493 -0.00493 2.02507 A19 1.94351 0.00349 0.00000 0.01837 0.01833 1.96184 A20 1.89084 -0.00126 0.00000 -0.00580 -0.00584 1.88499 A21 1.91026 -0.00057 0.00000 -0.00046 -0.00049 1.90977 A22 1.91899 -0.00055 0.00000 0.00083 0.00082 1.91981 A23 1.91952 -0.00123 0.00000 -0.00414 -0.00419 1.91534 A24 1.87938 0.00001 0.00000 -0.00975 -0.00978 1.86960 D1 -0.00305 0.00005 0.00000 0.00112 0.00112 -0.00193 D2 -3.12579 0.00007 0.00000 0.00202 0.00202 -3.12376 D3 -3.14142 0.00006 0.00000 0.00148 0.00148 -3.13994 D4 0.01903 0.00008 0.00000 0.00238 0.00238 0.02141 D5 2.00215 0.00027 0.00000 0.01116 0.01114 2.01328 D6 -0.11853 -0.00050 0.00000 0.00233 0.00234 -0.11619 D7 -2.18516 0.00058 0.00000 0.01631 0.01632 -2.16884 D8 -1.12129 0.00028 0.00000 0.01200 0.01198 -1.10932 D9 3.04122 -0.00049 0.00000 0.00317 0.00318 3.04439 D10 0.97458 0.00059 0.00000 0.01715 0.01716 0.99175 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02916 0.00066 0.00000 0.00865 0.00863 -1.02054 D13 1.01553 -0.00036 0.00000 -0.00655 -0.00657 1.00896 D14 -1.01553 0.00036 0.00000 0.00655 0.00657 -1.00896 D15 1.09689 0.00102 0.00000 0.01521 0.01520 1.11210 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02916 -0.00066 0.00000 -0.00865 -0.00863 1.02054 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.09689 -0.00102 0.00000 -0.01521 -0.01520 -1.11210 D20 0.00305 -0.00005 0.00000 -0.00112 -0.00112 0.00193 D21 3.14142 -0.00006 0.00000 -0.00148 -0.00148 3.13994 D22 3.12579 -0.00007 0.00000 -0.00202 -0.00202 3.12376 D23 -0.01903 -0.00008 0.00000 -0.00238 -0.00238 -0.02141 D24 1.12129 -0.00028 0.00000 -0.01200 -0.01198 1.10932 D25 -0.97458 -0.00059 0.00000 -0.01715 -0.01716 -0.99175 D26 -3.04122 0.00049 0.00000 -0.00317 -0.00318 -3.04439 D27 -2.00215 -0.00027 0.00000 -0.01116 -0.01114 -2.01328 D28 2.18516 -0.00058 0.00000 -0.01631 -0.01632 2.16884 D29 0.11853 0.00050 0.00000 -0.00233 -0.00234 0.11619 Item Value Threshold Converged? Maximum Force 0.028919 0.000450 NO RMS Force 0.006182 0.000300 NO Maximum Displacement 0.100458 0.001800 NO RMS Displacement 0.030283 0.001200 NO Predicted change in Energy=-2.710693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998096 0.224930 -0.145671 2 1 0 3.926170 -0.275564 -0.408217 3 1 0 3.024797 1.312712 -0.148786 4 6 0 1.885897 -0.454095 0.167808 5 1 0 1.900999 -1.545489 0.160652 6 6 0 0.554609 0.168306 0.521463 7 6 0 -1.885897 0.454095 -0.167808 8 1 0 -1.900999 1.545489 -0.160652 9 6 0 -2.998096 -0.224930 0.145671 10 1 0 -3.926170 0.275564 0.408217 11 1 0 -3.024797 -1.312712 0.148786 12 6 0 -0.554609 -0.168306 -0.521463 13 1 0 -0.219198 0.194285 -1.502907 14 1 0 -0.663696 -1.257534 -0.599478 15 1 0 0.663696 1.257534 0.599478 16 1 0 0.219198 -0.194285 1.502907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086622 0.000000 3 H 1.088114 1.844559 0.000000 4 C 1.340272 2.127532 2.125778 0.000000 5 H 2.105193 2.457161 3.086744 1.091522 0.000000 6 C 2.533556 3.525444 2.803699 1.511550 2.209083 7 C 4.889417 5.862622 4.985229 3.894083 4.294975 8 H 5.073976 6.110109 4.931308 4.294975 4.910456 9 C 6.020097 6.946569 6.223045 4.889417 5.073976 10 H 6.946569 7.913884 7.049956 5.862622 6.110109 11 H 6.223045 7.049956 6.601439 4.985229 4.931308 12 C 3.594101 4.483493 3.891587 2.552026 2.896882 13 H 3.491993 4.313141 3.688906 2.764618 3.207722 14 H 3.976476 4.697629 4.518216 2.781127 2.690423 15 H 2.659124 3.742937 2.477447 2.147042 3.095227 16 H 3.258193 4.171408 3.587550 2.151250 2.540838 6 7 8 9 10 6 C 0.000000 7 C 2.552026 0.000000 8 H 2.896882 1.091522 0.000000 9 C 3.594101 1.340272 2.105193 0.000000 10 H 4.483493 2.127532 2.457161 1.086622 0.000000 11 H 3.891587 2.125778 3.086744 1.088114 1.844559 12 C 1.559283 1.511550 2.209083 2.533556 3.525444 13 H 2.167378 2.151250 2.540838 3.258193 4.171408 14 H 2.184902 2.147042 3.095227 2.659124 3.742937 15 H 1.097454 2.781127 2.690423 3.976476 4.697629 16 H 1.098729 2.764618 3.207722 3.491993 4.313141 11 12 13 14 15 11 H 0.000000 12 C 2.803699 0.000000 13 H 3.587550 1.098729 0.000000 14 H 2.477447 1.097454 1.766789 0.000000 15 H 4.518216 2.184902 2.515954 3.086266 0.000000 16 H 3.688906 2.167378 3.062368 2.515954 1.766789 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998096 0.224930 -0.145671 2 1 0 3.926170 -0.275564 -0.408217 3 1 0 3.024797 1.312712 -0.148786 4 6 0 1.885897 -0.454095 0.167808 5 1 0 1.900999 -1.545489 0.160652 6 6 0 0.554609 0.168306 0.521463 7 6 0 -1.885897 0.454095 -0.167808 8 1 0 -1.900999 1.545489 -0.160652 9 6 0 -2.998096 -0.224930 0.145671 10 1 0 -3.926170 0.275564 0.408217 11 1 0 -3.024797 -1.312712 0.148786 12 6 0 -0.554609 -0.168306 -0.521463 13 1 0 -0.219198 0.194285 -1.502907 14 1 0 -0.663696 -1.257534 -0.599478 15 1 0 0.663696 1.257534 0.599478 16 1 0 0.219198 -0.194285 1.502907 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8148485 1.3311385 1.3132916 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8381361755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 -0.000146 -0.000303 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -234.559606382 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001382647 -0.001219845 0.000513856 2 1 -0.000480743 -0.000194465 0.000312153 3 1 -0.000462059 -0.000177614 0.000048726 4 6 -0.000542629 0.001828194 -0.000046157 5 1 0.000738814 -0.000001710 -0.000402450 6 6 0.001446068 -0.001226619 -0.002353187 7 6 0.000542629 -0.001828194 0.000046157 8 1 -0.000738814 0.000001710 0.000402450 9 6 0.001382647 0.001219845 -0.000513856 10 1 0.000480743 0.000194465 -0.000312153 11 1 0.000462059 0.000177614 -0.000048726 12 6 -0.001446068 0.001226619 0.002353187 13 1 0.000003307 -0.000181931 -0.000651084 14 1 0.000289174 -0.000532494 -0.000258119 15 1 -0.000289174 0.000532494 0.000258119 16 1 -0.000003307 0.000181931 0.000651084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353187 RMS 0.000881482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940786 RMS 0.000713909 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-03 DEPred=-2.71D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6020D-01 Trust test= 9.15D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04076 Eigenvalues --- 0.04077 0.05390 0.05419 0.09268 0.09268 Eigenvalues --- 0.12800 0.12815 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16069 0.21942 0.21957 Eigenvalues --- 0.22000 0.22096 0.27564 0.31202 0.31465 Eigenvalues --- 0.34729 0.35257 0.35367 0.35452 0.36356 Eigenvalues --- 0.36367 0.36648 0.36680 0.36807 0.37121 Eigenvalues --- 0.62901 0.68078 RFO step: Lambda=-9.61648416D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05378. Iteration 1 RMS(Cart)= 0.00821747 RMS(Int)= 0.00002628 Iteration 2 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 ClnCor: largest displacement from symmetrization is 8.83D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 -0.00040 -0.00135 0.00068 -0.00066 2.05276 R2 2.05624 -0.00019 -0.00137 0.00124 -0.00013 2.05611 R3 2.53275 -0.00294 -0.00245 -0.00128 -0.00373 2.52901 R4 2.06268 0.00001 -0.00148 0.00191 0.00043 2.06311 R5 2.85642 -0.00207 -0.00027 -0.00588 -0.00616 2.85026 