Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3648. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfc ycloopt1.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.6563 1.33227 C 0. -0.6563 1.33227 H 0. 1.18394 2.26972 H 0. -1.18394 2.26972 C 0. -1.52817 0.10623 H 0.86726 -2.18061 0.15596 H -0.86726 -2.18061 0.15596 C 0. -0.78383 -1.26147 H -0.86525 -1.11427 -1.82191 H 0.86525 -1.11427 -1.82191 C 0. 0.78383 -1.26147 H -0.86525 1.11427 -1.82191 H 0.86525 1.11427 -1.82191 C 0. 1.52817 0.10623 H -0.86726 2.18061 0.15596 H 0.86726 2.18061 0.15596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3126 estimate D2E/DX2 ! ! R2 R(1,3) 1.0757 estimate D2E/DX2 ! ! R3 R(1,14) 1.5044 estimate D2E/DX2 ! ! R4 R(2,4) 1.0757 estimate D2E/DX2 ! ! R5 R(2,5) 1.5044 estimate D2E/DX2 ! ! R6 R(5,6) 1.0864 estimate D2E/DX2 ! ! R7 R(5,7) 1.0864 estimate D2E/DX2 ! ! R8 R(5,8) 1.5571 estimate D2E/DX2 ! ! R9 R(8,9) 1.0826 estimate D2E/DX2 ! ! R10 R(8,10) 1.0826 estimate D2E/DX2 ! ! R11 R(8,11) 1.5677 estimate D2E/DX2 ! ! R12 R(11,12) 1.0826 estimate D2E/DX2 ! ! R13 R(11,13) 1.0826 estimate D2E/DX2 ! ! R14 R(11,14) 1.5571 estimate D2E/DX2 ! ! R15 R(14,15) 1.0864 estimate D2E/DX2 ! ! R16 R(14,16) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3727 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.4177 estimate D2E/DX2 ! ! A3 A(3,1,14) 115.2096 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.3727 estimate D2E/DX2 ! ! A5 A(1,2,5) 125.4177 estimate D2E/DX2 ! ! A6 A(4,2,5) 115.2096 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.1035 estimate D2E/DX2 ! ! A8 A(2,5,7) 108.1035 estimate D2E/DX2 ! ! A9 A(2,5,8) 116.0259 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.932 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.1038 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.1038 estimate D2E/DX2 ! ! A13 A(5,8,9) 107.9875 estimate D2E/DX2 ! ! A14 A(5,8,10) 107.9875 estimate D2E/DX2 ! ! A15 A(5,8,11) 118.5564 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.1187 estimate D2E/DX2 ! ! A17 A(9,8,11) 107.7726 estimate D2E/DX2 ! ! A18 A(10,8,11) 107.7726 estimate D2E/DX2 ! ! A19 A(8,11,12) 107.7726 estimate D2E/DX2 ! ! A20 A(8,11,13) 107.7726 estimate D2E/DX2 ! ! A21 A(8,11,14) 118.5564 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.1187 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.9875 estimate D2E/DX2 ! ! A24 A(13,11,14) 107.9875 estimate D2E/DX2 ! ! A25 A(1,14,11) 116.0259 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.1035 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.1035 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.1038 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.1038 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.932 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 122.8753 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -122.8753 estimate D2E/DX2 ! ! D8 D(3,1,14,11) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -57.1247 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 57.1247 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 122.8753 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -122.8753 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 0.0 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -57.1247 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 57.1247 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 180.0 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -122.8249 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 122.8249 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 0.0 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 114.826 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 0.4759 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -122.349 estimate D2E/DX2 ! ! D23 D(7,5,8,9) -0.4759 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -114.826 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 122.349 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -122.9322 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 122.9322 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 0.0 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -114.1356 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 122.9322 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 114.1356 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 0.0 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -122.9322 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -122.349 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 122.349 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 122.8249 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.4759 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -114.826 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -122.8249 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 114.826 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -0.4759 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312600 0.000000 3 H 1.075743 2.065260 0.000000 4 H 2.065260 1.075743 2.367878 0.000000 5 C 2.505007 1.504432 3.469324 2.190703 0.000000 6 H 3.191224 2.111722 4.066980 2.492686 1.086417 7 H 3.191224 2.111722 4.066980 2.492686 