Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7104. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.c hk Default route: MaxDisk=10GB ---------------------------------------- # opt freq b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ----------------------------- opt_631G_chairts_method1_bchl ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2653 1.41491 0. H -1.2638 1.81548 0. C 0.2653 0.97482 1.20617 H 1.32459 0.81133 1.27803 H -0.18717 1.30252 2.12576 C 0.2653 0.97482 -1.20617 H 1.32459 0.81133 -1.27803 H -0.18717 1.30252 -2.12576 C 0.2653 -1.41491 0. H 1.2638 -1.81548 0. C -0.2653 -0.97482 -1.20617 H -1.32459 -0.81133 -1.27803 H 0.18717 -1.30252 -2.12576 C -0.2653 -0.97482 1.20617 H -1.32459 -0.81133 1.27803 H 0.18717 -1.30252 2.12576 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.076 estimate D2E/DX2 ! ! R6 R(3,14) 2.0205 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.0205 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.076 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.191 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.191 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5018 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.8748 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.0076 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8512 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8185 estimate D2E/DX2 ! ! A8 A(4,3,14) 96.4365 estimate D2E/DX2 ! ! A9 A(5,3,14) 100.5702 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8748 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0076 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8512 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8185 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.4365 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5702 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.191 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.191 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5018 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8512 estimate D2E/DX2 ! ! A20 A(6,11,12) 96.4365 estimate D2E/DX2 ! ! A21 A(6,11,13) 100.5702 estimate D2E/DX2 ! ! A22 A(9,11,12) 118.8748 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.0076 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8185 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8512 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.4365 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.5702 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8748 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0076 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8185 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -164.4978 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -18.0795 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.2303 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 35.8127 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -177.7691 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -68.4592 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 164.4978 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 18.0795 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.2303 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -35.8127 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.7691 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 68.4592 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9739 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.3729 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.8756 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -66.3729 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 172.2802 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.5287 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 177.8756 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.5287 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -59.2228 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9739 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 66.3729 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -177.8756 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.3729 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -172.2802 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.5287 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8756 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.5287 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 59.2228 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.2303 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 164.4978 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 18.0795 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 68.4592 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -35.8127 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 177.7691 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.2303 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -164.4978 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -18.0795 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -68.4592 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 35.8127 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -177.7691 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265298 1.414912 0.000000 2 1 0 -1.263797 1.815479 0.000000 3 6 0 0.265298 0.974818 1.206170 4 1 0 1.324591 0.811335 1.278029 5 1 0 -0.187169 1.302518 2.125760 6 6 0 0.265298 0.974818 -1.206170 7 1 0 1.324591 0.811335 -1.278029 8 1 0 -0.187169 1.302518 -2.125760 9 6 0 0.265298 -1.414912 0.000000 10 1 0 1.263797 -1.815479 0.000000 11 6 0 -0.265298 -0.974818 -1.206170 12 1 0 -1.324591 -0.811335 -1.278029 13 1 0 0.187169 -1.302518 -2.125760 14 6 0 -0.265298 -0.974818 1.206170 15 1 0 -1.324591 -0.811335 1.278029 16 1 0 0.187169 -1.302518 2.125760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389266 2.121247 0.000000 4 H 2.127301 3.056373 1.074240 0.000000 5 H 2.130163 2.437440 1.075992 1.801479 0.000000 6 C 1.389266 2.121247 2.412340 2.705563 3.378442 7 H 2.127301 3.056373 2.705563 2.556057 3.756655 8 H 2.130163 2.437440 3.378442 3.756655 4.251520 9 C 2.879138 3.574012 2.676875 2.776983 3.479656 10 H 3.574012 4.424092 3.199626 2.921850 4.043027 11 C 2.676875 3.199626 3.146745 3.448091 4.036598 12 H 2.776983 2.921850 3.448091 4.023015 4.165078 13 H 3.479656 4.043027 4.036598 4.165078 5.000176 14 C 2.676875 3.199626 2.020548 2.392332 2.457236 15 H 2.776983 2.921850 2.392332 3.106641 2.545731 16 H 3.479656 4.043027 2.457236 2.545731 2.631794 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801479 0.000000 9 C 2.676875 2.776983 3.479656 0.000000 10 H 3.199626 2.921850 4.043027 1.075850 0.000000 11 C 2.020548 2.392332 2.457236 1.389266 2.121247 12 H 2.392332 3.106641 2.545731 2.127301 3.056373 13 H 2.457236 2.545731 2.631794 2.130163 2.437440 14 C 3.146745 3.448091 4.036598 1.389266 2.121247 15 H 3.448091 4.023015 4.165078 2.127301 3.056373 16 H 4.036598 4.165078 5.000176 2.130163 2.437440 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.075992 1.801479 0.000000 14 C 2.412340 2.705563 3.378442 0.000000 15 H 2.705563 2.556057 3.756655 1.074240 0.000000 16 H 3.378442 3.756655 4.251520 1.075992 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265298 1.414912 0.000000 2 1 0 -1.263797 1.815479 0.000000 3 6 0 0.265298 0.974818 1.206170 4 1 0 1.324591 0.811335 1.278029 5 1 0 -0.187169 1.302518 2.125760 6 6 0 0.265298 0.974818 -1.206170 7 1 0 1.324591 0.811335 -1.278029 8 1 0 -0.187169 1.302518 -2.125760 9 6 0 0.265298 -1.414912 0.000000 10 1 0 1.263797 -1.815479 0.000000 11 6 0 -0.265298 -0.974818 -1.206170 12 1 0 -1.324591 -0.811335 -1.278029 13 1 0 0.187169 -1.302518 -2.125760 14 6 0 -0.265298 -0.974818 1.206170 15 1 0 -1.324591 -0.811335 1.278029 16 1 0 0.187169 -1.302518 2.125760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907143 4.0334112 2.4715443 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565378774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.67D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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 (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.502815245 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17716 -10.17715 -10.17714 -10.17712 -10.16164 Alpha occ. eigenvalues -- -10.16163 -0.81450 -0.75886 -0.70216 -0.63730 Alpha occ. eigenvalues -- -0.55891 -0.54809 -0.47808 -0.45755 -0.43875 Alpha occ. eigenvalues -- -0.40979 -0.37580 -0.36450 -0.36005 -0.35380 Alpha occ. eigenvalues -- -0.33852 -0.25250 -0.19975 Alpha virt. eigenvalues -- 0.00394 0.05153 0.11151 0.11428 0.13296 Alpha virt. eigenvalues -- 0.14428 0.15182 0.15882 0.19250 0.19366 Alpha virt. eigenvalues -- 0.20283 0.20482 0.22885 0.31714 0.31986 Alpha virt. eigenvalues -- 0.36322 0.36660 0.52283 0.52914 0.53389 Alpha virt. eigenvalues -- 0.55885 0.58013 0.59206 0.62064 0.66475 Alpha virt. eigenvalues -- 0.67077 0.68077 0.68376 0.76757 0.77414 Alpha virt. eigenvalues -- 0.80846 0.83069 0.84459 0.87024 0.87920 Alpha virt. eigenvalues -- 0.89305 0.92623 0.96316 0.98051 0.99489 Alpha virt. eigenvalues -- 1.00041 1.01053 1.07363 1.15484 1.23569 Alpha virt. eigenvalues -- 1.25189 1.26894 1.30978 1.43106 1.53378 Alpha virt. eigenvalues -- 1.88375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871664 0.383541 0.533385 -0.038605 -0.029072 0.533385 2 H 0.383541 0.618498 -0.052186 0.005682 -0.007515 -0.052186 3 C 0.533385 -0.052186 5.100987 0.381590 0.360842 -0.056629 4 H -0.038605 0.005682 0.381590 0.589078 -0.042730 -0.008582 5 H -0.029072 -0.007515 0.360842 -0.042730 0.593618 0.006026 6 C 0.533385 -0.052186 -0.056629 -0.008582 0.006026 5.100987 7 H -0.038605 0.005682 -0.008582 0.005069 -0.000054 0.381590 8 H -0.029072 -0.007515 0.006026 -0.000054 -0.000247 0.360842 9 C -0.058529 -0.000475 -0.042214 -0.007807 0.002187 -0.042214 10 H -0.000475 0.000032 -0.001191 0.001606 -0.000042 -0.001191 11 C -0.042214 -0.001191 -0.025252 -0.000447 0.000636 0.137083 12 H -0.007807 0.001606 -0.000447 0.000072 -0.000038 -0.021659 13 H 0.002187 -0.000042 0.000636 -0.000038 -0.000002 -0.009760 14 C -0.042214 -0.001191 0.137083 -0.021659 -0.009760 -0.025252 15 H -0.007807 0.001606 -0.021659 0.002303 -0.002208 -0.000447 16 H 0.002187 -0.000042 -0.009760 -0.002208 -0.000666 0.000636 7 8 9 10 11 12 1 C -0.038605 -0.029072 -0.058529 -0.000475 -0.042214 -0.007807 2 H 0.005682 -0.007515 -0.000475 0.000032 -0.001191 0.001606 3 C -0.008582 0.006026 -0.042214 -0.001191 -0.025252 -0.000447 4 H 0.005069 -0.000054 -0.007807 0.001606 -0.000447 0.000072 5 H -0.000054 -0.000247 0.002187 -0.000042 0.000636 -0.000038 6 C 0.381590 0.360842 -0.042214 -0.001191 0.137083 -0.021659 7 H 0.589078 -0.042730 -0.007807 0.001606 -0.021659 0.002303 8 H -0.042730 0.593618 0.002187 -0.000042 -0.009760 -0.002208 9 C -0.007807 0.002187 4.871664 0.383541 0.533385 -0.038605 10 H 0.001606 -0.000042 0.383541 0.618498 -0.052186 0.005682 11 C -0.021659 -0.009760 0.533385 -0.052186 5.100987 0.381590 12 H 0.002303 -0.002208 -0.038605 0.005682 0.381590 0.589078 13 H -0.002208 -0.000666 -0.029072 -0.007515 0.360842 -0.042730 14 C -0.000447 0.000636 0.533385 -0.052186 -0.056629 -0.008582 15 H 0.000072 -0.000038 -0.038605 0.005682 -0.008582 0.005069 16 H -0.000038 -0.000002 -0.029072 -0.007515 0.006026 -0.000054 13 14 15 16 1 C 0.002187 -0.042214 -0.007807 0.002187 2 H -0.000042 -0.001191 0.001606 -0.000042 3 C 0.000636 0.137083 -0.021659 -0.009760 4 H -0.000038 -0.021659 0.002303 -0.002208 5 H -0.000002 -0.009760 -0.002208 -0.000666 6 C -0.009760 -0.025252 -0.000447 0.000636 7 H -0.002208 -0.000447 0.000072 -0.000038 8 H -0.000666 0.000636 -0.000038 -0.000002 9 C -0.029072 0.533385 -0.038605 -0.029072 10 H -0.007515 -0.052186 0.005682 -0.007515 11 C 0.360842 -0.056629 -0.008582 0.006026 12 H -0.042730 -0.008582 0.005069 -0.000054 13 H 0.593618 0.006026 -0.000054 -0.000247 14 C 0.006026 5.100987 0.381590 0.360842 15 H -0.000054 0.381590 0.589078 -0.042730 16 H -0.000247 0.360842 -0.042730 0.593618 Mulliken charges: 1 1 C -0.031948 2 H 0.105696 3 C -0.302629 4 H 0.136730 5 H 0.129025 6 C -0.302629 7 H 0.136730 8 H 0.129025 9 C -0.031948 10 H 0.105696 11 C -0.302629 12 H 0.136730 13 H 0.129025 14 C -0.302629 15 H 0.136730 16 H 0.129025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073748 3 C -0.036874 6 C -0.036874 9 C 0.073748 11 C -0.036874 14 C -0.036874 Electronic spatial extent (au): = 568.0687 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= -36.3434 YY= -42.5000 ZZ= -35.5806 XY= -1.7238 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7980 YY= -4.3587 ZZ= 2.5607 XY= -1.7238 XZ= 0.0000 YZ= 0.0000 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= -91.2990 YYYY= -388.3544 ZZZZ= -312.9953 XXXY= -2.7467 XXXZ= 0.0000 YYYX= -11.7733 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.3359 XXZZ= -69.3155 YYZZ= -111.1522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.6856 N-N= 2.317565378774D+02 E-N=-1.006666021867D+03 KE= 2.334405203496D+02 Symmetry AG KE= 7.539257566232D+01 Symmetry BG KE= 3.979324703289D+01 Symmetry AU KE= 4.185523991758D+01 Symmetry BU KE= 7.639945773678D+01 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 0.000632866 0.009132658 0.000000000 2 1 -0.009315097 0.003329875 0.000000000 3 6 -0.002551936 -0.003494947 0.006253578 4 1 0.009205788 -0.001234119 0.001288248 5 1 -0.002611094 0.003229814 0.007958934 6 6 -0.002551936 -0.003494947 -0.006253578 7 1 0.009205788 -0.001234119 -0.001288248 8 1 -0.002611094 0.003229814 -0.007958934 9 6 -0.000632866 -0.009132658 0.000000000 10 1 0.009315097 -0.003329875 0.000000000 11 6 0.002551936 0.003494947 -0.006253578 12 1 -0.009205788 0.001234119 -0.001288248 13 1 0.002611094 -0.003229814 -0.007958934 14 6 0.002551936 0.003494947 0.006253578 15 1 -0.009205788 0.001234119 0.001288248 16 1 0.002611094 -0.003229814 0.007958934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315097 RMS 0.005141256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017092148 RMS 0.004877069 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06636 0.06934 0.06948 0.07008 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08492 0.08686 Eigenvalues --- 0.09236 0.10529 0.11492 0.14266 0.14737 Eigenvalues --- 0.15081 0.16956 0.22074 0.36483 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36500 0.36699 Eigenvalues --- 0.36699 0.36699 0.36699 0.43192 0.44698 Eigenvalues --- 0.47447 0.47447 RFO step: Lambda=-5.56085778D-03 EMin= 7.87134490D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02497483 RMS(Int)= 0.00009665 Iteration 2 RMS(Cart)= 0.00006140 RMS(Int)= 0.00003561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003561 ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00989 0.00000 0.02670 0.02670 2.05976 R2 2.62533 0.01709 0.00000 0.03561 0.03561 2.66094 R3 2.62533 0.01709 0.00000 0.03561 0.03561 2.66094 R4 2.03002 0.00935 0.00000 0.02508 0.02508 2.05510 R5 2.03333 0.00889 0.00000 0.02399 0.02399 2.05732 R6 3.81828 0.00448 0.00000 0.04956 0.04956 3.86784 R7 2.03002 0.00935 0.00000 0.02508 0.02508 2.05510 R8 2.03333 0.00889 0.00000 0.02399 0.02399 2.05732 R9 3.81828 0.00448 0.00000 0.04956 0.04956 3.86784 R10 2.03306 0.00989 0.00000 0.02670 0.02670 2.05976 R11 2.62533 0.01709 0.00000 0.03561 0.03561 2.66094 R12 2.62533 0.01709 0.00000 0.03561 0.03561 2.66094 R13 2.03002 0.00935 0.00000 0.02508 0.02508 2.05510 R14 2.03333 0.00889 0.00000 0.02399 0.02399 2.05732 R15 2.03002 0.00935 0.00000 0.02508 0.02508 2.05510 R16 2.03333 0.00889 0.00000 0.02399 0.02399 2.05732 A1 2.06282 -0.00042 0.00000 -0.00647 -0.00648 2.05634 A2 2.06282 -0.00042 0.00000 -0.00647 -0.00648 2.05634 A3 2.10315 0.00067 0.00000 0.00823 0.00815 2.11130 A4 2.07476 -0.00028 0.00000 -0.00258 -0.00258 2.07218 A5 2.07707 0.00046 0.00000 0.00395 0.00388 2.08096 A6 1.77764 0.00041 0.00000 0.00818 0.00807 1.78571 A7 1.98651 -0.00052 0.00000 -0.00831 -0.00831 1.97820 A8 1.68313 -0.00053 0.00000 -0.00445 -0.00442 1.67871 A9 1.75528 0.00067 0.00000 0.00784 0.00782 1.76310 A10 2.07476 -0.00028 0.00000 -0.00258 -0.00258 2.07218 A11 2.07707 0.00046 0.00000 0.00395 0.00388 2.08096 A12 1.77764 0.00041 0.00000 0.00818 0.00807 1.78571 A13 1.98651 -0.00052 0.00000 -0.00831 -0.00831 1.97820 A14 1.68313 -0.00053 0.00000 -0.00445 -0.00442 1.67871 A15 1.75528 0.00067 0.00000 0.00784 0.00782 1.76310 A16 2.06282 -0.00042 0.00000 -0.00647 -0.00648 2.05634 A17 2.06282 -0.00042 0.00000 -0.00647 -0.00648 2.05634 A18 2.10315 0.00067 0.00000 0.00823 0.00815 2.11130 A19 1.77764 0.00041 0.00000 0.00818 0.00807 1.78571 A20 1.68313 -0.00053 0.00000 -0.00445 -0.00442 1.67871 A21 1.75528 0.00067 0.00000 0.00784 0.00782 1.76310 A22 2.07476 -0.00028 0.00000 -0.00258 -0.00258 2.07218 A23 2.07707 0.00046 0.00000 0.00395 0.00388 2.08096 A24 1.98651 -0.00052 0.00000 -0.00831 -0.00831 1.97820 A25 1.77764 0.00041 0.00000 0.00818 0.00807 1.78571 A26 1.68313 -0.00053 0.00000 -0.00445 -0.00442 1.67871 A27 1.75528 0.00067 0.00000 0.00784 0.00782 1.76310 A28 2.07476 -0.00028 0.00000 -0.00258 -0.00258 2.07218 A29 2.07707 0.00046 0.00000 0.00395 0.00388 2.08096 A30 1.98651 -0.00052 0.00000 -0.00831 -0.00831 1.97820 D1 -2.87103 0.00001 0.00000 0.00250 0.00248 -2.86855 D2 -0.31555 -0.00079 0.00000 -0.01294 -0.01294 -0.32849 D3 1.59227 0.00049 0.00000 0.00366 0.00368 1.59595 D4 0.62505 0.00063 0.00000 0.01867 0.01867 0.64372 D5 -3.10266 -0.00017 0.00000 0.00324 0.00325 -3.09940 D6 -1.19484 0.00111 0.00000 0.01983 0.01987 -1.17497 D7 2.87103 -0.00001 0.00000 -0.00250 -0.00248 2.86855 D8 0.31555 0.00079 0.00000 0.01294 0.01294 0.32849 D9 -1.59227 -0.00049 0.00000 -0.00366 -0.00368 -1.59595 D10 -0.62505 -0.00063 0.00000 -0.01867 -0.01867 -0.64372 D11 3.10266 0.00017 0.00000 -0.00324 -0.00325 3.09940 D12 1.19484 -0.00111 0.00000 -0.01983 -0.01987 1.17497 D13 0.95948 -0.00107 0.00000 -0.01564 -0.01570 0.94377 D14 -1.15843 -0.00071 0.00000 -0.01365 -0.01368 -1.17210 D15 3.10451 -0.00018 0.00000 -0.00553 -0.00554 3.09898 D16 -1.15843 -0.00071 0.00000 -0.01365 -0.01368 -1.17210 D17 3.00686 -0.00036 0.00000 -0.01165 -0.01165 2.99521 D18 0.98661 0.00018 0.00000 -0.00354 -0.00351 0.98310 D19 3.10451 -0.00018 0.00000 -0.00553 -0.00554 3.09898 D20 0.98661 0.00018 0.00000 -0.00354 -0.00351 0.98310 D21 -1.03363 0.00071 0.00000 0.00458 0.00463 -1.02901 D22 -0.95948 0.00107 0.00000 0.01564 0.01570 -0.94377 D23 1.15843 0.00071 0.00000 0.01365 0.01368 1.17210 D24 -3.10451 0.00018 0.00000 0.00553 0.00554 -3.09898 D25 1.15843 0.00071 0.00000 0.01365 0.01368 1.17210 D26 -3.00686 0.00036 0.00000 0.01165 0.01165 -2.99521 D27 -0.98661 -0.00018 0.00000 0.00354 0.00351 -0.98310 D28 -3.10451 0.00018 0.00000 0.00553 0.00554 -3.09898 D29 -0.98661 -0.00018 