R6 2.94662 -0.00144 -0.00069 -0.00408 -0.00477 2.94185 R7 2.07389 0.00052 -0.00131 0.00304 0.00173 2.07562 R8 2.07630 0.00052 -0.00127 0.00301 0.00174 2.07804 R9 2.06268 0.00001 -0.00148 0.00191 0.00043 2.06311 R10 2.53275 -0.00294 -0.00245 -0.00128 -0.00373 2.52901 R11 2.85642 -0.00207 -0.00027 -0.00588 -0.00616 2.85026 R12 2.05342 -0.00040 -0.00135 0.00068 -0.00066 2.05276 R13 2.05624 -0.00019 -0.00137 0.00124 -0.00013 2.05611 R14 2.07630 0.00052 -0.00127 0.00301 0.00174 2.07804 R15 2.07389 0.00052 -0.00131 0.00304 0.00173 2.07562 A1 2.02507 0.00060 0.00027 0.00323 0.00349 2.02856 A2 2.13165 -0.00027 -0.00025 -0.00129 -0.00155 2.13011 A3 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12451 A4 2.08697 -0.00065 0.00009 -0.00423 -0.00414 2.08283 A5 2.18582 -0.00040 -0.00040 -0.00119 -0.00159 2.18423 A6 2.01024 0.00104 0.00031 0.00548 0.00579 2.01603 A7 1.96184 -0.00007 -0.00099 0.00161 0.00062 1.96246 A8 1.91534 0.00026 0.00023 0.00247 0.00270 1.91803 A9 1.91981 -0.00007 -0.00004 -0.00061 -0.00066 1.91916 A10 1.90977 -0.00008 0.00003 -0.00024 -0.00021 1.90956 A11 1.88499 0.00017 0.00031 0.00044 0.00075 1.88575 A12 1.86960 -0.00022 0.00053 -0.00399 -0.00346 1.86615 A13 2.08697 -0.00065 0.00009 -0.00423 -0.00414 2.08283 A14 2.01024 0.00104 0.00031 0.00548 0.00579 2.01603 A15 2.18582 -0.00040 -0.00040 -0.00119 -0.00159 2.18423 A16 2.13165 -0.00027 -0.00025 -0.00129 -0.00155 2.13011 A17 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12451 A18 2.02507 0.00060 0.00027 0.00323 0.00349 2.02856 A19 1.96184 -0.00007 -0.00099 0.00161 0.00062 1.96246 A20 1.88499 0.00017 0.00031 0.00044 0.00075 1.88575 A21 1.90977 -0.00008 0.00003 -0.00024 -0.00021 1.90956 A22 1.91981 -0.00007 -0.00004 -0.00061 -0.00066 1.91916 A23 1.91534 0.00026 0.00023 0.00247 0.00270 1.91803 A24 1.86960 -0.00022 0.00053 -0.00399 -0.00346 1.86615 D1 -0.00193 -0.00011 -0.00006 -0.00228 -0.00235 -0.00428 D2 -3.12376 -0.00019 -0.00011 -0.00632 -0.00643 -3.13019 D3 -3.13994 -0.00003 -0.00008 0.00012 0.00003 -3.13991 D4 0.02141 -0.00011 -0.00013 -0.00392 -0.00404 0.01737 D5 2.01328 0.00011 -0.00060 0.01736 0.01677 2.03006 D6 -0.11619 0.00007 -0.00013 0.01481 0.01469 -0.10150 D7 -2.16884 0.00023 -0.00088 0.01856 0.01769 -2.15115 D8 -1.10932 0.00005 -0.00064 0.01358 0.01293 -1.09639 D9 3.04439 0.00001 -0.00017 0.01103 0.01085 3.05524 D10 0.99175 0.00017 -0.00092 0.01478 0.01385 1.00559 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02054 -0.00002 -0.00046 0.00055 0.00009 -1.02045 D13 1.00896 -0.00022 0.00035 -0.00407 -0.00372 1.00524 D14 -1.00896 0.00022 -0.00035 0.00407 0.00372 -1.00524 D15 1.11210 0.00021 -0.00082 0.00462 0.00381 1.11590 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02054 0.00002 0.00046 -0.00055 -0.00009 1.02045 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11210 -0.00021 0.00082 -0.00462 -0.00381 -1.11590 D20 0.00193 0.00011 0.00006 0.00228 0.00235 0.00428 D21 3.13994 0.00003 0.00008 -0.00012 -0.00003 3.13991 D22 3.12376 0.00019 0.00011 0.00632 0.00643 3.13019 D23 -0.02141 0.00011 0.00013 0.00392 0.00404 -0.01737 D24 1.10932 -0.00005 0.00064 -0.01358 -0.01293 1.09639 D25 -0.99175 -0.00017 0.00092 -0.01478 -0.01385 -1.00559 D26 -3.04439 -0.00001 0.00017 -0.01103 -0.01085 -3.05524 D27 -2.01328 -0.00011 0.00060 -0.01736 -0.01677 -2.03006 D28 2.16884 -0.00023 0.00088 -0.01856 -0.01769 2.15115 D29 0.11619 -0.00007 0.00013 -0.01481 -0.01469 0.10150 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.024270 0.001800 NO RMS Displacement 0.008222 0.001200 NO Predicted change in Energy=-5.802589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996183 0.224527 -0.143210 2 1 0 3.923960 -0.277725 -0.401970 3 1 0 3.022886 1.312243 -0.140098 4 6 0 1.883035 -0.452971 0.161644 5 1 0 1.900483 -1.544494 0.147809 6 6 0 0.556546 0.171030 0.516603 7 6 0 -1.883035 0.452971 -0.161644 8 1 0 -1.900483 1.544494 -0.147809 9 6 0 -2.996183 -0.224527 0.143210 10 1 0 -3.923960 0.277725 0.401970 11 1 0 -3.022886 -1.312243 0.140098 12 6 0 -0.556546 -0.171030 -0.516603 13 1 0 -0.226390 0.184778 -1.503328 14 1 0 -0.664131 -1.261677 -0.589588 15 1 0 0.664131 1.261677 0.589588 16 1 0 0.226390 -0.184778 1.503328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086271 0.000000 3 H 1.088048 1.846215 0.000000 4 C 1.338296 2.124558 2.122802 0.000000 5 H 2.101115 2.449780 3.082795 1.091750 0.000000 6 C 2.527853 3.519181 2.795792 1.508292 2.210248 7 C 4.884598 5.857719 4.980650 3.886970 4.289597 8 H 5.071456 6.108127 4.928850 4.289597 4.906789 9 C 6.015989 6.941789 6.218610 4.884598 5.071456 10 H 6.941789 7.908521 7.044341 5.857719 6.108127 11 H 6.218610 7.044341 6.596802 4.980650 4.928850 12 C 3.594130 4.483243 3.892838 2.547758 2.892204 13 H 3.498067 4.318831 3.699644 2.761980 3.200035 14 H 3.975670 4.696162 4.518982 2.776042 2.683465 15 H 2.655398 3.738908 2.469560 2.146831 3.098117 16 H 3.248133 4.160628 3.572438 2.148608 2.547321 6 7 8 9 10 6 C 0.000000 7 C 2.547758 0.000000 8 H 2.892204 1.091750 0.000000 9 C 3.594130 1.338296 2.101115 0.000000 10 H 4.483243 2.124558 2.449780 1.086271 0.000000 11 H 3.892838 2.122802 3.082795 1.088048 1.846215 12 C 1.556758 1.508292 2.210248 2.527853 3.519181 13 H 2.166403 2.148608 2.547321 3.248133 4.160628 14 H 2.183200 2.146831 3.098117 2.655398 3.738908 15 H 1.098368 2.776042 2.683465 3.975670 4.696162 16 H 1.099649 2.761980 3.200035 3.498067 4.318831 11 12 13 14 15 11 H 0.000000 12 C 2.795792 0.000000 13 H 3.572438 1.099649 0.000000 14 H 2.469560 1.098368 1.766004 0.000000 15 H 4.518982 2.183200 2.516553 3.085782 0.000000 16 H 3.699644 2.166403 3.062933 2.516553 1.766004 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996183 0.224527 -0.143210 2 1 0 3.923960 -0.277725 -0.401970 3 1 0 3.022886 1.312243 -0.140098 4 6 0 1.883035 -0.452971 0.161644 5 1 0 1.900483 -1.544494 0.147809 6 6 0 0.556546 0.171030 0.516603 7 6 0 -1.883035 0.452971 -0.161644 8 1 0 -1.900483 1.544494 -0.147809 9 6 0 -2.996183 -0.224527 0.143210 10 1 0 -3.923960 0.277725 0.401970 11 1 0 -3.022886 -1.312243 0.140098 12 6 0 -0.556546 -0.171030 -0.516603 13 1 0 -0.226390 0.184778 -1.503328 14 1 0 -0.664131 -1.261677 -0.589588 15 1 0 0.664131 1.261677 0.589588 16 1 0 0.226390 -0.184778 1.503328 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9291093 1.3338022 1.3151628 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0798972135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000176 -0.000027 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -234.559677839 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000274292 -0.000082685 0.000135530 2 1 -0.000182517 0.000022749 0.000057277 3 1 -0.000093138 -0.000149555 -0.000036192 4 6 -0.000346469 0.000370752 0.000217011 5 1 0.000106749 0.000112716 -0.000195310 6 6 0.000368186 -0.000578573 -0.000882808 7 6 0.000346469 -0.000370752 -0.000217011 8 1 -0.000106749 -0.000112716 0.000195310 9 6 -0.000274292 0.000082685 -0.000135530 10 1 0.000182517 -0.000022749 -0.000057277 11 1 0.000093138 0.000149555 0.000036192 12 6 -0.000368186 0.000578573 0.000882808 13 1 0.000010265 -0.000189282 -0.000218382 14 1 0.000024875 0.000011966 -0.000075540 15 1 -0.000024875 -0.000011966 0.000075540 16 1 -0.000010265 0.000189282 0.000218382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882808 RMS 0.000279620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367351 RMS 0.000135083 Search for a local minimum. Step number 3 out of a maximum of 78 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 DE= -7.15D-05 DEPred=-5.80D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 6.0579D-01 1.6651D-01 Trust test= 1.23D+00 RLast= 5.55D-02 DXMaxT set to 3.