Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3284. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk Default route: MaxDisk=10GB --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Anti2_ci_B3LYP/6-31G* --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87328 0.62974 -0.22071 H 2.02791 1.66678 -0.43408 C 2.86755 -0.10284 0.33724 H 2.71292 -1.13989 0.55062 H 3.80721 0.35579 0.5644 C 0.52087 -0.03035 -0.54764 H 0.0801 0.45844 -1.39127 H 0.67445 -1.06462 -0.77476 C -0.41819 0.09466 0.6665 H 0.02258 -0.39412 1.51013 H -0.57177 1.12894 0.89362 C -1.7706 -0.56542 0.33957 H -1.92522 -1.60247 0.55295 C -2.76487 0.16716 -0.21838 H -2.61024 1.2042 -0.43176 H -3.70453 -0.29147 -0.44553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 1.873277 0.629740 -0.220706 2 1 0 2.027906 1.666784 -0.434083 3 6 0 2.867551 -0.102843 0.337244 4 1 0 2.712922 -1.139887 0.550621 5 1 0 3.807209 0.355788 0.564398 6 6 0 0.520872 -0.030347 -0.547638 7 1 0 0.080101 0.458442 -1.391266 8 1 0 0.674449 -1.064625 -0.774756 9 6 0 -0.418190 0.094664 0.666501 10 1 0 0.022581 -0.394125 1.510129 11 1 0 -0.571767 1.128942 0.893619 12 6 0 -1.770596 -0.565423 0.339569 13 1 0 -1.925224 -1.602467 0.552946 14 6 0 -2.764869 0.167161 -0.218381 15 1 0 -2.610240 1.204205 -0.431758 16 1 0 -3.704527 -0.291471 -0.445535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.483995 3.327561 3.641061 4.210284 8 H 2.148263 3.067328 2.640315 2.432624 3.691218 9 C 2.514809 3.109057 3.308098 3.367701 4.234691 10 H 2.732978 3.471114 3.091012 2.952076 3.972428 11 H 2.732978 2.968226 3.695370 4.006797 4.458877 12 C 3.875582 4.473243 4.661157 4.525095 5.657834 13 H 4.473243 5.223932 5.026538 4.661157 6.057696 14 C 4.661157 5.026538 5.666196 5.683831 6.621218 15 H 4.525095 4.661157 5.683831 5.898804 6.549488 16 H 5.657834 6.057697 6.621219 6.549488 7.606911 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 3.471114 2.968226 2.272510 2.483995 14 C 3.308098 3.091012 3.695370 2.509019 3.327561 15 H 3.367701 2.952076 4.006797 2.691159 3.641061 16 H 4.234691 3.972429 4.458878 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 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 1.821936 0.597582 -0.280138 2 1 0 1.976565 1.634626 -0.493515 3 6 0 2.816210 -0.135002 0.277813 4 1 0 2.661581 -1.172046 0.491189 5 1 0 3.755868 0.323630 0.504967 6 6 0 0.469531 -0.062505 -0.607070 7 1 0 0.028760 0.426283 -1.450697 8 1 0 0.623108 -1.096784 -0.834187 9 6 0 -0.469531 0.062505 0.607070 10 1 0 -0.028760 -0.426283 1.450697 11 1 0 -0.623108 1.096784 0.834187 12 6 0 -1.821936 -0.597582 0.280138 13 1 0 -1.976565 -1.634626 0.493515 14 6 0 -2.816210 0.135002 -0.277813 15 1 0 -2.661581 1.172046 -0.491189 16 1 0 -3.755868 -0.323630 -0.504967 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781212 1.4814250 1.4308005 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816341312 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= 110 RedAO= T EigKep= 2.79D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (AU) (AG) (AG) (AU) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.600518620 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0097 ********************************************************************** 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) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18588 -10.18588 -10.18009 -10.17988 -10.17256 Alpha occ. eigenvalues -- -10.17256 -0.80618 -0.76120 -0.70415 -0.62936 Alpha occ. eigenvalues -- -0.55452 -0.55372 -0.48364 -0.45204 -0.43976 Alpha occ. eigenvalues -- -0.40219 -0.38510 -0.38111 -0.36519 -0.34295 Alpha occ. eigenvalues -- -0.32256 -0.25502 -0.23892 Alpha virt. eigenvalues -- 0.01202 0.02584 0.10599 0.12509 0.13733 Alpha virt. eigenvalues -- 0.14733 0.16586 0.16638 0.19270 0.19717 Alpha virt. eigenvalues -- 0.19947 0.20950 0.24445 0.28974 0.30496 Alpha virt. eigenvalues -- 0.34155 0.36308 0.49245 0.50061 0.53642 Alpha virt. eigenvalues -- 0.54440 0.54759 0.57004 0.59253 0.61636 Alpha virt. eigenvalues -- 0.65577 0.65592 0.67322 0.68355 0.69959 Alpha virt. eigenvalues -- 0.72855 0.76705 0.81395 0.85523 0.86927 Alpha virt. eigenvalues -- 0.87435 0.89398 0.90983 0.91790 0.93950 Alpha virt. eigenvalues -- 0.94962 0.97163 0.98962 0.99249 1.10715 Alpha virt. eigenvalues -- 1.18021 1.23191 1.27359 1.29310 1.38724 Alpha virt. eigenvalues -- 1.39730 1.47535 1.49084 1.57095 1.59563 Alpha virt. eigenvalues -- 1.67916 1.73168 1.75446 1.82296 1.88475 Alpha virt. eigenvalues -- 1.93622 1.97398 2.01763 2.01957 2.06310 Alpha virt. eigenvalues -- 2.09836 2.14568 2.19076 2.24528 2.24546 Alpha virt. eigenvalues -- 2.33610 2.39146 2.40415 2.45225 2.48654 Alpha virt. eigenvalues -- 2.59567 2.67911 2.72608 2.77375 2.81421 Alpha virt. eigenvalues -- 2.85759 4.10930 4.14677 4.19086 4.35279 Alpha virt. eigenvalues -- 4.40088 4.51298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838184 0.369053 0.673305 -0.039169 -0.028387 0.369615 2 H 0.369053 0.593639 -0.047058 0.006070 -0.007512 -0.047427 3 C 0.673305 -0.047058 5.004947 0.373316 0.368768 -0.036259 4 H -0.039169 0.006070 0.373316 0.571356 -0.041904 -0.012096 5 H -0.028387 -0.007512 0.368768 -0.041904 0.566505 0.004884 6 C 0.369615 -0.047427 -0.036259 -0.012096 0.004884 5.038138 7 H -0.029319 -0.003736 0.003966 0.000198 -0.000221 0.368242 8 H -0.034029 0.004510 -0.008868 0.005648 0.000081 0.375105 9 C -0.048169 0.000603 -0.006823 0.000406 -0.000037 0.367199 10 H -0.001809 -0.000073 0.004431 0.000856 -0.000144 -0.040058 11 H -0.001454 0.001950 -0.000007 0.000073 0.000000 -0.038734 12 C 0.005792 -0.000116 0.000163 -0.000082 0.000003 -0.048169 13 H -0.000116 0.000002 -0.000003 0.000004 0.000000 0.000603 14 C 0.000163 -0.000003 -0.000004 0.000000 0.000000 -0.006823 15 H -0.000082 0.000004 0.000000 0.000000 0.000000 0.000406 16 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000037 7 8 9 10 11 12 1 C -0.029319 -0.034029 -0.048169 -0.001809 -0.001454 0.005792 2 H -0.003736 0.004510 0.000603 -0.000073 0.001950 -0.000116 3 C 0.003966 -0.008868 -0.006823 0.004431 -0.000007 0.000163 4 H 0.000198 0.005648 0.000406 0.000856 0.000073 -0.000082 5 H -0.000221 0.000081 -0.000037 -0.000144 0.000000 0.000003 6 C 0.368242 0.375105 0.367199 -0.040058 -0.038734 -0.048169 7 H 0.585229 -0.035499 -0.040058 0.006299 -0.005101 -0.001809 8 H -0.035499 0.582284 -0.038734 -0.005101 0.006114 -0.001454 9 C -0.040058 -0.038734 5.038138 0.368242 0.375105 0.369615 10 H 0.006299 -0.005101 0.368242 0.585229 -0.035499 -0.029319 11 H -0.005101 0.006114 0.375105 -0.035499 0.582284 -0.034029 12 C -0.001809 -0.001454 0.369615 -0.029319 -0.034029 4.838184 13 H -0.000073 0.001950 -0.047427 -0.003736 0.004510 0.369053 14 C 0.004431 -0.000007 -0.036259 0.003966 -0.008868 0.673305 15 H 0.000856 0.000073 -0.012096 0.000198 0.005648 -0.039169 16 H -0.000144 0.000000 0.004884 -0.000221 0.000081 -0.028387 13 14 15 16 1 C -0.000116 0.000163 -0.000082 0.000003 2 H 0.000002 -0.000003 0.000004 0.000000 3 C -0.000003 -0.000004 0.000000 0.000000 4 H 0.000004 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000603 -0.006823 0.000406 -0.000037 7 H -0.000073 0.004431 0.000856 -0.000144 8 H 0.001950 -0.000007 0.000073 0.000000 9 C -0.047427 -0.036259 -0.012096 0.004884 10 H -0.003736 0.003966 0.000198 -0.000221 11 H 0.004510 -0.008868 0.005648 0.000081 12 C 0.369053 0.673305 -0.039169 -0.028387 13 H 0.593639 -0.047058 0.006070 -0.007512 14 C -0.047058 5.004947 0.373316 0.368768 15 H 0.006070 0.373316 0.571356 -0.041904 16 H -0.007512 0.368768 -0.041904 0.566505 Mulliken charges: 1 1 C -0.073582 2 H 0.130092 3 C -0.329875 4 H 0.135324 5 H 0.137963 6 C -0.294588 7 H 0.146739 8 H 0.147927 9 C -0.294588 10 H 0.146739 11 H 0.147927 12 C -0.073582 13 H 0.130092 14 C -0.329875 15 H 0.135324 16 H 0.137963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056510 3 C -0.056588 6 C 0.000078 9 C 0.000078 12 C 0.056510 14 C -0.056588 Electronic spatial extent (au): = 862.1350 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= -38.8344 YY= -35.4162 ZZ= -40.0962 XY= 0.6274 XZ= 1.2334 YZ= -1.3556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7188 YY= 2.6994 ZZ= -1.9806 XY= 0.6274 XZ= 1.2334 YZ= -1.3556 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= -943.3833 YYYY= -101.9122 ZZZZ= -106.3443 XXXY= -5.9048 XXXZ= 20.0534 YYYX= -20.8394 YYYZ= 6.5166 ZZZX= -8.5856 ZZZY= 7.6234 XXYY= -170.1509 XXZZ= -194.7807 YYZZ= -35.3158 XXYZ= -1.2085 YYXZ= -3.6733 ZZXY= -8.7739 N-N= 2.138816341312D+02 E-N=-9.699038407492D+02 KE= 2.323573627212D+02 Symmetry AG KE= 1.177505673807D+02 Symmetry AU KE= 1.146067953404D+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 0.006829745 -0.043609141 0.006416261 2 1 -0.001042352 0.013197381 -0.002510167 3 6 -0.024215084 0.028091981 -0.016507791 4 1 0.002391794 -0.012366946 0.002957640 5 1 0.011838179 0.001036580 0.005350969 6 6 0.024172653 0.025310191 0.024575212 7 1 -0.009179225 0.004942673 -0.014600329 8 1 0.002327311 -0.016222110 -0.005907084 9 6 -0.024172653 -0.025310191 -0.024575212 10 1 0.009179225 -0.004942673 0.014600329 11 1 -0.002327311 0.016222110 0.005907084 12 6 -0.006829745 0.043609141 -0.006416261 13 1 0.001042352 -0.013197381 0.002510167 14 6 0.024215084 -0.028091981 0.016507791 15 1 -0.002391794 0.012366946 -0.002957640 16 1 -0.011838179 -0.001036580 -0.005350969 ------------------------------------------------------------------- Cartesian Forces: Max 0.043609141 RMS 0.016596453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019762531 RMS 0.007840155 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.34669107D-02 EMin= 2.36823925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05681435 RMS(Int)= 0.00126751 