0.00000 0.00354 0.00351 -0.98310 D30 1.03363 -0.00071 0.00000 -0.00458 -0.00463 1.02901 D31 -1.59227 -0.00049 0.00000 -0.00366 -0.00368 -1.59595 D32 2.87103 -0.00001 0.00000 -0.00250 -0.00248 2.86855 D33 0.31555 0.00079 0.00000 0.01294 0.01294 0.32849 D34 1.19484 -0.00111 0.00000 -0.01983 -0.01987 1.17497 D35 -0.62505 -0.00063 0.00000 -0.01867 -0.01867 -0.64372 D36 3.10266 0.00017 0.00000 -0.00324 -0.00325 3.09940 D37 1.59227 0.00049 0.00000 0.00366 0.00368 1.59595 D38 -2.87103 0.00001 0.00000 0.00250 0.00248 -2.86855 D39 -0.31555 -0.00079 0.00000 -0.01294 -0.01294 -0.32849 D40 -1.19484 0.00111 0.00000 0.01983 0.01987 -1.17497 D41 0.62505 0.00063 0.00000 0.01867 0.01867 0.64372 D42 -3.10266 -0.00017 0.00000 0.00324 0.00325 -3.09940 Item Value Threshold Converged? Maximum Force 0.017092 0.000450 NO RMS Force 0.004877 0.000300 NO Maximum Displacement 0.058520 0.001800 NO RMS Displacement 0.024980 0.001200 NO Predicted change in Energy=-2.845739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263352 1.440089 0.000000 2 1 0 -1.274749 1.846447 0.000000 3 6 0 0.263567 0.988864 1.225366 4 1 0 1.335652 0.824336 1.304430 5 1 0 -0.190975 1.325355 2.155639 6 6 0 0.263567 0.988864 -1.225366 7 1 0 1.335652 0.824336 -1.304430 8 1 0 -0.190975 1.325355 -2.155639 9 6 0 0.263352 -1.440089 0.000000 10 1 0 1.274749 -1.846447 0.000000 11 6 0 -0.263567 -0.988864 -1.225366 12 1 0 -1.335652 -0.824336 -1.304430 13 1 0 0.190975 -1.325355 -2.155639 14 6 0 -0.263567 -0.988864 1.225366 15 1 0 -1.335652 -0.824336 1.304430 16 1 0 0.190975 -1.325355 2.155639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089978 0.000000 3 C 1.408109 2.145551 0.000000 4 H 2.153486 3.091997 1.087514 0.000000 5 H 2.159903 2.468377 1.088689 1.818287 0.000000 6 C 1.408109 2.145551 2.450732 2.752509 3.427978 7 H 2.153486 3.091997 2.752509 2.608859 3.814930 8 H 2.159903 2.468377 3.427978 3.814930 4.311279 9 C 2.927941 3.628646 2.720539 2.824710 3.535657 10 H 3.628646 4.487472 3.250076 2.972933 4.105540 11 C 2.720539 3.250076 3.193018 3.499295 4.097814 12 H 2.824710 2.972933 3.499295 4.081683 4.231257 13 H 3.535657 4.105540 4.097814 4.231257 5.075360 14 C 2.720539 3.250076 2.046772 2.418977 2.495253 15 H 2.824710 2.972933 2.418977 3.139107 2.579926 16 H 3.535657 4.105540 2.495253 2.579926 2.678087 6 7 8 9 10 6 C 0.000000 7 H 1.087514 0.000000 8 H 1.088689 1.818287 0.000000 9 C 2.720539 2.824710 3.535657 0.000000 10 H 3.250076 2.972933 4.105540 1.089978 0.000000 11 C 2.046772 2.418977 2.495253 1.408109 2.145551 12 H 2.418977 3.139107 2.579926 2.153486 3.091997 13 H 2.495253 2.579926 2.678087 2.159903 2.468377 14 C 3.193018 3.499295 4.097814 1.408109 2.145551 15 H 3.499295 4.081683 4.231257 2.153486 3.091997 16 H 4.097814 4.231257 5.075360 2.159903 2.468377 11 12 13 14 15 11 C 0.000000 12 H 1.087514 0.000000 13 H 1.088689 1.818287 0.000000 14 C 2.450732 2.752509 3.427978 0.000000 15 H 2.752509 2.608859 3.814930 1.087514 0.000000 16 H 3.427978 3.814930 4.311279 1.088689 1.818287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263479 1.440065 0.000000 2 1 0 -1.274913 1.846334 0.000000 3 6 0 0.263479 0.988887 1.225366 4 1 0 1.335579 0.824455 1.304430 5 1 0 -0.191092 1.325338 2.155639 6 6 0 0.263479 0.988887 -1.225366 7 1 0 1.335579 0.824455 -1.304430 8 1 0 -0.191092 1.325338 -2.155639 9 6 0 0.263479 -1.440065 0.000000 10 1 0 1.274913 -1.846334 0.000000 11 6 0 -0.263479 -0.988887 -1.225366 12 1 0 -1.335579 -0.824455 -1.304430 13 1 0 0.191092 -1.325338 -2.155639 14 6 0 -0.263479 -0.988887 1.225366 15 1 0 -1.335579 -0.824455 1.304430 16 1 0 0.191092 -1.325338 2.155639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4631457 3.9172053 2.3938965 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5053679467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.06D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000135 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -234.505427833 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0063 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 0.001489859 -0.000129195 0.000000000 2 1 -0.000144234 -0.000147797 0.000000000 3 6 -0.001193678 -0.000226194 -0.001397922 4 1 0.000050974 -0.000184792 0.000003867 5 1 -0.000024746 0.000430270 -0.000362071 6 6 -0.001193678 -0.000226194 0.001397922 7 1 0.000050974 -0.000184792 -0.000003867 8 1 -0.000024746 0.000430270 0.000362071 9 6 -0.001489859 0.000129195 0.000000000 10 1 0.000144234 0.000147797 0.000000000 11 6 0.001193678 0.000226194 0.001397922 12 1 -0.000050974 0.000184792 -0.000003867 13 1 0.000024746 -0.000430270 0.000362071 14 6 0.001193678 0.000226194 -0.001397922 15 1 -0.000050974 0.000184792 0.000003867 16 1 0.000024746 -0.000430270 -0.000362071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489859 RMS 0.000640529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822468 RMS 0.000432253 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-03 DEPred=-2.85D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5464D-01 Trust test= 9.18D-01 RLast= 1.52D-01 DXMaxT set to 4.55D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00783 0.01602 0.02301 0.02353 0.03439 Eigenvalues --- 0.04404 0.04458 0.05897 0.05905 0.06182 Eigenvalues --- 0.06683 0.06909 0.06962 0.06988 0.08018 Eigenvalues --- 0.08028 0.08050 0.08056 0.08542 0.08626 Eigenvalues --- 0.09309 0.10490 0.11552 0.14391 0.14695 Eigenvalues --- 0.15024 0.17058 0.22075 0.35976 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36524 0.36614 Eigenvalues --- 0.36699 0.36699 0.36699 0.43312 0.44838 Eigenvalues --- 0.47447 0.51219 RFO step: Lambda=-4.42295879D-05 EMin= 7.82677055D-03 Quartic linear search produced a step of -0.04382. Iteration 1 RMS(Cart)= 0.00242546 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 3.44D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 0.00009 -0.00117 0.00155 0.00038 2.06014 R2 2.66094 -0.00182 -0.00156 -0.00189 -0.00345 2.65749 R3 2.66094 -0.00182 -0.00156 -0.00189 -0.00345 2.65749 R4 2.05510 0.00007 -0.00110 0.00144 0.00034 2.05545 R5 2.05732 -0.00016 -0.00105 0.00077 -0.00028 2.05704 R6 3.86784 -0.00025 -0.00217 -0.00041 -0.00259 3.86525 R7 2.05510 0.00007 -0.00110 0.00144 0.00034 2.05545 R8 2.05732 -0.00016 -0.00105 0.00077 -0.00028 2.05704 R9 3.86784 -0.00025 -0.00217 -0.00041 -0.00259 3.86525 R10 2.05976 0.00009 -0.00117 0.00155 0.00038 2.06014 R11 2.66094 -0.00182 -0.00156 -0.00189 -0.00345 2.65749 R12 2.66094 -0.00182 -0.00156 -0.00189 -0.00345 2.65749 R13 2.05510 0.00007 -0.00110 0.00144 0.00034 2.05545 R14 2.05732 -0.00016 -0.00105 0.00077 -0.00028 2.05704 R15 2.05510 0.00007 -0.00110 0.00144 0.00034 2.05545 R16 2.05732 -0.00016 -0.00105 0.00077 -0.00028 2.05704 A1 2.05634 0.00010 0.00028 -0.00075 -0.00047 2.05587 A2 2.05634 0.00010 0.00028 -0.00075 -0.00047 2.05587 A3 2.11130 -0.00026 -0.00036 -0.00016 -0.00052 2.11078 A4 2.07218 0.00009 0.00011 0.00040 0.00051 2.07269 A5 2.08096 -0.00035 -0.00017 -0.00315 -0.00332 2.07763 A6 1.78571 0.00021 -0.00035 0.00235 0.00200 1.78771 A7 1.97820 0.00011 0.00036 0.00036 0.00073 1.97893 A8 1.67871 -0.00031 0.00019 -0.00214 -0.00194 1.67677 A9 1.76310 0.00036 -0.00034 0.00397 0.00364 1.76674 A10 2.07218 0.00009 0.00011 0.00040 0.00051 2.07269 A11 2.08096 -0.00035 -0.00017 -0.00315 -0.00332 2.07763 A12 1.78571 0.00021 -0.00035 0.00235 0.00200 1.78771 A13 1.97820 0.00011 0.00036 0.00036 0.00073 1.97893 A14 1.67871 -0.00031 0.00019 -0.00214 -0.00194 1.67677 A15 1.76310 0.00036 -0.00034 0.00397 0.00364 1.76674 A16 2.05634 0.00010 0.00028 -0.00075 -0.00047 2.05587 A17 2.05634 0.00010 0.00028 -0.00075 -0.00047 2.05587 A18 2.11130 -0.00026 -0.00036 -0.00016 -0.00052 2.11078 A19 1.78571 0.00021 -0.00035 0.00235 0.00200 1.78771 A20 1.67871 -0.00031 0.00019 -0.00214 -0.00194 1.67677 A21 1.76310 0.00036 -0.00034 0.00397 0.00364 1.76674 A22 2.07218 0.00009 0.00011 0.00040 0.00051 2.07269 A23 2.08096 -0.00035 -0.00017 -0.00315 -0.00332 2.07763 A24 1.97820 0.00011 0.00036 0.00036 0.00073 1.97893 A25 1.78571 0.00021 -0.00035 0.00235 0.00200 1.78771 A26 1.67871 -0.00031 0.00019 -0.00214 -0.00194 1.67677 A27 1.76310 0.00036 -0.00034 0.00397 0.00364 1.76674 A28 2.07218 0.00009 0.00011 0.00040 0.00051 2.07269 A29 2.08096 -0.00035 -0.00017 -0.00315 -0.00332 2.07763 A30 1.97820 0.00011 0.00036 0.00036 0.00073 1.97893 D1 -2.86855 -0.00006 -0.00011 -0.00151 -0.00162 -2.87017 D2 -0.32849 -0.00029 0.00057 -0.00564 -0.00507 -0.33355 D3 1.59595 0.00015 -0.00016 -0.00055 -0.00072 1.59523 D4 0.64372 0.00008 -0.00082 0.00367 0.00285 0.64657 D5 -3.09940 -0.00014 -0.00014 -0.00046 -0.00060 -3.10000 D6 -1.17497 0.00030 -0.00087 0.00463 0.00375 -1.17122 D7 2.86855 0.00006 0.00011 0.00151 0.00162 2.87017 D8 0.32849 0.00029 -0.00057 0.00564 0.00507 0.33355 D9 -1.59595 -0.00015 0.00016 0.00055 0.00072 -1.59523 D10 -0.64372 -0.00008 0.00082 -0.00367 -0.00285 -0.64657 D11 3.09940 0.00014 0.00014 0.00046 0.00060 3.10000 D12 1.17497 -0.00030 0.00087 -0.00463 -0.00375 1.17122 D13 0.94377 0.00010 0.00069 -0.00182 -0.00114 0.94263 D14 -1.17210 0.00006 0.00060 -0.00217 -0.00157 -1.17367 D15 3.09898 -0.00005 0.00024 -0.00282 -0.00258 3.09640 D16 -1.17210 0.00006 0.00060 -0.00217 -0.00157 -1.17367 D17 2.99521 0.00002 0.00051 -0.00252 -0.00201 2.99320 D18 0.98310 -0.00009 0.00015 -0.00317 -0.00301 0.98009 D19 3.09898 -0.00005 0.00024 -0.00282 -0.00258 3.09640 D20 0.98310 -0.00009 0.00015 -0.00317 -0.00301 0.98009 D21 -1.02901 -0.00021 -0.00020 -0.00382 -0.00402 -1.03302 D22 -0.94377 -0.00010 -0.00069 0.00182 0.00114 -0.94263 D23 1.17210 -0.00006 -0.00060 0.00217 0.00157 1.17367 D24 -3.09898 0.00005 -0.00024 0.00282 0.00258 -3.09640 D25 1.17210 -0.00006 -0.00060 0.00217 0.00157 1.17367 D26 -2.99521 -0.00002 -0.00051 0.00252 0.00201 -2.99320 D27 -0.98310 0.00009 -0.00015 0.00317 0.00301 -0.98009 D28 -3.09898 0.00005 -0.00024 0.00282 0.00258 -3.09640 D29 -0.98310 0.00009 -0.00015 0.00317 0.00301 -0.98009 D30 1.02901 0.00021 0.00020 0.00382 0.00402 1.03302 D31 -1.59595 -0.00015 0.00016 0.00055 0.00072 -1.59523 D32 2.86855 0.00006 0.00011 0.00151 0.00162 2.87017 D33 0.32849 0.00029 -0.00057 0.00564 0.00507 0.33355 D34 1.17497 -0.00030 0.00087 -0.00463 -0.00375 1.17122 D35 -0.64372 -0.00008 0.00082 -0.00367 -0.00285 -0.64657 D36 3.09940 0.00014 0.00014 0.00046 0.00060 3.10000 D37 1.59595 0.00015 -0.00016 -0.00055 -0.00072 1.59523 D38 -2.86855 -0.00006 -0.00011 -0.00151 -0.00162 -2.87017 D39 -0.32849 -0.00029 0.00057 -0.00564 -0.00507 -0.33355 D40 -1.17497 0.00030 -0.00087 0.00463 0.00375 -1.17122 D41 0.64372 0.00008 -0.00082 0.00367 0.00285 0.64657 D42 -3.09940 -0.00014 -0.00014 -0.00046 -0.00060 -3.10000 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.006843 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-2.786704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262461 1.441013 0.000000 2 1 0 -1.274321 1.846763 0.000000 3 6 0 0.262527 0.988432 1.223596 4 1 0 1.334535 0.822747 1.303771 5 1 0 -0.192688 1.328618 2.152018 6 6 0 0.262527 0.988432 -1.223596 7 1 0 1.334535 0.822747 -1.303771 8 1 0 -0.192688 1.328618 -2.152018 9 6 0 0.262461 -1.441013 0.000000 10 1 0 1.274321 -1.846763 0.000000 11 6 0 -0.262527 -0.988432 -1.223596 12 1 0 -1.334535 -0.822747 -1.303771 13 1 0 0.192688 -1.328618 -2.152018 14 6 0 -0.262527 -0.988432 1.223596 15 1 0 -1.334535 -0.822747 1.303771 16 1 0 0.192688 -1.328618 2.152018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090181 0.000000 3 C 1.406282 2.143786 0.000000 4 H 2.152317 3.091045 1.087695 0.000000 5 H 2.156080 2.463653 1.088538 1.818747 0.000000 6 C 1.406282 2.143786 2.447191 2.750315 3.423115 7 H 2.152317 3.091045 2.750315 2.607542 3.811928 8 H 2.156080 2.463653 3.423115 3.811928 4.304036 9 C 2.929439 3.629210 2.720182 2.823786 3.536834 10 H 3.629210 4.487506 3.249499 2.971485 4.106865 11 C 2.720182 3.249499 3.189423 3.495505 4.094920 12 H 2.823786 2.971485 3.495505 4.078094 4.227844 13 H 3.536834 4.106865 4.094920 4.227844 5.072884 14 C 2.720182 3.249499 2.045404 2.416072 2.497112 15 H 2.823786 2.971485 2.416072 3.135535 2.579090 16 H 3.536834 4.106865 2.497112 2.579090 2.685036 6 7 8 9 10 6 C 0.000000 7 H 1.087695 0.000000 8 H 1.088538 1.818747 0.000000 9 C 2.720182 2.823786 3.536834 0.000000 10 H 3.249499 2.971485 4.106865 1.090181 0.000000 11 C 2.045404 2.416072 2.497112 1.406282 2.143786 12 H 2.416072 3.135535 2.579090 2.152317 3.091045 13 H 2.497112 2.579090 2.685036 2.156080 2.463653 14 C 3.189423 3.495505 4.094920 1.406282 2.143786 15 H 3.495505 4.078094 4.227844 2.152317 3.091045 16 H 4.094920 4.227844 5.072884 2.156080 2.463653 11 12 13 14 15 11 C 0.000000 12 H 1.087695 0.000000 13 H 1.088538 1.818747 0.000000 14 C 2.447191 2.750315 3.423115 0.000000 15 H 2.750315 2.607542 3.811928 1.087695 0.000000 16 H 3.423115 3.811928 4.304036 1.088538 1.818747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262500 1.441006 0.000000 2 1 0 -1.274371 1.846728 0.000000 3 6 0 0.262500 0.988440 1.223596 4 1 0 1.334512 0.822783 1.303771 5 1 0 -0.192724 1.328613 2.152018 6 6 0 0.262500 0.988440 -1.223596 7 1 0 1.334512 0.822783 -1.303771 8 1 0 -0.192724 1.328613 -2.152018 9 6 0 0.262500 -1.441006 0.000000 10 1 0 1.274371 -1.846728 0.000000 11 6 0 -0.262500 -0.988440 -1.223596 12 1 0 -1.334512 -0.822783 -1.303771 13 1 0 0.192724 -1.328613 -2.152018 14 6 0 -0.262500 -0.988440 1.223596 15 1 0 -1.334512 -0.822783 1.303771 16 1 0 0.192724 -1.328613 2.152018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4759824 3.9171873 2.3965133 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6629487474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.06D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505459164 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240743 -0.000032110 0.000000000 2 1 0.000005144 -0.000017781 0.000000000 3 6 -0.000340249 -0.000316935 0.000113653 4 1 -0.000059154 -0.000040424 0.000049549 5 1 0.000076554 0.000144469 -0.000028862 6 6 -0.000340249 -0.000316935 -0.000113653 7 1 -0.000059154 -0.000040424 -0.000049549 8 1 0.000076554 0.000144469 0.000028862 9 6 -0.000240743 0.000032110 0.000000000 10 1 -0.000005144 0.000017781 0.000000000 11 6 0.000340249 0.000316935 -0.000113653 12 1 0.000059154 0.000040424 -0.000049549 13 1 -0.000076554 -0.000144469 0.000028862 14 6 0.000340249 0.000316935 0.000113653 15 1 0.000059154 0.000040424 0.000049549 16 1 -0.000076554 -0.000144469 -0.000028862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340249 RMS 0.000156512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284241 RMS 0.000074276 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-05 DEPred=-2.79D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 7.6462D-01 6.8140D-02 Trust test= 1.12D+00 RLast= 2.27D-02 DXMaxT set to 4.55D-01 ITU= 1 1 0 Eigenvalues --- 0.00781 0.01535 0.02302 0.02332 0.03440 Eigenvalues --- 0.04398 0.04436 0.05889 0.05896 0.06075 Eigenvalues --- 0.06192 0.06693 0.06966 0.06986 0.07560 Eigenvalues --- 0.08020 0.08031 0.08056 0.08228 0.08668 Eigenvalues --- 0.09326 0.10492 0.11571 0.14673 0.15002 Eigenvalues --- 0.15094 0.17070 0.22078 0.36156 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36509 0.36688 Eigenvalues --- 0.36699 0.36699 0.36699 0.43322 0.44838 Eigenvalues --- 0.47447 0.56011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.87981245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14360 -0.14360 Iteration 1 RMS(Cart)= 0.00140504 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00001 0.00006 0.00003 0.00009 2.06023 R2 2.65749 0.00006 -0.00050 0.00029 -0.00021 2.65728 R3 2.65749 0.00006 -0.00050 0.00029 -0.00021 2.65728 R4 2.05545 -0.00005 0.00005 -0.00012 -0.00007 2.05537 R5 2.05704 -0.00001 -0.00004 0.00003 -0.00002 2.05702 R6 3.86525 -0.00028 -0.00037 -0.00374 -0.00411 3.86114 R7 2.05545 -0.00005 0.00005 -0.00012 -0.00007 2.05537 R8 2.05704 -0.00001 -0.00004 0.00003 -0.00002 2.05702 R9 3.86525 -0.00028 -0.00037 -0.00374 -0.00411 3.86114 R10 2.06014 -0.00001 0.00006 0.00003 0.00009 2.06023 R11 2.65749 0.00006 -0.00050 0.00029 -0.00021 2.65728 R12 2.65749 0.00006 -0.00050 0.00029 -0.00021 2.65728 R13 2.05545 -0.00005 0.00005 -0.00012 -0.00007 2.05537 R14 2.05704 -0.00001 -0.00004 0.00003 -0.00002 2.05702 R15 2.05545 -0.00005 0.00005 -0.00012 -0.00007 2.05537 R16 2.05704 -0.00001 -0.00004 0.00003 -0.00002 2.05702 A1 2.05587 -0.00004 -0.00007 -0.00089 -0.00096 2.05491 A2 2.05587 -0.00004 -0.00007 -0.00089 -0.00096 2.05491 A3 2.11078 0.00010 -0.00007 0.00177 0.00169 2.11248 A4 2.07269 -0.00002 0.00007 0.00017 0.00024 2.07294 A5 2.07763 0.00000 -0.00048 -0.00033 -0.00081 2.07683 A6 1.78771 0.00001 0.00029 0.00019 0.00047 1.78818 A7 1.97893 -0.00002 0.00010 -0.00053 -0.00042 1.97851 A8 1.67677 -0.00007 -0.00028 -0.00080 -0.00108 1.67569 A9 1.76674 0.00013 0.00052 0.00178 0.00231 1.76905 A10 2.07269 -0.00002 0.00007 0.00017 0.00024 2.07294 A11 2.07763 0.00000 -0.00048 -0.00033 -0.00081 2.07683 A12 1.78771 0.00001 0.00029 0.00019 0.00047 1.78818 A13 1.97893 -0.00002 0.00010 -0.00053 -0.00042 1.97851 A14 1.67677 -0.00007 -0.00028 -0.00080 -0.00108 1.67569 A15 1.76674 0.00013 0.00052 0.00178 0.00231 1.76905 A16 2.05587 -0.00004 -0.00007 -0.00089 -0.00096 2.05491 A17 2.05587 -0.00004 -0.00007 -0.00089 -0.00096 2.05491 A18 2.11078 0.00010 -0.00007 0.00177 0.00169 2.11248 A19 1.78771 0.00001 0.00029 0.00019 0.00047 1.78818 A20 1.67677 -0.00007 -0.00028 -0.00080 -0.00108 1.67569 A21 1.76674 0.00013 0.00052 0.00178 0.00231 1.76905 A22 2.07269 -0.00002 0.00007 0.00017 0.00024 2.07294 A23 2.07763 0.00000 -0.00048 -0.00033 -0.00081 2.07683 A24 1.97893 -0.00002 0.00010 -0.00053 -0.00042 1.97851 A25 1.78771 0.00001 0.00029 0.00019 0.00047 1.78818 A26 1.67677 -0.00007 -0.00028 -0.00080 -0.00108 1.67569 A27 1.76674 0.00013 0.00052 0.00178 0.00231 1.76905 A28 2.07269 -0.00002 0.00007 0.00017 0.00024 2.07294 A29 2.07763 0.00000 -0.00048 -0.00033 -0.00081 2.07683 A30 1.97893 -0.00002 0.00010 -0.00053 -0.00042 1.97851 D1 -2.87017 -0.00001 -0.00023 0.00021 -0.00003 -2.87019 D2 -0.33355 -0.00009 -0.00073 -0.00118 -0.00191 -0.33546 D3 1.59523 0.00008 -0.00010 0.00099 0.00089 1.59612 D4 0.64657 -0.00002 0.00041 0.00047 0.00088 0.64745 D5 -3.10000 -0.00010 -0.00009 -0.00092 -0.00100 -3.10100 D6 -1.17122 0.00006 0.00054 0.00125 0.00179 -1.16942 D7 2.87017 0.00001 0.00023 -0.00021 0.00003 2.87019 D8 0.33355 0.00009 0.00073 0.00118 0.00191 0.33546 D9 -1.59523 -0.00008 0.00010 -0.00099 -0.00089 -1.59612 D10 -0.64657 0.00002 -0.00041 -0.00047 -0.00088 -0.64745 D11 3.10000 0.00010 0.00009 0.00092 0.00100 3.10100 D12 1.17122 -0.00006 -0.00054 -0.00125 -0.00179 1.16942 D13 0.94263 -0.00012 -0.00016 -0.00213 -0.00229 0.94034 D14 -1.17367 -0.00007 -0.00023 -0.00210 -0.00232 -1.17600 D15 3.09640 -0.00006 -0.00037 -0.00171 -0.00208 3.09432 D16 -1.17367 -0.00007 -0.00023 -0.00210 -0.00232 -1.17600 D17 2.99320 -0.00003 -0.00029 -0.00206 -0.00235 2.99085 D18 0.98009 -0.00002 -0.00043 -0.00168 -0.00211 0.97798 D19 3.09640 -0.00006 -0.00037 -0.00171 -0.00208 3.09432 D20 0.98009 -0.00002 -0.00043 -0.00168 -0.00211 0.97798 D21 -1.03302 0.00000 -0.00058 -0.00129 -0.00187 -1.03489 D22 -0.94263 0.00012 0.00016 0.00213 0.00229 -0.94034 D23 1.17367 0.00007 0.00023 0.00210 0.00232 1.17600 D24 -3.09640 0.00006 0.00037 0.00171 0.00208 -3.09432 D25 1.17367 0.00007 0.00023 0.00210 0.00232 1.17600 D26 -2.99320 0.00003 0.00029 0.00206 0.00235 -2.99085 D27 -0.98009 0.00002 0.00043 0.00168 0.00211 -0.97798 D28 -3.09640 0.00006 0.00037 0.00171 0.00208 -3.09432 D29 -0.98009 0.00002 0.00043 0.00168 0.00211 -0.97798 D30 1.03302 0.00000 0.00058 0.00129 0.00187 1.03489 D31 -1.59523 -0.00008 0.00010 -0.00099 -0.00089 -1.59612 D32 2.87017 0.00001 0.00023 -0.00021 0.00003 2.87019 D33 0.33355 0.00009 0.00073 0.00118 0.00191 0.33546 D34 1.17122 -0.00006 -0.00054 -0.00125 -0.00179 1.16942 D35 -0.64657 0.00002 -0.00041 -0.00047 -0.00088 -0.64745 D36 3.10000 0.00010 0.00009 0.00092 0.00100 3.10100 D37 1.59523 0.00008 -0.00010 0.00099 0.00089 1.59612 D38 -2.87017 -0.00001 -0.00023 0.00021 -0.00003 -2.87019 D39 -0.33355 -0.00009 -0.00073 -0.00118 -0.00191 -0.33546 D40 -1.17122 0.00006 0.00054 0.00125 0.00179 -1.16942 D41 0.64657 -0.00002 0.00041 0.00047 0.00088 0.64745 D42 -3.10000 -0.00010 -0.00009 -0.00092 -0.00100 -3.10100 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-4.001456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261883 1.440037 0.000000 2 1 0 -1.273674 1.846084 0.000000 3 6 0 0.261719 0.987521 1.224085 4 1 0 1.333505 0.821277 1.305536 5 1 0 -0.193647 1.330000 2.151581 6 6 0 0.261719 0.987521 -1.224085 7 1 0 1.333505 0.821277 -1.305536 8 1 0 -0.193647 1.330000 -2.151581 9 6 0 0.261883 -1.440037 0.000000 10 1 0 1.273674 -1.846084 0.000000 11 6 0 -0.261719 -0.987521 -1.224085 12 1 0 -1.333505 -0.821277 -1.305536 13 1 0 0.193647 -1.330000 -2.151581 14 6 0 -0.261719 -0.987521 1.224085 15 1 0 -1.333505 -0.821277 1.305536 16 1 0 0.193647 -1.330000 2.151581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090227 0.000000 3 C 1.406170 2.143116 0.000000 4 H 2.152336 3.090637 1.087657 0.000000 5 H 2.155474 2.462134 1.088530 1.818457 0.000000 6 C 1.406170 2.143116 2.448171 2.752335 3.423416 7 H 2.152336 3.090637 2.752335 2.611072 3.813483 8 H 2.155474 2.462134 3.423416 3.813483 4.303163 9 C 2.927313 3.627193 2.718717 2.822471 3.536936 10 H 3.627193 4.485653 3.248346 2.970323 4.107291 11 C 2.718717 3.248346 3.188780 3.495064 4.095200 12 H 2.822471 2.970323 3.495064 4.077821 4.228348 13 H 3.536936 4.107291 4.095200 4.228348 5.073737 14 C 2.718717 3.248346 2.043227 2.413115 2.497155 15 H 2.822471 2.970323 2.413115 3.132240 2.577414 16 H 3.536936 4.107291 2.497155 2.577414 2.688047 6 7 8 9 10 6 C 0.000000 7 H 1.087657 0.000000 8 H 1.088530 1.818457 0.000000 9 C 2.718717 2.822471 3.536936 0.000000 10 H 3.248346 2.970323 4.107291 1.090227 0.000000 11 C 2.043227 2.413115 2.497155 1.406170 2.143116 12 H 2.413115 3.132240 2.577414 2.152336 3.090637 13 H 2.497155 2.577414 2.688047 2.155474 2.462134 14 C 3.188780 3.495064 4.095200 1.406170 2.143116 15 H 3.495064 4.077821 4.228348 2.152336 3.090637 16 H 4.095200 4.228348 5.073737 2.155474 2.462134 11 12 13 14 15 11 C 0.000000 12 H 1.087657 0.000000 13 H 1.088530 1.818457 0.000000 14 C 2.448171 2.752335 3.423416 0.000000 15 H 2.752335 2.611072 3.813483 1.087657 0.000000 16 H 3.423416 3.813483 4.303163 1.088530 1.818457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261785 1.440055 0.000000 2 1 0 -1.273549 1.846170 0.000000 3 6 0 0.261785 0.987503 1.224085 4 1 0 1.333561 0.821187 1.305536 5 1 0 -0.193557 1.330013 2.151581 6 6 0 0.261785 0.987503 -1.224085 7 1 0 1.333561 0.821187 -1.305536 8 1 0 -0.193557 1.330013 -2.151581 9 6 0 0.261785 -1.440055 0.000000 10 1 0 1.273549 -1.846170 0.000000 11 6 0 -0.261785 -0.987503 -1.224085 12 1 0 -1.333561 -0.821187 -1.305536 13 1 0 0.193557 -1.330013 -2.151581 14 6 0 -0.261785 -0.987503 1.224085 15 1 0 -1.333561 -0.821187 1.305536 16 1 0 0.193557 -1.330013 2.151581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748140 3.9230991 2.3975006 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7147477189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.06D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505464193 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103384 0.000220470 0.000000000 2 1 0.000019488 0.000041521 0.000000000 3 6 -0.000025727 -0.000352964 0.000121067 4 1 0.000001228 0.000061581 0.000037340 5 1 0.000036541 0.000049655 0.000003839 6 6 -0.000025727 -0.000352964 -0.000121067 7 1 0.000001228 0.000061581 -0.000037340 8 1 0.000036541 0.000049655 -0.000003839 9 6 0.000103384 -0.000220470 0.000000000 10 1 -0.000019488 -0.000041521 0.000000000 11 6 0.000025727 0.000352964 -0.000121067 12 1 -0.000001228 -0.000061581 -0.000037340 13 1 -0.000036541 -0.000049655 -0.000003839 14 6 0.000025727 0.000352964 0.000121067 15 1 -0.000001228 -0.000061581 0.000037340 16 1 -0.000036541 -0.000049655 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352964 RMS 0.000122340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200774 RMS 0.000051606 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.03D-06 DEPred=-4.00D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 7.6462D-01 4.2087D-02 Trust test= 1.26D+00 RLast= 1.40D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00782 0.01333 0.02302 0.02404 0.03435 Eigenvalues --- 0.03528 0.04394 0.05536 0.05882 0.05888 Eigenvalues --- 0.06198 0.06696 0.06969 0.06987 0.07604 Eigenvalues --- 0.08019 0.08030 0.08058 0.08508 0.09335 Eigenvalues --- 0.09470 0.10489 0.11577 0.14674 0.15002 Eigenvalues --- 0.15345 0.17084 0.22078 0.36379 0.36483 Eigenvalues --- 0.36483 0.36483 0.36498 0.36500 0.36699 Eigenvalues --- 0.36699 0.36699 0.36856 0.43316 0.44842 Eigenvalues --- 0.47447 0.58696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.82993026D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33377 -0.33740 0.00362 Iteration 1 RMS(Cart)= 0.00070964 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 7.13D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00000 0.00003 0.00005 0.00008 2.06031 R2 2.65728 0.00020 -0.00006 0.00036 0.00030 2.65758 R3 2.65728 0.00020 -0.00006 0.00036 0.00030 2.65758 R4 2.05537 -0.00001 -0.00003 0.00002 -0.00001 2.05537 R5 2.05702 0.00001 0.00000 0.00002 0.00002 2.05704 R6 3.86114 -0.00012 -0.00136 -0.00148 -0.00285 3.85829 R7 2.05537 -0.00001 -0.00003 0.00002 -0.00001 2.05537 R8 2.05702 0.00001 0.00000 0.00002 0.00002 2.05704 R9 3.86114 -0.00012 -0.00136 -0.00148 -0.00285 3.85829 R10 2.06023 0.00000 0.00003 0.00005 0.00008 2.06031 R11 2.65728 0.00020 -0.00006 0.00036 0.00030 2.65758 R12 2.65728 0.00020 -0.00006 0.00036 0.00030 2.65758 R13 2.05537 -0.00001 -0.00003 0.00002 -0.00001 2.05537 R14 2.05702 0.00001 0.00000 0.00002 0.00002 2.05704 R15 2.05537 -0.00001 -0.00003 0.00002 -0.00001 2.05537 R16 2.05702 0.00001 0.00000 0.00002 0.00002 2.05704 A1 2.05491 0.00001 -0.00032 0.00007 -0.00025 2.05466 A2 2.05491 0.00001 -0.00032 0.00007 -0.00025 2.05466 A3 2.11248 -0.00002 0.00057 -0.00026 0.00031 2.11278 A4 2.07294 0.00000 0.00008 -0.00006 0.00002 2.07296 A5 2.07683 -0.00002 -0.00026 -0.00043 -0.00069 2.07614 A6 1.78818 0.00002 0.00015 0.00053 0.00068 1.78886 A7 1.97851 -0.00002 -0.00014 -0.00045 -0.00059 1.97792 A8 1.67569 0.00002 -0.00035 0.00045 0.00010 1.67578 A9 1.76905 0.00004 0.00076 0.00065 0.00141 1.77046 A10 2.07294 0.00000 0.00008 -0.00006 0.00002 2.07296 A11 2.07683 -0.00002 -0.00026 -0.00043 -0.00069 2.07614 A12 1.78818 0.00002 0.00015 0.00053 0.00068 1.78886 A13 1.97851 -0.00002 -0.00014 -0.00045 -0.00059 1.97792 A14 1.67569 0.00002 -0.00035 0.00045 0.00010 1.67578 A15 1.76905 0.00004 0.00076 0.00065 0.00141 1.77046 A16 2.05491 0.00001 -0.00032 0.00007 -0.00025 2.05466 A17 2.05491 0.00001 -0.00032 0.00007 -0.00025 2.05466 A18 2.11248 -0.00002 0.00057 -0.00026 0.00031 2.11278 A19 1.78818 0.00002 0.00015 0.00053 0.00068 1.78886 A20 1.67569 0.00002 -0.00035 0.00045 0.00010 1.67578 A21 1.76905 0.00004 0.00076 0.00065 0.00141 1.77046 A22 2.07294 0.00000 0.00008 -0.00006 0.00002 2.07296 A23 2.07683 -0.00002 -0.00026 -0.00043 -0.00069 2.07614 A24 1.97851 -0.00002 -0.00014 -0.00045 -0.00059 1.97792 A25 1.78818 0.00002 0.00015 0.00053 0.00068 1.78886 A26 1.67569 0.00002 -0.00035 0.00045 0.00010 1.67578 A27 1.76905 0.00004 0.00076 0.00065 0.00141 1.77046 A28 2.07294 0.00000 0.00008 -0.00006 0.00002 2.07296 A29 2.07683 -0.00002 -0.00026 -0.00043 -0.00069 2.07614 A30 1.97851 -0.00002 -0.00014 -0.00045 -0.00059 1.97792 D1 -2.87019 0.00005 0.00000 0.00141 0.00141 -2.86879 D2 -0.33546 -0.00003 -0.00062 -0.00039 -0.00101 -0.33647 D3 1.59612 0.00002 0.00030 0.00057 0.00087 1.59698 D4 0.64745 0.00005 0.00028 0.00178 0.00206 0.64951 D5 -3.10100 -0.00003 -0.00033 -0.00003 -0.00036 -3.10136 D6 -1.16942 0.00002 0.00058 0.00093 0.00152 -1.16791 D7 2.87019 -0.00005 0.00000 -0.00141 -0.00141 2.86879 D8 0.33546 0.00003 0.00062 0.00039 0.00101 0.33647 D9 -1.59612 -0.00002 -0.00030 -0.00057 -0.00087 -1.59698 D10 -0.64745 -0.00005 -0.00028 -0.00178 -0.00206 -0.64951 D11 3.10100 0.00003 0.00033 0.00003 0.00036 3.10136 D12 1.16942 -0.00002 -0.00058 -0.00093 -0.00152 1.16791 D13 0.94034 0.00000 -0.00076 -0.00017 -0.00093 0.93941 D14 -1.17600 -0.00001 -0.00077 -0.00039 -0.00116 -1.17716 D15 3.09432 0.00000 -0.00069 -0.00018 -0.00087 3.09345 D16 -1.17600 -0.00001 -0.00077 -0.00039 -0.00116 -1.17716 D17 2.99085 -0.00001 -0.00078 -0.00060 -0.00138 2.98947 D18 0.97798 0.00000 -0.00069 -0.00040 -0.00109 0.97689 D19 3.09432 0.00000 -0.00069 -0.00018 -0.00087 3.09345 D20 0.97798 0.00000 -0.00069 -0.00040 -0.00109 0.97689 D21 -1.03489 0.00001 -0.00061 -0.00019 -0.00080 -1.03569 D22 -0.94034 0.00000 0.00076 0.00017 0.00093 -0.93941 D23 1.17600 0.00001 0.00077 0.00039 0.00116 1.17716 D24 -3.09432 0.00000 0.00069 0.00018 0.00087 -3.09345 D25 1.17600 0.00001 0.00077 0.00039 0.00116 1.17716 D26 -2.99085 0.00001 0.00078 0.00060 0.00138 -2.98947 D27 -0.97798 0.00000 0.00069 0.00040 0.00109 -0.97689 D28 -3.09432 0.00000 0.00069 0.00018 0.00087 -3.09345 D29 -0.97798 0.00000 0.00069 0.00040 0.00109 -0.97689 D30 1.03489 -0.00001 0.00061 0.00019 0.00080 1.03569 D31 -1.59612 -0.00002 -0.00030 -0.00057 -0.00087 -1.59698 D32 2.87019 -0.00005 0.00000 -0.00141 -0.00141 2.86879 D33 0.33546 0.00003 0.00062 0.00039 0.00101 0.33647 D34 1.16942 -0.00002 -0.00058 -0.00093 -0.00152 1.16791 D35 -0.64745 -0.00005 -0.00028 -0.00178 -0.00206 -0.64951 D36 3.10100 0.00003 0.00033 0.00003 0.00036 3.10136 D37 1.59612 0.00002 0.00030 0.00057 0.00087 1.59698 D38 -2.87019 0.00005 0.00000 0.00141 0.00141 -2.86879 D39 -0.33546 -0.00003 -0.00062 -0.00039 -0.00101 -0.33647 D40 -1.16942 0.00002 0.00058 0.00093 0.00152 -1.16791 D41 0.64745 0.00005 0.00028 0.00178 0.00206 0.64951 D42 -3.10100 -0.00003 -0.00033 -0.00003 -0.00036 -3.10136 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-1.204522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261712 1.440006 0.000000 2 1 0 -1.273260 1.846775 0.000000 3 6 0 0.261213 0.986876 1.224330 4 1 0 1.333011 0.821089 1.306525 5 1 0 -0.194095 1.330723 2.151360 6 6 0 0.261213 0.986876 -1.224330 7 1 0 1.333011 0.821089 -1.306525 8 1 0 -0.194095 1.330723 -2.151360 9 6 0 0.261712 -1.440006 0.000000 10 1 0 1.273260 -1.846775 0.000000 11 6 0 -0.261213 -0.986876 -1.224330 12 1 0 -1.333011 -0.821089 -1.306525 13 1 0 0.194095 -1.330723 -2.151360 14 6 0 -0.261213 -0.986876 1.224330 15 1 0 -1.333011 -0.821089 1.306525 16 1 0 0.194095 -1.330723 2.151360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090271 0.000000 3 C 1.406329 2.143132 0.000000 4 H 2.152488 3.090580 1.087654 0.000000 5 H 2.155195 2.461556 1.088541 1.818110 0.000000 6 C 1.406329 2.143132 2.448659 2.753445 3.423568 7 H 2.152488 3.090580 2.753445 2.613049 3.814282 8 H 2.155195 2.461556 3.423568 3.814282 4.302720 9 C 2.927190 3.627543 2.718223 2.822629 3.537378 10 H 3.627543 4.486321 3.248507 2.971208 4.108281 11 C 2.718223 3.248507 3.188190 3.495069 4.095247 12 H 2.822629 2.971208 3.495069 4.078289 4.228994 13 H 3.537378 4.108281 4.095247 4.228994 5.074188 14 C 2.718223 3.248507 2.041720 2.411854 2.497029 15 H 2.822629 2.971208 2.411854 3.131201 2.577047 16 H 3.537378 4.108281 2.497029 2.577047 2.689607 6 7 8 9 10 6 C 0.000000 7 H 1.087654 0.000000 8 H 1.088541 1.818110 0.000000 9 C 2.718223 2.822629 3.537378 0.000000 10 H 3.248507 2.971208 4.108281 1.090271 0.000000 11 C 2.041720 2.411854 2.497029 1.406329 2.143132 12 H 2.411854 3.131201 2.577047 2.152488 3.090580 13 H 2.497029 2.577047 2.689607 2.155195 2.461556 14 C 3.188190 3.495069 4.095247 1.406329 2.143132 15 H 3.495069 4.078289 4.228994 2.152488 3.090580 16 H 4.095247 4.228994 5.074188 2.155195 2.461556 11 12 13 14 15 11 C 0.000000 12 H 1.087654 0.000000 13 H 1.088541 1.818110 0.000000 14 C 2.448659 2.753445 3.423568 0.000000 15 H 2.753445 2.613049 3.814282 1.087654 0.000000 16 H 3.423568 3.814282 4.302720 1.088541 1.818110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261416 1.440060 0.000000 2 1 0 -1.272880 1.847037 0.000000 3 6 0 0.261416 0.986822 1.224330 4 1 0 1.333180 0.820815 1.306525 5 1 0 -0.193821 1.330763 2.151360 6 6 0 0.261416 0.986822 -1.224330 7 1 0 1.333180 0.820815 -1.306525 8 1 0 -0.193821 1.330763 -2.151360 9 6 0 0.261416 -1.440060 0.000000 10 1 0 1.272880 -1.847037 0.000000 11 6 0 -0.261416 -0.986822 -1.224330 12 1 0 -1.333180 -0.820815 -1.306525 13 1 0 0.193821 -1.330763 -2.151360 14 6 0 -0.261416 -0.986822 1.224330 15 1 0 -1.333180 -0.820815 1.306525 16 1 0 0.193821 -1.330763 2.151360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4742213 3.9253315 2.3977016 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7263016567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.06D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505465991 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152461 0.000162414 0.000000000 2 1 0.000038422 0.000030496 0.000000000 3 6 0.000061070 -0.000281617 0.000071362 4 1 0.000021781 0.000060446 0.000007890 5 1 0.000003867 -0.000006773 0.000026281 6 6 0.000061070 -0.000281617 -0.000071362 7 1 0.000021781 0.000060446 -0.000007890 8 1 0.000003867 -0.000006773 -0.000026281 9 6 0.000152461 -0.000162414 0.000000000 10 1 -0.000038422 -0.000030496 0.000000000 11 6 -0.000061070 0.000281617 -0.000071362 12 1 -0.000021781 -0.000060446 -0.000007890 13 1 -0.000003867 0.000006773 -0.000026281 14 6 -0.000061070 0.000281617 0.000071362 15 1 -0.000021781 -0.000060446 0.000007890 16 1 -0.000003867 0.000006773 0.000026281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281617 RMS 0.000099619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145847 RMS 0.000041020 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.80D-06 DEPred=-1.20D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-03 DXNew= 7.6462D-01 2.8747D-02 Trust test= 1.49D+00 RLast= 9.58D-03 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00782 0.01051 0.02302 0.02389 0.02450 Eigenvalues --- 0.03433 0.04391 0.05583 0.05878 0.05884 Eigenvalues --- 0.06201 0.06698 0.06973 0.06985 0.07606 Eigenvalues --- 0.08019 0.08030 0.08060 0.08586 0.09343 Eigenvalues --- 0.10489 0.11584 0.12252 0.14673 0.14999 Eigenvalues --- 0.15545 0.17090 0.22078 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36628 0.36699 0.36699 Eigenvalues --- 0.36699 0.36704 0.37383 0.43316 0.44843 Eigenvalues --- 0.47447 0.51972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.22163694D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99924 -1.07874 0.04351 0.03599 Iteration 1 RMS(Cart)= 0.00069964 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06031 -0.00002 0.00006 -0.00005 0.00001 2.06033 R2 2.65758 0.00015 0.00044 0.00008 0.00052 2.65810 R3 2.65758 0.00015 0.00044 0.00008 0.00052 2.65810 R4 2.05537 0.00001 -0.00001 0.00008 0.00007 2.05544 R5 2.05704 0.00002 0.00003 0.00009 0.00013 2.05717 R6 3.85829 -0.00012 -0.00242 -0.00256 -0.00499 3.85330 R7 2.05537 0.00001 -0.00001 0.00008 0.00007 2.05544 R8 2.05704 0.00002 0.00003 0.00009 0.00013 2.05717 R9 3.85829 -0.00012 -0.00242 -0.00256 -0.00499 3.85330 R10 2.06031 -0.00002 0.00006 -0.00005 0.00001 2.06033 R11 2.65758 0.00015 0.00044 0.00008 0.00052 2.65810 R12 2.65758 0.00015 0.00044 0.00008 0.00052 2.65810 R13 2.05537 0.00001 -0.00001 0.00008 0.00007 2.05544 R14 2.05704 0.00002 0.00003 0.00009 0.00013 2.05717 R15 2.05537 0.00001 -0.00001 0.00008 0.00007 2.05544 R16 2.05704 0.00002 0.00003 0.00009 0.00013 2.05717 A1 2.05466 0.00001 -0.00016 0.00012 -0.00004 2.05462 A2 2.05466 0.00001 -0.00016 0.00012 -0.00004 2.05462 A3 2.11278 -0.00002 0.00019 -0.00034 -0.00015 2.11263 A4 2.07296 0.00000 -0.00002 -0.00016 -0.00018 2.07277 A5 2.07614 0.00000 -0.00051 -0.00015 -0.00066 2.07547 A6 1.78886 0.00000 0.00057 0.00022 0.00079 1.78964 A7 1.97792 -0.00001 -0.00058 -0.00008 -0.00067 1.97725 A8 1.67578 0.00004 0.00025 0.00046 0.00071 1.67649 A9 1.77046 -0.00001 0.00109 0.00002 0.00111 1.77157 A10 2.07296 0.00000 -0.00002 -0.00016 -0.00018 2.07277 A11 2.07614 0.00000 -0.00051 -0.00015 -0.00066 2.07547 A12 1.78886 0.00000 0.00057 0.00022 0.00079 1.78964 A13 1.97792 -0.00001 -0.00058 -0.00008 -0.00067 1.97725 A14 1.67578 0.00004 0.00025 0.00046 0.00071 1.67649 A15 1.77046 -0.00001 0.00109 0.00002 0.00111 1.77157 A16 2.05466 0.00001 -0.00016 0.00012 -0.00004 2.05462 A17 2.05466 0.00001 -0.00016 0.00012 -0.00004 2.05462 A18 2.11278 -0.00002 0.00019 -0.00034 -0.00015 2.11263 A19 1.78886 0.00000 0.00057 0.00022 0.00079 1.78964 A20 1.67578 0.00004 0.00025 0.00046 0.00071 1.67649 A21 1.77046 -0.00001 0.00109 0.00002 0.00111 1.77157 A22 2.07296 0.00000 -0.00002 -0.00016 -0.00018 2.07277 A23 2.07614 0.00000 -0.00051 -0.00015 -0.00066 2.07547 A24 1.97792 -0.00001 -0.00058 -0.00008 -0.00067 1.97725 A25 1.78886 0.00000 0.00057 0.00022 0.00079 1.78964 A26 1.67578 0.00004 0.00025 0.00046 0.00071 1.67649 A27 1.77046 -0.00001 0.00109 0.00002 0.00111 1.77157 A28 2.07296 0.00000 -0.00002 -0.00016 -0.00018 2.07277 A29 2.07614 0.00000 -0.00051 -0.00015 -0.00066 2.07547 A30 1.97792 -0.00001 -0.00058 -0.00008 -0.00067 1.97725 D1 -2.86879 0.00004 0.00147 0.00064 0.00211 -2.86667 D2 -0.33647 0.00000 -0.00067 -0.00009 -0.00076 -0.33723 D3 1.59698 -0.00001 0.00082 0.00002 0.00084 1.59782 D4 0.64951 0.00005 0.00189 0.00090 0.00278 0.65229 D5 -3.10136 0.00001 -0.00026 0.00017 -0.00009 -3.10145 D6 -1.16791 -0.00001 0.00124 0.00027 0.00151 -1.16640 D7 2.86879 -0.00004 -0.00147 -0.00064 -0.00211 2.86667 D8 0.33647 0.00000 0.00067 0.00009 0.00076 0.33723 D9 -1.59698 0.00001 -0.00082 -0.00002 -0.00084 -1.59782 D10 -0.64951 -0.00005 -0.00189 -0.00090 -0.00278 -0.65229 D11 3.10136 -0.00001 0.00026 -0.00017 0.00009 3.10145 D12 1.16791 0.00001 -0.00124 -0.00027 -0.00151 1.16640 D13 0.93941 0.00003 -0.00071 0.00019 -0.00052 0.93889 D14 -1.17716 0.00001 -0.00091 0.00016 -0.00076 -1.17791 D15 3.09345 0.00002 -0.00061 0.00011 -0.00050 3.09296 D16 -1.17716 0.00001 -0.00091 0.00016 -0.00076 -1.17791 D17 2.98947 0.00000 -0.00112 0.00012 -0.00100 2.98847 D18 0.97689 0.00000 -0.00081 0.00008 -0.00074 0.97615 D19 3.09345 0.00002 -0.00061 0.00011 -0.00050 3.09296 D20 0.97689 0.00000 -0.00081 0.00008 -0.00074 0.97615 D21 -1.03569 0.00001 -0.00051 0.00003 -0.00047 -1.03616 D22 -0.93941 -0.00003 0.00071 -0.00019 0.00052 -0.93889 D23 1.17716 -0.00001 0.00091 -0.00016 0.00076 1.17791 D24 -3.09345 -0.00002 0.00061 -0.00011 0.00050 -3.09296 D25 1.17716 -0.00001 0.00091 -0.00016 0.00076 1.17791 D26 -2.98947 0.00000 0.00112 -0.00012 0.00100 -2.98847 D27 -0.97689 0.00000 0.00081 -0.00008 0.00074 -0.97615 D28 -3.09345 -0.00002 0.00061 -0.00011 0.00050 -3.09296 D29 -0.97689 0.00000 0.00081 -0.00008 0.00074 -0.97615 D30 1.03569 -0.00001 0.00051 -0.00003 0.00047 1.03616 D31 -1.59698 0.00001 -0.00082 -0.00002 -0.00084 -1.59782 D32 2.86879 -0.00004 -0.00147 -0.00064 -0.00211 2.86667 D33 0.33647 0.00000 0.00067 0.00009 0.00076 0.33723 D34 1.16791 0.00001 -0.00124 -0.00027 -0.00151 1.16640 D35 -0.64951 -0.00005 -0.00189 -0.00090 -0.00278 -0.65229 D36 3.10136 -0.00001 0.00026 -0.00017 0.00009 3.10145 D37 1.59698 -0.00001 0.00082 0.00002 0.00084 1.59782 D38 -2.86879 0.00004 0.00147 0.00064 0.00211 -2.86667 D39 -0.33647 0.00000 -0.00067 -0.00009 -0.00076 -0.33723 D40 -1.16791 -0.00001 0.00124 0.00027 0.00151 -1.16640 D41 0.64951 0.00005 0.00189 0.00090 0.00278 0.65229 D42 -3.10136 0.00001 -0.00026 0.00017 -0.00009 -3.10145 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002324 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.019192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261719 1.439706 0.000000 2 1 0 -1.272907 1.847389 0.000000 3 6 0 0.260701 0.985646 1.224518 4 1 0 1.332643 0.820819 1.307248 5 1 0 -0.194489 1.330606 2.151271 6 6 0 0.260701 0.985646 -1.224518 7 1 0 1.332643 0.820819 -1.307248 8 1 0 -0.194489 1.330606 -2.151271 9 6 0 0.261719 -1.439706 0.000000 10 1 0 1.272907 -1.847389 0.000000 11 6 0 -0.260701 -0.985646 -1.224518 12 1 0 -1.332643 -0.820819 -1.307248 13 1 0 0.194489 -1.330606 -2.151271 14 6 0 -0.260701 -0.985646 1.224518 15 1 0 -1.332643 -0.820819 1.307248 16 1 0 0.194489 -1.330606 2.151271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090278 0.000000 3 C 1.406605 2.143361 0.000000 4 H 2.152652 3.090571 1.087691 0.000000 5 H 2.155085 2.461304 1.088608 1.817798 0.000000 6 C 1.406605 2.143361 2.449037 2.754282 3.423763 7 H 2.152652 3.090571 2.754282 2.614497 3.814888 8 H 2.155085 2.461304 3.423763 3.814888 4.302543 9 C 2.926602 3.627681 2.716942 2.822366 3.537050 10 H 3.627681 4.486931 3.248090 2.971834 4.108634 11 C 2.716942 3.248090 3.186790 3.494553 4.094553 12 H 2.822366 2.971834 3.494553 4.078519 4.229111 13 H 3.537050 4.108634 4.094553 4.229111 5.073976 14 C 2.716942 3.248090 2.039080 2.410166 2.495652 15 H 2.822366 2.971834 2.410166 3.130291 2.576121 16 H 3.537050 4.108634 2.495652 2.576121 2.689490 6 7 8 9 10 6 C 0.000000 7 H 1.087691 0.000000 8 H 1.088608 1.817798 0.000000 9 C 2.716942 2.822366 3.537050 0.000000 10 H 3.248090 2.971834 4.108634 1.090278 0.000000 11 C 2.039080 2.410166 2.495652 1.406605 2.143361 12 H 2.410166 3.130291 2.576121 2.152652 3.090571 13 H 2.495652 2.576121 2.689490 2.155085 2.461304 14 C 3.186790 3.494553 4.094553 1.406605 2.143361 15 H 3.494553 4.078519 4.229111 2.152652 3.090571 16 H 4.094553 4.229111 5.073976 2.155085 2.461304 11 12 13 14 15 11 C 0.000000 12 H 1.087691 0.000000 13 H 1.088608 1.817798 0.000000 14 C 2.449037 2.754282 3.423763 0.000000 15 H 2.754282 2.614497 3.814888 1.087691 0.000000 16 H 3.423763 3.814888 4.302543 1.088608 1.817798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261114 1.439816 0.000000 2 1 0 -1.272131 1.847923 0.000000 3 6 0 0.261114 0.985536 1.224518 4 1 0 1.332987 0.820259 1.307248 5 1 0 -0.193930 1.330688 2.151271 6 6 0 0.261114 0.985536 -1.224518 7 1 0 1.332987 0.820259 -1.307248 8 1 0 -0.193930 1.330688 -2.151271 9 6 0 0.261114 -1.439816 0.000000 10 1 0 1.272131 -1.847923 0.000000 11 6 0 -0.261114 -0.985536 -1.224518 12 1 0 -1.332987 -0.820259 -1.307248 13 1 0 0.193930 -1.330688 -2.151271 14 6 0 -0.261114 -0.985536 1.224518 15 1 0 -1.332987 -0.820259 1.307248 16 1 0 0.193930 -1.330688 2.151271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4737454 3.9300181 2.3989427 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7625630693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.06D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505467662 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096768 0.000128301 0.000000000 2 1 0.000034513 -0.000000462 0.000000000 3 6 0.000085328 -0.000167793 0.000014049 4 1 0.000018899 0.000051317 -0.000015679 5 1 -0.000005232 -0.000040762 0.000014945 6 6 0.000085328 -0.000167793 -0.000014049 7 1 0.000018899 0.000051317 0.000015679 8 1 -0.000005232 -0.000040762 -0.000014945 9 6 0.000096768 -0.000128301 0.000000000 10 1 -0.000034513 0.000000462 0.000000000 11 6 -0.000085328 0.000167793 -0.000014049 12 1 -0.000018899 -0.000051317 0.000015679 13 1 0.000005232 0.000040762 -0.000014945 14 6 -0.000085328 0.000167793 0.000014049 15 1 -0.000018899 -0.000051317 -0.000015679 16 1 0.000005232 0.000040762 0.000014945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167793 RMS 0.000067262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075534 RMS 0.000027932 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.67D-06 DEPred=-1.02D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 7.6462D-01 3.4948D-02 Trust test= 1.64D+00 RLast= 1.16D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00783 0.00826 0.01959 0.02303 0.02370 Eigenvalues --- 0.03432 0.04387 0.05759 0.05876 0.05881 Eigenvalues --- 0.06205 0.06699 0.06979 0.06982 0.07681 Eigenvalues --- 0.08019 0.08031 0.08060 0.08549 0.09351 Eigenvalues --- 0.10490 0.11051 0.11593 0.14670 0.14996 Eigenvalues --- 0.15750 0.17093 0.22078 0.36445 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36613 0.36699 Eigenvalues --- 0.36699 0.36699 0.37239 0.43314 0.44841 Eigenvalues --- 0.47447 0.52430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66693831D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.90374 -3.08572 0.97893 0.24991 -0.04686 Iteration 1 RMS(Cart)= 0.00089337 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 2.79D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 -0.00003 -0.00007 -0.00006 -0.00013 2.06019 R2 2.65810 0.00005 0.00052 0.00003 0.00055 2.65865 R3 2.65810 0.00005 0.00052 0.00003 0.00055 2.65865 R4 2.05544 0.00001 0.00017 -0.00011 0.00006 2.05550 R5 2.05717 0.00000 0.00021 -0.00011 0.00010 2.05727 R6 3.85330 -0.00008 -0.00542 -0.00067 -0.00609 3.84722 R7 2.05544 0.00001 0.00017 -0.00011 0.00006 2.05550 R8 2.05717 0.00000 0.00021 -0.00011 0.00010 2.05727 R9 3.85330 -0.00008 -0.00542 -0.00067 -0.00609 3.84722 R10 2.06033 -0.00003 -0.00007 -0.00006 -0.00013 2.06019 R11 2.65810 0.00005 0.00052 0.00003 0.00055 2.65865 R12 2.65810 0.00005 0.00052 0.00003 0.00055 2.65865 R13 2.05544 0.00001 0.00017 -0.00011 0.00006 2.05550 R14 2.05717 0.00000 0.00021 -0.00011 0.00010 2.05727 R15 2.05544 0.00001 0.00017 -0.00011 0.00006 2.05550 R16 2.05717 0.00000 0.00021 -0.00011 0.00010 2.05727 A1 2.05462 0.00001 0.00040 -0.00014 0.00026 2.05489 A2 2.05462 0.00001 0.00040 -0.00014 0.00026 2.05489 A3 2.11263 -0.00003 -0.00102 -0.00004 -0.00106 2.11158 A4 2.07277 -0.00001 -0.00040 -0.00022 -0.00062 2.07215 A5 2.07547 0.00000 -0.00044 0.00010 -0.00033 2.07514 A6 1.78964 0.00000 0.00069 0.00014 0.00083 1.79048 A7 1.97725 0.00000 -0.00045 -0.00009 -0.00055 1.97670 A8 1.67649 0.00005 0.00137 0.00028 0.00165 1.67815 A9 1.77157 -0.00004 0.00016 -0.00007 0.00009 1.77166 A10 2.07277 -0.00001 -0.00040 -0.00022 -0.00062 2.07215 A11 2.07547 0.00000 -0.00044 0.00010 -0.00033 2.07514 A12 1.78964 0.00000 0.00069 0.00014 0.00083 1.79048 A13 1.97725 0.00000 -0.00045 -0.00009 -0.00055 1.97670 A14 1.67649 0.00005 0.00137 0.00028 0.00165 1.67815 A15 1.77157 -0.00004 0.00016 -0.00007 0.00009 1.77166 A16 2.05462 0.00001 0.00040 -0.00014 0.00026 2.05489 A17 2.05462 0.00001 0.00040 -0.00014 0.00026 2.05489 A18 2.11263 -0.00003 -0.00102 -0.00004 -0.00106 2.11158 A19 1.78964 0.00000 0.00069 0.00014 0.00083 1.79048 A20 1.67649 0.00005 0.00137 0.00028 0.00165 1.67815 A21 1.77157 -0.00004 0.00016 -0.00007 0.00009 1.77166 A22 2.07277 -0.00001 -0.00040 -0.00022 -0.00062 2.07215 A23 2.07547 0.00000 -0.00044 0.00010 -0.00033 2.07514 A24 1.97725 0.00000 -0.00045 -0.00009 -0.00055 1.97670 A25 1.78964 0.00000 0.00069 0.00014 0.00083 1.79048 A26 1.67649 0.00005 0.00137 0.00028 0.00165 1.67815 A27 1.77157 -0.00004 0.00016 -0.00007 0.00009 1.77166 A28 2.07277 -0.00001 -0.00040 -0.00022 -0.00062 2.07215 A29 2.07547 0.00000 -0.00044 0.00010 -0.00033 2.07514 A30 1.97725 0.00000 -0.00045 -0.00009 -0.00055 1.97670 D1 -2.86667 0.00002 0.00228 -0.00035 0.00194 -2.86474 D2 -0.33723 0.00002 -0.00011 -0.00075 -0.00085 -0.33809 D3 1.59782 -0.00004 0.00036 -0.00069 -0.00033 1.59749 D4 0.65229 0.00004 0.00282 0.00060 0.00342 0.65572 D5 -3.10145 0.00003 0.00043 0.00020 0.00063 -3.10082 D6 -1.16640 -0.00002 0.00089 0.00026 0.00116 -1.16524 D7 2.86667 -0.00002 -0.00228 0.00035 -0.00194 2.86474 D8 0.33723 -0.00002 0.00011 0.00075 0.00085 0.33809 D9 -1.59782 0.00004 -0.00036 0.00069 0.00033 -1.59749 D10 -0.65229 -0.00004 -0.00282 -0.00060 -0.00342 -0.65572 D11 3.10145 -0.00003 -0.00043 -0.00020 -0.00063 3.10082 D12 1.16640 0.00002 -0.00089 -0.00026 -0.00116 1.16524 D13 0.93889 0.00004 0.00052 -0.00008 0.00045 0.93933 D14 -1.17791 0.00003 0.00032 0.00003 0.00035 -1.17757 D15 3.09296 0.00002 0.00038 0.00006 0.00044 3.09340 D16 -1.17791 0.00003 0.00032 0.00003 0.00035 -1.17757 D17 2.98847 0.00001 0.00012 0.00013 0.00025 2.98872 D18 0.97615 0.00001 0.00018 0.00017 0.00034 0.97650 D19 3.09296 0.00002 0.00038 0.00006 0.00044 3.09340 D20 0.97615 0.00001 0.00018 0.00017 0.00034 0.97650 D21 -1.03616 0.00000 0.00024 0.00020 0.00044 -1.03572 D22 -0.93889 -0.00004 -0.00052 0.00008 -0.00045 -0.93933 D23 1.17791 -0.00003 -0.00032 -0.00003 -0.00035 1.17757 D24 -3.09296 -0.00002 -0.00038 -0.00006 -0.00044 -3.09340 D25 1.17791 -0.00003 -0.00032 -0.00003 -0.00035 1.17757 D26 -2.98847 -0.00001 -0.00012 -0.00013 -0.00025 -2.98872 D27 -0.97615 -0.00001 -0.00018 -0.00017 -0.00034 -0.97650 D28 -3.09296 -0.00002 -0.00038 -0.00006 -0.00044 -3.09340 D29 -0.97615 -0.00001 -0.00018 -0.00017 -0.00034 -0.97650 D30 1.03616 0.00000 -0.00024 -0.00020 -0.00044 1.03572 D31 -1.59782 0.00004 -0.00036 0.00069 0.00033 -1.59749 D32 2.86667 -0.00002 -0.00228 0.00035 -0.00194 2.86474 D33 0.33723 -0.00002 0.00011 0.00075 0.00085 0.33809 D34 1.16640 0.00002 -0.00089 -0.00026 -0.00116 1.16524 D35 -0.65229 -0.00004 -0.00282 -0.00060 -0.00342 -0.65572 D36 3.10145 -0.00003 -0.00043 -0.00020 -0.00063 3.10082 D37 1.59782 -0.00004 0.00036 -0.00069 -0.00033 1.59749 D38 -2.86667 0.00002 0.00228 -0.00035 0.00194 -2.86474 D39 -0.33723 0.00002 -0.00011 -0.00075 -0.00085 -0.33809 D40 -1.16640 -0.00002 0.00089 0.00026 0.00116 -1.16524 D41 0.65229 0.00004 0.00282 0.00060 0.00342 0.65572 D42 -3.10145 0.00003 0.00043 0.00020 0.00063 -3.10082 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003031 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-2.857269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261837 1.439437 0.000000 2 1 0 -1.272831 1.847415 0.000000 3 6 0 0.260467 0.984042 1.224404 4 1 0 1.332695 0.820788 1.306988 5 1 0 -0.194452 1.329137 2.151300 6 6 0 0.260467 0.984042 -1.224404 7 1 0 1.332695 0.820788 -1.306988 8 1 0 -0.194452 1.329137 -2.151300 9 6 0 0.261837 -1.439437 0.000000 10 1 0 1.272831 -1.847415 0.000000 11 6 0 -0.260467 -0.984042 -1.224404 12 1 0 -1.332695 -0.820788 -1.306988 13 1 0 0.194452 -1.329137 -2.151300 14 6 0 -0.260467 -0.984042 1.224404 15 1 0 -1.332695 -0.820788 1.306988 16 1 0 0.194452 -1.329137 2.151300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090208 0.000000 3 C 1.406895 2.143731 0.000000 4 H 2.152551 3.090460 1.087724 0.000000 5 H 2.155180 2.461626 1.088659 1.817542 0.000000 6 C 1.406895 2.143731 2.448809 2.753956 3.423657 7 H 2.152551 3.090460 2.753956 2.613977 3.814493 8 H 2.155180 2.461626 3.423657 3.814493 4.302601 9 C 2.926116 3.627479 2.715220 2.821980 3.535718 10 H 3.627479 4.486887 3.246720 2.971718 4.107493 11 C 2.715220 3.246720 3.184555 3.493354 4.092742 12 H 2.821980 2.971718 3.493354 4.078229 4.228184 13 H 3.535718 4.107493 4.092742 4.228184 5.072479 14 C 2.715220 3.246720 2.035860 2.408816 2.492848 15 H 2.821980 2.971718 2.408816 3.130347 2.575003 16 H 3.535718 4.107493 2.492848 2.575003 2.686573 6 7 8 9 10 6 C 0.000000 7 H 1.087724 0.000000 8 H 1.088659 1.817542 0.000000 9 C 2.715220 2.821980 3.535718 0.000000 10 H 3.246720 2.971718 4.107493 1.090208 0.000000 11 C 2.035860 2.408816 2.492848 1.406895 2.143731 12 H 2.408816 3.130347 2.575003 2.152551 3.090460 13 H 2.492848 2.575003 2.686573 2.155180 2.461626 14 C 3.184555 3.493354 4.092742 1.406895 2.143731 15 H 3.493354 4.078229 4.228184 2.152551 3.090460 16 H 4.092742 4.228184 5.072479 2.155180 2.461626 11 12 13 14 15 11 C 0.000000 12 H 1.087724 0.000000 13 H 1.088659 1.817542 0.000000 14 C 2.448809 2.753956 3.423657 0.000000 15 H 2.753956 2.613977 3.814493 1.087724 0.000000 16 H 3.423657 3.814493 4.302601 1.088659 1.817542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261023 1.439585 0.000000 2 1 0 -1.271786 1.848134 0.000000 3 6 0 0.261023 0.983894 1.224404 4 1 0 1.333159 0.820035 1.306988 5 1 0 -0.193701 1.329247 2.151300 6 6 0 0.261023 0.983894 -1.224404 7 1 0 1.333159 0.820035 -1.306988 8 1 0 -0.193701 1.329247 -2.151300 9 6 0 0.261023 -1.439585 0.000000 10 1 0 1.271786 -1.848134 0.000000 11 6 0 -0.261023 -0.983894 -1.224404 12 1 0 -1.333159 -0.820035 -1.306988 13 1 0 0.193701 -1.329247 -2.151300 14 6 0 -0.261023 -0.983894 1.224404 15 1 0 -1.333159 -0.820035 1.306988 16 1 0 0.193701 -1.329247 2.151300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744856 3.9358399 2.4012538 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8251612837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.05D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505469061 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017273 0.000043685 0.000000000 2 1 -0.000009148 -0.000017396 0.000000000 3 6 0.000014250 -0.000028683 -0.000003625 4 1 0.000016871 0.000000219 -0.000009830 5 1 0.000003477 -0.000012769 0.000001654 6 6 0.000014250 -0.000028683 0.000003625 7 1 0.000016871 0.000000219 0.000009830 8 1 0.000003477 -0.000012769 -0.000001654 9 6 -0.000017273 -0.000043685 0.000000000 10 1 0.000009148 0.000017396 0.000000000 11 6 -0.000014250 0.000028683 0.000003625 12 1 -0.000016871 -0.000000219 0.000009830 13 1 -0.000003477 0.000012769 -0.000001654 14 6 -0.000014250 0.000028683 -0.000003625 15 1 -0.000016871 -0.000000219 -0.000009830 16 1 -0.000003477 0.000012769 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043685 RMS 0.000015531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019730 RMS 0.000008672 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.40D-06 DEPred=-2.86D-07 R= 4.89D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 7.6462D-01 3.9073D-02 Trust test= 4.89D+00 RLast= 1.30D-02 DXMaxT set to 4.55D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00783 0.00818 0.01637 0.02303 0.02495 Eigenvalues --- 0.03432 0.04384 0.05833 0.05876 0.05882 Eigenvalues --- 0.06207 0.06372 0.06698 0.06977 0.06985 Eigenvalues --- 0.07778 0.08021 0.08033 0.08060 0.08787 Eigenvalues --- 0.09356 0.10492 0.11601 0.14660 0.14987 Eigenvalues --- 0.15972 0.17091 0.22078 0.36446 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36655 0.36699 Eigenvalues --- 0.36699 0.36699 0.37939 0.43313 0.44837 Eigenvalues --- 0.47447 0.55515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.02904238D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49299 -0.92760 0.49520 0.01779 -0.07838 Iteration 1 RMS(Cart)= 0.00034098 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 0.00001 -0.00006 0.00007 0.00001 2.06020 R2 2.65865 -0.00001 0.00004 0.00005 0.00010 2.65875 R3 2.65865 -0.00001 0.00004 0.00005 0.00010 2.65875 R4 2.05550 0.00001 -0.00001 0.00005 0.00005 2.05555 R5 2.05727 0.00000 -0.00001 0.00001 0.00001 2.05727 R6 3.84722 -0.00002 -0.00133 -0.00011 -0.00144 3.84578 R7 2.05550 0.00001 -0.00001 0.00005 0.00005 2.05555 R8 2.05727 0.00000 -0.00001 0.00001 0.00001 2.05727 R9 3.84722 -0.00002 -0.00133 -0.00011 -0.00144 3.84578 R10 2.06019 0.00001 -0.00006 0.00007 0.00001 2.06020 R11 2.65865 -0.00001 0.00004 0.00005 0.00010 2.65875 R12 2.65865 -0.00001 0.00004 0.00005 0.00010 2.65875 R13 2.05550 0.00001 -0.00001 0.00005 0.00005 2.05555 R14 2.05727 0.00000 -0.00001 0.00001 0.00001 2.05727 R15 2.05550 0.00001 -0.00001 0.00005 0.00005 2.05555 R16 2.05727 0.00000 -0.00001 0.00001 0.00001 2.05727 A1 2.05489 0.00000 0.00006 -0.00002 0.00004 2.05492 A2 2.05489 0.00000 0.00006 -0.00002 0.00004 2.05492 A3 2.11158 -0.00001 -0.00030 -0.00006 -0.00036 2.11121 A4 2.07215 0.00000 -0.00021 0.00000 -0.00020 2.07195 A5 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 A6 1.79048 0.00000 0.00015 0.00000 0.00015 1.79063 A7 1.97670 0.00000 -0.00005 -0.00002 -0.00006 1.97664 A8 1.67815 0.00001 0.00043 0.00002 0.00045 1.67860 A9 1.77166 -0.00001 -0.00017 0.00002 -0.00016 1.77150 A10 2.07215 0.00000 -0.00021 0.00000 -0.00020 2.07195 A11 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 A12 1.79048 0.00000 0.00015 0.00000 0.00015 1.79063 A13 1.97670 0.00000 -0.00005 -0.00002 -0.00006 1.97664 A14 1.67815 0.00001 0.00043 0.00002 0.00045 1.67860 A15 1.77166 -0.00001 -0.00017 0.00002 -0.00016 1.77150 A16 2.05489 0.00000 0.00006 -0.00002 0.00004 2.05492 A17 2.05489 0.00000 0.00006 -0.00002 0.00004 2.05492 A18 2.11158 -0.00001 -0.00030 -0.00006 -0.00036 2.11121 A19 1.79048 0.00000 0.00015 0.00000 0.00015 1.79063 A20 1.67815 0.00001 0.00043 0.00002 0.00045 1.67860 A21 1.77166 -0.00001 -0.00017 0.00002 -0.00016 1.77150 A22 2.07215 0.00000 -0.00021 0.00000 -0.00020 2.07195 A23 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 A24 1.97670 0.00000 -0.00005 -0.00002 -0.00006 1.97664 A25 1.79048 0.00000 0.00015 0.00000 0.00015 1.79063 A26 1.67815 0.00001 0.00043 0.00002 0.00045 1.67860 A27 1.77166 -0.00001 -0.00017 0.00002 -0.00016 1.77150 A28 2.07215 0.00000 -0.00021 0.00000 -0.00020 2.07195 A29 