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00501 0.00649 0.01711 0.01715 Eigenvalues --- 0.03162 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04080 0.05121 0.05415 0.09275 0.09279 Eigenvalues --- 0.12809 0.12909 0.15427 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21818 0.21950 Eigenvalues --- 0.22000 0.22677 0.27598 0.31153 0.31465 Eigenvalues --- 0.34843 0.35257 0.35452 0.35503 0.36367 Eigenvalues --- 0.36370 0.36648 0.36666 0.36807 0.36825 Eigenvalues --- 0.62901 0.69805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.39148419D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33549 -0.33549 Iteration 1 RMS(Cart)= 0.01064734 RMS(Int)= 0.00004048 Iteration 2 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 7.72D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 R2 2.05611 -0.00015 -0.00004 -0.00036 -0.00040 2.05571 R3 2.52901 -0.00014 -0.00125 0.00065 -0.00061 2.52841 R4 2.06311 -0.00011 0.00014 -0.00028 -0.00014 2.06297 R5 2.85026 -0.00037 -0.00207 -0.00053 -0.00260 2.84766 R6 2.94185 -0.00023 -0.00160 -0.00029 -0.00189 2.93996 R7 2.07562 -0.00001 0.00058 -0.00015 0.00043 2.07604 R8 2.07804 0.00014 0.00058 0.00041 0.00099 2.07903 R9 2.06311 -0.00011 0.00014 -0.00028 -0.00014 2.06297 R10 2.52901 -0.00014 -0.00125 0.00065 -0.00061 2.52841 R11 2.85026 -0.00037 -0.00207 -0.00053 -0.00260 2.84766 R12 2.05276 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 R13 2.05611 -0.00015 -0.00004 -0.00036 -0.00040 2.05571 R14 2.07804 0.00014 0.00058 0.00041 0.00099 2.07903 R15 2.07562 -0.00001 0.00058 -0.00015 0.00043 2.07604 A1 2.02856 0.00010 0.00117 0.00024 0.00141 2.02997 A2 2.13011 -0.00004 -0.00052 -0.00006 -0.00058 2.12953 A3 2.12451 -0.00006 -0.00066 -0.00017 -0.00083 2.12368 A4 2.08283 -0.00024 -0.00139 -0.00115 -0.00254 2.08030 A5 2.18423 0.00015 -0.00053 0.00123 0.00070 2.18493 A6 2.01603 0.00009 0.00194 -0.00009 0.00185 2.01788 A7 1.96246 0.00034 0.00021 0.00277 0.00297 1.96543 A8 1.91803 -0.00012 0.00090 -0.00111 -0.00021 1.91782 A9 1.91916 -0.00006 -0.00022 0.00036 0.00013 1.91929 A10 1.90956 -0.00004 -0.00007 0.00017 0.00009 1.90965 A11 1.88575 -0.00007 0.00025 -0.00020 0.00005 1.88580 A12 1.86615 -0.00006 -0.00116 -0.00221 -0.00337 1.86278 A13 2.08283 -0.00024 -0.00139 -0.00115 -0.00254 2.08030 A14 2.01603 0.00009 0.00194 -0.00009 0.00185 2.01788 A15 2.18423 0.00015 -0.00053 0.00123 0.00070 2.18493 A16 2.13011 -0.00004 -0.00052 -0.00006 -0.00058 2.12953 A17 2.12451 -0.00006 -0.00066 -0.00017 -0.00083 2.12368 A18 2.02856 0.00010 0.00117 0.00024 0.00141 2.02997 A19 1.96246 0.00034 0.00021 0.00277 0.00297 1.96543 A20 1.88575 -0.00007 0.00025 -0.00020 0.00005 1.88580 A21 1.90956 -0.00004 -0.00007 0.00017 0.00009 1.90965 A22 1.91916 -0.00006 -0.00022 0.00036 0.00013 1.91929 A23 1.91803 -0.00012 0.00090 -0.00111 -0.00021 1.91782 A24 1.86615 -0.00006 -0.00116 -0.00221 -0.00337 1.86278 D1 -0.00428 0.00000 -0.00079 0.00030 -0.00049 -0.00478 D2 -3.13019 -0.00001 -0.00216 0.00066 -0.00149 -3.13168 D3 -3.13991 -0.00005 0.00001 -0.00199 -0.00199 3.14129 D4 0.01737 -0.00005 -0.00136 -0.00163 -0.00298 0.01439 D5 2.03006 0.00009 0.00563 0.01428 0.01991 2.04996 D6 -0.10150 -0.00001 0.00493 0.01296 0.01789 -0.08361 D7 -2.15115 0.00018 0.00593 0.01611 0.02205 -2.12910 D8 -1.09639 0.00009 0.00434 0.01464 0.01898 -1.07741 D9 3.05524 -0.00001 0.00364 0.01332 0.01696 3.07221 D10 1.00559 0.00017 0.00465 0.01647 0.02112 1.02671 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02045 0.00009 0.00003 0.00207 0.00210 -1.01835 D13 1.00524 -0.00005 -0.00125 -0.00057 -0.00182 1.00342 D14 -1.00524 0.00005 0.00125 0.00057 0.00182 -1.00342 D15 1.11590 0.00013 0.00128 0.00264 0.00392 1.11982 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.02045 -0.00009 -0.00003 -0.00207 -0.00210 1.01835 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11590 -0.00013 -0.00128 -0.00264 -0.00392 -1.11982 D20 0.00428 0.00000 0.00079 -0.00030 0.00049 0.00478 D21 3.13991 0.00005 -0.00001 0.00199 0.00199 -3.14129 D22 3.13019 0.00001 0.00216 -0.00066 0.00149 3.13168 D23 -0.01737 0.00005 0.00136 0.00163 0.00298 -0.01439 D24 1.09639 -0.00009 -0.00434 -0.01464 -0.01898 1.07741 D25 -1.00559 -0.00017 -0.00465 -0.01647 -0.02112 -1.02671 D26 -3.05524 0.00001 -0.00364 -0.01332 -0.01696 -3.07221 D27 -2.03006 -0.00009 -0.00563 -0.01428 -0.01991 -2.04996 D28 2.15115 -0.00018 -0.00593 -0.01611 -0.02205 2.12910 D29 0.10150 0.00001 -0.00493 -0.01296 -0.01789 0.08361 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.029792 0.001800 NO RMS Displacement 0.010642 0.001200 NO Predicted change in Energy=-1.552510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001071 0.224972 -0.138915 2 1 0 3.927480 -0.279284 -0.397350 3 1 0 3.030761 1.312348 -0.128218 4 6 0 1.884207 -0.450356 0.155575 5 1 0 1.900009 -1.541666 0.132044 6 6 0 0.559842 0.174514 0.511096 7 6 0 -1.884207 0.450356 -0.155575 8 1 0 -1.900009 1.541666 -0.132044 9 6 0 -3.001071 -0.224972 0.138915 10 1 0 -3.927480 0.279284 0.397350 11 1 0 -3.030761 -1.312348 0.128218 12 6 0 -0.559842 -0.174514 -0.511096 13 1 0 -0.235345 0.171918 -1.503603 14 1 0 -0.667231 -1.265884 -0.576612 15 1 0 0.667231 1.265884 0.576612 16 1 0 0.235345 -0.171918 1.503603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087834 1.846572 0.000000 4 C 1.337975 2.123666 2.121851 0.000000 5 H 2.099229 2.446325 3.080865 1.091677 0.000000 6 C 2.526788 3.517413 2.794428 1.506918 2.210204 7 C 4.890502 5.862297 4.990058 3.887035 4.286159 8 H 5.074870 6.111126 4.936100 4.286159 4.900694 9 C 6.025391 6.949485 6.230385 4.890502 5.074870 10 H 6.949485 7.914792 7.054116 5.862297 6.111126 11 H 6.230385 7.054116 6.610357 4.990058 4.936100 12 C 3.602527 4.489985 3.905097 2.548316 2.886797 13 H 3.512773 4.330877 3.722863 2.762716 3.189270 14 H 3.983800 4.702858 4.530284 2.776872 2.677492 15 H 2.653731 3.737027 2.466824 2.145643 3.098341 16 H 3.241084 4.154155 3.560931 2.147895 2.555091 6 7 8 9 10 6 C 0.000000 7 C 2.548316 0.000000 8 H 2.886797 1.091677 0.000000 9 C 3.602527 1.337975 2.099229 0.000000 10 H 4.489985 2.123666 2.446325 1.085954 0.000000 11 H 3.905097 2.121851 3.080865 1.087834 1.846572 12 C 1.555760 1.506918 2.210204 2.526788 3.517413 13 H 2.165950 2.147895 2.555091 3.241084 4.154155 14 H 2.182558 2.145643 3.098341 2.653731 3.737027 15 H 1.098595 2.776872 2.677492 3.983800 4.702858 16 H 1.100174 2.762716 3.189270 3.512773 4.330877 11 12 13 14 15 11 H 0.000000 12 C 2.794428 0.000000 13 H 3.560931 1.100174 0.000000 14 H 2.466824 1.098595 