Iteration 2 RMS(Cart)= 0.00191262 RMS(Int)= 0.00017530 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00017530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017530 ClnCor: largest displacement from symmetrization is 7.93D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01314 0.00000 0.03407 0.03407 2.05608 R2 2.56096 -0.01976 0.00000 -0.03575 -0.03575 2.52520 R3 2.91018 -0.01044 0.00000 -0.03495 -0.03495 2.87523 R4 2.02201 0.01223 0.00000 0.03170 0.03170 2.05370 R5 2.02201 0.01198 0.00000 0.03105 0.03105 2.05306 R6 2.02201 0.01755 0.00000 0.04549 0.04549 2.06750 R7 2.02201 0.01727 0.00000 0.04476 0.04476 2.06677 R8 2.91018 0.00813 0.00000 0.02721 0.02721 2.93739 R9 2.02201 0.01755 0.00000 0.04549 0.04549 2.06750 R10 2.02201 0.01727 0.00000 0.04476 0.04476 2.06677 R11 2.91018 -0.01044 0.00000 -0.03495 -0.03495 2.87523 R12 2.02201 0.01314 0.00000 0.03407 0.03407 2.05608 R13 2.56096 -0.01976 0.00000 -0.03575 -0.03575 2.52520 R14 2.02201 0.01223 0.00000 0.03170 0.03170 2.05370 R15 2.02201 0.01198 0.00000 0.03105 0.03105 2.05306 A1 2.09440 -0.00401 0.00000 -0.01311 -0.01324 2.08115 A2 2.09440 -0.00953 0.00000 -0.04490 -0.04502 2.04938 A3 2.09440 0.01354 0.00000 0.05801 0.05788 2.15227 A4 2.09440 0.00214 0.00000 0.01234 0.01234 2.10673 A5 2.09440 0.00399 0.00000 0.02302 0.02302 2.11742 A6 2.09440 -0.00613 0.00000 -0.03536 -0.03537 2.05903 A7 1.91063 -0.00042 0.00000 0.00927 0.00941 1.92005 A8 1.91063 -0.00333 0.00000 -0.01054 -0.01093 1.89970 A9 1.91063 0.00862 0.00000 0.04456 0.04431 1.95494 A10 1.91063 -0.00037 0.00000 -0.02658 -0.02671 1.88392 A11 1.91063 -0.00409 0.00000 -0.02238 -0.02273 1.88791 A12 1.91063 -0.00041 0.00000 0.00568 0.00542 1.91605 A13 1.91063 -0.00409 0.00000 -0.02238 -0.02273 1.88791 A14 1.91063 -0.00041 0.00000 0.00568 0.00542 1.91605 A15 1.91063 0.00862 0.00000 0.04456 0.04431 1.95494 A16 1.91063 -0.00037 0.00000 -0.02658 -0.02671 1.88392 A17 1.91063 -0.00042 0.00000 0.00927 0.00941 1.92005 A18 1.91063 -0.00333 0.00000 -0.01054 -0.01093 1.89970 A19 2.09440 -0.00953 0.00000 -0.04490 -0.04502 2.04938 A20 2.09440 0.01354 0.00000 0.05801 0.05788 2.15227 A21 2.09440 -0.00401 0.00000 -0.01311 -0.01324 2.08115 A22 2.09440 0.00214 0.00000 0.01234 0.01234 2.10673 A23 2.09440 0.00399 0.00000 0.02302 0.02302 2.11742 A24 2.09440 -0.00613 0.00000 -0.03536 -0.03537 2.05903 D1 3.14159 0.00053 0.00000 0.00755 0.00740 -3.13420 D2 0.00000 0.00062 0.00000 0.00986 0.00971 0.00971 D3 0.00000 0.00130 0.00000 0.03782 0.03798 0.03798 D4 -3.14159 0.00139 0.00000 0.04014 0.04029 -3.10130 D5 0.52360 0.00201 0.00000 0.07217 0.07226 0.59586 D6 2.61799 -0.00074 0.00000 0.03883 0.03873 2.65673 D7 -1.57080 0.00199 0.00000 0.06661 0.06630 -1.50450 D8 -2.61799 0.00123 0.00000 0.04189 0.04220 -2.57580 D9 -0.52360 -0.00152 0.00000 0.00855 0.00867 -0.51493 D10 1.57080 0.00122 0.00000 0.03634 0.03623 1.60703 D11 -1.04720 0.00227 0.00000 0.02494 0.02457 -1.02263 D12 1.04720 -0.00094 0.00000 -0.01785 -0.01814 1.02905 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04720 -0.00321 0.00000 -0.04279 -0.04271 -1.08991 D16 1.04720 -0.00227 0.00000 -0.02494 -0.02457 1.02263 D17 1.04720 0.00321 0.00000 0.04279 0.04271 1.08991 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.04720 0.00094 0.00000 0.01785 0.01814 -1.02905 D20 1.57080 -0.00199 0.00000 -0.06661 -0.06630 1.50450 D21 -1.57080 -0.00122 0.00000 -0.03634 -0.03623 -1.60703 D22 -0.52360 -0.00201 0.00000 -0.07217 -0.07226 -0.59586 D23 2.61799 -0.00123 0.00000 -0.04189 -0.04220 2.57580 D24 -2.61799 0.00074 0.00000 -0.03883 -0.03873 -2.65673 D25 0.52360 0.00152 0.00000 -0.00855 -0.00867 0.51493 D26 0.00000 -0.00130 0.00000 -0.03782 -0.03798 -0.03798 D27 3.14159 -0.00139 0.00000 -0.04014 -0.04029 3.10130 D28 -3.14159 -0.00053 0.00000 -0.00755 -0.00740 3.13420 D29 0.00000 -0.00062 0.00000 -0.00986 -0.00971 -0.00971 Item Value Threshold Converged? Maximum Force 0.019763 0.000450 NO RMS Force 0.007840 0.000300 NO Maximum Displacement 0.214463 0.001800 NO RMS Displacement 0.056050 0.001200 NO Predicted change in Energy=-7.290147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903223 0.582702 -0.210368 2 1 0 2.024194 1.646218 -0.405573 3 6 0 2.918883 -0.102775 0.322740 4 1 0 2.826411 -1.167257 0.521240 5 1 0 3.858194 0.382529 0.572757 6 6 0 0.552078 -0.039230 -0.530659 7 1 0 0.115590 0.445485 -1.409025 8 1 0 0.697258 -1.097163 -0.766985 9 6 0 -0.449396 0.103547 0.649522 10 1 0 -0.012908 -0.381168 1.527888 11 1 0 -0.594577 1.161480 0.885848 12 6 0 -1.800542 -0.518385 0.329231 13 1 0 -1.921512 -1.581901 0.524436 14 6 0 -2.816201 0.167092 -0.203877 15 1 0 -2.723729 1.231574 -0.402377 16 1 0 -3.755512 -0.318212 -0.453894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088029 0.000000 3 C 1.336281 2.095205 0.000000 4 H 2.109475 3.068905 1.086773 0.000000 5 H 2.115482 2.432611 1.086432 1.862544 0.000000 6 C 1.521506 2.241319 2.516762 2.748004 3.510814 7 H 2.156674 2.468086 3.340367 3.698029 4.235388 8 H 2.141523 3.068798 2.666819 2.489524 3.738437 9 C 2.550258 3.100275 3.390377 3.516008 4.317297 10 H 2.760822 3.463864 3.182024 3.113359 4.059672 11 H 2.788491 2.959848 3.776219 4.154409 4.531221 12 C 3.901466 4.455788 4.737693 4.676173 5.735176 13 H 4.455788 5.182111 5.065365 4.765996 6.104616 14 C 4.737693 5.065365 5.765530 5.843402 6.722881 15 H 4.676173 4.765996 5.843402 6.116496 6.707718 16 H 5.735176 6.104616 6.722881 6.707718 7.714504 6 7 8 9 10 6 C 0.000000 7 H 1.094074 0.000000 8 H 1.093686 1.769271 0.000000 9 C 1.554400 2.161884 2.182433 0.000000 10 H 2.161884 3.053739 2.506676 1.094074 0.000000 11 H 2.182433 2.506676 3.082558 1.093686 1.769271 12 C 2.550258 2.760822 2.788491 1.521506 2.156674 13 H 3.100275 3.463864 2.959848 2.241319 2.468086 14 C 3.390377 3.182024 3.776219 2.516762 3.340367 15 H 3.516008 3.113359 4.154409 2.748004 3.698029 16 H 4.317297 4.059672 4.531221 3.510814 4.235388 11 12 13 14 15 11 H 0.000000 12 C 2.141523 0.000000 13 H 3.068798 1.088029 0.000000 14 C 2.666819 1.336281 2.095205 0.000000 15 H 2.489524 2.109475 3.068905 1.086773 0.000000 16 H 3.738437 2.115482 2.432611 1.086432 1.862544 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 1.851883 0.550543 -0.269800 2 1 0 1.972853 1.614060 -0.465005 3 6 0 2.867542 -0.134933 0.263309 4 1 0 2.775070 -1.199416 0.461809 5 1 0 3.806853 0.350371 0.513325 6 6 0 0.500737 -0.071389 -0.590090 7 1 0 0.064249 0.413327 -1.468456 8 1 0 0.645918 -1.129322 -0.826416 9 6 0 -0.500737 0.071389 0.590090 10 1 0 -0.064249 -0.413327 1.468456 11 1 0 -0.645918 1.129322 0.826416 12 6 0 -1.851883 -0.550543 0.269800 13 1 0 -1.972853 -1.614060 0.465005 14 6 0 -2.867542 0.134933 -0.263309 15 1 0 -2.775070 1.199416 -0.461809 16 1 0 -3.806853 -0.350371 -0.513325 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5529743 1.4302140 1.3898480 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5736568687 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= 110 RedAO= T EigKep= 2.74D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002286 0.000033 0.002410 Ang= 0.38 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) (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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28029734. 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) = -234.608544016 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0104 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 -0.003171150 -0.007916034 0.000410778 2 1 -0.001283526 0.001864588 0.000586306 3 6 -0.002976201 0.005018069 -0.002813521 4 1 0.002134246 -0.001147420 0.000877070 5 1 0.000940596 -0.001834692 0.000488594 6 6 0.007041978 0.007458691 0.005405414 7 1 -0.000615583 -0.001089878 -0.002239778 8 1 -0.001800504 -0.002108792 -0.000579610 9 6 -0.007041978 -0.007458691 -0.005405414 10 1 0.000615583 0.001089878 0.002239778 11 1 0.001800504 0.002108792 0.000579610 12 6 0.003171150 0.007916034 -0.000410778 13 1 0.001283526 -0.001864588 -0.000586306 14 6 0.002976201 -0.005018069 0.002813521 15 1 -0.002134246 0.001147420 -0.000877070 16 1 -0.000940596 0.001834692 -0.000488594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007916034 RMS 0.003418635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005592726 RMS 0.001677882 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-03 DEPred=-7.29D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6165D-01 Trust test= 1.10D+00 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01236 0.01250 Eigenvalues --- 0.02679 0.02681 0.02681 0.02719 0.04031 Eigenvalues --- 0.04033 0.05236 0.05342 0.09060 0.09078 Eigenvalues --- 0.12687 0.12865 0.14852 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16022 0.20345 0.21978 Eigenvalues --- 0.22001 0.22265 0.27309 0.28519 0.28801 Eigenvalues --- 0.37025 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38640 Eigenvalues --- 0.53930 0.54240 RFO step: Lambda=-2.45514711D-03 EMin= 2.32938253D-03 Quartic linear search produced a step of 0.25691. Iteration 1 RMS(Cart)= 0.10831592 RMS(Int)= 0.00424004 Iteration 2 RMS(Cart)= 0.00540568 RMS(Int)= 0.00007339 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00007299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007299 ClnCor: largest displacement from symmetrization is 2.64D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 0.00158 0.00875 -0.00086 0.00789 2.06397 R2 2.52520 -0.00155 -0.00919 0.00278 -0.00641 2.51880 R3 2.87523 -0.00559 -0.00898 -0.01775 -0.02673 2.84850 R4 2.05370 0.00110 0.00814 -0.00202 0.00612 2.05983 R5 2.05306 0.00011 0.00798 -0.00517 0.00281 2.05587 R6 2.06750 0.00156 0.01169 -0.00295 0.00874 2.07624 R7 2.06677 0.00192 0.01150 -0.00163 0.00987 2.07664 R8 2.93739 -0.00148 0.00699 -0.01125 -0.00426 