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 A30 1.97670 0.00000 -0.00005 -0.00002 -0.00006 1.97664 D1 -2.86474 -0.00001 0.00012 -0.00029 -0.00017 -2.86491 D2 -0.33809 0.00000 -0.00030 -0.00034 -0.00064 -0.33873 D3 1.59749 -0.00002 -0.00041 -0.00032 -0.00073 1.59676 D4 0.65572 0.00001 0.00067 0.00000 0.00067 0.65639 D5 -3.10082 0.00001 0.00025 -0.00004 0.00021 -3.10061 D6 -1.16524 -0.00001 0.00015 -0.00003 0.00012 -1.16512 D7 2.86474 0.00001 -0.00012 0.00029 0.00017 2.86491 D8 0.33809 0.00000 0.00030 0.00034 0.00064 0.33873 D9 -1.59749 0.00002 0.00041 0.00032 0.00073 -1.59676 D10 -0.65572 -0.00001 -0.00067 0.00000 -0.00067 -0.65639 D11 3.10082 -0.00001 -0.00025 0.00004 -0.00021 3.10061 D12 1.16524 0.00001 -0.00015 0.00003 -0.00012 1.16512 D13 0.93933 0.00001 0.00021 0.00006 0.00027 0.93961 D14 -1.17757 0.00001 0.00025 0.00005 0.00030 -1.17727 D15 3.09340 0.00000 0.00022 0.00006 0.00028 3.09368 D16 -1.17757 0.00001 0.00025 0.00005 0.00030 -1.17727 D17 2.98872 0.00001 0.00029 0.00004 0.00033 2.98905 D18 0.97650 0.00000 0.00026 0.00005 0.00031 0.97680 D19 3.09340 0.00000 0.00022 0.00006 0.00028 3.09368 D20 0.97650 0.00000 0.00026 0.00005 0.00031 0.97680 D21 -1.03572 0.00000 0.00023 0.00006 0.00028 -1.03544 D22 -0.93933 -0.00001 -0.00021 -0.00006 -0.00027 -0.93961 D23 1.17757 -0.00001 -0.00025 -0.00005 -0.00030 1.17727 D24 -3.09340 0.00000 -0.00022 -0.00006 -0.00028 -3.09368 D25 1.17757 -0.00001 -0.00025 -0.00005 -0.00030 1.17727 D26 -2.98872 -0.00001 -0.00029 -0.00004 -0.00033 -2.98905 D27 -0.97650 0.00000 -0.00026 -0.00005 -0.00031 -0.97680 D28 -3.09340 0.00000 -0.00022 -0.00006 -0.00028 -3.09368 D29 -0.97650 0.00000 -0.00026 -0.00005 -0.00031 -0.97680 D30 1.03572 0.00000 -0.00023 -0.00006 -0.00028 1.03544 D31 -1.59749 0.00002 0.00041 0.00032 0.00073 -1.59676 D32 2.86474 0.00001 -0.00012 0.00029 0.00017 2.86491 D33 0.33809 0.00000 0.00030 0.00034 0.00064 0.33873 D34 1.16524 0.00001 -0.00015 0.00003 -0.00012 1.16512 D35 -0.65572 -0.00001 -0.00067 0.00000 -0.00067 -0.65639 D36 3.10082 -0.00001 -0.00025 0.00004 -0.00021 3.10061 D37 1.59749 -0.00002 -0.00041 -0.00032 -0.00073 1.59676 D38 -2.86474 -0.00001 0.00012 -0.00029 -0.00017 -2.86491 D39 -0.33809 0.00000 -0.00030 -0.00034 -0.00064 -0.33873 D40 -1.16524 -0.00001 0.00015 -0.00003 0.00012 -1.16512 D41 0.65572 0.00001 0.00067 0.00000 0.00067 0.65639 D42 -3.10082 0.00001 0.00025 -0.00004 0.00021 -3.10061 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-8.112760D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0359 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0359 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4069 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7362 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7362 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9844 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.7255 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8968 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.5868 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2568 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.1507 -DE/DX = 0.0 ! ! A9 A(5,3,14) 101.5085 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.7255 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8968 -DE/DX = 0.0 ! ! A12 A(1,6,11) 102.5868 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.2568 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.1507 -DE/DX = 0.0 ! ! A15 A(8,6,11) 101.5085 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.7362 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7362 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9844 -DE/DX = 0.0 ! ! A19 A(6,11,9) 102.5868 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.1507 -DE/DX = 0.0 ! ! A21 A(6,11,13) 101.5085 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.7255 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2568 -DE/DX = 0.0 ! ! A25 A(3,14,9) 102.5868 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.1507 -DE/DX = 0.0 ! ! A27 A(3,14,16) 101.5085 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.7255 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.2568 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.1373 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -19.3709 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.5294 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 37.5699 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.6637 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -66.7634 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.1373 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 19.3709 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.5294 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -37.5699 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6637 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 66.7634 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 53.8198 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.4696 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.2386 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -67.4696 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 171.2409 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 55.9491 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.2386 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 55.9491 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -59.3426 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -53.8198 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 67.4696 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.2386 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.4696 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -171.2409 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -55.9491 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.2386 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -55.9491 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 59.3426 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.5294 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.1373 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 19.3709 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 66.7634 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -37.5699 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.6637 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.5294 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.1373 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -19.3709 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -66.7634 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 37.5699 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.6637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261837 1.439437 0.000000 2 1 0 -1.272831 1.847415 0.000000 3 6 0 0.260467 0.984042 1.224404 4 1 0 1.332695 0.820788 1.306988 5 1 0 -0.194452 1.329137 2.151300 6 6 0 0.260467 0.984042 -1.224404 7 1 0 1.332695 0.820788 -1.306988 8 1 0 -0.194452 1.329137 -2.151300 9 6 0 0.261837 -1.439437 0.000000 10 1 0 1.272831 -1.847415 0.000000 11 6 0 -0.260467 -0.984042 -1.224404 12 1 0 -1.332695 -0.820788 -1.306988 13 1 0 0.194452 -1.329137 -2.151300 14 6 0 -0.260467 -0.984042 1.224404 15 1 0 -1.332695 -0.820788 1.306988 16 1 0 0.194452 -1.329137 2.151300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090208 0.000000 3 C 1.406895 2.143731 0.000000 4 H 2.152551 3.090460 1.087724 0.000000 5 H 2.155180 2.461626 1.088659 1.817542 0.000000 6 C 1.406895 2.143731 2.448809 2.753956 3.423657 7 H 2.152551 3.090460 2.753956 2.613977 3.814493 8 H 2.155180 2.461626 3.423657 3.814493 4.302601 9 C 2.926116 3.627479 2.715220 2.821980 3.535718 10 H 3.627479 4.486887 3.246720 2.971718 4.107493 11 C 2.715220 3.246720 3.184555 3.493354 4.092742 12 H 2.821980 2.971718 3.493354 4.078229 4.228184 13 H 3.535718 4.107493 4.092742 4.228184 5.072479 14 C 2.715220 3.246720 2.035860 2.408816 2.492848 15 H 2.821980 2.971718 2.408816 3.130347 2.575003 16 H 3.535718 4.107493 2.492848 2.575003 2.686573 6 7 8 9 10 6 C 0.000000 7 H 1.087724 0.000000 8 H 1.088659 1.817542 0.000000 9 C 2.715220 2.821980 3.535718 0.000000 10 H 3.246720 2.971718 4.107493 1.090208 0.000000 11 C 2.035860 2.408816 2.492848 1.406895 2.143731 12 H 2.408816 3.130347 2.575003 2.152551 3.090460 13 H 2.492848 2.575003 2.686573 2.155180 2.461626 14 C 3.184555 3.493354 4.092742 1.406895 2.143731 15 H 3.493354 4.078229 4.228184 2.152551 3.090460 16 H 4.092742 4.228184 5.072479 2.155180 2.461626 11 12 13 14 15 11 C 0.000000 12 H 1.087724 0.000000 13 H 1.088659 1.817542 0.000000 14 C 2.448809 2.753956 3.423657 0.000000 15 H 2.753956 2.613977 3.814493 1.087724 0.000000 16 H 3.423657 3.814493 4.302601 1.088659 1.817542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261023 1.439585 0.000000 2 1 0 -1.271786 1.848134 0.000000 3 6 0 0.261023 0.983894 1.224404 4 1 0 1.333159 0.820035 1.306988 5 1 0 -0.193701 1.329247 2.151300 6 6 0 0.261023 0.983894 -1.224404 7 1 0 1.333159 0.820035 -1.306988 8 1 0 -0.193701 1.329247 -2.151300 9 6 0 0.261023 -1.439585 0.000000 10 1 0 1.271786 -1.848134 0.000000 11 6 0 -0.261023 -0.983894 -1.224404 12 1 0 -1.333159 -0.820035 -1.306988 13 1 0 0.193701 -1.329247 -2.151300 14 6 0 -0.261023 -0.983894 1.224404 15 1 0 -1.333159 -0.820035 1.306988 16 1 0 0.193701 -1.329247 2.151300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744856 3.9358399 2.4012538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18281 -10.18281 -10.18279 -10.18278 -10.16817 Alpha occ. eigenvalues -- -10.16817 -0.80633 -0.75368 -0.69784 -0.63539 Alpha occ. eigenvalues -- -0.55676 -0.54370 -0.47219 -0.45395 -0.43430 Alpha occ. eigenvalues -- -0.40692 -0.37414 -0.35967 -0.35793 -0.35369 Alpha occ. eigenvalues -- -0.33596 -0.25273 -0.19980 Alpha virt. eigenvalues -- -0.00239 0.04688 0.10967 0.11104 0.12957 Alpha virt. eigenvalues -- 0.14042 0.14955 0.15432 0.18829 0.18923 Alpha virt. eigenvalues -- 0.19796 0.19832 0.22206 0.31022 0.31533 Alpha virt. eigenvalues -- 0.35602 0.35840 0.52182 0.53338 0.54043 Alpha virt. eigenvalues -- 0.55047 0.57945 0.58686 0.61916 0.66414 Alpha virt. eigenvalues -- 0.66846 0.67398 0.68291 0.75718 0.75764 Alpha virt. eigenvalues -- 0.80365 0.82217 0.83412 0.85801 0.86421 Alpha virt. eigenvalues -- 0.88583 0.91689 0.95303 0.96648 0.98301 Alpha virt. eigenvalues -- 0.98897 0.99558 1.05755 1.14002 1.22298 Alpha virt. eigenvalues -- 1.23831 1.25165 1.28980 1.41545 1.51094 Alpha virt. eigenvalues -- 1.84474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889180 0.380853 0.522751 -0.037805 -0.028876 0.522751 2 H 0.380853 0.618091 -0.051081 0.005260 -0.007045 -0.051081 3 C 0.522751 -0.051081 5.102620 0.378855 0.359133 -0.054907 4 H -0.037805 0.005260 0.378855 0.588899 -0.042294 -0.007504 5 H -0.028876 -0.007045 0.359133 -0.042294 0.594028 0.005431 6 C 0.522751 -0.051081 -0.054907 -0.007504 0.005431 5.102620 7 H -0.037805 0.005260 -0.007504 0.004506 -0.000067 0.378855 8 H -0.028876 -0.007045 0.005431 -0.000067 -0.000210 0.359133 9 C -0.053724 -0.000454 -0.039067 -0.007220 0.002000 -0.039067 10 H -0.000454 0.000027 -0.000975 0.001390 -0.000038 -0.000975 11 C -0.039067 -0.000975 -0.022118 -0.000278 0.000540 0.136450 12 H -0.007220 0.001390 -0.000278 0.000055 -0.000033 -0.021095 13 H 0.002000 -0.000038 0.000540 -0.000033 -0.000002 -0.009068 14 C -0.039067 -0.000975 0.136450 -0.021095 -0.009068 -0.022118 15 H -0.007220 0.001390 -0.021095 0.002087 -0.001987 -0.000278 16 H 0.002000 -0.000038 -0.009068 -0.001987 -0.000449 0.000540 7 8 9 10 11 12 1 C -0.037805 -0.028876 -0.053724 -0.000454 -0.039067 -0.007220 2 H 0.005260 -0.007045 -0.000454 0.000027 -0.000975 0.001390 3 C -0.007504 0.005431 -0.039067 -0.000975 -0.022118 -0.000278 4 H 0.004506 -0.000067 -0.007220 0.001390 -0.000278 0.000055 5 H -0.000067 -0.000210 0.002000 -0.000038 0.000540 -0.000033 6 C 0.378855 0.359133 -0.039067 -0.000975 0.136450 -0.021095 7 H 0.588899 -0.042294 -0.007220 0.001390 -0.021095 0.002087 8 H -0.042294 0.594028 0.002000 -0.000038 -0.009068 -0.001987 9 C -0.007220 0.002000 4.889180 0.380853 0.522751 -0.037805 10 H 0.001390 -0.000038 0.380853 0.618091 -0.051081 0.005260 11 C -0.021095 -0.009068 0.522751 -0.051081 5.102620 0.378855 12 H 0.002087 -0.001987 -0.037805 0.005260 0.378855 0.588899 13 H -0.001987 -0.000449 -0.028876 -0.007045 0.359133 -0.042294 14 C -0.000278 0.000540 0.522751 -0.051081 -0.054907 -0.007504 15 H 0.000055 -0.000033 -0.037805 0.005260 -0.007504 0.004506 16 H -0.000033 -0.000002 -0.028876 -0.007045 0.005431 -0.000067 13 14 15 16 1 C 0.002000 -0.039067 -0.007220 0.002000 2 H -0.000038 -0.000975 0.001390 -0.000038 3 C 0.000540 0.136450 -0.021095 -0.009068 4 H -0.000033 -0.021095 0.002087 -0.001987 5 H -0.000002 -0.009068 -0.001987 -0.000449 6 C -0.009068 -0.022118 -0.000278 0.000540 7 H -0.001987 -0.000278 0.000055 -0.000033 8 H -0.000449 0.000540 -0.000033 -0.000002 9 C -0.028876 0.522751 -0.037805 -0.028876 10 H -0.007045 -0.051081 0.005260 -0.007045 11 C 0.359133 -0.054907 -0.007504 0.005431 12 H -0.042294 -0.007504 0.004506 -0.000067 13 H 0.594028 0.005431 -0.000067 -0.000210 14 C 0.005431 5.102620 0.378855 0.359133 15 H -0.000067 0.378855 0.588899 -0.042294 16 H -0.000210 0.359133 -0.042294 0.594028 Mulliken charges: 1 1 C -0.039423 2 H 0.106460 3 C -0.299687 4 H 0.137230 5 H 0.128938 6 C -0.299687 7 H 0.137230 8 H 0.128938 9 C -0.039423 10 H 0.106460 11 C -0.299687 12 H 0.137230 13 H 0.128938 14 C -0.299687 15 H 0.137230 16 H 0.128938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067037 3 C -0.033518 6 C -0.033518 9 C 0.067037 11 C -0.033518 14 C -0.033518 Electronic spatial extent (au): = 581.4879 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= -36.5185 YY= -42.5741 ZZ= -35.5614 XY= -1.7627 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6995 YY= -4.3561 ZZ= 2.6566 XY= -1.7627 XZ= 0.0000 YZ= 0.0000 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= -92.0019 YYYY= -400.1704 ZZZZ= -322.1781 XXXY= -2.4062 XXXZ= 0.0000 YYYX= -12.0065 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.2328 XXZZ= -71.0570 YYZZ= -113.8963 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5489 N-N= 2.288251612837D+02 E-N=-1.000520165693D+03 KE= 2.330632863711D+02 Symmetry AG KE= 7.531447538691D+01 Symmetry BG KE= 3.970231901442D+01 Symmetry AU KE= 4.176155053777D+01 Symmetry BU KE= 7.628494143200D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RB3LYP|6-31G|C6H10|BL2011|18-Mar -2014|0||# opt freq b3lyp/6-31g geom=connectivity||opt_631G_chairts_me thod1_bchl||0,1|C,-0.2618372541,1.4394372775,0.|H,-1.2728305599,1.8474 146376,0.|C,0.2604669781,0.9840416647,1.2244044766|H,1.3326946742,0.82 07882878,1.3069883165|H,-0.1944524129,1.3291374625,2.1513003688|C,0.26 04669781,0.9840416647,-1.2244044766|H,1.3326946742,0.8207882878,-1.306 9883165|H,-0.1944524129,1.3291374625,-2.1513003688|C,0.2618372541,-1.4 394372775,0.|H,1.2728305599,-1.8474146376,0.|C,-0.2604669781,-0.984041 6647,-1.2244044766|H,-1.3326946742,-0.8207882878,-1.3069883165|H,0.194 4524129,-1.3291374625,-2.1513003688|C,-0.2604669781,-0.9840416647,1.22 44044766|H,-1.3326946742,-0.8207882878,1.3069883165|H,0.1944524129,-1. 3291374625,2.1513003688||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5 054691|RMSD=2.415e-009|RMSF=1.553e-005|Dipole=0.,0.,0.|Quadrupole=1.26 50245,-3.2401122,1.9750876,-1.3079455,0.,0.|PG=C02H [SGH(C2H2),X(C4H8) ]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 6 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 13:18:12 2014. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" ----------------------------- opt_631G_chairts_method1_bchl ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2618372541,1.4394372775,0. H,0,-1.2728305599,1.8474146376,0. C,0,0.2604669781,0.9840416647,1.2244044766 H,0,1.3326946742,0.8207882878,1.3069883165 H,0,-0.1944524129,1.3291374625,2.1513003688 C,0,0.2604669781,0.9840416647,-1.2244044766 H,0,1.3326946742,0.8207882878,-1.3069883165 H,0,-0.1944524129,1.3291374625,-2.1513003688 C,0,0.2618372541,-1.4394372775,0. H,0,1.2728305599,-1.8474146376,0. C,0,-0.2604669781,-0.9840416647,-1.2244044766 H,0,-1.3326946742,-0.8207882878,-1.3069883165 H,0,0.1944524129,-1.3291374625,-2.1513003688 C,0,-0.2604669781,-0.9840416647,1.2244044766 H,0,-1.3326946742,-0.8207882878,1.3069883165 H,0,0.1944524129,-1.3291374625,2.1513003688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4069 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0359 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0359 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4069 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4069 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7362 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7362 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.9844 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.7255 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8968 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 102.5868 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2568 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.1507 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 101.5085 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.7255 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8968 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 102.5868 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.2568 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.1507 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 101.5085 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.7362 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7362 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.9844 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 102.5868 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.1507 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 101.5085 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.7255 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8968 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.2568 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 102.5868 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.1507 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 101.5085 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.7255 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8968 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.2568 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.1373 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -19.3709 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.5294 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 37.5699 