1.764401 0.000000 15 H 4.530284 2.182558 2.517677 3.085540 0.000000 16 H 3.722863 2.165950 3.063178 2.517677 1.764401 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001071 0.224972 -0.138915 2 1 0 3.927480 -0.279284 -0.397350 3 1 0 3.030761 1.312348 -0.128218 4 6 0 1.884207 -0.450356 0.155575 5 1 0 1.900009 -1.541666 0.132044 6 6 0 0.559842 0.174514 0.511096 7 6 0 -1.884207 0.450356 -0.155575 8 1 0 -1.900009 1.541666 -0.132044 9 6 0 -3.001071 -0.224972 0.138915 10 1 0 -3.927480 0.279284 0.397350 11 1 0 -3.030761 -1.312348 0.128218 12 6 0 -0.559842 -0.174514 -0.511096 13 1 0 -0.235345 0.171918 -1.503603 14 1 0 -0.667231 -1.265884 -0.576612 15 1 0 0.667231 1.265884 0.576612 16 1 0 0.235345 -0.171918 1.503603 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0753588 1.3310028 1.3116156 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0766125382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000064 -0.000156 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -234.559697471 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000231296 0.000196378 0.000014865 2 1 0.000030530 0.000024737 0.000023974 3 1 0.000062869 -0.000006881 -0.000031115 4 6 0.000002846 -0.000224751 -0.000070220 5 1 -0.000119472 0.000009684 -0.000031415 6 6 -0.000327780 0.000088159 0.000075671 7 6 -0.000002846 0.000224751 0.000070220 8 1 0.000119472 -0.000009684 0.000031415 9 6 -0.000231296 -0.000196378 -0.000014865 10 1 -0.000030530 -0.000024737 -0.000023974 11 1 -0.000062869 0.000006881 0.000031115 12 6 0.000327780 -0.000088159 -0.000075671 13 1 -0.000049780 -0.000025838 0.000002325 14 1 -0.000029587 0.000055246 0.000056702 15 1 0.000029587 -0.000055246 -0.000056702 16 1 0.000049780 0.000025838 -0.000002325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327780 RMS 0.000112065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377589 RMS 0.000086312 Search for a local minimum. Step number 4 out of a maximum of 78 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= -1.96D-05 DEPred=-1.55D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 6.0579D-01 2.0693D-01 Trust test= 1.26D+00 RLast= 6.90D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00297 0.00649 0.01709 0.01711 Eigenvalues --- 0.03146 0.03198 0.03198 0.03231 0.04040 Eigenvalues --- 0.04059 0.05406 0.05433 0.09281 0.09311 Eigenvalues --- 0.12831 0.12930 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17066 0.21946 0.22000 Eigenvalues --- 0.22035 0.22469 0.27457 0.31465 0.33455 Eigenvalues --- 0.35163 0.35257 0.35452 0.35935 0.36367 Eigenvalues --- 0.36510 0.36648 0.36777 0.36807 0.37800 Eigenvalues --- 0.62901 0.71860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10181112D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46844 -0.55532 0.08688 Iteration 1 RMS(Cart)= 0.00847156 RMS(Int)= 0.00002388 Iteration 2 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 2.53D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R2 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R3 2.52841 0.00038 0.00004 0.00035 0.00039 2.52880 R4 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R5 2.84766 0.00021 -0.00068 0.00042 -0.00026 2.84740 R6 2.93996 -0.00007 -0.00047 -0.00077 -0.00124 2.93872 R7 2.07604 -0.00006 0.00005 0.00007 0.00012 2.07616 R8 2.07903 -0.00002 0.00031 0.00002 0.00033 2.07936 R9 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R10 2.52841 0.00038 0.00004 0.00035 0.00039 2.52880 R11 2.84766 0.00021 -0.00068 0.00042 -0.00026 2.84740 R12 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R13 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R14 2.07903 -0.00002 0.00031 0.00002 0.00033 2.07936 R15 2.07604 -0.00006 0.00005 0.00007 0.00012 2.07616 A1 2.02997 -0.00007 0.00036 -0.00032 0.00004 2.03000 A2 2.12953 0.00000 -0.00014 -0.00016 -0.00030 2.12923 A3 2.12368 0.00007 -0.00022 0.00047 0.00026 2.12394 A4 2.08030 0.00007 -0.00083 0.00064 -0.00019 2.08011 A5 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A6 2.01788 -0.00015 0.00036 -0.00057 -0.00020 2.01767 A7 1.96543 0.00001 0.00134 -0.00070 0.00064 1.96607 A8 1.91782 -0.00004 -0.00033 0.00011 -0.00023 1.91759 A9 1.91929 -0.00002 0.00012 -0.00046 -0.00034 1.91895 A10 1.90965 0.00002 0.00006 0.00027 0.00033 1.90998 A11 1.88580 0.00000 -0.00004 0.00030 0.00026 1.88606 A12 1.86278 0.00001 -0.00128 0.00054 -0.00073 1.86204 A13 2.08030 0.00007 -0.00083 0.00064 -0.00019 2.08011 A14 2.01788 -0.00015 0.00036 -0.00057 -0.00020 2.01767 A15 2.18493 0.00007 0.00046 -0.00005 0.00042 2.18534 A16 2.12953 0.00000 -0.00014 -0.00016 -0.00030 2.12923 A17 2.12368 0.00007 -0.00022 0.00047 0.00026 2.12394 A18 2.02997 -0.00007 0.00036 -0.00032 0.00004 2.03000 A19 1.96543 0.00001 0.00134 -0.00070 0.00064 1.96607 A20 1.88580 0.00000 -0.00004 0.00030 0.00026 1.88606 A21 1.90965 0.00002 0.00006 0.00027 0.00033 1.90998 A22 1.91929 -0.00002 0.00012 -0.00046 -0.00034 1.91895 A23 1.91782 -0.00004 -0.00033 0.00011 -0.00023 1.91759 A24 1.86278 0.00001 -0.00128 0.00054 -0.00073 1.86204 D1 -0.00478 -0.00001 -0.00003 -0.00053 -0.00055 -0.00533 D2 -3.13168 -0.00004 -0.00014 -0.00313 -0.00327 -3.13495 D3 3.14129 0.00000 -0.00093 0.00113 0.00020 3.14149 D4 0.01439 -0.00002 -0.00105 -0.00147 -0.00252 0.01187 D5 2.04996 0.00006 0.00787 0.00851 0.01637 2.06634 D6 -0.08361 0.00005 0.00711 0.00856 0.01567 -0.06794 D7 -2.12910 0.00007 0.00879 0.00811 0.01690 -2.11221 D8 -1.07741 0.00004 0.00777 0.00598 0.01375 -1.06366 D9 3.07221 0.00002 0.00700 0.00604 0.01304 3.08525 D10 1.02671 0.00004 0.00869 0.00558 0.01427 1.04098 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01835 -0.00001 0.00098 -0.00081 0.00016 -1.01819 D13 1.00342 0.00002 -0.00053 0.00015 -0.00038 1.00304 D14 -1.00342 -0.00002 0.00053 -0.00015 0.00038 -1.00304 D15 1.11982 -0.00003 0.00151 -0.00096 0.00055 1.12037 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01835 0.00001 -0.00098 0.00081 -0.00016 1.01819 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11982 0.00003 -0.00151 0.00096 -0.00055 -1.12037 D20 0.00478 0.00001 0.00003 0.00053 0.00055 0.00533 D21 -3.14129 0.00000 0.00093 -0.00113 -0.00020 -3.14149 D22 3.13168 0.00004 0.00014 0.00313 0.00327 3.13495 D23 -0.01439 0.00002 0.00105 0.00147 0.00252 -0.01187 D24 1.07741 -0.00004 -0.00777 -0.00598 -0.01375 1.06366 D25 -1.02671 -0.00004 -0.00869 -0.00558 -0.01427 -1.04098 D26 -3.07221 -0.00002 -0.00700 -0.00604 -0.01304 -3.08525 D27 -2.04996 -0.00006 -0.00787 -0.00851 -0.01637 -2.06634 D28 2.12910 -0.00007 -0.00879 -0.00811 -0.01690 2.11221 D29 0.08361 -0.00005 -0.00711 -0.00856 -0.01567 0.06794 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.022526 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-4.269361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005318 0.225582 -0.136189 2 1 0 3.931215 -0.280156 -0.393354 3 1 0 3.038453 1.312749 -0.118946 4 6 0 1.885158 -0.448264 0.149996 5 1 0 1.898067 -1.539483 0.120124 6 6 0 0.561935 0.177751 0.507171 7 6 0 -1.885158 0.448264 -0.149996 8 1 0 -1.898067 1.539483 -0.120124 9 6 0 -3.005318 -0.225582 0.136189 10 1 0 -3.931215 