2.93313 R9 2.06750 0.00156 0.01169 -0.00295 0.00874 2.07624 R10 2.06677 0.00192 0.01150 -0.00163 0.00987 2.07664 R11 2.87523 -0.00559 -0.00898 -0.01775 -0.02673 2.84850 R12 2.05608 0.00158 0.00875 -0.00086 0.00789 2.06397 R13 2.52520 -0.00155 -0.00919 0.00278 -0.00641 2.51880 R14 2.05370 0.00110 0.00814 -0.00202 0.00612 2.05983 R15 2.05306 0.00011 0.00798 -0.00517 0.00281 2.05587 A1 2.08115 -0.00089 -0.00340 -0.00023 -0.00367 2.07748 A2 2.04938 -0.00316 -0.01157 -0.01164 -0.02324 2.02614 A3 2.15227 0.00405 0.01487 0.01203 0.02686 2.17914 A4 2.10673 0.00175 0.00317 0.01102 0.01416 2.12089 A5 2.11742 0.00128 0.00592 0.00552 0.01140 2.12882 A6 2.05903 -0.00303 -0.00909 -0.01651 -0.02563 2.03340 A7 1.92005 0.00009 0.00242 0.00271 0.00518 1.92523 A8 1.89970 0.00115 -0.00281 0.01909 0.01620 1.91590 A9 1.95494 0.00040 0.01138 -0.00172 0.00956 1.96450 A10 1.88392 -0.00075 -0.00686 -0.01285 -0.01985 1.86407 A11 1.88791 0.00000 -0.00584 0.00201 -0.00400 1.88390 A12 1.91605 -0.00095 0.00139 -0.00996 -0.00879 1.90727 A13 1.88791 0.00000 -0.00584 0.00201 -0.00400 1.88390 A14 1.91605 -0.00095 0.00139 -0.00996 -0.00879 1.90727 A15 1.95494 0.00040 0.01138 -0.00172 0.00956 1.96450 A16 1.88392 -0.00075 -0.00686 -0.01285 -0.01985 1.86407 A17 1.92005 0.00009 0.00242 0.00271 0.00518 1.92523 A18 1.89970 0.00115 -0.00281 0.01909 0.01620 1.91590 A19 2.04938 -0.00316 -0.01157 -0.01164 -0.02324 2.02614 A20 2.15227 0.00405 0.01487 0.01203 0.02686 2.17914 A21 2.08115 -0.00089 -0.00340 -0.00023 -0.00367 2.07748 A22 2.10673 0.00175 0.00317 0.01102 0.01416 2.12089 A23 2.11742 0.00128 0.00592 0.00552 0.01140 2.12882 A24 2.05903 -0.00303 -0.00909 -0.01651 -0.02563 2.03340 D1 -3.13420 0.00013 0.00190 0.00416 0.00602 -3.12818 D2 0.00971 -0.00024 0.00249 -0.01162 -0.00916 0.00055 D3 0.03798 0.00017 0.00976 -0.00187 0.00793 0.04591 D4 -3.10130 -0.00019 0.01035 -0.01765 -0.00726 -3.10856 D5 0.59586 0.00094 0.01856 0.17229 0.19091 0.78677 D6 2.65673 0.00076 0.00995 0.16964 0.17950 2.83623 D7 -1.50450 0.00061 0.01703 0.16904 0.18603 -1.31847 D8 -2.57580 0.00093 0.01084 0.17839 0.18934 -2.38646 D9 -0.51493 0.00075 0.00223 0.17574 0.17793 -0.33700 D10 1.60703 0.00060 0.00931 0.17514 0.18446 1.79149 D11 -1.02263 0.00036 0.00631 0.00365 0.00984 -1.01279 D12 1.02905 -0.00107 -0.00466 -0.01617 -0.02083 1.00822 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.08991 -0.00143 -0.01097 -0.01982 -0.03067 -1.12058 D16 1.02263 -0.00036 -0.00631 -0.00365 -0.00984 1.01279 D17 1.08991 0.00143 0.01097 0.01982 0.03067 1.12058 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02905 0.00107 0.00466 0.01617 0.02083 -1.00822 D20 1.50450 -0.00061 -0.01703 -0.16904 -0.18603 1.31847 D21 -1.60703 -0.00060 -0.00931 -0.17514 -0.18446 -1.79149 D22 -0.59586 -0.00094 -0.01856 -0.17229 -0.19091 -0.78677 D23 2.57580 -0.00093 -0.01084 -0.17839 -0.18934 2.38646 D24 -2.65673 -0.00076 -0.00995 -0.16964 -0.17950 -2.83623 D25 0.51493 -0.00075 -0.00223 -0.17574 -0.17793 0.33700 D26 -0.03798 -0.00017 -0.00976 0.00187 -0.00793 -0.04591 D27 3.10130 0.00019 -0.01035 0.01765 0.00726 3.10856 D28 3.13420 -0.00013 -0.00190 -0.00416 -0.00602 3.12818 D29 -0.00971 0.00024 -0.00249 0.01162 0.00916 -0.00055 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.269640 0.001800 NO RMS Displacement 0.108037 0.001200 NO Predicted change in Energy=-1.902956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911382 0.548226 -0.154719 2 1 0 1.969371 1.633273 -0.265275 3 6 0 2.978153 -0.114367 0.292007 4 1 0 2.969099 -1.198364 0.406006 5 1 0 3.905035 0.393274 0.550385 6 6 0 0.584685 -0.082559 -0.492540 7 1 0 0.193793 0.331589 -1.432129 8 1 0 0.715982 -1.161961 -0.651453 9 6 0 -0.482003 0.146876 0.611403 10 1 0 -0.091111 -0.267271 1.550992 11 1 0 -0.613300 1.226278 0.770316 12 6 0 -1.808701 -0.483908 0.273582 13 1 0 -1.866689 -1.568956 0.384138 14 6 0 -2.875472 0.178684 -0.173144 15 1 0 -2.866417 1.262681 -0.287143 16 1 0 -3.802353 -0.328957 -0.431522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092206 0.000000 3 C 1.332889 2.093430 0.000000 4 H 2.117487 3.077051 1.090013 0.000000 5 H 2.120338 2.439199 1.087919 1.852062 0.000000 6 C 1.507361 2.216548 2.518972 2.781697 3.512668 7 H 2.151469 2.491708 3.305175 3.663580 4.208026 8 H 2.144869 3.087629 2.665519 2.489193 3.746095 9 C 2.544861 2.997862 3.484673 3.709712 4.394376 10 H 2.753991 3.340132 3.320965 3.397471 4.172136 11 H 2.772989 2.812167 3.863243 4.341105 4.599741 12 C 3.884296 4.364247 4.801132 4.832737 5.787300 13 H 4.364247 5.038985 5.059330 4.850016 6.098425 14 C 4.801132 5.059330 5.879385 6.032469 6.822376 15 H 4.832737 4.850016 6.032469 6.371063 6.878218 16 H 5.787300 6.098425 6.822376 6.878218 7.803178 6 7 8 9 10 6 C 0.000000 7 H 1.098700 0.000000 8 H 1.098909 1.764320 0.000000 9 C 1.552145 2.160288 2.177849 0.000000 10 H 2.160288 3.055948 2.510505 1.098700 0.000000 11 H 2.177849 2.510505 3.080926 1.098909 1.764320 12 C 2.544861 2.753991 2.772989 1.507361 2.151469 13 H 2.997862 3.340132 2.812167 2.216548 2.491708 14 C 3.484673 3.320965 3.863243 2.518972 3.305175 15 H 3.709712 3.397471 4.341105 2.781697 3.663580 16 H 4.394376 4.172136 4.599741 3.512668 4.208026 11 12 13 14 15 11 H 0.000000 12 C 2.144869 0.000000 13 H 3.087629 1.092206 0.000000 14 C 2.665519 1.332889 2.093430 0.000000 15 H 2.489193 2.117487 3.077051 1.090013 0.000000 16 H 3.746095 2.120338 2.439199 1.087919 1.852062 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 1.860041 0.516067 -0.214150 2 1 0 1.918030 1.601115 -0.324707 3 6 0 2.926813 -0.146525 0.232575 4 1 0 2.917758 -1.230523 0.346575 5 1 0 3.853694 0.361116 0.490953 6 6 0 0.533344 -0.114717 -0.551972 7 1 0 0.142452 0.299430 -1.491561 8 1 0 0.664641 -1.194119 -0.710885 9 6 0 -0.533344 0.114717 0.551972 10 1 0 -0.142452 -0.299430 1.491561 11 1 0 -0.664641 1.194119 0.710885 12 6 0 -1.860041 -0.516067 0.214150 13 1 0 -1.918030 -1.601115 0.324707 14 6 0 -2.926813 0.146525 -0.232575 15 1 0 -2.917758 1.230523 -0.346575 16 1 0 -3.853694 -0.361116 -0.490953 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6523816 1.3824945 1.3601387 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1317118059 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= 110 RedAO= T EigKep= 2.60D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000522 0.000928 0.002637 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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) (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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28029734. 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) = -234.610720701 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0103 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 -0.001793937 0.000494929 -0.000394592 2 1 -0.000479715 -0.000388067 0.001049587 3 6 0.001680514 -0.001009029 -0.000543833 4 1 0.000116499 0.000901717 0.000272756 5 1 -0.000574144 -0.000409262 -0.000272391 6 6 0.000209937 -0.000919067 -0.000285567 7 1 0.000713431 -0.000441155 -0.000030725 8 1 -0.000185513 0.000594787 0.000434005 9 6 -0.000209937 0.000919067 0.000285567 10 1 -0.000713431 0.000441155 0.000030725 11 1 0.000185513 -0.000594787 -0.000434005 12 6 0.001793937 -0.000494929 0.000394592 13 1 0.000479715 0.000388067 -0.001049587 14 6 -0.001680514 0.001009029 0.000543833 15 1 -0.000116499 -0.000901717 -0.000272756 16 1 0.000574144 0.000409262 0.000272391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793937 RMS 0.000734933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066481 RMS 0.000481744 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 Update second derivatives using D2CorX and points 2 3 DE= -2.18D-03 DEPred=-1.90D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 8.4853D-01 1.9474D+00 Trust test= 1.14D+00 RLast= 6.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.00237 0.00237 0.01248 0.01261 Eigenvalues --- 0.02681 0.02682 0.02707 0.02714 0.03913 Eigenvalues --- 0.03933 0.05331 0.05375 0.09167 0.09333 Eigenvalues --- 0.12770 0.12968 0.15104 0.15995 0.16000 Eigenvalues --- 0.16000 0.16005 0.16022 0.20177 0.21946 Eigenvalues --- 0.22001 0.22259 0.27191 0.28519 0.28849 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.39306 Eigenvalues --- 0.53930 0.54794 RFO step: Lambda=-7.61918574D-04 EMin= 1.66072076D-03 Quartic linear search produced a step of 0.61892. Iteration 1 RMS(Cart)= 0.10988960 RMS(Int)= 0.01161767 Iteration 2 RMS(Cart)= 0.01510291 RMS(Int)= 0.00008995 Iteration 3 RMS(Cart)= 0.00012522 RMS(Int)= 0.00003101 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003101 ClnCor: largest displacement from symmetrization is 3.55D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06397 -0.00052 0.00489 -0.00409 0.00080 2.06477 R2 2.51880 0.00106 -0.00397 0.00419 0.00022 2.51902 R3 2.84850 -0.00107 -0.01654 0.00518 -0.01136 2.83714 R4 2.05983 -0.00087 0.00379 -0.00480 -0.00101 2.05882 R5 2.05587 -0.00074 0.00174 -0.00277 -0.00103 2.05484 R6 2.07624 -0.00039 0.00541 -0.00342 0.00199 2.07824 R7 2.07664 -0.00067 0.00611 -0.00510 0.00101 2.07765 R8 2.93313 -0.00022 -0.00264 0.00223 -0.00040 2.93273 R9 2.07624 -0.00039 0.00541 -0.00342 0.00199 2.07824 R10 2.07664 -0.00067 0.00611 -0.00510 0.00101 2.07765 R11 2.84850 -0.00107 -0.01654 0.00518 -0.01136 2.83714 R12 2.06397 -0.00052 0.00489 -0.00409 0.00080 2.06477 R13 2.51880 0.00106 -0.00397 0.00419 0.00022 2.51902 R14 2.05983 -0.00087 0.00379 -0.00480 -0.00101 2.05882 R15 2.05587 -0.00074 0.00174 -0.00277 -0.00103 2.05484 A1 2.07748 -0.00016 -0.00227 0.00025 -0.00202 2.07546 A2 2.02614 -0.00043 -0.01438 0.00537 -0.00901 2.01713 A3 2.17914 0.00059 0.01663 -0.00565 0.01098 2.19012 A4 2.12089 0.00027 0.00876 -0.00349 0.00525 