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.6637 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -66.7634 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.1373 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 19.3709 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.5294 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -37.5699 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.6637 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 66.7634 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 53.8198 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -67.4696 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.2386 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -67.4696 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 171.2409 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 55.9491 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 177.2386 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 55.9491 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -59.3426 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -53.8198 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 67.4696 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.2386 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 67.4696 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -171.2409 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -55.9491 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.2386 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -55.9491 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 59.3426 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.5294 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.1373 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 19.3709 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 66.7634 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -37.5699 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.6637 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.5294 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.1373 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -19.3709 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -66.7634 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 37.5699 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.6637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261837 1.439437 0.000000 2 1 0 -1.272831 1.847415 0.000000 3 6 0 0.260467 0.984042 1.224404 4 1 0 1.332695 0.820788 1.306988 5 1 0 -0.194452 1.329137 2.151300 6 6 0 0.260467 0.984042 -1.224404 7 1 0 1.332695 0.820788 -1.306988 8 1 0 -0.194452 1.329137 -2.151300 9 6 0 0.261837 -1.439437 0.000000 10 1 0 1.272831 -1.847415 0.000000 11 6 0 -0.260467 -0.984042 -1.224404 12 1 0 -1.332695 -0.820788 -1.306988 13 1 0 0.194452 -1.329137 -2.151300 14 6 0 -0.260467 -0.984042 1.224404 15 1 0 -1.332695 -0.820788 1.306988 16 1 0 0.194452 -1.329137 2.151300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090208 0.000000 3 C 1.406895 2.143731 0.000000 4 H 2.152551 3.090460 1.087724 0.000000 5 H 2.155180 2.461626 1.088659 1.817542 0.000000 6 C 1.406895 2.143731 2.448809 2.753956 3.423657 7 H 2.152551 3.090460 2.753956 2.613977 3.814493 8 H 2.155180 2.461626 3.423657 3.814493 4.302601 9 C 2.926116 3.627479 2.715220 2.821980 3.535718 10 H 3.627479 4.486887 3.246720 2.971718 4.107493 11 C 2.715220 3.246720 3.184555 3.493354 4.092742 12 H 2.821980 2.971718 3.493354 4.078229 4.228184 13 H 3.535718 4.107493 4.092742 4.228184 5.072479 14 C 2.715220 3.246720 2.035860 2.408816 2.492848 15 H 2.821980 2.971718 2.408816 3.130347 2.575003 16 H 3.535718 4.107493 2.492848 2.575003 2.686573 6 7 8 9 10 6 C 0.000000 7 H 1.087724 0.000000 8 H 1.088659 1.817542 0.000000 9 C 2.715220 2.821980 3.535718 0.000000 10 H 3.246720 2.971718 4.107493 1.090208 0.000000 11 C 2.035860 2.408816 2.492848 1.406895 2.143731 12 H 2.408816 3.130347 2.575003 2.152551 3.090460 13 H 2.492848 2.575003 2.686573 2.155180 2.461626 14 C 3.184555 3.493354 4.092742 1.406895 2.143731 15 H 3.493354 4.078229 4.228184 2.152551 3.090460 16 H 4.092742 4.228184 5.072479 2.155180 2.461626 11 12 13 14 15 11 C 0.000000 12 H 1.087724 0.000000 13 H 1.088659 1.817542 0.000000 14 C 2.448809 2.753956 3.423657 0.000000 15 H 2.753956 2.613977 3.814493 1.087724 0.000000 16 H 3.423657 3.814493 4.302601 1.088659 1.817542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261023 1.439585 0.000000 2 1 0 -1.271786 1.848134 0.000000 3 6 0 0.261023 0.983894 1.224404 4 1 0 1.333159 0.820035 1.306988 5 1 0 -0.193701 1.329247 2.151300 6 6 0 0.261023 0.983894 -1.224404 7 1 0 1.333159 0.820035 -1.306988 8 1 0 -0.193701 1.329247 -2.151300 9 6 0 0.261023 -1.439585 0.000000 10 1 0 1.271786 -1.848134 0.000000 11 6 0 -0.261023 -0.983894 -1.224404 12 1 0 -1.333159 -0.820035 -1.306988 13 1 0 0.193701 -1.329247 -2.151300 14 6 0 -0.261023 -0.983894 1.224404 15 1 0 -1.333159 -0.820035 1.306988 16 1 0 0.193701 -1.329247 2.151300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744856 3.9358399 2.4012538 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8251612837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.05D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_631G_chairts_method1_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -234.505469061 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4829914. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 1.06D+02 7.03D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D+01 1.22D+00. 18 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 9.71D-01 1.78D-01. 18 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 7.83D-03 2.50D-02. 18 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 3.11D-05 1.15D-03. 16 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 6.14D-08 3.63D-05. 6 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.35D-10 2.30D-06. 3 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.54D-13 9.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 115 with 18 vectors. Isotropic polarizability for W= 0.000000 66.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (AG) (BG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18281 -10.18281 -10.18279 -10.18278 -10.16817 Alpha occ. eigenvalues -- -10.16817 -0.80633 -0.75368 -0.69784 -0.63539 Alpha occ. eigenvalues -- -0.55676 -0.54370 -0.47219 -0.45395 -0.43430 Alpha occ. eigenvalues -- -0.40692 -0.37414 -0.35967 -0.35793 -0.35369 Alpha occ. eigenvalues -- -0.33596 -0.25273 -0.19980 Alpha virt. eigenvalues -- -0.00239 0.04688 0.10967 0.11104 0.12957 Alpha virt. eigenvalues -- 0.14042 0.14955 0.15432 0.18829 0.18923 Alpha virt. eigenvalues -- 0.19796 0.19832 0.22206 0.31022 0.31533 Alpha virt. eigenvalues -- 0.35602 0.35840 0.52182 0.53338 0.54043 Alpha virt. eigenvalues -- 0.55047 0.57945 0.58686 0.61916 0.66414 Alpha virt. eigenvalues -- 0.66846 0.67398 0.68291 0.75718 0.75764 Alpha virt. eigenvalues -- 0.80365 0.82217 0.83412 0.85801 0.86421 Alpha virt. eigenvalues -- 0.88583 0.91689 0.95303 0.96648 0.98301 Alpha virt. eigenvalues -- 0.98897 0.99558 1.05755 1.14002 1.22298 Alpha virt. eigenvalues -- 1.23831 1.25165 1.28980 1.41545 1.51094 Alpha virt. eigenvalues -- 1.84474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889180 0.380853 0.522751 -0.037805 -0.028876 0.522751 2 H 0.380853 0.618091 -0.051081 0.005260 -0.007045 -0.051081 3 C 0.522751 -0.051081 5.102620 0.378855 0.359133 -0.054907 4 H -0.037805 0.005260 0.378855 0.588899 -0.042294 -0.007504 5 H -0.028876 -0.007045 0.359133 -0.042294 0.594028 0.005431 6 C 0.522751 -0.051081 -0.054907 -0.007504 0.005431 5.102620 7 H -0.037805 0.005260 -0.007504 0.004506 -0.000067 0.378855 8 H -0.028876 -0.007045 0.005431 -0.000067 -0.000210 0.359133 9 C -0.053724 -0.000454 -0.039067 -0.007220 0.002000 -0.039067 10 H -0.000454 0.000027 -0.000975 0.001390 -0.000038 -0.000975 11 C -0.039067 -0.000975 -0.022118 -0.000278 0.000540 0.136450 12 H -0.007220 0.001390 -0.000278 0.000055 -0.000033 -0.021095 13 H 0.002000 -0.000038 0.000540 -0.000033 -0.000002 -0.009068 14 C -0.039067 -0.000975 0.136450 -0.021095 -0.009068 -0.022118 15 H -0.007220 0.001390 -0.021095 0.002087 -0.001987 -0.000278 16 H 0.002000 -0.000038 -0.009068 -0.001987 -0.000449 0.000540 7 8 9 10 11 12 1 C -0.037805 -0.028876 -0.053724 -0.000454 -0.039067 -0.007220 2 H 0.005260 -0.007045 -0.000454 0.000027 -0.000975 0.001390 3 C -0.007504 0.005431 -0.039067 -0.000975 -0.022118 -0.000278 4 H 0.004506 -0.000067 -0.007220 0.001390 -0.000278 0.000055 5 H -0.000067 -0.000210 0.002000 -0.000038 0.000540 -0.000033 6 C 0.378855 0.359133 -0.039067 -0.000975 0.136450 -0.021095 7 H 0.588899 -0.042294 -0.007220 0.001390 -0.021095 0.002087 8 H -0.042294 0.594028 0.002000 -0.000038 -0.009068 -0.001987 9 C -0.007220 0.002000 4.889180 0.380853 0.522751 -0.037805 10 H 0.001390 -0.000038 0.380853 0.618091 -0.051081 0.005260 11 C -0.021095 -0.009068 0.522751 -0.051081 5.102620 0.378855 12 H 0.002087 -0.001987 -0.037805 0.005260 0.378855 0.588899 13 H -0.001987 -0.000449 -0.028876 -0.007045 0.359133 -0.042294 14 C -0.000278 0.000540 0.522751 -0.051081 -0.054907 -0.007504 15 H 0.000055 -0.000033 -0.037805 0.005260 -0.007504 0.004506 16 H -0.000033 -0.000002 -0.028876 -0.007045 0.005431 -0.000067 13 14 15 16 1 C 0.002000 -0.039067 -0.007220 0.002000 2 H -0.000038 -0.000975 0.001390 -0.000038 3 C 0.000540 0.136450 -0.021095 -0.009068 4 H -0.000033 -0.021095 0.002087 -0.001987 5 H -0.000002 -0.009068 -0.001987 -0.000449 6 C -0.009068 -0.022118 -0.000278 0.000540 7 H -0.001987 -0.000278 0.000055 -0.000033 8 H -0.000449 0.000540 -0.000033 -0.000002 9 C -0.028876 0.522751 -0.037805 -0.028876 10 H -0.007045 -0.051081 0.005260 -0.007045 11 C 0.359133 -0.054907 -0.007504 0.005431 12 H -0.042294 -0.007504 0.004506 -0.000067 13 H 0.594028 0.005431 -0.000067 -0.000210 14 C 0.005431 5.102620 0.378855 0.359133 15 H -0.000067 0.378855 0.588899 -0.042294 16 H -0.000210 0.359133 -0.042294 0.594028 Mulliken charges: 1 1 C -0.039423 2 H 0.106460 3 C -0.299687 4 H 0.137230 5 H 0.128938 6 C -0.299687 7 H 0.137230 8 H 0.128938 9 C -0.039423 10 H 0.106460 11 C -0.299687 12 H 0.137230 13 H 0.128938 14 C -0.299687 15 H 0.137230 16 H 0.128938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067037 3 C -0.033518 6 C -0.033518 9 C 0.067037 11 C -0.033518 14 C -0.033518 APT charges: 1 1 C -0.178380 2 H 0.010474 3 C 0.103169 4 H -0.020880 5 H 0.001664 6 C 0.103169 7 H -0.020880 8 H 0.001664 9 C -0.178380 10 H 0.010474 11 C 0.103169 12 H -0.020880 13 H 0.001664 14 C 0.103169 15 H -0.020880 16 H 0.001664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.167906 3 C 0.083953 6 C 0.083953 9 C -0.167906 11 C 0.083953 14 C 0.083953 Electronic spatial extent (au): = 581.4879 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= -36.5185 YY= -42.5741 ZZ= -35.5614 XY= -1.7627 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6995 YY= -4.3561 ZZ= 2.6566 XY= -1.7627 XZ= 0.0000 YZ= 0.0000 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= -92.0019 YYYY= -400.1704 ZZZZ= -322.1781 XXXY= -2.4062 XXXZ= 0.0000 YYYX= -12.0065 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -75.2328 XXZZ= -71.0570 YYZZ= -113.8963 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5489 N-N= 2.288251612837D+02 E-N=-1.000520165706D+03 KE= 2.330632863675D+02 Symmetry AG KE= 7.531447537911D+01 Symmetry BG KE= 3.970231902190D+01 Symmetry AU KE= 4.176155054036D+01 Symmetry BU KE= 7.628494142608D+01 Exact polarizability: 52.858 -5.915 71.194 0.000 0.000 76.882 Approx polarizability: 76.001 -13.806 124.300 0.000 0.000 122.392 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -561.9810 0.0005 0.0007 0.0009 21.2330 23.6942 Low frequencies --- 40.6675 192.2269 259.4794 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4742175 6.9473801 1.7157024 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -561.9810 192.2269 259.4491 Red. masses -- 10.2788 2.1911 7.9924 Frc consts -- 1.9126 0.0477 0.3170 IR Inten -- 0.0417 0.7320 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.15 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.15 0.00 3 6 0.08 0.45 -0.03 0.15 -0.04 -0.03 0.08 0.38 0.00 4 1 -0.02 -0.12 -0.03 0.15 -0.17 -0.20 0.03 0.14 -0.04 5 1 0.01 0.15 0.02 0.33 -0.01 0.05 0.03 0.24 0.02 6 6 -0.08 -0.45 -0.03 -0.15 0.04 -0.03 0.08 0.38 0.00 7 1 0.02 0.12 -0.03 -0.15 0.17 -0.20 0.03 0.14 0.04 8 1 -0.01 -0.15 0.02 -0.33 0.01 0.05 0.03 0.24 -0.02 9 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 -0.15 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.21 0.00 -0.15 0.00 11 6 0.08 0.45 -0.03 0.15 -0.04 -0.03 -0.08 -0.38 0.00 12 1 -0.02 -0.12 -0.03 0.15 -0.17 -0.20 -0.03 -0.14 0.04 13 1 0.01 0.15 0.02 0.33 -0.01 0.05 -0.03 -0.24 -0.02 14 6 -0.08 -0.45 -0.03 -0.15 0.04 -0.03 -0.08 -0.38 0.00 15 1 0.02 0.12 -0.03 -0.15 0.17 -0.20 -0.03 -0.14 -0.04 16 1 -0.01 -0.15 0.02 -0.33 0.01 0.05 -0.03 -0.24 0.02 4 5 6 BG BU AG Frequencies -- 380.7634 382.7449 449.2313 Red. masses -- 4.3016 1.9520 1.7957 Frc consts -- 0.3674 0.1685 0.2135 IR Inten -- 0.0000 3.3922 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.08 0.00 0.11 0.02 0.00 2 1 0.00 0.00 0.10 0.26 0.37 0.00 0.16 0.16 0.00 3 6 0.04 0.19 0.17 -0.06 -0.04 0.05 -0.07 0.01 0.08 4 1 0.05 0.26 0.23 -0.10 -0.18 0.24 -0.08 0.03 0.34 5 1 -0.05 0.16 0.14 -0.16 0.03 -0.02 -0.27 0.06 -0.04 6 6 -0.04 -0.19 0.17 -0.06 -0.04 -0.05 -0.07 0.01 -0.08 7 1 -0.05 -0.26 0.23 -0.10 -0.18 -0.24 -0.08 0.03 -0.34 8 1 0.05 -0.16 0.14 -0.16 0.03 0.02 -0.27 0.06 0.04 9 6 0.00 0.00 -0.12 0.14 0.08 0.00 -0.11 -0.02 0.00 10 1 0.00 0.00 -0.10 0.26 0.37 0.00 -0.16 -0.16 0.00 11 6 -0.04 -0.19 -0.17 -0.06 -0.04 0.05 0.07 -0.01 -0.08 12 1 -0.05 -0.26 -0.23 -0.10 -0.18 0.24 0.08 -0.03 -0.34 13 1 0.05 -0.16 -0.14 -0.16 0.03 -0.02 0.27 -0.06 0.04 14 6 0.04 0.19 -0.17 -0.06 -0.04 -0.05 0.07 -0.01 0.08 15 1 0.05 0.26 -0.23 -0.10 -0.18 -0.24 0.08 -0.03 0.34 16 1 -0.05 0.16 -0.14 -0.16 0.03 0.02 0.27 -0.06 -0.04 7 8 9 BU AG AG Frequencies -- 487.4321 511.5247 790.6609 Red. masses -- 1.5440 2.6668 1.3783 Frc consts -- 0.2161 0.4111 0.5077 IR Inten -- 0.7520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.00 -0.02 0.23 0.00 -0.05 -0.11 0.00 2 1 0.07 0.36 0.00 0.11 0.57 0.00 0.17 0.42 0.00 3 6 0.00 -0.05 -0.07 -0.07 -0.04 -0.06 -0.02 0.01 0.03 4 1 -0.01 -0.20 -0.27 -0.07 -0.09 -0.16 -0.04 -0.14 -0.06 5 1 0.24 0.00 0.03 0.06 -0.05 0.01 0.16 0.30 0.01 6 6 0.00 -0.05 0.07 -0.07 -0.04 0.06 -0.02 0.01 -0.03 7 1 -0.01 -0.20 0.27 -0.07 -0.09 0.16 -0.04 -0.14 0.06 8 1 0.24 0.00 -0.03 0.06 -0.05 -0.01 0.16 0.30 -0.01 9 6 -0.04 0.10 0.00 0.02 -0.23 0.00 0.05 0.11 0.00 10 1 0.07 0.36 0.00 -0.11 -0.57 0.00 -0.17 -0.42 0.00 11 6 0.00 -0.05 -0.07 0.07 0.04 0.06 0.02 -0.01 -0.03 12 1 -0.01 -0.20 -0.27 0.07 0.09 0.16 0.04 0.14 0.06 13 1 0.24 0.00 0.03 -0.06 0.05 -0.01 -0.16 -0.30 -0.01 14 6 0.00 -0.05 0.07 0.07 0.04 -0.06 0.02 -0.01 0.03 15 1 -0.01 -0.20 0.27 0.07 0.09 -0.16 0.04 0.14 -0.06 16 1 0.24 0.00 -0.03 -0.06 0.05 0.01 -0.16 -0.30 0.01 10 11 12 BU BG AU Frequencies -- 808.2929 830.6632 885.7237 Red. masses -- 1.6598 1.1410 1.1050 Frc consts -- 0.6389 0.4639 0.5108 IR Inten -- 130.2388 0.0000 27.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 0.00 0.00 0.00 0.02 0.00 0.00 0.04 2 1 -0.18 -0.33 0.00 0.00 0.00 -0.06 0.00 0.00 0.12 3 6 0.00 -0.04 -0.03 -0.04 0.02 0.03 0.01 0.00 -0.03 4 1 0.03 0.13 0.03 -0.07 -0.29 -0.18 -0.02 -0.11 0.08 5 1 -0.12 -0.36 0.03 0.26 0.22 0.10 -0.20 -0.43 0.01 6 6 0.00 -0.04 0.03 0.04 -0.02 0.03 -0.01 0.00 -0.03 7 1 0.03 0.13 -0.03 0.07 0.29 -0.18 0.02 0.11 0.08 8 1 -0.12 -0.36 -0.03 -0.26 -0.22 0.10 0.20 0.43 0.01 9 6 0.02 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 10 1 -0.18 -0.33 0.00 0.00 0.00 0.06 0.00 0.00 0.12 11 6 0.00 -0.04 -0.03 0.04 -0.02 -0.03 0.01 0.00 -0.03 12 1 0.03 0.13 0.03 0.07 0.29 0.18 -0.02 -0.11 0.08 13 1 -0.12 -0.36 0.03 -0.26 -0.22 -0.10 -0.20 -0.43 0.01 14 6 0.00 -0.04 0.03 -0.04 0.02 -0.03 -0.01 0.00 -0.03 15 1 0.03 0.13 -0.03 -0.07 -0.29 0.18 0.02 0.11 0.08 16 1 -0.12 -0.36 -0.03 0.26 0.22 -0.10 0.20 0.43 0.01 13 14 15 AU AG BU Frequencies -- 943.7473 1000.7763 1002.4934 Red. masses -- 1.2839 1.6108 1.1735 Frc consts -- 0.6737 0.9505 0.6948 IR Inten -- 0.0375 0.0000 33.0159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.10 0.00 -0.04 -0.04 0.00 2 1 0.00 0.00 0.17 0.17 0.34 0.00 0.16 0.46 0.00 3 6 0.08 -0.01 0.00 0.02 0.03 -0.09 0.03 -0.01 -0.04 4 1 0.10 0.28 0.27 -0.02 -0.10 0.08 0.06 0.24 0.06 5 1 -0.18 0.10 -0.16 -0.25 -0.27 -0.12 -0.17 -0.17 -0.07 6 6 -0.08 0.01 0.00 0.02 0.03 0.09 0.03 -0.01 0.04 7 1 -0.10 -0.28 0.27 -0.02 -0.10 -0.08 0.06 0.24 -0.06 8 1 0.18 -0.10 -0.16 -0.25 -0.27 0.12 -0.17 -0.17 0.07 9 6 0.00 0.00 -0.02 0.01 0.10 0.00 -0.04 -0.04 0.00 10 1 0.00 0.00 0.17 -0.17 -0.34 0.00 0.16 0.46 0.00 11 6 0.08 -0.01 0.00 -0.02 -0.03 0.09 0.03 -0.01 -0.04 12 1 0.10 0.28 0.27 0.02 0.10 -0.08 0.06 0.24 0.06 13 1 -0.18 0.10 -0.16 0.25 0.27 0.12 -0.17 -0.17 -0.07 14 6 -0.08 0.01 0.00 -0.02 -0.03 -0.09 0.03 -0.01 0.04 15 1 -0.10 -0.28 0.27 0.02 0.10 0.08 0.06 0.24 -0.06 16 1 0.18 -0.10 -0.16 0.25 0.27 -0.12 -0.17 -0.17 0.07 16 17 18 BG AU BU Frequencies -- 1009.2866 1035.6063 1050.5352 Red. masses -- 1.0591 1.0267 1.6986 Frc consts -- 0.6356 0.6488 1.1045 IR Inten -- 0.0000 0.8545 0.