0.280156 0.393354 11 1 0 -3.038453 -1.312749 0.118946 12 6 0 -0.561935 -0.177751 -0.507171 13 1 0 -0.242393 0.162608 -1.503575 14 1 0 -0.669167 -1.269572 -0.566127 15 1 0 0.669167 1.269572 0.566127 16 1 0 0.242393 -0.162608 1.503575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085904 0.000000 3 H 1.087809 1.846529 0.000000 4 C 1.338181 2.123638 2.122165 0.000000 5 H 2.099322 2.446069 3.081049 1.091704 0.000000 6 C 2.527118 3.517481 2.795243 1.506781 2.209966 7 C 4.895562 5.866857 4.999024 3.887034 4.282160 8 H 5.076394 6.112795 4.941724 4.282160 4.893709 9 C 6.033696 6.956930 6.241692 4.895562 5.076394 10 H 6.956930 7.921531 7.064344 5.866857 6.112795 11 H 6.241692 7.064344 6.624093 4.999024 4.941724 12 C 3.609099 4.495757 3.916005 2.548197 2.880872 13 H 3.524391 4.341385 3.742187 2.762957 3.180421 14 H 3.990260 4.708748 4.540352 2.777040 2.671045 15 H 2.653444 3.736738 2.466719 2.145404 3.098371 16 H 3.236244 4.149646 3.553478 2.147662 2.559488 6 7 8 9 10 6 C 0.000000 7 C 2.548197 0.000000 8 H 2.880872 1.091704 0.000000 9 C 3.609099 1.338181 2.099322 0.000000 10 H 4.495757 2.123638 2.446069 1.085904 0.000000 11 H 3.916005 2.122165 3.081049 1.087809 1.846529 12 C 1.555106 1.506781 2.209966 2.527118 3.517481 13 H 2.165703 2.147662 2.559488 3.236244 4.149646 14 H 2.182275 2.145404 3.098371 2.653444 3.736738 15 H 1.098657 2.777040 2.671045 3.990260 4.708748 16 H 1.100350 2.762957 3.180421 3.524391 4.341385 11 12 13 14 15 11 H 0.000000 12 C 2.795243 0.000000 13 H 3.553478 1.100350 0.000000 14 H 2.466719 1.098657 1.764110 0.000000 15 H 4.540352 2.182275 2.517930 3.085513 0.000000 16 H 3.742187 2.165703 3.063287 2.517930 1.764110 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005318 0.225582 -0.136189 2 1 0 3.931215 -0.280156 -0.393354 3 1 0 3.038453 1.312749 -0.118946 4 6 0 1.885158 -0.448264 0.149996 5 1 0 1.898067 -1.539483 0.120124 6 6 0 0.561935 0.177751 0.507171 7 6 0 -1.885158 0.448264 -0.149996 8 1 0 -1.898067 1.539483 -0.120124 9 6 0 -3.005318 -0.225582 0.136189 10 1 0 -3.931215 0.280156 0.393354 11 1 0 -3.038453 -1.312749 0.118946 12 6 0 -0.561935 -0.177751 -0.507171 13 1 0 -0.242393 0.162608 -1.503575 14 1 0 -0.669167 -1.269572 -0.566127 15 1 0 0.669167 1.269572 0.566127 16 1 0 0.242393 -0.162608 1.503575 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1805881 1.3285674 1.3085317 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0324908026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000117 -0.000147 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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 symmetry-blocked form, NReq=5820854. 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) = -234.559703251 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010086 0.000062526 0.000067855 2 1 0.000049367 0.000016938 -0.000033329 3 1 0.000043325 0.000000720 -0.000029934 4 6 0.000283655 -0.000160009 -0.000039494 5 1 -0.000106423 0.000013943 -0.000012233 6 6 -0.000313357 0.000204297 0.000221204 7 6 -0.000283655 0.000160009 0.000039494 8 1 0.000106423 -0.000013943 0.000012233 9 6 0.000010086 -0.000062526 -0.000067855 10 1 -0.000049367 -0.000016938 0.000033329 11 1 -0.000043325 -0.000000720 0.000029934 12 6 0.000313357 -0.000204297 -0.000221204 13 1 -0.000061834 0.000016866 0.000057319 14 1 -0.000028150 0.000069806 0.000057991 15 1 0.000028150 -0.000069806 -0.000057991 16 1 0.000061834 -0.000016866 -0.000057319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313357 RMS 0.000118989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266548 RMS 0.000062681 Search for a local minimum. Step number 5 out of a maximum of 78 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= -5.78D-06 DEPred=-4.27D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 6.0579D-01 1.5775D-01 Trust test= 1.35D+00 RLast= 5.26D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00649 0.01708 0.01759 Eigenvalues --- 0.03147 0.03198 0.03198 0.03308 0.04034 Eigenvalues --- 0.04053 0.05404 0.05611 0.09253 0.09320 Eigenvalues --- 0.12836 0.12965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16818 0.21945 0.22000 Eigenvalues --- 0.22029 0.22797 0.27676 0.31465 0.33774 Eigenvalues --- 0.35257 0.35303 0.35452 0.36129 0.36367 Eigenvalues --- 0.36570 0.36648 0.36807 0.37015 0.37829 Eigenvalues --- 0.62901 0.68406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.28338437D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41326 -0.40528 -0.09066 0.08268 Iteration 1 RMS(Cart)= 0.00381816 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 7.75D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R2 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R3 2.52880 0.00011 0.00047 -0.00036 0.00011 2.52890 R4 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R5 2.84740 0.00027 0.00038 0.00041 0.00079 2.84820 R6 2.93872 0.00008 -0.00013 0.00003 -0.00010 2.93862 R7 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07600 R8 2.07936 -0.00006 0.00000 -0.00010 -0.00010 2.07926 R9 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06300 R10 2.52880 0.00011 0.00047 -0.00036 0.00011 2.52890 R11 2.84740 0.00027 0.00038 0.00041 0.00079 2.84820 R12 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R13 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R14 2.07936 -0.00006 0.00000 -0.00010 -0.00010 2.07926 R15 2.07616 -0.00007 -0.00009 -0.00007 -0.00016 2.07600 A1 2.03000 -0.00006 -0.00026 -0.00008 -0.00034 2.02966 A2 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A3 2.12394 0.00004 0.00026 0.00003 0.00029 2.12423 A4 2.08011 0.00009 0.00025 0.00029 0.00054 2.08065 A5 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A6 2.01767 -0.00012 -0.00055 -0.00016 -0.00071 2.01697 A7 1.96607 0.00000 0.00024 -0.00023 0.00001 1.96608 A8 1.91759 -0.00002 -0.00032 0.00004 -0.00027 1.91732 A9 1.91895 -0.00003 -0.00008 -0.00053 -0.00062 1.91834 A10 1.90998 0.00001 0.00016 0.00006 0.00022 1.91020 A11 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A12 1.86204 0.00003 -0.00004 0.00041 0.00036 1.86241 A13 2.08011 0.00009 0.00025 0.00029 0.00054 2.08065 A14 2.01767 -0.00012 -0.00055 -0.00016 -0.00071 2.01697 A15 2.18534 0.00003 0.00031 -0.00015 0.00016 2.18551 A16 2.12923 0.00002 0.00000 0.00006 0.00006 2.12929 A17 2.12394 0.00004 0.00026 0.00003 0.00029 2.12423 A18 2.03000 -0.00006 -0.00026 -0.00008 -0.00034 2.02966 A19 1.96607 0.00000 0.00024 -0.00023 0.00001 1.96608 A20 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A21 1.90998 0.00001 0.00016 0.00006 0.00022 1.91020 A22 1.91895 -0.00003 -0.00008 -0.00053 -0.00062 1.91834 A23 1.91759 -0.00002 -0.00032 0.00004 -0.00027 1.91732 A24 1.86204 0.00003 -0.00004 0.00041 0.00036 1.86241 D1 -0.00533 0.00001 -0.00004 0.00008 0.00004 -0.00528 D2 -3.13495 0.00002 -0.00083 0.00111 0.00028 -3.13467 D3 3.14149 -0.00002 0.00006 -0.00114 -0.00108 3.14041 D4 0.01187 -0.00001 -0.00073 -0.00012 -0.00085 0.01103 D5 2.06634 0.00001 0.00554 0.00141 0.00695 2.07329 D6 -0.06794 0.00001 0.00540 0.00146 0.00686 -0.06108 D7 -2.11221 0.00001 0.00570 0.00125 0.00694 -2.10526 D8 -1.06366 0.00002 0.00476 0.00240 0.00716 -1.05650 D9 3.08525 0.00002 0.00463 0.00245 0.00708 3.09232 D10 1.04098 0.00002 0.00492 0.00224 0.00716 1.04814 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01819 -0.00003 0.00008 -0.00062 -0.00054 -1.01873 D13 1.00304 0.00002 0.00013 0.00005 0.00019 1.00322 D14 -1.00304 -0.00002 -0.00013 -0.00005 -0.00019 -1.00322 D15 1.12037 -0.00005 -0.00006 -0.00067 -0.00073 1.11964 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01819 0.00003 -0.00008 0.00062 0.00054 1.01873 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.12037 0.00005 0.00006 0.00067 0.00073 -1.11964 D20 0.00533 -0.00001 0.00004 -0.00008 -0.00004 0.00528 D21 -3.14149 0.00002 -0.00006 0.00114 0.00108 -3.14041 D22 3.13495 -0.00002 0.00083 -0.00111 -0.00028 3.13467 D23 -0.01187 0.00001 0.00073 0.00012 0.00085 -0.01103 D24 1.06366 -0.00002 -0.00476 -0.00240 -0.00716 1.05650 D25 -1.04098 -0.00002 -0.00492 -0.00224 -0.00716 -1.04814 D26 -3.08525 -0.00002 -0.00463 -0.00245 -0.00708 -3.09232 D27 -2.06634 -0.00001 -0.00554 -0.00141 -0.00695 -2.07329 D28 2.11221 -0.00001 -0.00570 -0.00125 -0.00694 2.10526 D29 0.06794 -0.00001 -0.00540 -0.00146 -0.00686 0.06108 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010079 0.001800 NO RMS Displacement 0.003818 0.001200 NO Predicted change in Energy=-1.066919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007453 0.225844 -0.134550 2 1 0 3.932959 -0.280379 -0.392397 3 1 0 3.042221 1.312911 -0.114697 4 6 0 1.885920 -0.447312 0.148123 5 1 0 1.896678 -1.538442 0.114790 6 6 0 0.562677 0.179432 0.505714 7 6 0 -1.885920 0.447312 -0.148123 8 1 0 -1.896678 1.538442 -0.114790 9 6 0 -3.007453 -0.225844 0.134550 10 1 0 -3.932959 0.280379 0.392397 11 1 0 -3.042221 -1.312911 0.114697 12 6 0 -0.562677 -0.179432 -0.505714 13 1 0 -0.245456 0.158489 -1.503630 14 1 0 -0.669901 -1.271346 -0.561313 15 1 0 0.669901 1.271346 0.561313 16 1 0 0.245456 -0.158489 1.503630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 H 1.087804 1.846377 0.000000 4 C 1.338238 2.123770 2.122380 0.000000 5 H 2.099689 2.446712 3.081420 1.091691 0.000000 6 C 2.527652 3.518072 2.796038 1.507200 2.209858 7 C 4.898401 5.869290 5.003694 3.887788 4.280233 8 H 5.076791 6.113088 4.944046 4.280233 4.889731 9 C 6.037841 6.960601 6.247276 4.898401 5.076791 10 H 6.960601 7.924836 7.069399 5.869290 6.113088 11 H 6.247276 7.069399 6.630838 5.003694 4.944046 12 C 3.612179 4.498197 3.921131 2.548507 2.877561 13 H 3.529920 4.345871 3.751086 2.763702 3.176098 14 H 3.993324 4.711355 4.545074 2.777508 2.667542 15 H 2.653573 3.736973 2.467108 2.145510 3.098269 16 H 3.234189 4.148187 3.550479 2.147543 2.561187 6 7 8 9 10 6 C 0.000000 7 C 2.548507 0.000000 8 H 2.877561 1.091691 0.000000 9 C 3.612179 1.338238 2.099689 0.000000 10 H 4.498197 2.123770 2.446712 1.085960 0.000000 11 H 3.921131 2.122380 3.081420 1.087804 1.846377 12 C 1.555053 1.507200 2.209858 2.527652 3.518072 13 H 2.165868 2.147543 2.561187 3.234189 4.148187 14 H 2.182327 2.145510 3.098269 2.653573 3.736973 15 H 1.098574 2.777508 2.667542 3.993324 4.711355 16 H 1.100298 2.763702 3.176098 3.529920 4.345871 11 12 13 14 15 11 H 0.000000 12 C 2.796038 0.000000 13 H 3.550479 1.100298 0.000000 14 H 2.467108 1.098574 1.764240 0.000000 15 H 4.545074 2.182327 2.517999 3.085553 0.000000 16 H 3.751086 2.165868 3.063509 2.517999 1.764240 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007453 0.225844 -0.134550 2 1 0 3.932959 -0.280379 -0.392397 3 1 0 3.042221 1.312911 -0.114697 4 6 0 1.885920 -0.447312 0.148123 5 1 0 1.896678 -1.538442 0.114790 6 6 0 0.562677 0.179432 0.505714 7 6 0 -1.885920 0.447312 -0.148123 8 1 0 -1.896678 1.538442 -0.114790 9 6 0 -3.007453 -0.225844 0.134550 10 1 0 -3.932959 0.280379 0.392397 11 1 0 -3.042221 -1.312911 0.114697 12 6 0 -0.562677 -0.179432 -0.505714 13 1 0 -0.245456 0.158489 -1.503630 14 1 0 -0.669901 -1.271346 -0.561313 15 1 0 0.669901 1.271346 0.561313 16 1 0 0.245456 -0.158489 1.503630 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2214042 1.3272389 1.3069347 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9939803306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\6 Ci hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000008 -0.000072 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -234.559704574 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000048169 -0.000009344 -0.000003620 2 1 0.000017891 0.000009195 0.000005356 3 1 0.000013549 0.000000781 0.000004382 4 6 0.000107740 -0.000028528 -0.000064673 5 1 -0.000027642 0.000005580 0.000018025 6 6 -0.000103414 0.000066841 0.000091812 7 6 -0.000107740 0.000028528 0.000064673 8 1 0.000027642 -0.000005580 -0.000018025 9 6 0.000048169 0.000009344 0.000003620 10 1 -0.000017891 -0.000009195 -0.000005356 11 1 -0.000013549 -0.000000781 -0.000004382 12 6 0.000103414 -0.000066841 -0.000091812 13 1 -0.000004852 0.000005824 0.000020211 14 1 -0.000009762 0.000024169 0.000018087 15 1 0.000009762 -0.000024169 -0.000018087 16 1 0.000004852 -0.000005824 -0.000020211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107740 RMS 0.000043706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074317 RMS 0.000018152 Search for a local minimum. Step number 6 out of a maximum of 78 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= -1.32D-06 DEPred=-1.07D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 6.0579D-01 7.3664D-02 Trust test= 1.24D+00 RLast= 2.46D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00649 0.01709 0.01793 Eigenvalues --- 0.03153 0.03198 0.03198 0.03398 0.04035 Eigenvalues --- 0.04062 0.05203 0.05403 0.09255 0.09321 Eigenvalues --- 0.12836 0.13008 0.14866 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16035 0.21946 0.21951 Eigenvalues --- 0.22000 0.22924 0.27732 0.29702 0.31465 Eigenvalues --- 0.35000 0.35257 0.35452 0.35515 0.36367 Eigenvalues --- 0.36450 0.36648 0.36723 0.36807 0.37842 Eigenvalues --- 0.62901 0.69430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.48925927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07178 0.02242 -0.19278 0.10720 -0.00862 Iteration 1 RMS(Cart)= 0.00019922 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R2 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R3 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R4 2.06300 -0.00001 0.00002 -0.00005 -0.00003 2.06297 R5 2.84820 0.00007 0.00024 0.00010 0.00033 2.84853 R6 2.93862 -0.00001 0.00002 -0.00001 0.00001 2.93863 R7 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07591 R8 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R9 2.06300 -0.00001 0.00002 -0.00005 -0.00003 2.06297 R10 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R11 2.84820 0.00007 0.00024 0.00010 0.00033 2.84853 R12 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R13 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R14 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R15 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07591 A1 2.02966 -0.00002 -0.00013 -0.00003 -0.00016 2.02950 A2 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A3 