2.12614 A5 2.12882 -0.00008 0.00706 -0.00485 0.00218 2.13100 A6 2.03340 -0.00019 -0.01586 0.00853 -0.00737 2.02604 A7 1.92523 -0.00014 0.00320 -0.00711 -0.00389 1.92134 A8 1.91590 0.00022 0.01003 -0.00510 0.00492 1.92082 A9 1.96450 -0.00053 0.00591 -0.00589 -0.00001 1.96449 A10 1.86407 -0.00013 -0.01228 0.00755 -0.00479 1.85928 A11 1.88390 0.00034 -0.00248 0.00253 0.00000 1.88390 A12 1.90727 0.00026 -0.00544 0.00898 0.00343 1.91070 A13 1.88390 0.00034 -0.00248 0.00253 0.00000 1.88390 A14 1.90727 0.00026 -0.00544 0.00898 0.00343 1.91070 A15 1.96450 -0.00053 0.00591 -0.00589 -0.00001 1.96449 A16 1.86407 -0.00013 -0.01228 0.00755 -0.00479 1.85928 A17 1.92523 -0.00014 0.00320 -0.00711 -0.00389 1.92134 A18 1.91590 0.00022 0.01003 -0.00510 0.00492 1.92082 A19 2.02614 -0.00043 -0.01438 0.00537 -0.00901 2.01713 A20 2.17914 0.00059 0.01663 -0.00565 0.01098 2.19012 A21 2.07748 -0.00016 -0.00227 0.00025 -0.00202 2.07546 A22 2.12089 0.00027 0.00876 -0.00349 0.00525 2.12614 A23 2.12882 -0.00008 0.00706 -0.00485 0.00218 2.13100 A24 2.03340 -0.00019 -0.01586 0.00853 -0.00737 2.02604 D1 -3.12818 -0.00027 0.00373 -0.01741 -0.01369 3.14131 D2 0.00055 -0.00009 -0.00567 0.00060 -0.00507 -0.00453 D3 0.04591 -0.00028 0.00491 -0.01632 -0.01141 0.03449 D4 -3.10856 -0.00010 -0.00449 0.00170 -0.00279 -3.11135 D5 0.78677 0.00058 0.11816 0.10886 0.22703 1.01380 D6 2.83623 0.00048 0.11110 0.11077 0.22182 3.05804 D7 -1.31847 0.00061 0.11514 0.11460 0.22976 -1.08871 D8 -2.38646 0.00060 0.11719 0.10771 0.22492 -2.16154 D9 -0.33700 0.00049 0.11013 0.10962 0.21970 -0.11729 D10 1.79149 0.00062 0.11417 0.11345 0.22765 2.01914 D11 -1.01279 -0.00028 0.00609 -0.01096 -0.00490 -1.01768 D12 1.00822 -0.00011 -0.01289 0.00410 -0.00876 0.99947 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12058 0.00017 -0.01898 0.01506 -0.00386 -1.12444 D16 1.01279 0.00028 -0.00609 0.01096 0.00490 1.01768 D17 1.12058 -0.00017 0.01898 -0.01506 0.00386 1.12444 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00822 0.00011 0.01289 -0.00410 0.00876 -0.99947 D20 1.31847 -0.00061 -0.11514 -0.11460 -0.22976 1.08871 D21 -1.79149 -0.00062 -0.11417 -0.11345 -0.22765 -2.01914 D22 -0.78677 -0.00058 -0.11816 -0.10886 -0.22703 -1.01380 D23 2.38646 -0.00060 -0.11719 -0.10771 -0.22492 2.16154 D24 -2.83623 -0.00048 -0.11110 -0.11077 -0.22182 -3.05804 D25 0.33700 -0.00049 -0.11013 -0.10962 -0.21970 0.11729 D26 -0.04591 0.00028 -0.00491 0.01632 0.01141 -0.03449 D27 3.10856 0.00010 0.00449 -0.00170 0.00279 3.11135 D28 3.12818 0.00027 -0.00373 0.01741 0.01369 -3.14131 D29 -0.00055 0.00009 0.00567 -0.00060 0.00507 0.00453 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.329474 0.001800 NO RMS Displacement 0.123530 0.001200 NO Predicted change in Energy=-1.064951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.920460 0.515424 -0.091616 2 1 0 1.916780 1.608045 -0.090925 3 6 0 3.038789 -0.125557 0.248077 4 1 0 3.095169 -1.213464 0.263721 5 1 0 3.948076 0.404284 0.521656 6 6 0 0.615433 -0.136825 -0.445908 7 1 0 0.287092 0.192208 -1.442598 8 1 0 0.742178 -1.227468 -0.502571 9 6 0 -0.512751 0.201142 0.564771 10 1 0 -0.184410 -0.127891 1.561461 11 1 0 -0.639496 1.291785 0.621434 12 6 0 -1.817778 -0.451106 0.210479 13 1 0 -1.814098 -1.543727 0.209788 14 6 0 -2.936107 0.189875 -0.129214 15 1 0 -2.992487 1.277781 -0.144858 16 1 0 -3.845395 -0.339967 -0.402793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092627 0.000000 3 C 1.333007 2.092654 0.000000 4 H 2.120202 3.078195 1.089479 0.000000 5 H 2.121246 2.439356 1.087374 1.846914 0.000000 6 C 1.501349 2.205468 2.520793 2.794963 3.512192 7 H 2.144181 2.547056 3.245179 3.573896 4.160057 8 H 2.143573 3.096656 2.655579 2.474665 3.740246 9 C 2.539711 2.883042 3.580567 3.887007 4.465658 10 H 2.752634 3.187295 3.480516 3.690289 4.294397 11 H 2.768492 2.672456 3.959550 4.511314 4.673696 12 C 3.872966 4.275263 4.867611 4.972029 5.837260 13 H 4.275263 4.893215 5.056005 4.920659 6.090539 14 C 4.867611 5.056005 5.995100 6.204840 6.918207 15 H 4.972029 4.920659 6.204840 6.590356 7.026995 16 H 5.837260 6.090539 6.918207 7.026995 7.883318 6 7 8 9 10 6 C 0.000000 7 H 1.099755 0.000000 8 H 1.099444 1.762451 0.000000 9 C 1.551932 2.160870 2.180594 0.000000 10 H 2.160870 3.057637 2.515524 1.099755 0.000000 11 H 2.180594 2.515524 3.085295 1.099444 1.762451 12 C 2.539711 2.752634 2.768492 1.501349 2.144181 13 H 2.883042 3.187295 2.672456 2.205468 2.547056 14 C 3.580567 3.480516 3.959550 2.520793 3.245179 15 H 3.887007 3.690289 4.511314 2.794963 3.573896 16 H 4.465658 4.294397 4.673696 3.512192 4.160057 11 12 13 14 15 11 H 0.000000 12 C 2.143573 0.000000 13 H 3.096656 1.092627 0.000000 14 C 2.655579 1.333007 2.092654 0.000000 15 H 2.474665 2.120202 3.078195 1.089479 0.000000 16 H 3.740246 2.121246 2.439356 1.087374 1.846914 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 1.869119 0.483265 -0.151047 2 1 0 1.865439 1.575886 -0.150357 3 6 0 2.987448 -0.157716 0.188645 4 1 0 3.043828 -1.245622 0.204290 5 1 0 3.896735 0.372126 0.462225 6 6 0 0.564092 -0.168984 -0.505340 7 1 0 0.235751 0.160049 -1.502029 8 1 0 0.690837 -1.259627 -0.562002 9 6 0 -0.564092 0.168984 0.505340 10 1 0 -0.235751 -0.160049 1.502029 11 1 0 -0.690837 1.259627 0.562002 12 6 0 -1.869119 -0.483265 0.151047 13 1 0 -1.865439 -1.575886 0.150357 14 6 0 -2.987448 0.157716 -0.188645 15 1 0 -3.043828 1.245622 -0.204290 16 1 0 -3.896735 -0.372126 -0.462225 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9752787 1.3423576 1.3242776 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6394813330 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= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000552 0.000432 0.002611 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28029734. 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) = -234.611619924 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0103 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 0.000274997 0.001634157 0.001187866 2 1 0.000127102 -0.000437965 0.000022706 3 6 0.001334672 -0.001341234 0.000111602 4 1 -0.000583774 0.000517726 0.000086050 5 1 -0.000403930 0.000338508 -0.000584179 6 6 -0.002364239 -0.001575080 -0.000770096 7 1 0.000350100 0.000090380 0.000025408 8 1 0.000200787 0.000926251 0.000356931 9 6 0.002364239 0.001575080 0.000770096 10 1 -0.000350100 -0.000090380 -0.000025408 11 1 -0.000200787 -0.000926251 -0.000356931 12 6 -0.000274997 -0.001634157 -0.001187866 13 1 -0.000127102 0.000437965 -0.000022706 14 6 -0.001334672 0.001341234 -0.000111602 15 1 0.000583774 -0.000517726 -0.000086050 16 1 0.000403930 -0.000338508 0.000584179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364239 RMS 0.000890088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157766 RMS 0.000414220 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 3 4 DE= -8.99D-04 DEPred=-1.06D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3438D+00 Trust test= 8.44D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01252 0.01301 Eigenvalues --- 0.02681 0.02681 0.02686 0.02732 0.03918 Eigenvalues --- 0.03923 0.05323 0.05378 0.09180 0.09317 Eigenvalues --- 0.12779 0.12978 0.15420 0.15995 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20352 0.21935 Eigenvalues --- 0.22001 0.22235 0.27524 0.28519 0.28904 Eigenvalues --- 0.37107 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37279 0.38937 Eigenvalues --- 0.53930 0.54593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.19850979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09397 -0.09397 Iteration 1 RMS(Cart)= 0.02470977 RMS(Int)= 0.00022541 Iteration 2 RMS(Cart)= 0.00036908 RMS(Int)= 0.00002982 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002982 ClnCor: largest displacement from symmetrization is 3.56D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00044 0.00007 -0.00099 -0.00092 2.06385 R2 2.51902 0.00043 0.00002 0.00050 0.00052 2.51954 R3 2.83714 0.00116 -0.00107 0.00487 0.00380 2.84094 R4 2.05882 -0.00055 -0.00009 -0.00122 -0.00131 2.05750 R5 2.05484 -0.00032 -0.00010 -0.00054 -0.00063 2.05421 R6 2.07824 -0.00010 0.00019 0.00005 0.00024 2.07848 R7 2.07765 -0.00091 0.00009 -0.00230 -0.00220 2.07545 R8 2.93273 -0.00110 -0.00004 -0.00384 -0.00387 2.92885 R9 2.07824 -0.00010 0.00019 0.00005 0.00024 2.07848 R10 2.07765 -0.00091 0.00009 -0.00230 -0.00220 2.07545 R11 2.83714 0.00116 -0.00107 0.00487 0.00380 2.84094 R12 2.06477 -0.00044 0.00007 -0.00099 -0.00092 2.06385 R13 2.51902 0.00043 0.00002 0.00050 0.00052 2.51954 R14 2.05882 -0.00055 -0.00009 -0.00122 -0.00131 2.05750 R15 2.05484 -0.00032 -0.00010 -0.00054 -0.00063 2.05421 A1 2.07546 0.00012 -0.00019 0.00066 0.00037 2.07583 A2 2.01713 0.00040 -0.00085 0.00255 0.00160 2.01873 A3 2.19012 -0.00051 0.00103 -0.00244 -0.00151 2.18860 A4 2.12614 -0.00030 0.00049 -0.00232 -0.00184 2.12430 A5 2.13100 -0.00043 0.00020 -0.00283 -0.00263 2.12837 A6 2.02604 0.00073 -0.00069 0.00513 0.00443 2.03047 A7 1.92134 -0.00017 -0.00037 -0.00122 -0.00158 1.91975 A8 1.92082 -0.00019 0.00046 -0.00399 -0.00353 1.91729 A9 1.96449 -0.00007 0.00000 -0.00038 -0.00038 1.96411 A10 1.85928 0.00011 -0.00045 0.00246 0.00201 1.86129 A11 1.88390 0.00024 0.00000 0.00299 0.00299 1.88689 A12 1.91070 0.00010 0.00032 0.00043 0.00075 1.91145 A13 1.88390 0.00024 0.00000 0.00299 0.00299 1.88689 A14 1.91070 0.00010 0.00032 0.00043 0.00075 1.91145 A15 1.96449 -0.00007 0.00000 -0.00038 -0.00038 1.96411 A16 1.85928 0.00011 -0.00045 0.00246 0.00201 1.86129 A17 1.92134 -0.00017 -0.00037 -0.00122 -0.00158 1.91975 A18 1.92082 -0.00019 0.00046 -0.00399 -0.00353 1.91729 A19 2.01713 0.00040 -0.00085 0.00255 0.00160 2.01873 A20 2.19012 -0.00051 0.00103 -0.00244 -0.00151 2.18860 A21 2.07546 