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 2 1 0.00 0.00 0.26 0.00 0.00 -0.17 0.02 0.18 0.00 3 6 0.03 -0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.12 4 1 -0.02 -0.21 0.26 0.08 0.37 -0.18 0.01 -0.08 -0.05 5 1 -0.10 0.26 -0.17 0.07 -0.20 0.12 0.13 -0.32 0.30 6 6 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.12 7 1 0.02 0.21 0.26 -0.08 -0.37 -0.18 0.01 -0.08 0.05 8 1 0.10 -0.26 -0.17 -0.07 0.20 0.12 0.13 -0.32 -0.30 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 10 1 0.00 0.00 -0.26 0.00 0.00 -0.17 0.02 0.18 0.00 11 6 -0.03 0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.12 12 1 0.02 0.21 -0.26 0.08 0.37 -0.18 0.01 -0.08 -0.05 13 1 0.10 -0.26 0.17 0.07 -0.20 0.12 0.13 -0.32 0.30 14 6 0.03 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.12 15 1 -0.02 -0.21 -0.26 -0.08 -0.37 -0.18 0.01 -0.08 0.05 16 1 -0.10 0.26 0.17 -0.07 0.20 0.12 0.13 -0.32 -0.30 19 20 21 AG AG BG Frequencies -- 1058.7072 1112.2568 1125.8818 Red. masses -- 1.3282 1.1846 1.2352 Frc consts -- 0.8772 0.8634 0.9225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.02 2 1 0.01 -0.05 0.00 -0.09 -0.31 0.00 0.00 0.00 -0.03 3 6 0.00 -0.02 -0.08 -0.04 0.02 -0.04 -0.02 -0.07 0.02 4 1 0.03 0.23 0.03 -0.12 -0.41 0.00 0.05 0.34 -0.06 5 1 -0.07 0.34 -0.25 -0.02 0.10 -0.07 0.10 0.33 -0.07 6 6 0.00 -0.02 0.08 -0.04 0.02 0.04 0.02 0.07 0.02 7 1 0.03 0.23 -0.03 -0.12 -0.41 0.00 -0.05 -0.34 -0.06 8 1 -0.07 0.34 0.25 -0.02 0.10 0.07 -0.10 -0.33 -0.07 9 6 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.01 0.05 0.00 0.09 0.31 0.00 0.00 0.00 0.03 11 6 0.00 0.02 0.08 0.04 -0.02 0.04 0.02 0.07 -0.02 12 1 -0.03 -0.23 -0.03 0.12 0.41 0.00 -0.05 -0.34 0.06 13 1 0.07 -0.34 0.25 0.02 -0.10 0.07 -0.10 -0.33 0.07 14 6 0.00 0.02 -0.08 0.04 -0.02 -0.04 -0.02 -0.07 -0.02 15 1 -0.03 -0.23 0.03 0.12 0.41 0.00 0.05 0.34 0.06 16 1 0.07 -0.34 -0.25 0.02 -0.10 -0.07 0.10 0.33 0.07 22 23 24 BU AG AU Frequencies -- 1152.1956 1287.3461 1287.3554 Red. masses -- 1.4038 1.9922 1.4204 Frc consts -- 1.0981 1.9453 1.3869 IR Inten -- 2.5021 0.0000 0.8999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.15 0.08 0.00 0.00 0.00 0.09 2 1 0.01 0.04 0.00 -0.17 0.05 0.00 0.00 0.00 0.56 3 6 -0.03 -0.07 0.06 0.08 -0.03 0.02 -0.06 0.00 -0.05 4 1 0.07 0.40 -0.09 0.03 -0.17 0.40 -0.02 0.16 -0.20 5 1 0.16 0.20 0.06 -0.05 0.11 -0.08 -0.03 0.10 -0.08 6 6 -0.03 -0.07 -0.06 0.08 -0.03 -0.02 0.06 0.00 -0.05 7 1 0.07 0.40 0.09 0.03 -0.17 -0.40 0.02 -0.16 -0.20 8 1 0.16 0.20 -0.06 -0.05 0.11 0.08 0.03 -0.10 -0.08 9 6 0.01 0.03 0.00 0.15 -0.08 0.00 0.00 0.00 0.09 10 1 0.01 0.04 0.00 0.17 -0.05 0.00 0.00 0.00 0.56 11 6 -0.03 -0.07 0.06 -0.08 0.03 -0.02 -0.06 0.00 -0.05 12 1 0.07 0.40 -0.09 -0.03 0.17 -0.40 -0.02 0.16 -0.20 13 1 0.16 0.20 0.06 0.05 -0.11 0.08 -0.03 0.10 -0.08 14 6 -0.03 -0.07 -0.06 -0.08 0.03 0.02 0.06 0.00 -0.05 15 1 0.07 0.40 0.09 -0.03 0.17 0.40 0.02 -0.16 -0.20 16 1 0.16 0.20 -0.06 0.05 -0.11 -0.08 0.03 -0.10 -0.08 25 26 27 BU BG AU Frequencies -- 1310.1108 1324.1451 1467.4050 Red. masses -- 2.0770 1.2783 1.4112 Frc consts -- 2.1004 1.3205 1.7903 IR Inten -- 1.0329 0.0000 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.08 0.00 0.00 0.00 -0.06 0.00 0.00 0.13 2 1 0.17 -0.05 0.00 0.00 0.00 -0.63 0.00 0.00 -0.45 3 6 -0.08 0.05 -0.03 0.05 -0.03 0.04 0.02 -0.02 -0.01 4 1 -0.05 0.11 -0.39 0.04 -0.07 0.19 0.02 -0.02 -0.18 5 1 -0.01 -0.19 0.07 0.05 0.04 0.02 -0.24 0.11 -0.20 6 6 -0.08 0.05 0.03 -0.05 0.03 0.04 -0.02 0.02 -0.01 7 1 -0.05 0.11 0.39 -0.04 0.07 0.19 -0.02 0.02 -0.18 8 1 -0.01 -0.19 -0.07 -0.05 -0.04 0.02 0.24 -0.11 -0.20 9 6 0.15 -0.08 0.00 0.00 0.00 0.06 0.00 0.00 0.13 10 1 0.17 -0.05 0.00 0.00 0.00 0.63 0.00 0.00 -0.45 11 6 -0.08 0.05 -0.03 -0.05 0.03 -0.04 0.02 -0.02 -0.01 12 1 -0.05 0.11 -0.39 -0.04 0.07 -0.19 0.02 -0.02 -0.18 13 1 -0.01 -0.19 0.07 -0.05 -0.04 -0.02 -0.24 0.11 -0.20 14 6 -0.08 0.05 0.03 0.05 -0.03 -0.04 -0.02 0.02 -0.01 15 1 -0.05 0.11 0.39 0.04 -0.07 -0.19 -0.02 0.02 -0.18 16 1 -0.01 -0.19 -0.07 0.05 0.04 -0.02 0.24 -0.11 -0.20 28 29 30 BG BU AG Frequencies -- 1493.3972 1560.5056 1560.7472 Red. masses -- 1.2191 1.2429 1.2288 Frc consts -- 1.6019 1.7832 1.7637 IR Inten -- 0.0000 7.8648 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.02 -0.02 0.00 -0.02 0.02 0.00 2 1 0.00 0.00 0.26 0.03 -0.01 0.00 -0.03 0.02 0.00 3 6 -0.02 -0.01 0.00 -0.03 0.01 -0.06 0.03 -0.01 0.06 4 1 -0.01 0.08 0.27 -0.05 0.08 0.32 0.05 -0.08 -0.32 5 1 0.30 -0.07 0.19 0.32 -0.07 0.15 -0.33 0.06 -0.15 6 6 0.02 0.01 0.00 -0.03 0.01 0.06 0.03 -0.01 -0.06 7 1 0.01 -0.08 0.27 -0.05 0.08 -0.32 0.05 -0.08 0.32 8 1 -0.30 0.07 0.19 0.32 -0.07 -0.15 -0.33 0.06 0.15 9 6 0.00 0.00 0.09 0.02 -0.02 0.00 0.02 -0.02 0.00 10 1 0.00 0.00 -0.26 0.03 -0.01 0.00 0.03 -0.02 0.00 11 6 0.02 0.01 0.00 -0.03 0.01 -0.06 -0.03 0.01 -0.06 12 1 0.01 -0.08 -0.27 -0.05 0.08 0.32 -0.05 0.08 0.32 13 1 -0.30 0.07 -0.19 0.32 -0.07 0.15 0.33 -0.06 0.15 14 6 -0.02 -0.01 0.00 -0.03 0.01 0.06 -0.03 0.01 0.06 15 1 -0.01 0.08 -0.27 -0.05 0.08 -0.32 -0.05 0.08 -0.32 16 1 0.30 -0.07 -0.19 0.32 -0.07 -0.15 0.33 -0.06 -0.15 31 32 33 AU BG BU Frequencies -- 1563.9971 1618.1327 3137.0186 Red. masses -- 1.6231 3.0251 1.0597 Frc consts -- 2.3392 4.6667 6.1444 IR Inten -- 0.3776 0.0000 27.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.23 -0.02 0.01 0.00 2 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.28 -0.12 0.00 3 6 -0.03 -0.01 -0.08 0.03 -0.03 0.13 -0.01 0.00 -0.03 4 1 -0.04 0.11 0.34 0.07 -0.04 -0.31 0.27 -0.05 0.01 5 1 0.28 0.00 0.07 -0.21 0.03 0.00 -0.16 0.11 0.30 6 6 0.03 0.01 -0.08 -0.03 0.03 0.13 -0.01 0.00 0.03 7 1 0.04 -0.11 0.34 -0.07 0.04 -0.31 0.27 -0.05 -0.01 8 1 -0.28 0.00 0.07 0.21 -0.03 0.00 -0.16 0.11 -0.30 9 6 0.00 0.00 0.11 0.00 0.00 0.23 -0.02 0.01 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 -0.33 0.28 -0.12 0.00 11 6 -0.03 -0.01 -0.08 -0.03 0.03 -0.13 -0.01 0.00 -0.03 12 1 -0.04 0.11 0.34 -0.07 0.04 0.31 0.27 -0.05 0.01 13 1 0.28 0.00 0.07 0.21 -0.03 0.00 -0.16 0.11 0.30 14 6 0.03 0.01 -0.08 0.03 -0.03 -0.13 -0.01 0.00 0.03 15 1 0.04 -0.11 0.34 0.07 -0.04 0.31 0.27 -0.05 -0.01 16 1 -0.28 0.00 0.07 -0.21 0.03 0.00 -0.16 0.11 -0.30 34 35 36 BG AG AU Frequencies -- 3137.2242 3139.9690 3141.1243 Red. masses -- 1.0584 1.0628 1.0571 Frc consts -- 6.1376 6.1735 6.1451 IR Inten -- 0.0000 0.0000 49.6905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.37 0.15 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.03 0.01 0.00 0.02 0.02 0.00 0.03 4 1 0.34 -0.06 0.02 -0.25 0.05 -0.01 -0.35 0.06 -0.02 5 1 -0.16 0.11 0.30 0.14 -0.10 -0.27 0.15 -0.11 -0.29 6 6 0.02 0.00 -0.03 0.01 0.00 -0.02 -0.02 0.00 0.03 7 1 -0.34 0.06 0.02 -0.25 0.05 0.01 0.35 -0.06 -0.02 8 1 0.16 -0.11 0.30 0.14 -0.10 0.27 -0.15 0.11 -0.29 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.37 -0.15 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.03 -0.01 0.00 -0.02 0.02 0.00 0.03 12 1 -0.34 0.06 -0.02 0.25 -0.05 0.01 -0.35 0.06 -0.02 13 1 0.16 -0.11 -0.30 -0.14 0.10 0.27 0.15 -0.11 -0.29 14 6 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.02 0.00 0.03 15 1 0.34 -0.06 -0.02 0.25 -0.05 -0.01 0.35 -0.06 -0.02 16 1 -0.16 0.11 -0.30 -0.14 0.10 -0.27 -0.15 0.11 -0.29 37 38 39 BU AG AU Frequencies -- 3150.0830 3151.9445 3214.8075 Red. masses -- 1.0868 1.0831 1.1139 Frc consts -- 6.3542 6.3400 6.7829 IR Inten -- 23.8138 0.0000 12.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.57 -0.23 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 -0.22 0.04 -0.01 0.27 -0.05 0.02 0.34 -0.06 0.03 5 1 0.04 -0.03 -0.08 -0.06 0.04 0.12 0.15 -0.11 -0.31 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 -0.22 0.04 0.01 0.27 -0.05 -0.02 -0.34 0.06 0.03 8 1 0.04 -0.03 0.08 -0.06 0.04 -0.12 -0.15 0.11 -0.31 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.57 -0.23 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 -0.22 0.04 -0.01 -0.27 0.05 -0.02 0.34 -0.06 0.03 13 1 0.04 -0.03 -0.08 0.06 -0.04 -0.12 0.15 -0.11 -0.31 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 -0.22 0.04 0.01 -0.27 0.05 0.02 -0.34 0.06 0.03 16 1 0.04 -0.03 0.08 0.06 -0.04 0.12 -0.15 0.11 -0.31 40 41 42 AG BG BU Frequencies -- 3219.1871 3219.3534 3222.7428 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.8013 6.7979 6.8049 IR Inten -- 0.0000 0.0000 64.2041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.14 -0.06 0.00 0.00 0.00 0.00 -0.14 0.06 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.33 -0.06 0.03 -0.35 0.06 -0.03 -0.34 0.06 -0.03 5 1 0.15 -0.11 -0.30 -0.14 0.11 0.30 -0.14 0.10 0.29 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.33 -0.06 -0.03 0.35 -0.06 -0.03 -0.34 0.06 0.03 8 1 0.15 -0.11 0.30 0.14 -0.11 0.30 -0.14 0.10 -0.29 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.14 0.06 0.00 0.00 0.00 0.00 -0.14 0.06 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.33 0.06 -0.03 0.35 -0.06 0.03 -0.34 0.06 -0.03 13 1 -0.15 0.11 0.30 0.14 -0.11 -0.30 -0.14 0.10 0.29 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.33 0.06 0.03 -0.35 0.06 0.03 -0.34 0.06 0.03 16 1 -0.15 0.11 -0.30 -0.14 0.11 -0.30 -0.14 0.10 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.34049 458.54030 751.58287 X 0.01990 0.00000 0.99980 Y 0.99980 0.00000 -0.01990 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21474 0.18889 0.11524 Rotational constants (GHZ): 4.47449 3.93584 2.40125 1 imaginary frequencies ignored. Zero-point vibrational energy 374890.5 (Joules/Mol) 89.60098 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.57 373.29 547.83 550.68 646.34 (Kelvin) 701.31 735.97 1137.58 1162.95 1195.14 1274.36 1357.84 1439.89 1442.36 1452.14 1490.00 1511.48 1523.24 1600.29 1619.89 1657.75 1852.20 1852.21 1884.95 1905.15 2111.27 2148.66 2245.22 2245.56 2250.24 2328.13 4513.46 4513.76 4517.71 4519.37 4532.26 4534.94 4625.39 4631.69 4631.93 4636.80 Zero-point correction= 0.142788 (Hartree/Particle) Thermal correction to Energy= 0.148702 Thermal correction to Enthalpy= 0.149647 Thermal correction to Gibbs Free Energy= 0.114513 Sum of electronic and zero-point Energies= -234.362681 Sum of electronic and thermal Energies= -234.356767 Sum of electronic and thermal Enthalpies= -234.355822 Sum of electronic and thermal Free Energies= -234.390956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.312 23.157 73.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.056 Vibrational 91.535 17.195 9.760 Vibration 1 0.634 1.851 2.206 Vibration 2 0.668 1.747 1.665 Vibration 3 0.750 1.511 1.036 Vibration 4 0.752 1.507 1.028 Vibration 5 0.808 1.363 0.798 Vibration 6 0.843 1.278 0.690 Vibration 7 0.867 1.224 0.630 Q Log10(Q) Ln(Q) Total Bot 0.212717D-52 -52.672197 -121.282216 Total V=0 0.101321D+14 13.005698 29.946725 Vib (Bot) 0.109063D-64 -64.962324 -149.581279 Vib (Bot) 1 0.104032D+01 0.017167 0.039528 Vib (Bot) 2 0.748834D+00 -0.125614 -0.289238 Vib (Bot) 3 0.474597D+00 -0.323675 -0.745290 Vib (Bot) 4 0.471483D+00 -0.326534 -0.751871 Vib (Bot) 5 0.381973D+00 -0.417967 -0.962405 Vib (Bot) 6 0.340924D+00 -0.467343 -1.076097 Vib (Bot) 7 0.318000D+00 -0.497573 -1.145705 Vib (V=0) 0.519482D+01 0.715571 1.647662 Vib (V=0) 1 0.165424D+01 0.218598 0.503340 Vib (V=0) 2 0.140042D+01 0.146258 0.336771 Vib (V=0) 3 0.118938D+01 0.075320 0.173430 Vib (V=0) 4 0.118724D+01 0.074538 0.171630 Vib (V=0) 5 0.112921D+01 0.052774 0.121517 Vib (V=0) 6 0.110517D+01 0.043428 0.099998 Vib (V=0) 7 0.109256D+01 0.038444 0.088521 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.667313D+05 4.824330 11.108429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017272 0.000043684 0.000000000 2 1 -0.000009147 -0.000017396 0.000000000 3 6 0.000014249 -0.000028681 -0.000003627 4 1 0.000016871 0.000000219 -0.000009830 5 1 0.000003477 -0.000012768 0.000001654 6 6 0.000014249 -0.000028681 0.000003627 7 1 0.000016871 0.000000219 0.000009830 8 1 0.000003477 -0.000012768 -0.000001654 9 6 -0.000017272 -0.000043684 0.000000000 10 1 0.000009147 0.000017396 0.000000000 11 6 -0.000014249 0.000028681 0.000003627 12 1 -0.000016871 -0.000000219 0.000009830 13 1 -0.000003477 0.000012768 -0.000001654 14 6 -0.000014249 0.000028681 -0.000003627 15 1 -0.000016871 -0.000000219 -0.000009830 16 1 -0.000003477 0.000012768 0.000001654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043684 RMS 0.000015531 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019728 RMS 0.000008672 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03955 0.00461 0.00751 0.00990 0.01220 Eigenvalues --- 0.01559 0.02511 0.02591 0.03836 0.03961 Eigenvalues --- 0.04291 0.04387 0.05271 0.05410 0.05414 Eigenvalues --- 0.05789 0.05828 0.05921 0.06088 0.07066 Eigenvalues --- 0.07201 0.07451 0.08439 0.10942 0.12167 Eigenvalues --- 0.13944 0.14723 0.15705 0.35038 0.35121 Eigenvalues --- 0.35336 0.35517 0.35587 0.35695 0.35730 Eigenvalues --- 0.35787 0.35846 0.35934 0.36117 0.42551 Eigenvalues --- 0.46310 0.48476 Eigenvalue 1 is -3.95D-02 should be greater than 0.000000 Eigenvector: R6 R9 D38 D1 D7 1 -0.56647 0.56647 0.10779 0.10779 0.10779 D32 D42 D5 D11 D36 1 0.10779 -0.10746 -0.10746 -0.10746 -0.10746 Angle between quadratic step and forces= 43.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042035 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.84D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 0.00001 0.00000 0.00002 0.00002 2.06021 R2 2.65865 -0.00001 0.00000 0.00010 0.00010 2.65874 R3 2.65865 -0.00001 0.00000 0.00010 0.00010 2.65874 R4 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R5 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R6 3.84722 -0.00002 0.00000 -0.00142 -0.00142 3.84580 R7 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R8 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R9 3.84722 -0.00002 0.00000 -0.00142 -0.00142 3.84580 R10 2.06019 0.00001 0.00000 0.00002 0.00002 2.06021 R11 2.65865 -0.00001 0.00000 0.00010 0.00010 2.65874 R12 2.65865 -0.00001 0.00000 0.00010 0.00010 2.65874 R13 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R14 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R15 2.05550 0.00001 0.00000 0.00006 0.00006 2.05556 R16 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 A1 2.05489 0.00000 0.00000 0.00002 0.00002 2.05490 A2 2.05489 0.00000 0.00000 0.00002 0.00002 2.05490 A3 2.11158 -0.00001 0.00000 -0.00042 -0.00042 2.11116 A4 2.07215 0.00000 0.00000 -0.00025 -0.00025 2.07190 A5 2.07514 0.00000 0.00000 0.00005 0.00005 2.07519 A6 1.79048 0.00000 0.00000 0.00012 0.00012 1.79060 A7 1.97670 0.00000 0.00000 -0.00005 -0.00005 1.97665 A8 1.67815 0.00001 0.00000 0.00050 0.00050 1.67865 A9 1.77166 -0.00001 0.00000 -0.00019 -0.00019 1.77147 A10 2.07215 0.00000 0.00000 -0.00025 -0.00025 2.07190 A11 2.07514 0.00000 0.00000 0.00005 0.00005 2.07519 A12 1.79048 0.00000 0.00000 0.00012 0.00012 1.79060 A13 1.97670 0.00000 0.00000 -0.00005 -0.00005 1.97665 A14 1.67815 0.00001 0.00000 0.00050 0.00050 1.67865 A15 1.77166 -0.00001 0.00000 -0.00019 -0.00019 1.77147 A16 2.05489 0.00000 0.00000 0.00002 0.00002 2.05490 A17 2.05489 0.00000 0.00000 0.00002 0.00002 2.05490 A18 2.11158 -0.00001 0.00000 -0.00042 -0.00042 2.11116 A19 1.79048 0.00000 0.00000 0.00012 0.00012 1.79060 A20 1.67815 0.00001 0.00000 0.00050 0.00050 1.67865 A21 1.77166 -0.00001 0.00000 -0.00019 -0.00019 1.77147 A22 2.07215 0.00000 0.00000 -0.00025 -0.00025 2.07190 A23 2.07514 0.00000 0.00000 0.00005 0.00005 2.07519 A24 1.97670 0.00000 0.00000 -0.00005 -0.00005 1.97665 A25 1.79048 0.00000 0.00000 0.00012 0.00012 1.79060 A26 1.67815 0.00001 0.00000 0.00050 0.00050 1.67865 A27 1.77166 -0.00001 0.00000 -0.00019 -0.00019 1.77147 A28 2.07215 0.00000 0.00000 -0.00025 -0.00025 2.07190 A29 2.07514 0.00000 0.00000 0.00005 0.00005 2.07519 A30 1.97670 0.00000 0.00000 -0.00005 -0.00005 1.97665 D1 -2.86474 -0.00001 0.00000 -0.00048 -0.00048 -2.86522 D2 -0.33809 0.00000 0.00000 -0.00094 -0.00094 -0.33903 D3 1.59749 -0.00002 0.00000 -0.00106 -0.00106 1.59643 D4 0.65572 0.00001 0.00000 0.00063 0.00063 0.65634 D5 -3.10082 0.00001 0.00000 0.00016 0.00016 -3.10065 D6 -1.16524 -0.00001 0.00000 0.00004 0.00004 -1.16520 D7 2.86474 0.00001 0.00000 0.00048 0.00048 2.86522 D8 0.33809 0.00000 0.00000 0.00094 0.00094 0.33903 D9 -1.59749 0.00002 0.00000 0.00106 0.00106 -1.59643 D10 -0.65572 -0.00001 0.00000 -0.00063 -0.00063 -0.65634 D11 3.10082 -0.00001 0.00000 -0.00016 -0.00016 3.10065 D12 1.16524 0.00001 0.00000 -0.00004 -0.00004 1.16520 D13 0.93933 0.00001 0.00000 0.00035 0.00035 0.93969 D14 -1.17757 0.00001 0.00000 0.00043 0.00043 -1.17714 D15 3.09340 0.00000 0.00000 0.00038 0.00038 3.09378 D16 -1.17757 0.00001 0.00000 0.00043 0.00043 -1.17714 D17 2.98872 0.00001 0.00000 0.00050 0.00050 2.98922 D18 0.97650 0.00000 0.00000 0.00045 0.00045 0.97695 D19 3.09340 0.00000 0.00000 0.00038 0.00038 3.09378 D20 0.97650 0.00000 0.00000 0.00045 0.00045 0.97695 D21 -1.03572 0.00000 0.00000 0.00041 0.00041 -1.03531 D22 -0.93933 -0.00001 0.00000 -0.00035 -0.00035 -0.93969 D23 1.17757 -0.00001 0.00000 -0.00043 -0.00043 1.17714 D24 -3.09340 0.00000 0.00000 -0.00038 -0.00038 -3.09378 D25 1.17757 -0.00001 0.00000 -0.00043 -0.00043 1.17714 D26 -2.98872 -0.00001 0.00000 -0.00050 -0.00050 -2.98922 D27 -0.97650 0.00000 0.00000 -0.00045 -0.00045 -0.97695 D28 -3.09340 0.00000 0.00000 -0.00038 -0.00038 -3.09378 D29 -0.97650 0.00000 0.00000 -0.00045 -0.00045 -0.97695 D30 1.03572 0.00000 0.00000 -0.00041 -0.00041 1.03531 D31 -1.59749 0.00002 0.00000 0.00106 0.00106 -1.59643 D32 2.86474 0.00001 0.00000 0.00048 0.00048 2.86522 D33 0.33809 0.00000 0.00000 0.00094 0.00094 0.33903 D34 1.16524 0.00001 0.00000 -0.00004 -0.00004 1.16520 D35 -0.65572 -0.00001 0.00000 -0.00063 -0.00063 -0.65634 D36 3.10082 -0.00001 0.00000 -0.00016 -0.00016 3.10065 D37 1.59749 -0.00002 0.00000 -0.00106 -0.00106 1.59643 D38 -2.86474 -0.00001 0.00000 -0.00048 -0.00048 -2.86522 D39 -0.33809 0.00000 0.00000 -0.00094 -0.00094 -0.33903 D40 -1.16524 -0.00001 0.00000 0.00004 0.00004 -1.16520 D41 0.65572 0.00001 0.00000 0.00063 0.00063 0.65634 D42 -3.10082 0.00001 0.00000 0.00016 0.00016 -3.10065 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001430 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.314519D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0359 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0359 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4069 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.7362 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7362 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9844 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.7255 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8968 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.5868 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2568 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.1507 -DE/DX = 0.0 ! ! A9 A(5,3,14) 101.5085 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.7255 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8968 -DE/DX = 0.0 ! ! A12 A(1,6,11) 102.5868 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.2568 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.1507 -DE/DX = 0.0 ! ! A15 A(8,6,11) 101.5085 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.7362 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7362 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9844 -DE/DX = 0.0 ! ! A19 A(6,11,9) 102.5868 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.1507 -DE/DX = 0.0 ! ! A21 A(6,11,13) 101.5085 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.7255 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2568 -DE/DX = 0.0 ! ! A25 A(3,14,9) 102.5868 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.1507 -DE/DX = 0.0 ! ! A27 A(3,14,16) 101.5085 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.7255 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.2568 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.1373 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -19.3709 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.5294 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 37.5699 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.6637 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -66.7634 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.1373 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 19.3709 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.5294 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -37.5699 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.6637 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 66.7634 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 53.8198 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -67.4696 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.2386 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -67.4696 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 171.2409 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 55.9491 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.2386 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 55.9491 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -59.3426 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -53.8198 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 67.4696 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.2386 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 67.4696 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -171.2409 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -55.9491 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.2386 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -55.9491 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 59.3426 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.5294 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.1373 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 19.3709 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 66.7634 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -37.5699 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.6637 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.5294 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.1373 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -19.3709 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -66.7634 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 37.5699 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.6637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP70|Freq|RB3LYP|6-31G|C6H10|BL2011|18-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq||opt_631G_chairts_method1_bchl||0,1|C,-0.2618372541,1.4394372775, 0.