2.12423 0.00001 0.00011 -0.00006 0.00005 2.12427 A4 2.08065 0.00003 0.00024 0.00004 0.00027 2.08093 A5 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A6 2.01697 -0.00003 -0.00020 -0.00006 -0.00026 2.01671 A7 1.96608 -0.00003 -0.00023 0.00003 -0.00020 1.96588 A8 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A9 1.91834 0.00001 -0.00009 0.00008 -0.00001 1.91833 A10 1.91020 0.00001 0.00004 -0.00001 0.00003 1.91023 A11 1.88639 0.00000 0.00005 0.00001 0.00006 1.88645 A12 1.86241 0.00001 0.00026 0.00000 0.00026 1.86267 A13 2.08065 0.00003 0.00024 0.00004 0.00027 2.08093 A14 2.01697 -0.00003 -0.00020 -0.00006 -0.00026 2.01671 A15 2.18551 0.00000 -0.00003 0.00002 -0.00001 2.18550 A16 2.12929 0.00001 0.00002 0.00009 0.00011 2.12940 A17 2.12423 0.00001 0.00011 -0.00006 0.00005 2.12427 A18 2.02966 -0.00002 -0.00013 -0.00003 -0.00016 2.02950 A19 1.96608 -0.00003 -0.00023 0.00003 -0.00020 1.96588 A20 1.88639 0.00000 0.00005 0.00001 0.00006 1.88645 A21 1.91020 0.00001 0.00004 -0.00001 0.00003 1.91023 A22 1.91834 0.00001 -0.00009 0.00008 -0.00001 1.91833 A23 1.91732 0.00000 0.00000 -0.00011 -0.00011 1.91721 A24 1.86241 0.00001 0.00026 0.00000 0.00026 1.86267 D1 -0.00528 0.00000 -0.00002 0.00001 -0.00001 -0.00529 D2 -3.13467 -0.00001 -0.00020 -0.00017 -0.00036 -3.13503 D3 3.14041 0.00001 0.00014 0.00023 0.00037 3.14078 D4 0.01103 0.00000 -0.00004 0.00005 0.00001 0.01104 D5 2.07329 0.00000 0.00022 0.00009 0.00032 2.07360 D6 -0.06108 0.00001 0.00033 0.00017 0.00050 -0.06058 D7 -2.10526 0.00000 0.00007 0.00018 0.00025 -2.10501 D8 -1.05650 0.00000 0.00005 -0.00008 -0.00003 -1.05653 D9 3.09232 0.00000 0.00016 -0.00001 0.00015 3.09247 D10 1.04814 -0.00001 -0.00010 0.00001 -0.00009 1.04805 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01873 0.00000 -0.00023 0.00013 -0.00010 -1.01882 D13 1.00322 0.00001 0.00012 0.00013 0.00026 1.00348 D14 -1.00322 -0.00001 -0.00012 -0.00013 -0.00026 -1.00348 D15 1.11964 -0.00001 -0.00035 0.00000 -0.00036 1.11928 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 1.01873 0.00000 0.00023 -0.00013 0.00010 1.01882 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.11964 0.00001 0.00035 0.00000 0.00036 -1.11928 D20 0.00528 0.00000 0.00002 -0.00001 0.00001 0.00529 D21 -3.14041 -0.00001 -0.00014 -0.00023 -0.00037 -3.14078 D22 3.13467 0.00001 0.00020 0.00017 0.00036 3.13503 D23 -0.01103 0.00000 0.00004 -0.00005 -0.00001 -0.01104 D24 1.05650 0.00000 -0.00005 0.00008 0.00003 1.05653 D25 -1.04814 0.00001 0.00010 -0.00001 0.00009 -1.04805 D26 -3.09232 0.00000 -0.00016 0.00001 -0.00015 -3.09247 D27 -2.07329 0.00000 -0.00022 -0.00009 -0.00032 -2.07360 D28 2.10526 0.00000 -0.00007 -0.00018 -0.00025 2.10501 D29 0.06108 -0.00001 -0.00033 -0.00017 -0.00050 0.06058 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-7.959823D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5072 -DE/DX = 0.0001 ! ! R6 R(6,12) 1.5551 -DE/DX = 0.0 ! ! R7 R(6,15) 1.0986 -DE/DX = 0.0 ! ! R8 R(6,16) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3382 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5072 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.086 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1003 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.291 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9994 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7092 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2125 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2204 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5638 -DE/DX = 0.0 ! ! A7 A(4,6,12) 112.6482 -DE/DX = 0.0 ! ! A8 A(4,6,15) 109.8543 -DE/DX = 0.0 ! ! A9 A(4,6,16) 109.9125 -DE/DX = 0.0 ! ! A10 A(12,6,15) 109.4463 -DE/DX = 0.0 ! ! A11 A(12,6,16) 108.0822 -DE/DX = 0.0 ! ! A12 A(15,6,16) 106.708 -DE/DX = 0.0 ! ! A13 A(8,7,9) 119.2125 -DE/DX = 0.0 ! ! A14 A(8,7,12) 115.5638 -DE/DX = 0.0 ! ! A15 A(9,7,12) 125.2204 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.9994 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7092 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.291 -DE/DX = 0.0 ! ! A19 A(6,12,7) 112.6482 -DE/DX = 0.0 ! ! A20 A(6,12,13) 108.0822 -DE/DX = 0.0 ! ! A21 A(6,12,14) 109.4463 -DE/DX = 0.0 ! ! A22 A(7,12,13) 109.9125 -DE/DX = 0.0 ! ! A23 A(7,12,14) 109.8543 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.708 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3028 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.6035 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9324 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6317 -DE/DX = 0.0 ! ! D5 D(1,4,6,12) 118.7905 -DE/DX = 0.0 ! ! D6 D(1,4,6,15) -3.4995 -DE/DX = 0.0 ! ! D7 D(1,4,6,16) -120.6226 -DE/DX = 0.0 ! ! D8 D(5,4,6,12) -60.5329 -DE/DX = 0.0 ! ! D9 D(5,4,6,15) 177.1771 -DE/DX = 0.0 ! ! D10 D(5,4,6,16) 60.054 -DE/DX = 0.0 ! ! D11 D(4,6,12,7) 180.0 -DE/DX = 0.0 ! ! D12 D(4,6,12,13) -58.3688 -DE/DX = 0.0 ! ! D13 D(4,6,12,14) 57.4805 -DE/DX = 0.0 ! ! D14 D(15,6,12,7) -57.4805 -DE/DX = 0.0 ! ! D15 D(15,6,12,13) 64.1508 -DE/DX = 0.0 ! ! D16 D(15,6,12,14) 180.0 -DE/DX = 0.0 ! ! D17 D(16,6,12,7) 58.3688 -DE/DX = 0.0 ! ! D18 D(16,6,12,13) 180.0 -DE/DX = 0.0 ! ! D19 D(16,6,12,14) -64.1508 -DE/DX = 0.0 ! ! D20 D(8,7,9,10) 0.3028 -DE/DX = 0.0 ! ! D21 D(8,7,9,11) -179.9324 -DE/DX = 0.0 ! ! D22 D(12,7,9,10) 179.6035 -DE/DX = 0.0 ! ! D23 D(12,7,9,11) -0.6317 -DE/DX = 0.0 ! ! D24 D(8,7,12,6) 60.5329 -DE/DX = 0.0 ! ! D25 D(8,7,12,13) -60.054 -DE/DX = 0.0 ! ! D26 D(8,7,12,14) -177.1771 -DE/DX = 0.0 ! ! D27 D(9,7,12,6) -118.7905 -DE/DX = 0.0 ! ! D28 D(9,7,12,13) 120.6226 -DE/DX = 0.0 ! ! D29 D(9,7,12,14) 3.4995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007453 0.225844 -0.134550 2 1 0 3.932959 -0.280379 -0.392397 3 1 0 3.042221 1.312911 -0.114697 4 6 0 1.885920 -0.447312 0.148123 5 1 0 1.896678 -1.538442 0.114790 6 6 0 0.562677 0.179432 0.505714 7 6 0 -1.885920 0.447312 -0.148123 8 1 0 -1.896678 1.538442 -0.114790 9 6 0 -3.007453 -0.225844 0.134550 10 1 0 -3.932959 0.280379 0.392397 11 1 0 -3.042221 -1.312911 0.114697 12 6 0 -0.562677 -0.179432 -0.505714 13 1 0 -0.245456 0.158489 -1.503630 14 1 0 -0.669901 -1.271346 -0.561313 15 1 0 0.669901 1.271346 0.561313 16 1 0 0.245456 -0.158489 1.503630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 H 1.087804 1.846377 0.000000 4 C 1.338238 2.123770 2.122380 0.000000 5 H 2.099689 2.446712 3.081420 1.091691 0.000000 6 C 2.527652 3.518072 2.796038 1.507200 2.209858 7 C 4.898401 5.869290 5.003694 3.887788 4.280233 8 H 5.076791 6.113088 4.944046 4.280233 4.889731 9 C 6.037841 6.960601 6.247276 4.898401 5.076791 10 H 6.960601 7.924836 7.069399 5.869290 6.113088 11 H 6.247276 7.069399 6.630838 5.003694 4.944046 12 C 3.612179 4.498197 3.921131 2.548507 2.877561 13 H 3.529920 4.345871 3.751086 2.763702 3.176098 14 H 3.993324 4.711355 4.545074 2.777508 2.667542 15 H 2.653573 3.736973 2.467108 2.145510 3.098269 16 H 3.234189 4.148187 3.550479 2.147543 2.561187 6 7 8 9 10 6 C 0.000000 7 C 2.548507 0.000000 8 H 2.877561 1.091691 0.000000 9 C 3.612179 1.338238 2.099689 0.000000 