0.00012 -0.00019 0.00066 0.00037 2.07583 A22 2.12614 -0.00030 0.00049 -0.00232 -0.00184 2.12430 A23 2.13100 -0.00043 0.00020 -0.00283 -0.00263 2.12837 A24 2.02604 0.00073 -0.00069 0.00513 0.00443 2.03047 D1 3.14131 -0.00005 -0.00129 0.00648 0.00519 -3.13668 D2 -0.00453 -0.00021 -0.00048 -0.00050 -0.00098 -0.00550 D3 0.03449 -0.00039 -0.00107 -0.02129 -0.02235 0.01214 D4 -3.11135 -0.00055 -0.00026 -0.02826 -0.02852 -3.13987 D5 1.01380 -0.00002 0.02133 0.00724 0.02857 1.04237 D6 3.05804 -0.00010 0.02084 0.00713 0.02797 3.08601 D7 -1.08871 -0.00016 0.02159 0.00453 0.02612 -1.06259 D8 -2.16154 0.00031 0.02113 0.03415 0.05529 -2.10625 D9 -0.11729 0.00023 0.02064 0.03405 0.05470 -0.06260 D10 2.01914 0.00016 0.02139 0.03145 0.05285 2.07199 D11 -1.01768 -0.00009 -0.00046 0.00029 -0.00018 -1.01786 D12 0.99947 0.00023 -0.00082 0.00507 0.00425 1.00371 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12444 0.00031 -0.00036 0.00478 0.00442 -1.12002 D16 1.01768 0.00009 0.00046 -0.00029 0.00018 1.01786 D17 1.12444 -0.00031 0.00036 -0.00478 -0.00442 1.12002 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.99947 -0.00023 0.00082 -0.00507 -0.00425 -1.00371 D20 1.08871 0.00016 -0.02159 -0.00453 -0.02612 1.06259 D21 -2.01914 -0.00016 -0.02139 -0.03145 -0.05285 -2.07199 D22 -1.01380 0.00002 -0.02133 -0.00724 -0.02857 -1.04237 D23 2.16154 -0.00031 -0.02113 -0.03415 -0.05529 2.10625 D24 -3.05804 0.00010 -0.02084 -0.00713 -0.02797 -3.08601 D25 0.11729 -0.00023 -0.02064 -0.03405 -0.05470 0.06260 D26 -0.03449 0.00039 0.00107 0.02129 0.02235 -0.01214 D27 3.11135 0.00055 0.00026 0.02826 0.02852 3.13987 D28 -3.14131 0.00005 0.00129 -0.00648 -0.00519 3.13668 D29 0.00453 0.00021 0.00048 0.00050 0.00098 0.00550 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.062451 0.001800 NO RMS Displacement 0.024663 0.001200 NO Predicted change in Energy=-7.622151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923833 0.512818 -0.068445 2 1 0 1.915911 1.604880 -0.057878 3 6 0 3.051484 -0.127145 0.242194 4 1 0 3.111386 -1.214280 0.241623 5 1 0 3.962987 0.405943 0.500328 6 6 0 0.622074 -0.144248 -0.434205 7 1 0 0.312152 0.170100 -1.441615 8 1 0 0.751779 -1.234228 -0.470767 9 6 0 -0.519392 0.208565 0.553068 10 1 0 -0.209470 -0.105783 1.560478 11 1 0 -0.649097 1.298546 0.589630 12 6 0 -1.821152 -0.448501 0.187308 13 1 0 -1.813229 -1.540563 0.176741 14 6 0 -2.948802 0.191462 -0.123331 15 1 0 -3.008705 1.278597 -0.122760 16 1 0 -3.860305 -0.341626 -0.381465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092142 0.000000 3 C 1.333284 2.092721 0.000000 4 H 2.118795 3.076772 1.088784 0.000000 5 H 2.119687 2.437122 1.087039 1.848587 0.000000 6 C 1.503361 2.207960 2.521872 2.792559 3.512515 7 H 2.144894 2.558392 3.229165 3.547607 4.141903 8 H 2.141902 3.096162 2.650017 2.464882 3.734306 9 C 2.539331 2.872917 3.600070 3.912038 4.487033 10 H 2.754459 3.172174 3.517407 3.741154 4.335341 11 H 2.769549 2.663152 3.980906 4.536148 4.698514 12 C 3.874849 4.271080 4.883529 4.991923 5.855281 13 H 4.271080 4.884194 5.066307 4.935839 6.103955 14 C 4.883529 5.066307 6.019847 6.231789 6.943182 15 H 4.991923 4.935839 6.231789 6.618362 7.053669 16 H 5.855281 6.103955 6.943182 7.053669 7.908244 6 7 8 9 10 6 C 0.000000 7 H 1.099883 0.000000 8 H 1.098279 1.762940 0.000000 9 C 1.549881 2.161413 2.178479 0.000000 10 H 2.161413 3.059537 2.514627 1.099883 0.000000 11 H 2.178479 2.514627 3.082506 1.098279 1.762940 12 C 2.539331 2.754459 2.769549 1.503361 2.144894 13 H 2.872917 3.172174 2.663152 2.207960 2.558392 14 C 3.600070 3.517407 3.980906 2.521872 3.229165 15 H 3.912038 3.741154 4.536148 2.792559 3.547607 16 H 4.487033 4.335341 4.698514 3.512515 4.141903 11 12 13 14 15 11 H 0.000000 12 C 2.141902 0.000000 13 H 3.096162 1.092142 0.000000 14 C 2.650017 1.333284 2.092721 0.000000 15 H 2.464882 2.118795 3.076772 1.088784 0.000000 16 H 3.734306 2.119687 2.437122 1.087039 1.848587 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 1.872492 0.480660 -0.127877 2 1 0 1.864570 1.572722 -0.117309 3 6 0 3.000143 -0.159304 0.182763 4 1 0 3.060046 -1.246438 0.182192 5 1 0 3.911646 0.373784 0.440897 6 6 0 0.570733 -0.176407 -0.493637 7 1 0 0.260811 0.137941 -1.501047 8 1 0 0.700438 -1.266387 -0.530199 9 6 0 -0.570733 0.176407 0.493637 10 1 0 -0.260811 -0.137941 1.501047 11 1 0 -0.700438 1.266387 0.530199 12 6 0 -1.872492 -0.480660 0.127877 13 1 0 -1.864570 -1.572722 0.117309 14 6 0 -3.000143 0.159304 -0.182763 15 1 0 -3.060046 1.246438 -0.182192 16 1 0 -3.911646 -0.373784 -0.440897 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2872732 1.3348347 1.3145434 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4864705581 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= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001160 0.000751 0.000259 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (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) (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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=28029734. 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) = -234.611689907 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0103 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 0.000339220 0.000609805 -0.000762691 2 1 -0.000048364 -0.000147359 0.000212552 3 6 0.000496159 -0.000490853 -0.000096728 4 1 -0.000207812 0.000132682 0.000089808 5 1 -0.000235095 0.000114989 0.000099836 6 6 -0.000953858 -0.000339044 0.000727121 7 1 0.000326368 0.000117947 0.000121130 8 1 0.000120363 0.000208137 0.000011185 9 6 0.000953858 0.000339044 -0.000727121 10 1 -0.000326368 -0.000117947 -0.000121130 11 1 -0.000120363 -0.000208137 -0.000011185 12 6 -0.000339220 -0.000609805 0.000762691 13 1 0.000048364 0.000147359 -0.000212552 14 6 -0.000496159 0.000490853 0.000096728 15 1 0.000207812 -0.000132682 -0.000089808 16 1 0.000235095 -0.000114989 -0.000099836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953858 RMS 0.000383415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451202 RMS 0.000184180 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 4 5 DE= -7.00D-05 DEPred=-7.62D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.4000D+00 4.7613D-01 Trust test= 9.18D-01 RLast= 1.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01250 0.01573 Eigenvalues --- 0.02569 0.02681 0.02682 0.03058 0.03925 Eigenvalues --- 0.04042 0.05295 0.05319 0.08980 0.09181 Eigenvalues --- 0.12774 0.12986 0.14265 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.19906 0.21939 Eigenvalues --- 0.22000 0.22634 0.26851 0.28519 0.28635 Eigenvalues --- 0.37067 0.37157 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.38578 Eigenvalues --- 0.53930 0.54441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.79104261D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91039 0.10723 -0.01762 Iteration 1 RMS(Cart)= 0.00207984 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 7.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06385 -0.00014 0.00010 -0.00072 -0.00062 2.06323 R2 2.51954 0.00018 -0.00004 0.00055 0.00051 2.52005 R3 2.84094 0.00029 -0.00054 0.00238 0.00184 2.84278 R4 2.05750 -0.00014 0.00010 -0.00072 -0.00062 2.05688 R5 2.05421 -0.00012 0.00004 -0.00051 -0.00047 2.05373 R6 2.07848 -0.00017 0.00001 -0.00061 -0.00060 2.07788 R7 2.07545 -0.00019 0.00022 -0.00119 -0.00098 2.07447 R8 2.92885 -0.00043 0.00034 -0.00243 -0.00209 2.92676 R9 2.07848 -0.00017 0.00001 -0.00061 -0.00060 2.07788 R10 2.07545 -0.00019 0.00022 -0.00119 -0.00098 2.07447 R11 2.84094 0.00029 -0.00054 0.00238 0.00184 2.84278 R12 2.06385 -0.00014 0.00010 -0.00072 -0.00062 2.06323 R13 2.51954 0.00018 -0.00004 0.00055 0.00051 2.52005 R14 2.05750 -0.00014 0.00010 -0.00072 -0.00062 2.05688 R15 2.05421 -0.00012 0.00004 -0.00051 -0.00047 2.05373 A1 2.07583 0.00012 -0.00007 0.00064 0.00058 2.07640 A2 2.01873 0.00014 -0.00030 0.00145 0.00114 2.01988 A3 2.18860 -0.00026 0.00033 -0.00213 -0.00180 2.18681 A4 2.12430 -0.00009 0.00026 -0.00118 -0.00093 2.12337 A5 2.12837 -0.00016 0.00027 -0.00163 -0.00136 2.12701 A6 2.03047 0.00025 -0.00053 0.00287 0.00233 2.03280 A7 1.91975 -0.00038 0.00007 -0.00336 -0.00329 1.91646 A8 1.91729 -0.00019 0.00040 -0.00182 -0.00142 1.91587 A9 1.96411 0.00045 0.00003 0.00165 0.00168 1.96580 A10 1.86129 0.00009 -0.00026 0.00111 0.00085 1.86214 A11 1.88689 0.00005 -0.00027 0.00157 0.00131 1.88820 A12 1.91145 -0.00004 -0.00001 0.00088 0.00087 1.91232 A13 1.88689 0.00005 -0.00027 0.00157 0.00131 1.88820 A14 1.91145 -0.00004 -0.00001 0.00088 0.00087 1.91232 A15 1.96411 0.00045 0.00003 0.00165 0.00168 1.96580 A16 1.86129 0.00009 -0.00026 0.00111 0.00085 1.86214 A17 1.91975 -0.00038 0.00007 -0.00336 -0.00329 1.91646 A18 1.91729 -0.00019 0.00040 -0.00182 -0.00142 1.91587 A19 2.01873 0.00014 -0.00030 0.00145 0.00114 2.01988 A20 2.18860 -0.00026 0.00033 -0.00213 -0.00180 2.18681 A21 2.07583 0.00012 -0.00007 0.00064 0.00058 2.07640 A22 2.12430 -0.00009 0.00026 -0.00118 -0.00093 2.12337 A23 2.12837 -0.00016 0.00027 -0.00163 -0.00136 2.12701 A24 2.03047 0.00025 -0.00053 0.00287 0.00233 2.03280 D1 -3.13668 -0.00021 -0.00071 -0.00854 -0.00925 3.13726 D2 -0.00550 0.00005 0.00000 -0.00168 -0.00169 -0.00719 D3 0.01214 -0.00003 0.00180 -0.00249 -0.00069 0.01145 D4 -3.13987 0.00023 0.00251 0.00437 0.00687 -3.13300 D5 1.04237 0.00020 0.00144 0.00674 0.00818 1.05054 D6 3.08601 -0.00003 0.00140 0.00502 0.00643 3.09244 D7 -1.06259 0.00009 0.00171 0.00598 0.00769 -1.05490 D8 -2.10625 0.00003 -0.00099 0.00086 -0.00013 -2.10638 D9 -0.06260 -0.00020 -0.00103 -0.00086 -0.00188 -0.06448 D10 2.07199 -0.00008 -0.00072 0.00010 -0.00062 2.07136 D11 -1.01786 -0.00015 -0.00007 -0.00209 -0.00216 -1.02002 D12 1.00371 -0.00003 -0.00054 0.00057 0.00004 1.00375 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12002 0.00012 -0.00046 0.00266 0.00220 -1.11782 D16 1.01786 0.00015 0.00007 0.00209 0.00216 1.02002 D17 1.12002 -0.00012 0.00046 -0.00266 -0.00220 1.11782 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00371 0.00003 0.00054 -0.00057 -0.00004 -1.00375 D20 1.06259 -0.00009 -0.00171 -0.00598 -0.00769 1.05490 D21 -2.07199 0.00008 0.00072 -0.00010 0.00062 -2.07136 D22 -1.04237 -0.00020 -0.00144 -0.00674 -0.00818 -1.05054 D23 2.10625 -0.00003 0.00099 -0.00086 0.00013 2.10638 D24 -3.08601 0.00003 -0.00140 -0.00502 -0.00643 -3.09244 D25 0.06260 0.00020 0.00103 0.00086 0.00188 0.06448 D26 -0.01214 0.00003 -0.00180 0.00249 0.00069 -0.01145 D27 3.13987 -0.00023 -0.00251 -0.00437 -0.00687 3.13300 D28 3.13668 0.00021 0.00071 0.00854 0.00925 -3.13726 D29 0.00550 -0.00005 0.00000 0.00168 0.00169 0.00719 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.005160 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-1.228730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924848 0.514000 -0.071176 2 1 0 1.916063 1.605663 -0.055401 3 6 0 3.051984 -0.127400 0.239523 4 1 0 3.108778 -1.214370 0.241695 5 1 0 3.962155 0.405769 0.501113 6 6 0 0.621735 -0.144425 -0.433667 7 1 0 0.313512 0.169230 -1.441468 8 1 0 0.753241 -1.233712 -0.468872 9 6 0 -0.519053 0.208742 0.552530 10 1 0 -0.210830 -0.104913 1.560331 11 1 0 -0.650559 1.298029 0.587735 12 6 0 -1.822166 -0.449683 0.190039 13 1 0 -1.813381 -1.541346 0.174264 14 6 0 -2.949302 0.191717 -0.120660 15 1 0 -3.006096 1.278687 -0.122832 16 1 0 -3.859474 -0.341452 -0.382250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091812 0.000000 3 C 1.333553 2.093037 0.000000 4 H 2.118217 3.076267 1.088455 0.000000 5 H 2.118927 2.436380 1.086789 1.849433 0.000000 6 C 1.504335 2.209338 2.521821 2.790391 3.512113 7 H 2.143121 2.559822 3.226910 3.544136 4.140311 8 H 2.141336 3.095992 2.647635 2.460455 3.731743 9 C 2.540638 2.872414 3.600454 3.909351 4.485833 10 H 2.757896 3.171804 3.520085 3.740253 4.335499 11 H 2.771567 2.663797 3.982703 4.534811 4.699017 12 C 3.877760 4.273060 4.885043 4.990153 5.855505 13 H 4.273060 4.885199 5.067078 4.933469 6.103680 14 C 4.885043 5.067078 6.020548 6.229664 6.942670 15 H 4.990153 4.933469 6.229664 6.613615 7.050378 16 H 5.855505 6.103680 6.942670 7.050378 7.906741 6 7 8 9 10 6 C 0.000000 7 H 1.099565 0.000000 8 H 1.097761 1.762825 0.000000 9 C 1.548777 2.161193 2.177767 0.000000 10 H 2.161193 3.059557 2.514217 1.099565 0.000000 11 H 2.177767 2.514217 3.081685 1.097761 1.762825 12 C 2.540638 2.757896 2.771567 1.504335 2.143121 13 H 2.872414 3.171804 2.663797 2.209338 2.559822 14 C 3.600454 3.520085 3.982703 2.521821 3.226910 15 H 3.909351 3.740253 4.534811 2.790391 3.544136 16 H 4.485833 4.335499 4.699017 3.512113 4.140311 11 12 13 14 15 11 H 0.000000 12 C 2.141336 0.000000 13 H 3.095992 1.091812 0.000000 14 C 2.647635 1.333553 2.093037 0.000000 15 H 2.460455 2.118217 3.076267 1.088455 0.000000 16 H 3.731743 2.118927 2.436380 1.086789 1.849433 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 1.873507 0.481841 -0.130607 2 1 0 1.864722 1.573504 -0.114833 3 6 0 3.000643 -0.159559 0.180091 4 1 0 3.057437 -1.246529 0.182264 5 1 0 3.910815 0.373610 0.441682 6 6 0 0.570394 -0.176583 -0.493099 7 1 0 0.262171 0.137072 -1.500900 8 1 0 0.701900 -1.265871 -0.528304 9 6 0 -0.570394 0.176583 0.493099 10 1 0 -0.262171 -0.137072 1.500900 11 1 0 -0.701900 1.265871 0.528304 12 6 0 -1.873507 -0.481841 0.130607 13 1 0 -1.864722 -1.573504 0.114833 14 6 0 -3.000643 0.159559 -0.180091 15 1 0 -3.057437 1.246529 -0.182264 16 1 0 -3.910815 -0.373610 -0.441682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2807981 1.3344994 1.3140605 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4735989138 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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000292 -0.000018 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (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) (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=28029734. 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) = -234.611700256 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0103 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 -0.000009804 -0.000133963 0.000064422 2 1 -0.000009944 0.000036928 -0.000109721 3 6 -0.000109927 0.000028101 0.000100279 4 1 0.000019491 -0.000038266 -0.000082964 5 1 0.000045869 0.000022279 -0.000020555 6 6 -0.000136726 0.000187336 0.000357029 7 1 -0.000015430 0.000014236 -0.000074908 8 1 0.000072303 -0.000103597 -0.000058493 9 6 0.000136726 -0.000187336 -0.000357029 10 1 0.000015430 -0.000014236 0.000074908 11 1 -0.000072303 0.000103597 0.000058493 12 6 0.000009804 0.000133963 -0.000064422 13 1 0.000009944 -0.000036928 0.000109721 14 6 0.000109927 -0.000028101 -0.000100279 15 1 -0.000019491 0.000038266 0.000082964 16 1 -0.000045869 -0.000022279 0.000020555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357029 RMS 0.000107445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228339 RMS 0.000053208 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 4 5 6 DE= -1.03D-05 DEPred=-1.23D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0143D-02 Trust test= 8.42D-01 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00237 0.00237 0.01250 0.01639 Eigenvalues --- 0.02681 0.02681 0.02734 0.03334 0.03916 Eigenvalues --- 0.04032 0.05313 0.05326 0.08107 0.09201 Eigenvalues --- 0.12784 0.13097 0.14193 0.15919 0.15999 Eigenvalues --- 0.16000 0.16000 0.16039 0.19872 0.21943 Eigenvalues --- 0.22000 0.22057 0.26960 0.28519 0.28697 Eigenvalues --- 0.37131 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37292 0.39141 Eigenvalues --- 0.53930 0.54568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.07636398D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88322 0.12398 -0.02109 0.01389 Iteration 1 RMS(Cart)= 0.00130016 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 2.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06323 0.00004 0.00006 0.00000 0.00005 2.06328 R2 2.52005 -0.00004 -0.00006 0.00002 -0.00004 2.52001 R3 2.84278 -0.00010 -0.00003 -0.00022 -0.00025 2.84253 R4 2.05688 0.00004 0.00008 -0.00001 0.00006 2.05695 R5 2.05373 0.00004 0.00006 0.00001 0.00008 2.05381 R6 2.07788 0.00008 0.00004 0.00008 0.00012 2.07800 R7 2.07447 0.00011 0.00008 0.00015 0.00023 2.07470 R8 2.92676 -0.00023 0.00022 -0.00097 -0.00075 2.92601 R9 2.07788 0.00008 0.00004 0.00008 0.00012 2.07800 R10 2.07447 0.00011 0.00008 0.00015 0.00023 2.07470 R11 2.84278 -0.00010 -0.00003 -0.00022 -0.00025 2.84253 R12 2.06323 0.00004 0.00006 0.00000 0.00005 2.06328 R13 2.52005 -0.00004 -0.00006 0.00002 -0.00004 2.52001 R14 2.05688 0.00004 0.00008 -0.00001 0.00006 2.05695 R15 2.05373 0.00004 0.00006 0.00001 0.00008 2.05381 A1 2.07640 0.00004 -0.00004 0.00029 0.00026 2.07666 A2 2.01988 -0.00004 0.00000 -0.00015 -0.00014 2.01973 A3 2.18681 0.00000 0.00005 -0.00014 -0.00010 2.18671 A4 2.12337 -0.00001 0.00002 -0.00011 -0.00008 2.12329 A5 2.12701 0.00000 0.00011 -0.00014 -0.00003 2.12698 A6 2.03280 0.00000 -0.00014 0.00024 0.00011 2.03291 A7 1.91646 -0.00002 0.00043 -0.00085 -0.00042 1.91604 A8 1.91587 -0.00006 0.00007 -0.00043 -0.00036 1.91551 A9 1.96580 0.00005 -0.00020 0.00058 0.00038 1.96617 A10 1.86214 -0.00001 -0.00002 -0.00019 -0.00021 1.86193 A11 1.88820 -0.00002 -0.00013 0.00010 -0.00003 1.88817 A12 1.91232 0.00005 -0.00014 0.00076 0.00062 1.91294 A13 1.88820 -0.00002 -0.00013 0.00010 -0.00003 1.88817 A14 1.91232 0.00005 -0.00014 0.00076 0.00062 1.91294 A15 1.96580 0.00005 -0.00020 0.00058 0.00038 1.96617 A16 1.86214 -0.00001 -0.00002 -0.00019 -0.00021 1.86193 A17 1.91646 -0.00002 0.00043 -0.00085 -0.00042 1.91604 A18 1.91587 -0.00006 0.00007 -0.00043 -0.00036 1.91551 A19 2.01988 -0.00004 0.00000 -0.00015 -0.00014 2.01973 A20 2.18681 0.00000 0.00005 -0.00014 -0.00010 2.18671 A21 2.07640 0.00004 -0.00004 0.00029 0.00026 2.07666 A22 2.12337 -0.00001 0.00002 -0.00011 -0.00008 2.12329 A23 2.12701 0.00000 0.00011 -0.00014 -0.00003 2.12698 A24 2.03280 0.00000 -0.00014 0.00024 0.00011 2.03291 D1 3.13726 0.00010 0.00131 0.00182 0.00313 3.14038 D2 -0.00719 0.00000 0.00026 0.00033 0.00059 -0.00660 D3 0.01145 0.00005 0.00008 0.00126 0.00134 0.01279 D4 -3.13300 -0.00005 -0.00097 -0.00023 -0.00120 -3.13420 D5 1.05054 -0.00001 -0.00390 0.00032 -0.00359 1.04696 D6 3.09244 -0.00007 -0.00363 -0.00067 -0.00430 3.08814 D7 -1.05490 -0.00001 -0.00390 0.00039 -0.00351 -1.05841 D8 -2.10638 0.00003 -0.00271 0.00086 -0.00185 -2.10823 D9 -0.06448 -0.00003 -0.00244 -0.00013 -0.00257 -0.06705 D10 2.07136 0.00003 -0.00271 0.00094 -0.00177 2.06959 D11 -1.02002 0.00000 0.00032 -0.00063 -0.00031 -1.02033 D12 1.00375 0.00000 0.00015 -0.00039 -0.00024 1.00351 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11782 0.00001 -0.00017 0.00024 0.00007 -1.11775 D16 1.02002 0.00000 -0.00032 0.00063 0.00031 1.02033 D17 1.11782 -0.00001 0.00017 -0.00024 -0.00007 1.11775 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00375 0.00000 -0.00015 0.00039 0.00024 -1.00351 D20 1.05490 0.00001 0.00390 -0.00039 0.00351 1.05841 D21 -2.07136 -0.00003 0.00271 -0.00094 0.00177 -2.06959 D22 -1.05054 0.00001 0.00390 -0.00032 0.00359 -1.04696 D23 2.10638 -0.00003 0.00271 -0.00086 0.00185 2.10823 D24 -3.09244 0.00007 0.00363 0.00067 0.00430 -3.08814 D25 0.06448 0.00003 0.00244 0.00013 0.00257 0.06705 D26 -0.01145 -0.00005 -0.00008 -0.00126 -0.00134 -0.01279 D27 3.13300 0.00005 0.00097 0.00023 0.00120 3.13420 D28 -3.13726 -0.00010 -0.00131 -0.00182 -0.00313 -3.14038 D29 0.00719 0.00000 -0.00026 -0.00033 -0.00059 0.00660 