|H,-1.2728305599,1.8474146376,0.|C,0.2604669781,0.9840416647,1.22440 44766|H,1.3326946742,0.8207882878,1.3069883165|H,-0.1944524129,1.32913 74625,2.1513003688|C,0.2604669781,0.9840416647,-1.2244044766|H,1.33269 46742,0.8207882878,-1.3069883165|H,-0.1944524129,1.3291374625,-2.15130 03688|C,0.2618372541,-1.4394372775,0.|H,1.2728305599,-1.8474146376,0.| C,-0.2604669781,-0.9840416647,-1.2244044766|H,-1.3326946742,-0.8207882 878,-1.3069883165|H,0.1944524129,-1.3291374625,-2.1513003688|C,-0.2604 669781,-0.9840416647,1.2244044766|H,-1.3326946742,-0.8207882878,1.3069 883165|H,0.1944524129,-1.3291374625,2.1513003688||Version=EM64W-G09Rev D.01|State=1-AG|HF=-234.5054691|RMSD=4.254e-010|RMSF=1.553e-005|ZeroPo int=0.1427882|Thermal=0.1487025|Dipole=0.,0.,0.|DipoleDeriv=0.0699156, -0.3032627,0.,-0.0343499,-0.6121604,0.,0.,0.,0.007106,-0.1144169,0.141 9748,0.,0.0531854,0.1249066,0.,0.,0.,0.0209321,0.1085654,0.0687251,0.0 594308,-0.0606838,0.1562189,0.022622,-0.0733291,0.0988479,0.0447234,-0 .1109143,-0.0157824,-0.039239,0.0350625,0.0262024,-0.001595,0.0132674, -0.020759,0.0220709,0.0245996,0.0277012,0.0398057,0.0162035,0.0612055, -0.1169174,0.037155,-0.0604521,-0.0808134,0.1085653,0.0687252,-0.05943 08,-0.0606838,0.156219,-0.0226219,0.0733291,-0.0988479,0.0447234,-0.11 09142,-0.0157825,0.039239,0.0350625,0.0262024,0.001595,-0.0132674,0.02 0759,0.0220709,0.0245996,0.0277012,-0.0398057,0.0162035,0.0612055,0.11 69174,-0.037155,0.0604521,-0.0808134,0.0699156,-0.3032626,0.,-0.034349 8,-0.6121604,0.,0.,0.,0.007106,-0.1144169,0.1419748,0.,0.0531854,0.124 9067,0.,0.,0.,0.0209321,0.1085654,0.068725,0.0594308,-0.0606838,0.1562 19,0.022622,-0.0733291,0.0988479,0.0447234,-0.1109143,-0.0157824,-0.03 9239,0.0350625,0.0262024,-0.001595,0.0132674,-0.020759,0.022071,0.0245 996,0.0277012,0.0398057,0.0162035,0.0612055,-0.1169174,0.037155,-0.060 4521,-0.0808134,0.1085654,0.0687251,-0.0594308,-0.0606838,0.156219,-0. 022622,0.0733291,-0.0988479,0.0447234,-0.1109142,-0.0157824,0.039239,0 .0350625,0.0262024,0.001595,-0.0132674,0.020759,0.0220709,0.0245996,0. 0277012,-0.0398057,0.0162035,0.0612055,0.1169174,-0.037155,0.060452,-0 .0808134|Polar=52.8650121,-5.9249016,71.1876317,0.,-0.0000001,76.88153 1|PG=C02H [SGH(C2H2),X(C4H8)]|NImag=1||0.57820810,-0.20897416,0.285358 53,0.,0.,0.67277061,-0.28633426,0.10569555,0.,0.30265236,0.09584364,-0 .07600001,0.,-0.11566645,0.07238224,0.,0.,-0.05765047,0.,0.,0.06296003 ,-0.14637979,0.05201995,-0.09028959,-0.01012320,0.01053337,-0.03040851 ,0.60584783,0.04758267,-0.07522658,0.01407980,0.00398898,-0.00007537,0 .01020843,-0.14964399,0.11948429,-0.09689570,0.07100287,-0.28298099,0. 00283856,-0.00037757,-0.00008346,0.02179935,0.03818001,0.68341198,-0.0 0928963,0.00131349,0.00484762,0.00122910,0.00122571,-0.00154239,-0.327 37612,0.05468741,-0.01996014,0.34628144,0.01580591,-0.00315028,0.01068 361,0.00307946,0.00472870,0.00285537,0.04344001,-0.03047102,-0.0051812 7,-0.05337622,0.04857070,-0.03018987,0.00541392,0.00049207,-0.00204919 ,0.00074336,-0.00400741,-0.01490262,0.00271140,-0.05796693,0.02077731, -0.00415298,0.05689168,0.00609043,-0.00484424,-0.01065386,0.00042588,- 0.00196658,0.00027822,-0.10580038,0.04607000,0.09992297,-0.01032416,0. 01052032,0.02690822,0.10676763,-0.00556295,0.00599836,0.01786029,-0.00 202295,-0.00334185,-0.00063360,0.04619404,-0.06064327,-0.08521746,0.00 108695,-0.00055234,-0.00342856,-0.04697398,0.06643179,0.01536389,-0.01 288237,-0.01938228,-0.00016353,0.00039047,0.00127297,0.09945590,-0.072 77738,-0.25559257,-0.00341319,0.00143957,0.00316483,-0.10821015,0.0806 0414,0.27379694,-0.14637979,0.05201995,0.09028959,-0.01012319,0.010533 37,0.03040851,0.01249563,-0.00765689,-0.00822027,0.00092702,-0.0007505 7,-0.00058868,0.00056427,0.00346423,-0.00348287,0.60584783,0.04758267, -0.07522658,-0.01407980,0.00398899,-0.00007537,-0.01020843,-0.00765689 ,0.05080341,-0.02005862,-0.00199654,-0.00746032,0.00053696,0.00055053, 0.00066999,0.00306365,-0.14964399,0.11948429,0.09689570,-0.07100287,-0 .28298099,-0.00283856,0.00037757,-0.00008346,0.00822027,0.02005862,-0. 05615269,-0.00018735,-0.00424111,0.00150513,-0.00283317,0.00055992,-0. 00331846,-0.02179935,-0.03818001,0.68341198,-0.00928963,0.00131349,-0. 00484762,0.00122909,0.00122571,0.00154239,0.00092702,-0.00199654,0.000 18735,0.00005465,-0.00066545,0.00084816,0.00048275,0.00051971,-0.00000 280,-0.32737612,0.05468741,0.01996014,0.34628144,0.01580591,-0.0031502 8,-0.01068361,0.00307946,0.00472870,-0.00285537,-0.00075057,-0.0074603 2,0.00424111,-0.00066545,0.00144700,-0.00002763,0.00005917,-0.00009941 ,-0.00002544,0.04344001,-0.03047102,0.00518127,-0.05337622,0.04857070, 0.03018987,-0.00541392,0.00049207,0.00204920,-0.00074336,-0.00400741,0 .00058868,-0.00053696,0.00150513,-0.00084816,0.00002763,-0.00037159,-0 .00056786,-0.00028903,0.00023242,0.01490262,-0.00271140,-0.05796693,-0 .02077731,0.00415298,0.05689168,0.00609043,-0.00484424,0.01065386,0.00 042588,-0.00196658,-0.00027822,0.00056427,0.00055053,0.00283317,0.0004 8275,0.00005917,0.00056786,0.00065627,0.00029063,0.00065612,-0.1058003 8,0.04607000,-0.09992297,-0.01032416,0.01052032,-0.02690822,0.10676763 ,-0.00556295,0.00599836,-0.01786029,-0.00202295,-0.00334185,0.00063360 ,0.00346423,0.00066999,-0.00055992,0.00051971,-0.00009941,0.00028903,0 .00029063,0.00030029,-0.00047607,0.04619404,-0.06064327,0.08521746,0.0 0108695,-0.00055234,0.00342856,-0.04697398,0.06643179,-0.01536389,0.01 288237,-0.01938228,0.00016353,-0.00039047,0.00127297,0.00348287,-0.003 06365,-0.00331846,0.00000280,0.00002544,0.00023242,-0.00065612,0.00047 607,-0.00122849,-0.09945590,0.07277738,-0.25559257,0.00341319,-0.00143 957,0.00316483,0.10821015,-0.08060414,0.27379694,0.00467024,0.00010029 ,0.,0.00044371,0.00050581,0.,0.00065679,0.00282999,-0.00577369,0.00109 319,-0.00250846,-0.00149403,-0.00066488,-0.00188495,-0.00049288,0.0006 5679,0.00282999,0.00577369,0.00109319,-0.00250846,0.00149403,-0.000664 89,-0.00188495,0.00049288,0.57820810,0.00010029,-0.01299723,0.,-0.0002 9039,0.00048093,0.,0.00299511,-0.02559133,-0.00235358,0.00082272,0.000 93730,-0.00131048,-0.00057267,-0.00138858,-0.00028511,0.00299511,-0.02 559134,0.00235358,0.00082272,0.00093730,0.00131048,-0.00057267,-0.0013 8858,0.00028511,-0.20897416,0.28535853,0.,0.,-0.06379182,0.,0.,-0.0005 8861,0.00184854,-0.07608763,0.02623189,0.00244680,0.00767824,0.0004012 3,0.00179716,0.00229562,-0.00013177,-0.00184854,0.07608763,0.02623189, -0.00244680,-0.00767824,0.00040123,-0.00179716,-0.00229562,-0.00013177 ,0.,0.,0.67277061,0.00044371,-0.00029039,0.,-0.00002986,-0.00019366,0. ,-0.00023560,-0.00026456,0.00007686,0.00014611,0.00037593,0.00015233,0 .00019173,0.00007062,0.00000307,-0.00023560,-0.00026456,-0.00007686,0. 00014611,0.00037593,-0.00015233,0.00019173,0.00007062,-0.00000307,-0.2 8633426,0.10569555,0.,0.30265236,0.00050581,0.00048093,0.,-0.00019366, -0.00038463,0.,0.00056638,0.00046697,0.00007933,-0.00054243,-0.0000477 4,0.00014653,-0.00006112,0.00003001,0.00001914,0.00056638,0.00046697,- 0.00007933,-0.00054243,-0.00004774,-0.00014653,-0.00006112,0.00003001, -0.00001914,0.09584364,-0.07600001,0.,-0.11566645,0.07238224,0.,0.,-0. 00058861,0.,0.,-0.00006285,0.00002747,-0.00034754,0.00038526,-0.000154 56,-0.00017496,0.00007428,-0.00004415,0.00021809,0.00002931,-0.0000274 7,0.00034754,0.00038526,0.00015456,0.00017496,0.00007428,0.00004415,-0 .00021809,0.00002931,0.,0.,-0.05765047,0.,0.,0.06296003,0.00065679,0.0 0299511,0.00184854,-0.00023560,0.00056638,0.00002747,0.00005642,0.0042 1429,-0.00025155,0.00019674,0.00005651,0.00002467,-0.00000019,0.000124 65,0.00010810,-0.02831070,0.00584726,0.00061814,-0.00393241,-0.0156816 4,0.00022327,0.00141370,0.00427729,-0.00054499,-0.14637979,0.05201995, -0.09028959,-0.01012319,0.01053337,-0.03040851,0.60584783,0.00282999,- 0.02559134,-0.07608763,-0.00026456,0.00046697,-0.00034754,0.00421429,- 0.04754431,0.02738408,0.00163704,0.00457472,0.00008620,0.00182975,0.00 211541,0.00029973,0.00584726,0.09606588,0.03921629,-0.00403464,-0.0165 4594,0.00161619,-0.00564132,-0.01062254,-0.00102759,0.04758267,-0.0752 2658,0.01407980,0.00398899,-0.00007537,0.01020843,-0.14964399,0.119484 29,-0.00577369,-0.00235358,0.02623189,0.00007686,0.00007933,0.00038526 ,-0.00025155,0.02738408,-0.01627660,-0.00110527,-0.00319861,0.00003856 ,-0.00101116,-0.00140809,0.00057874,-0.00061814,-0.03921629,-0.0398239 5,0.00155789,0.00581818,-0.00041615,0.00461977,0.01086584,0.00046023,- 0.09689570,0.07100287,-0.28298099,0.00283856,-0.00037757,-0.00008346,0 .02179935,0.03818001,0.68341198,0.00109319,0.00082272,0.00244680,0.000 14611,-0.00054243,-0.00015456,0.00019674,0.00163704,-0.00110527,-0.000 03546,-0.00012748,0.00007116,-0.00009371,-0.00010960,0.00003665,-0.003 93241,-0.00403464,-0.00155789,0.00035376,-0.00037229,0.00018455,0.0002 8674,-0.00006838,0.00040206,-0.00928963,0.00131349,0.00484762,0.001229 09,0.00122571,-0.00154239,-0.32737612,0.05468741,-0.01996014,0.3462814 4,-0.00250846,0.00093730,0.00767824,0.00037593,-0.00004774,-0.00017496 ,0.00005651,0.00457472,-0.00319861,-0.00012748,-0.00061679,0.00001576, -0.00024012,-0.00030298,-0.00001003,-0.01568164,-0.01654594,-0.0058181 8,-0.00037229,-0.00214603,-0.00012823,0.00038493,0.00113441,0.00017976 ,0.01580591,-0.00315028,0.01068361,0.00307946,0.00472870,0.00285537,0. 04344001,-0.03047102,-0.00518127,-0.05337622,0.04857070,-0.00149403,-0 .00131048,0.00040123,0.00015233,0.00014653,0.00007428,0.00002467,0.000 08620,0.00003856,0.00007116,0.00001576,0.00002362,-0.00000567,0.000014 10,-0.00003814,-0.00022327,-0.00161619,-0.00041615,-0.00018455,0.00012 823,0.00002302,0.00028817,0.00045036,-0.00004661,-0.03018987,0.0054139 2,0.00049207,-0.00204920,0.00074336,-0.00400741,-0.01490262,0.00271140 ,-0.05796693,0.02077731,-0.00415298,0.05689168,-0.00066489,-0.00057267 ,0.00179716,0.00019173,-0.00006112,-0.00004415,-0.00000019,0.00182975, -0.00101116,-0.00009371,-0.00024012,-0.00000567,-0.00003456,-0.0000529 4,-0.00000886,0.00141370,-0.00564132,-0.00461977,0.00028674,0.00038493 ,-0.00028817,0.00003849,0.00064764,-0.00000762,0.00609043,-0.00484424, -0.01065386,0.00042588,-0.00196658,0.00027822,-0.10580038,0.04607000,0 .09992297,-0.01032416,0.01052032,0.02690822,0.10676763,-0.00188495,-0. 00138858,0.00229562,0.00007062,0.00003001,0.00021809,0.00012465,0.0021 1541,-0.00140809,-0.00010960,-0.00030298,0.00001410,-0.00005294,-0.000 19674,0.00002829,0.00427729,-0.01062254,-0.01086584,-0.00006838,0.0011 3441,-0.00045036,0.00064764,0.00046745,0.00023642,-0.00556295,0.005998 36,0.01786029,-0.00202295,-0.00334185,-0.00063360,0.04619404,-0.060643 27,-0.08521746,0.00108695,-0.00055234,-0.00342856,-0.04697398,0.066431 79,-0.00049288,-0.00028511,-0.00013177,0.00000307,0.00001914,0.0000293 1,0.00010810,0.00029973,0.00057874,0.00003665,-0.00001003,-0.00003814, -0.00000886,0.00002829,-0.00001506,0.00054499,0.00102759,0.00046023,-0 .00040206,-0.00017976,-0.00004661,0.00000762,-0.00023642,0.00021793,0. 01536389,-0.01288237,-0.01938228,-0.00016353,0.00039047,0.00127297,0.0 9945590,-0.07277738,-0.25559257,-0.00341319,0.00143957,0.00316483,-0.1 0821015,0.08060414,0.27379694,0.00065679,0.00299511,-0.00184854,-0.000 23560,0.00056638,-0.00002747,-0.02831070,0.00584726,-0.00061814,-0.003 93241,-0.01568164,-0.00022327,0.00141370,0.00427729,0.00054499,0.00005 642,0.00421429,0.00025155,0.00019674,0.00005651,-0.00002467,-0.0000001 9,0.00012465,-0.00010810,-0.14637979,0.05201995,0.09028959,-0.01012320 ,0.01053337,0.03040851,0.01249563,-0.00765689,-0.00822027,0.00092702,- 0.00075057,-0.00058868,0.00056427,0.00346423,-0.00348287,0.60584783,0. 00282999,-0.02559133,0.07608763,-0.00026456,0.00046697,0.00034754,0.00 584726,0.09606588,-0.03921629,-0.00403464,-0.01654594,-0.00161619,-0.0 0564132,-0.01062254,0.00102759,0.00421429,-0.04754431,-0.02738408,0.00 163704,0.00457472,-0.00008620,0.00182975,0.00211541,-0.00029973,0.0475 8267,-0.07522658,-0.01407980,0.00398898,-0.00007537,-0.01020843,-0.007 65689,0.05080341,-0.02005862,-0.00199654,-0.00746032,0.00053696,0.0005 5053,0.00066999,0.00306365,-0.14964399,0.11948429,0.00577369,0.0023535 8,0.02623189,-0.00007686,-0.00007933,0.00038526,0.00061814,0.03921629, -0.03982395,-0.00155789,-0.00581818,-0.00041615,-0.00461977,-0.0108658 4,0.00046023,0.00025155,-0.02738408,-0.01627660,0.00110527,0.00319861, 0.00003856,0.00101116,0.00140809,0.00057874,0.09689570,-0.07100287,-0. 28298099,-0.00283856,0.00037757,-0.00008346,0.00822027,0.02005862,-0.0 5615269,-0.00018735,-0.00424111,0.00150513,-0.00283317,0.00055992,-0.0 0331846,-0.02179935,-0.03818001,0.68341198,0.00109319,0.00082272,-0.00 244680,0.00014611,-0.00054243,0.00015456,-0.00393241,-0.00403464,0.001 55789,0.00035376,-0.00037229,-0.00018455,0.00028674,-0.00006838,-0.000 40206,0.00019674,0.00163704,0.00110527,-0.00003546,-0.00012748,-0.0000 7116,-0.00009371,-0.00010960,-0.00003665,-0.00928963,0.00131349,-0.004 84762,0.00122910,0.00122571,0.00154239,0.00092702,-0.00199654,0.000187 35,0.00005465,-0.00066545,0.00084816,0.00048275,0.00051971,-0.00000280 ,-0.32737612,0.05468741,0.01996014,0.34628144,-0.00250846,0.00093730,- 0.00767824,0.00037593,-0.00004774,0.00017496,-0.01568164,-0.01654594,0 .00581818,-0.00037229,-0.00214603,0.00012823,0.00038493,0.00113441,-0. 00017976,0.00005651,0.00457472,0.00319861,-0.00012748,-0.00061679,-0.0 0001576,-0.00024012,-0.00030298,0.00001003,0.01580591,-0.00315028,-0.0 1068361,0.00307946,0.00472870,-0.00285537,-0.00075057,-0.00746032,0.00 424111,-0.00066545,0.00144700,-0.00002763,0.00005917,-0.00009941,-0.00 002544,0.04344001,-0.03047102,0.00518127,-0.05337622,0.04857070,0.0014 9403,0.00131048,0.00040123,-0.00015233,-0.00014653,0.00007428,0.000223 27,0.00161619,-0.00041615,0.00018455,-0.00012823,0.00002302,-0.0002881 7,-0.00045036,-0.00004661,-0.00002467,-0.00008620,0.00003856,-0.000071 16,-0.00001576,0.00002362,0.00000567,-0.00001410,-0.00003814,0.0301898 7,-0.00541392,0.00049207,0.00204919,-0.00074336,-0.00400741,0.00058868 ,-0.00053696,0.00150513,-0.00084816,0.00002763,-0.00037159,-0.00056786 ,-0.00028903,0.00023242,0.01490262,-0.00271140,-0.05796693,-0.02077731 ,0.00415298,0.05689168,-0.00066488,-0.00057267,-0.00179716,0.00019173, -0.00006112,0.00004415,0.00141370,-0.00564132,0.00461977,0.00028674,0. 00038493,0.00028817,0.00003849,0.00064764,0.00000762,-0.00000019,0.001 82975,0.00101116,-0.00009371,-0.00024012,0.00000567,-0.00003456,-0.000 05294,0.00000886,0.00609043,-0.00484424,0.01065386,0.00042588,-0.00196 658,-0.00027822,0.00056427,0.00055053,0.00283317,0.00048275,0.00005917 ,0.00056786,0.00065627,0.00029063,0.00065612,-0.10580038,0.04607000,-0 .09992297,-0.01032416,0.01052032,-0.02690822,0.10676763,-0.00188495,-0 .00138858,-0.00229562,0.00007062,0.00003001,-0.00021809,0.00427729,-0. 01062254,0.01086584,-0.00006838,0.00113441,0.00045036,0.00064764,0.000 46745,-0.00023642,0.00012465,0.00211541,0.00140809,-0.00010960,-0.0003 0298,-0.00001410,-0.00005294,-0.00019674,-0.00002829,-0.00556295,0.005 99836,-0.01786029,-0.00202295,-0.00334185,0.00063360,0.00346423,0.0006 6999,-0.00055992,0.00051971,-0.00009941,0.00028903,0.00029063,0.000300 29,-0.00047607,0.04619404,-0.06064327,0.08521746,0.00108695,-0.0005523 4,0.00342856,-0.04697398,0.06643179,0.00049288,0.00028511,-0.00013177, -0.00000307,-0.00001914,0.00002931,-0.00054499,-0.00102759,0.00046023, 0.00040206,0.00017976,-0.00004661,-0.00000762,0.00023642,0.00021793,-0 .00010810,-0.00029973,0.00057874,-0.00003665,0.00001003,-0.00003814,0. 00000886,-0.00002829,-0.00001506,-0.01536389,0.01288237,-0.01938228,0. 00016353,-0.00039047,0.00127297,0.00348287,-0.00306365,-0.00331846,0.0 0000280,0.00002544,0.00023242,-0.00065612,0.00047607,-0.00122849,-0.09 945590,0.07277738,-0.25559257,0.00341319,-0.00143957,0.00316483,0.1082 1015,-0.08060414,0.27379694||-0.00001727,-0.00004368,0.,0.00000915,0.0 0001740,0.,-0.00001425,0.00002868,0.00000363,-0.00001687,-0.00000022,0 .00000983,-0.00000348,0.00001277,-0.00000165,-0.00001425,0.00002868,-0 .00000363,-0.00001687,-0.00000022,-0.00000983,-0.00000348,0.00001277,0 .00000165,0.00001727,0.00004368,0.,-0.00000915,-0.00001740,0.,0.000014 25,-0.00002868,-0.00000363,0.00001687,0.00000022,-0.00000983,0.0000034 8,-0.00001277,0.00000165,0.00001425,-0.00002868,0.00000363,0.00001687, 0.00000022,0.00000983,0.00000348,-0.00001277,-0.00000165|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 13:19:50 2014.