10 H 4.498197 2.123770 2.446712 1.085960 0.000000 11 H 3.921131 2.122380 3.081420 1.087804 1.846377 12 C 1.555053 1.507200 2.209858 2.527652 3.518072 13 H 2.165868 2.147543 2.561187 3.234189 4.148187 14 H 2.182327 2.145510 3.098269 2.653573 3.736973 15 H 1.098574 2.777508 2.667542 3.993324 4.711355 16 H 1.100298 2.763702 3.176098 3.529920 4.345871 11 12 13 14 15 11 H 0.000000 12 C 2.796038 0.000000 13 H 3.550479 1.100298 0.000000 14 H 2.467108 1.098574 1.764240 0.000000 15 H 4.545074 2.182327 2.517999 3.085553 0.000000 16 H 3.751086 2.165868 3.063509 2.517999 1.764240 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007453 0.225844 -0.134550 2 1 0 3.932959 -0.280379 -0.392397 3 1 0 3.042221 1.312911 -0.114697 4 6 0 1.885920 -0.447312 0.148123 5 1 0 1.896678 -1.538442 0.114790 6 6 0 0.562677 0.179432 0.505714 7 6 0 -1.885920 0.447312 -0.148123 8 1 0 -1.896678 1.538442 -0.114790 9 6 0 -3.007453 -0.225844 0.134550 10 1 0 -3.932959 0.280379 0.392397 11 1 0 -3.042221 -1.312911 0.114697 12 6 0 -0.562677 -0.179432 -0.505714 13 1 0 -0.245456 0.158489 -1.503630 14 1 0 -0.669901 -1.271346 -0.561313 15 1 0 0.669901 1.271346 0.561313 16 1 0 0.245456 -0.158489 1.503630 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2214042 1.3272389 1.3069347 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63350 Alpha occ. eigenvalues -- -0.55829 -0.54956 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35140 -0.33861 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02598 0.10948 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15753 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24125 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53619 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59159 0.62540 0.62968 Alpha virt. eigenvalues -- 0.66087 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79256 0.81434 0.85460 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90669 0.94141 0.95225 0.96386 Alpha virt. eigenvalues -- 0.96970 0.99070 1.00336 1.03521 1.14084 Alpha virt. eigenvalues -- 1.22045 1.23455 1.36524 1.37189 1.41494 Alpha virt. eigenvalues -- 1.61970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999685 0.365961 0.374874 0.648069 -0.045470 -0.038250 2 H 0.365961 0.581275 -0.041580 -0.026325 -0.007380 0.004762 3 H 0.374874 -0.041580 0.585067 -0.040185 0.005559 -0.011369 4 C 0.648069 -0.026325 -0.040185 4.860321 0.370679 0.346884 5 H -0.045470 -0.007380 0.005559 0.370679 0.609015 -0.053855 6 C -0.038250 0.004762 -0.011369 0.346884 -0.053855 5.139064 7 C -0.000072 0.000002 -0.000004 0.004857 0.000060 -0.043392 8 H 0.000001 0.000000 -0.000001 0.000060 0.000004 -0.002138 9 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001160 10 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 11 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 12 C -0.001160 -0.000107 0.000189 -0.043392 -0.002138 0.303384 13 H 0.001681 -0.000053 0.000071 0.000634 -0.000237 -0.046741 14 H 0.000086 0.000008 0.000016 -0.001581 0.003890 -0.041862 15 H -0.005178 0.000114 0.006146 -0.044650 0.005020 0.374507 16 H 0.000857 -0.000208 0.000182 -0.036544 -0.002143 0.366613 7 8 9 10 11 12 1 C -0.000072 0.000001 0.000000 0.000000 0.000000 -0.001160 2 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000107 3 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000189 4 C 0.004857 0.000060 -0.000072 0.000002 -0.000004 -0.043392 5 H 0.000060 0.000004 0.000001 0.000000 -0.000001 -0.002138 6 C -0.043392 -0.002138 -0.001160 -0.000107 0.000189 0.303384 7 C 4.860321 0.370679 0.648069 -0.026325 -0.040185 0.346884 8 H 0.370679 0.609015 -0.045470 -0.007380 0.005559 -0.053855 9 C 0.648069 -0.045470 4.999685 0.365961 0.374874 -0.038250 10 H -0.026325 -0.007380 0.365961 0.581275 -0.041580 0.004762 11 H -0.040185 0.005559 0.374874 -0.041580 0.585067 -0.011369 12 C 0.346884 -0.053855 -0.038250 0.004762 -0.011369 5.139064 13 H -0.036544 -0.002143 0.000857 -0.000208 0.000182 0.366613 14 H -0.044650 0.005020 -0.005178 0.000114 0.006146 0.374507 15 H -0.001581 0.003890 0.000086 0.000008 0.000016 -0.041862 16 H 0.000634 -0.000237 0.001681 -0.000053 0.000071 -0.046741 13 14 15 16 1 C 0.001681 0.000086 -0.005178 0.000857 2 H -0.000053 0.000008 0.000114 -0.000208 3 H 0.000071 0.000016 0.006146 0.000182 4 C 0.000634 -0.001581 -0.044650 -0.036544 5 H -0.000237 0.003890 0.005020 -0.002143 6 C -0.046741 -0.041862 0.374507 0.366613 7 C -0.036544 -0.044650 -0.001581 0.000634 8 H -0.002143 0.005020 0.003890 -0.000237 9 C 0.000857 -0.005178 0.000086 0.001681 10 H -0.000208 0.000114 0.000008 -0.000053 11 H 0.000182 0.006146 0.000016 0.000071 12 C 0.366613 0.374507 -0.041862 -0.046741 13 H 0.606959 -0.036577 -0.004790 0.006206 14 H -0.036577 0.608856 0.005277 -0.004790 15 H -0.004790 0.005277 0.608856 -0.036577 16 H 0.006206 -0.004790 -0.036577 0.606959 Mulliken charges: 1 1 C -0.301085 2 H 0.123530 3 H 0.121035 4 C -0.038752 5 H 0.116995 6 C -0.296530 7 C -0.038752 8 H 0.116995 9 C -0.301085 10 H 0.123530 11 H 0.121035 12 C -0.296530 13 H 0.144091 14 H 0.130716 15 H 0.130716 16 H 0.144091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056519 4 C 0.078242 6 C -0.021723 7 C 0.078242 9 C -0.056519 12 C -0.021723 Electronic spatial extent (au): = 931.2320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5758 YY= -35.9652 ZZ= -40.7963 XY= -0.1104 XZ= -1.1520 YZ= -0.0635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1300 YY= 2.4806 ZZ= -2.3506 XY= -0.1104 XZ= -1.1520 YZ= -0.0635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.4646 YYYY= -100.6446 ZZZZ= -84.6936 XXXY= -7.4719 XXXZ= -28.4868 YYYX= -0.6654 YYYZ= -1.0401 ZZZX= 0.1122 ZZZY= -2.0084 XXYY= -188.9315 XXZZ= -217.9987 YYZZ= -33.4801 XXYZ= 1.6582 YYXZ= -0.4160 ZZXY= -0.8647 N-N= 2.109939803306D+02 E-N=-9.647274342189D+02 KE= 2.331488421661D+02 Symmetry AG KE= 1.181511994128D+02 Symmetry AU KE= 1.149976427533D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G|C6H10|CYK13|12-Oct-20 15|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||6 C i hexadiene opt||0,1|C,3.0074528902,0.2258442012,-0.1345500152|H,3.932 9590899,-0.2803794852,-0.3923969335|H,3.0422213516,1.3129113621,-0.114 6973396|C,1.8859200905,-0.4473124532,0.1481233783|H,1.8966781204,-1.53 844163,0.1147900227|C,0.5626766592,0.1794317258,0.5057142928|C,-1.8859 200905,0.4473124532,-0.1481233783|H,-1.8966781204,1.53844163,-0.114790 0227|C,-3.0074528902,-0.2258442012,0.1345500152|H,-3.9329590899,0.2803 794852,0.3923969335|H,-3.0422213516,-1.3129113621,0.1146973396|C,-0.56 26766592,-0.1794317258,-0.5057142928|H,-0.2454557722,0.158489354,-1.50 36303882|H,-0.6699005834,-1.2713458266,-0.5613128687|H,0.6699005834,1. 2713458266,0.5613128687|H,0.2454557722,-0.158489354,1.5036303882||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-234.5597046|RMSD=3.641e-009|RMSF=4 .371e-005|Dipole=0.,0.,0.|Quadrupole=-0.0966774,1.8442561,-1.7475787,- 0.0821069,-0.8565058,-0.0471845|PG=CI [X(C6H10)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 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 Mon Oct 12 14:45:37 2015.