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004891 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-9.832099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924717 0.514289 -0.071163 2 1 0 1.916662 1.606019 -0.057989 3 6 0 3.051374 -0.127409 0.240576 4 1 0 3.107884 -1.214429 0.242432 5 1 0 3.962006 0.405581 0.501104 6 6 0 0.621626 -0.143853 -0.433685 7 1 0 0.313410 0.170849 -1.441233 8 1 0 0.753738 -1.233141 -0.470398 9 6 0 -0.518944 0.208170 0.552548 10 1 0 -0.210728 -0.106532 1.560096 11 1 0 -0.651056 1.297458 0.589261 12 6 0 -1.822036 -0.449971 0.190026 13 1 0 -1.813980 -1.541701 0.176852 14 6 0 -2.948692 0.191726 -0.121713 15 1 0 -3.005202 1.278746 -0.123569 16 1 0 -3.859324 -0.341263 -0.382241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091839 0.000000 3 C 1.333534 2.093200 0.000000 4 H 2.118180 3.076392 1.088489 0.000000 5 H 2.118927 2.436610 1.086832 1.849558 0.000000 6 C 1.504200 2.209144 2.521621 2.790115 3.511957 7 H 2.142744 2.558025 3.227056 3.544405 4.140051 8 H 2.141049 3.095691 2.647123 2.459772 3.731248 9 C 2.540513 2.873833 3.599599 3.908176 4.485592 10 H 2.757998 3.174401 3.518931 3.738564 4.335370 11 H 2.772025 2.665955 3.982438 4.534258 4.699315 12 C 3.877651 4.273929 4.884334 4.989113 5.855243 13 H 4.273929 4.886817 5.067145 4.933169 6.104020 14 C 4.884334 5.067145 6.019460 6.228321 6.942001 15 H 4.989113 4.933169 6.228321 6.612087 7.049441 16 H 5.855243 6.104020 6.942001 7.049441 7.906407 6 7 8 9 10 6 C 0.000000 7 H 1.099630 0.000000 8 H 1.097884 1.762838 0.000000 9 C 1.548379 2.160873 2.177962 0.000000 10 H 2.160873 3.059352 2.514428 1.099630 0.000000 11 H 2.177962 2.514428 3.082249 1.097884 1.762838 12 C 2.540513 2.757998 2.772025 1.504200 2.142744 13 H 2.873833 3.174401 2.665955 2.209144 2.558025 14 C 3.599599 3.518931 3.982438 2.521621 3.227056 15 H 3.908176 3.738564 4.534258 2.790115 3.544405 16 H 4.485592 4.335370 4.699315 3.511957 4.140051 11 12 13 14 15 11 H 0.000000 12 C 2.141049 0.000000 13 H 3.095691 1.091839 0.000000 14 C 2.647123 1.333534 2.093200 0.000000 15 H 2.459772 2.118180 3.076392 1.088489 0.000000 16 H 3.731248 2.118927 2.436610 1.086832 1.849558 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 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2739983 1.3348299 1.3144329 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859237419 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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\anti2_ci_B3LYP631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000072 -0.000018 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (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) (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) (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=28029734. 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) = -234.611701269 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0103 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 0.000035018 -0.000059983 -0.000004843 2 1 -0.000008518 0.000017286 0.000000929 3 6 -0.000029756 0.000040088 -0.000019713 4 1 0.000000309 -0.000014949 0.000011893 5 1 0.000018831 -0.000001840 0.000000147 6 6 -0.000049861 0.000097374 0.000116010 7 1 -0.000016328 -0.000009365 -0.000049711 8 1 -0.000000951 -0.000040212 -0.000010694 9 6 0.000049861 -0.000097374 -0.000116010 10 1 0.000016328 0.000009365 0.000049711 11 1 0.000000951 0.000040212 0.000010694 12 6 -0.000035018 0.000059983 0.000004843 13 1 0.000008518 -0.000017286 -0.000000929 14 6 0.000029756 -0.000040088 0.000019713 15 1 -0.000000309 0.000014949 -0.000011893 16 1 -0.000018831 0.000001840 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116010 RMS 0.000040212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079945 RMS 0.000017266 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.01D-06 DEPred=-9.83D-07 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.4000D+00 3.5940D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00237 0.00237 0.01250 0.01652 Eigenvalues --- 0.02681 0.02681 0.02801 0.03605 0.03914 Eigenvalues --- 0.04038 0.05312 0.05315 0.08061 0.09206 Eigenvalues --- 0.12787 0.13158 0.14324 0.15798 0.15999 Eigenvalues --- 0.16000 0.16000 0.16009 0.19950 0.21272 Eigenvalues --- 0.21943 0.22000 0.26596 0.27629 0.28519 Eigenvalues --- 0.36977 0.37197 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.38456 Eigenvalues --- 0.53930 0.54472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.20257595D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00132 -0.00473 0.00008 0.00263 0.00070 Iteration 1 RMS(Cart)= 0.00021730 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R2 2.52001 -0.00002 0.00000 -0.00004 -0.00004 2.51997 R3 2.84253 0.00001 -0.00001 0.00000 -0.00001 2.84252 R4 2.05695 0.00001 0.00001 0.00003 0.00004 2.05699 R5 2.05381 0.00002 0.00000 0.00004 0.00004 2.05386 R6 2.07800 0.00005 0.00000 0.00014 0.00014 2.07814 R7 2.07470 0.00004 0.00001 0.00011 0.00012 2.07482 R8 2.92601 -0.00008 0.00002 -0.00036 -0.00034 2.92568 R9 2.07800 0.00005 0.00000 0.00014 0.00014 2.07814 R10 2.07470 0.00004 0.00001 0.00011 0.00012 2.07482 R11 2.84253 0.00001 -0.00001 0.00000 -0.00001 2.84252 R12 2.06328 0.00002 0.00000 0.00005 0.00005 2.06333 R13 2.52001 -0.00002 0.00000 -0.00004 -0.00004 2.51997 R14 2.05695 0.00001 0.00001 0.00003 0.00004 2.05699 R15 2.05381 0.00002 0.00000 0.00004 0.00004 2.05386 A1 2.07666 0.00000 0.00000 0.00001 0.00001 2.07667 A2 2.01973 -0.00002 0.00000 -0.00011 -0.00011 2.01962 A3 2.18671 0.00002 0.00000 0.00010 0.00010 2.18681 A4 2.12329 0.00000 0.00001 -0.00002 -0.00002 2.12327 A5 2.12698 0.00001 0.00001 0.00007 0.00008 2.12706 A6 2.03291 -0.00001 -0.00002 -0.00004 -0.00006 2.03285 A7 1.91604 0.00000 0.00002 0.00003 0.00005 1.91609 A8 1.91551 0.00000 0.00001 -0.00005 -0.00004 1.91547 A9 1.96617 0.00001 0.00000 0.00013 0.00013 1.96630 A10 1.86193 -0.00001 -0.00001 -0.00019 -0.00020 1.86173 A11 1.88817 0.00000 -0.00001 0.00007 0.00006 1.88823 A12 1.91294 0.00000 -0.00001 -0.00001 -0.00002 1.91293 A13 1.88817 0.00000 -0.00001 0.00007 0.00006 1.88823 A14 1.91294 0.00000 -0.00001 -0.00001 -0.00002 1.91293 A15 1.96617 0.00001 0.00000 0.00013 0.00013 1.96630 A16 1.86193 -0.00001 -0.00001 -0.00019 -0.00020 1.86173 A17 1.91604 0.00000 0.00002 0.00003 0.00005 1.91609 A18 1.91551 0.00000 0.00001 -0.00005 -0.00004 1.91547 A19 2.01973 -0.00002 0.00000 -0.00011 -0.00011 2.01962 A20 2.18671 0.00002 0.00000 0.00010 0.00010 2.18681 A21 2.07666 0.00000 0.00000 0.00001 0.00001 2.07667 A22 2.12329 0.00000 0.00001 -0.00002 -0.00002 2.12327 A23 2.12698 0.00001 0.00001 0.00007 0.00008 2.12706 A24 2.03291 -0.00001 -0.00002 -0.00004 -0.00006 2.03285 D1 3.14038 -0.00001 0.00003 -0.00033 -0.00031 3.14008 D2 -0.00660 0.00000 0.00001 -0.00014 -0.00013 -0.00673 D3 0.01279 -0.00001 0.00009 -0.00032 -0.00023 0.01256 D4 -3.13420 0.00000 0.00007 -0.00012 -0.00005 -3.13425 D5 1.04696 0.00001 -0.00029 0.00017 -0.00011 1.04684 D6 3.08814 0.00000 -0.00028 -0.00007 -0.00035 3.08779 D7 -1.05841 0.00000 -0.00028 -0.00003 -0.00031 -1.05871 D8 -2.10823 0.00000 -0.00034 0.00016 -0.00019 -2.10842 D9 -0.06705 -0.00001 -0.00033 -0.00009 -0.00042 -0.06747 D10 2.06959 -0.00001 -0.00034 -0.00005 -0.00038 2.06921 D11 -1.02033 0.00001 0.00001 0.00017 0.00019 -1.02014 D12 1.00351 0.00000 -0.00001 -0.00002 -0.00003 1.00348 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11775 -0.00001 -0.00002 -0.00020 -0.00021 -1.11797 D16 1.02033 -0.00001 -0.00001 -0.00017 -0.00019 1.02014 D17 1.11775 0.00001 0.00002 0.00020 0.00021 1.11797 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00351 0.00000 0.00001 0.00002 0.00003 -1.00348 D20 1.05841 0.00000 0.00028 0.00003 0.00031 1.05871 D21 -2.06959 0.00001 0.00034 0.00005 0.00038 -2.06921 D22 -1.04696 -0.00001 0.00029 -0.00017 0.00011 -1.04684 D23 2.10823 0.00000 0.00034 -0.00016 0.00019 2.10842 D24 -3.08814 0.00000 0.00028 0.00007 0.00035 -3.08779 D25 0.06705 0.00001 0.00033 0.00009 0.00042 0.06747 D26 -0.01279 0.00001 -0.00009 0.00032 0.00023 -0.01256 D27 3.13420 0.00000 -0.00007 0.00012 0.00005 3.13425 D28 -3.14038 0.00001 -0.00003 0.00033 0.00031 -3.14008 D29 0.00660 0.00000 -0.00001 0.00014 0.00013 0.00673 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-5.171985D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0979 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5484 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.984 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7222 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2893 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.6556 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8669 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4769 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7808 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7505 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6534 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6806 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1843 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6034 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1843 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6034 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6534 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6806 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7808 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7505 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7222 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2893 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.984 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6556 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8669 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4769 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9308 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.3784 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.733 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.5762 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 59.9862 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 176.9374 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -60.6421 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -120.7927 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -3.8416 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 118.5789 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.4606 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 57.4968 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0425 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4606 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0425 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4968 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6421 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5789 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -59.9862 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7927 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9374 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8416 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.733 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5762 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9308 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924717 0.514289 -0.071163 2 1 0 1.916662 1.606019 -0.057989 3 6 0 3.051374 -0.127409 0.240576 4 1 0 3.107884 -1.214429 0.242432 5 1 0 3.962006 0.405581 0.501104 6 6 0 0.621626 -0.143853 -0.433685 7 1 0 0.313410 0.170849 -1.441233 8 1 0 0.753738 -1.233141 -0.470398 9 6 0 -0.518944 0.208170 0.552548 10 1 0 -0.210728 -0.106532 1.560096 11 1 0 -0.651056 1.297458 0.589261 12 6 0 -1.822036 -0.449971 0.190026 13 1 0 -1.813980 -1.541701 0.176852 14 6 0 -2.948692 0.191726 -0.121713 15 1 0 -3.005202 1.278746 -0.123569 16 1 0 -3.859324 -0.341263 -0.382241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091839 0.000000 3 C 1.333534 2.093200 0.000000 4 H 2.118180 3.076392 1.088489 0.000000 5 H 2.118927 2.436610 1.086832 1.849558 0.000000 6 C 1.504200 2.209144 2.521621 2.790115 3.511957 7 H 2.142744 2.558025 3.227056 3.544405 4.140051 8 H 2.141049 3.095691 2.647123 2.459772 3.731248 9 C 2.540513 2.873833 3.599599 3.908176 4.485592 10 H 2.757998 3.174401 3.518931 3.738564 4.335370 11 H 2.772025 2.665955 3.982438 4.534258 4.699315 12 C 3.877651 4.273929 4.884334 4.989113 5.855243 13 H 4.273929 4.886817 5.067145 4.933169 6.104020 14 C 4.884334 5.067145 6.019460 6.228321 6.942001 15 H 4.989113 4.933169 6.228321 6.612087 7.049441 16 H 5.855243 6.104020 6.942001 7.049441 7.906407 6 7 8 9 10 6 C 0.000000 7 H 1.099630 0.000000 8 H 1.097884 1.762838 0.000000 9 C 1.548379 2.160873 2.177962 0.000000 10 H 2.160873 3.059352 2.514428 1.099630 0.000000 11 H 2.177962 2.514428 3.082249 1.097884 1.762838 12 C 2.540513 2.757998 2.772025 1.504200 2.142744 13 H 2.873833 3.174401 2.665955 2.209144 2.558025 14 C 3.599599 3.518931 3.982438 2.521621 3.227056 15 H 3.908176 3.738564 4.534258 2.790115 3.544405 16 H 4.485592 4.335370 4.699315 3.511957 4.140051 11 12 13 14 15 11 H 0.000000 12 C 2.141049 0.000000 13 H 3.095691 1.091839 0.000000 14 C 2.647123 1.333534 2.093200 0.000000 15 H 2.459772 2.118180 3.076392 1.088489 0.000000 16 H 3.731248 2.118927 2.436610 1.086832 1.849558 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 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2739983 1.3348299 1.3144329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76792 -0.70911 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47486 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38015 -0.35062 -0.33833 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24662 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15799 0.18785 0.18830 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24353 0.29683 0.31246 Alpha virt. eigenvalues -- 0.37520 0.37741 0.48795 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58045 0.60560 0.60756 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67848 0.68781 0.70369 Alpha virt. eigenvalues -- 0.74654 0.76290 0.79369 0.83504 0.84901 Alpha virt. eigenvalues -- 0.86696 0.87557 0.90049 0.90135 0.93159 Alpha virt. eigenvalues -- 0.93342 0.95926 0.96572 0.99383 1.10445 Alpha virt. eigenvalues -- 1.17508 1.18913 1.30465 1.30958 1.33678 Alpha virt. eigenvalues -- 1.37828 1.47340 1.48768 1.60928 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71139 1.75442 1.85524 1.90211 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98940 1.99924 2.01715 Alpha virt. eigenvalues -- 2.08913 2.13621 2.20151 2.23354 2.25374 Alpha virt. eigenvalues -- 2.34896 2.35748 2.41827 2.46354 2.51932 Alpha virt. eigenvalues -- 2.59866 2.61717 2.78455 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93624 4.10564 4.12834 4.18608 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770346 0.367103 0.684993 -0.035268 -0.024699 0.388357 2 H 0.367103 0.610142 -0.047487 0.006119 -0.008201 -0.056897 3 C 0.684993 -0.047487 5.007068 0.368726 0.365377 -0.032350 4 H -0.035268 0.006119 0.368726 0.574891 -0.043778 -0.012408 5 H -0.024699 -0.008201 0.365377 -0.043778 0.568451 0.004904 6 C 0.388357 -0.056897 -0.032350 -0.012408 0.004904 5.054605 7 H -0.032388 -0.001954 0.000820 0.000154 -0.000207 0.363112 8 H -0.037926 0.005399 -0.006774 0.007086 0.000054 0.367812 9 C -0.041056 -0.002109 -0.001596 0.000191 -0.000103 0.351899 10 H 0.000502 -0.000168 0.001652 0.000066 -0.000051 -0.043992 11 H -0.002062 0.004042 0.000082 0.000020 0.000005 -0.038437 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 -0.041056 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002109 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001596 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.032388 -0.037926 -0.041056 0.000502 -0.002062 0.003961 2 H -0.001954 0.005399 -0.002109 -0.000168 0.004042 0.000030 3 C 0.000820 -0.006774 -0.001596 0.001652 0.000082 -0.000045 4 H 0.000154 0.007086 0.000191 0.000066 0.000020 -0.000008 5 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 6 C 0.363112 0.367812 0.351899 -0.043992 -0.038437 -0.041056 7 H 0.596197 -0.035471 -0.043992 0.006298 -0.004587 0.000502 8 H -0.035471 0.597619 -0.038437 -0.004587 0.005348 -0.002062 9 C -0.043992 -0.038437 5.054605 0.363112 0.367812 0.388357 10 H 0.006298 -0.004587 0.363112 0.596197 -0.035471 -0.032388 11 H -0.004587 0.005348 0.367812 -0.035471 0.597619 -0.037926 12 C 0.000502 -0.002062 0.388357 -0.032388 -0.037926 4.770346 13 H -0.000168 0.004042 -0.056897 -0.001954 0.005399 0.367103 14 C 0.001652 0.000082 -0.032350 0.000820 -0.006774 0.684993 15 H 0.000066 0.000020 -0.012408 0.000154 0.007086 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024699 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002109 -0.001596 0.000191 -0.000103 7 H -0.000168 0.001652 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056897 -0.032350 -0.012408 0.004904 10 H -0.001954 0.000820 0.000154 -0.000207 11 H 0.005399 -0.006774 0.007086 0.000054 12 C 0.367103 0.684993 -0.035268 -0.024699 13 H 0.610142 -0.047487 0.006119 -0.008201 14 C -0.047487 5.007068 0.368726 0.365377 15 H 0.006119 0.368726 0.574891 -0.043778 16 H -0.008201 0.365377 -0.043778 0.568451 Mulliken charges: 1 1 C -0.041840 2 H 0.123974 3 C -0.340465 4 H 0.134208 5 H 0.138246 6 C -0.301930 7 H 0.150017 8 H 0.137790 9 C -0.301930 10 H 0.150017 11 H 0.137790 12 C -0.041840 13 H 0.123974 14 C -0.340465 15 H 0.134208 16 H 0.138246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082134 3 C -0.068010 6 C -0.014124 9 C -0.014124 12 C 0.082134 14 C -0.068010 Electronic spatial extent (au): = 926.2354 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= -38.4190 YY= -35.7646 ZZ= -40.5350 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1795 YY= 2.4750 ZZ= -2.2955 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 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= -1040.0685 YYYY= -100.5973 ZZZZ= -84.2892 XXXY= -1.4412 XXXZ= 22.1354 YYYX= -9.1336 YYYZ= -1.0676 ZZZX= -8.1253 ZZZY= -1.9043 XXYY= -186.8647 XXZZ= -214.9790 YYZZ= -33.4336 XXYZ= 1.8660 YYXZ= -1.7091 ZZXY= -2.8848 N-N= 2.114859237419D+02 E-N=-9.649387347909D+02 KE= 2.322232573695D+02 Symmetry AG KE= 1.176804534778D+02 Symmetry AU KE= 1.145428038917D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C6H10|AM2912|20-Ja n-2015|0||# opt rb3lyp/6-31g(d) geom=connectivity||Anti2_ci_B3LYP/6-31 G*||0,1|C,1.9247174891,0.5142885378,-0.0711631688|H,1.9166620667,1.606 0187923,-0.0579894347|C,3.0513740042,-0.127409019,0.2405763011|H,3.107 8838671,-1.2144288451,0.2424315799|H,3.9620059977,0.4055805667,0.50110 37639|C,0.6216262975,-0.1438526949,-0.4336852629|H,0.3134099267,0.1708 494432,-1.4412330101|H,0.7537377222,-1.2331409744,-0.4703982619|C,-0.5 189444223,0.2081700279,0.5525482668|H,-0.2107280515,-0.1065321102,1.56 0096014|H,-0.651055847,1.2974583074,0.5892612658|C,-1.8220356139,-0.44 99712047,0.1900261727|H,-1.8139801915,-1.5417014593,0.1768524386|C,-2. 9486921289,0.191726352,-0.1217132972|H,-3.0052019919,1.2787461781,-0.1 23568576|H,-3.8593241224,-0.3412632337,-0.38224076||Version=EM64W-G09R evD.01|State=1-AG|HF=-234.6117013|RMSD=6.471e-009|RMSF=4.021e-005|Dipo le=0.,0.,0.|Quadrupole=-0.1334531,1.8400657,-1.7066126,0.0391065,0.877 9556,-0.1209952|PG=CI [X(C6H10)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 07:50:04 2015.