1.086417 8 C 2.966716 2.596865 4.042446 3.553782 1.557126 9 H 3.719191 3.302607 4.771985 4.182696 2.153531 10 H 3.719191 3.302607 4.771985 4.182696 2.153531 11 C 2.596865 2.966716 3.553782 4.042446 2.686244 12 H 3.302607 3.719191 4.182696 4.771985 3.383613 13 H 3.302607 3.719191 4.182696 4.771985 3.383613 14 C 1.504432 2.505007 2.190703 3.469324 3.056336 15 H 2.111722 3.191224 2.492686 4.066980 3.809156 16 H 2.111722 3.191224 2.492686 4.066980 3.809156 6 7 8 9 10 6 H 0.000000 7 H 1.734526 0.000000 8 C 2.170773 2.170773 0.000000 9 H 2.837368 2.247013 1.082563 0.000000 10 H 2.247013 2.837368 1.082563 1.730496 0.000000 11 C 3.398401 3.398401 1.567650 2.159977 2.159977 12 H 4.215422 3.842941 2.159977 2.228532 2.821519 13 H 3.842941 4.215422 2.159977 2.821519 2.228532 14 C 3.809156 3.809156 2.686244 3.383613 3.383613 15 H 4.693491 4.361224 3.398401 3.842941 4.215422 16 H 4.361224 4.693491 3.398401 4.215422 3.842941 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.082563 1.730496 0.000000 14 C 1.557126 2.153531 2.153531 0.000000 15 H 2.170773 2.247013 2.837368 1.086417 0.000000 16 H 2.170773 2.837368 2.247013 1.086417 1.734526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562625 4.4261734 2.3726829 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6176939657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.07D-03 NBF= 27 10 10 27 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 10 27 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4906546. 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(RHF) = -231.710588727 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16150 -11.16138 -11.16031 -11.15993 -11.15817 Alpha occ. eigenvalues -- -11.15814 -1.10712 -1.00683 -1.00311 -0.85678 Alpha occ. eigenvalues -- -0.82096 -0.67075 -0.66344 -0.64274 -0.58409 Alpha occ. eigenvalues -- -0.57112 -0.53008 -0.52846 -0.51211 -0.44886 Alpha occ. eigenvalues -- -0.44787 -0.42957 -0.33944 Alpha virt. eigenvalues -- 0.20894 0.24995 0.26891 0.30381 0.31145 Alpha virt. eigenvalues -- 0.34581 0.34619 0.35081 0.39863 0.40251 Alpha virt. eigenvalues -- 0.40461 0.43590 0.44687 0.47295 0.48181 Alpha virt. eigenvalues -- 0.65433 0.75044 0.88683 0.90828 0.95275 Alpha virt. eigenvalues -- 1.02621 1.03605 1.04129 1.05012 1.07967 Alpha virt. eigenvalues -- 1.09437 1.12937 1.16895 1.18869 1.19087 Alpha virt. eigenvalues -- 1.22234 1.22388 1.32347 1.33282 1.34376 Alpha virt. eigenvalues -- 1.35061 1.36313 1.36757 1.39811 1.41777 Alpha virt. eigenvalues -- 1.44105 1.44495 1.45382 1.69040 1.72311 Alpha virt. eigenvalues -- 1.72980 1.98089 2.05844 2.29083 2.41672 Alpha virt. eigenvalues -- 3.01372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247817 0.562633 0.405732 -0.044593 -0.077505 0.001166 2 C 0.562633 5.247817 -0.044593 0.405732 0.269729 -0.051915 3 H 0.405732 -0.044593 0.462839 -0.002713 0.002556 -0.000051 4 H -0.044593 0.405732 -0.002713 0.462839 -0.039869 -0.000794 5 C -0.077505 0.269729 0.002556 -0.039869 5.430633 0.390025 6 H 0.001166 -0.051915 -0.000051 -0.000794 0.390025 0.513816 7 H 0.001166 -0.051915 -0.000051 -0.000794 0.390025 -0.030642 8 C -0.001664 -0.060212 0.000019 0.002066 0.236277 -0.041387 9 H -0.000186 0.002680 0.000000 -0.000036 -0.044892 0.002036 10 H -0.000186 0.002680 0.000000 -0.000036 -0.044892 -0.004986 11 C -0.060212 -0.001664 0.002066 0.000019 -0.044853 0.002109 12 H 0.002680 -0.000186 -0.000036 0.000000 0.002389 -0.000038 13 H 0.002680 -0.000186 -0.000036 0.000000 0.002389 -0.000046 14 C 0.269729 -0.077505 -0.039869 0.002556 -0.007219 0.000097 15 H -0.051915 0.001166 -0.000794 -0.000051 0.000097 -0.000011 16 H -0.051915 0.001166 -0.000794 -0.000051 0.000097 0.000027 7 8 9 10 11 12 1 C 0.001166 -0.001664 -0.000186 -0.000186 -0.060212 0.002680 2 C -0.051915 -0.060212 0.002680 0.002680 -0.001664 -0.000186 3 H -0.000051 0.000019 0.000000 0.000000 0.002066 -0.000036 4 H -0.000794 0.002066 -0.000036 -0.000036 0.000019 0.000000 5 C 0.390025 0.236277 -0.044892 -0.044892 -0.044853 0.002389 6 H -0.030642 -0.041387 0.002036 -0.004986 0.002109 -0.000038 7 H 0.513816 -0.041387 -0.004986 0.002036 0.002109 -0.000046 8 C -0.041387 5.428256 0.393764 0.393764 0.236741 -0.044569 9 H -0.004986 0.393764 0.511213 -0.028964 -0.044569 -0.005717 10 H 0.002036 0.393764 -0.028964 0.511213 -0.044569 0.002369 11 C 0.002109 0.236741 -0.044569 -0.044569 5.428256 0.393764 12 H -0.000046 -0.044569 -0.005717 0.002369 0.393764 0.511213 13 H -0.000038 -0.044569 0.002369 -0.005717 0.393764 -0.028964 14 C 0.000097 -0.044853 0.002389 0.002389 0.236277 -0.044892 15 H 0.000027 0.002109 -0.000046 -0.000038 -0.041387 -0.004986 16 H -0.000011 0.002109 -0.000038 -0.000046 -0.041387 0.002036 13 14 15 16 1 C 0.002680 0.269729 -0.051915 -0.051915 2 C -0.000186 -0.077505 0.001166 0.001166 3 H -0.000036 -0.039869 -0.000794 -0.000794 4 H 0.000000 0.002556 -0.000051 -0.000051 5 C 0.002389 -0.007219 0.000097 0.000097 6 H -0.000046 0.000097 -0.000011 0.000027 7 H -0.000038 0.000097 0.000027 -0.000011 8 C -0.044569 -0.044853 0.002109 0.002109 9 H 0.002369 0.002389 -0.000046 -0.000038 10 H -0.005717 0.002389 -0.000038 -0.000046 11 C 0.393764 0.236277 -0.041387 -0.041387 12 H -0.028964 -0.044892 -0.004986 0.002036 13 H 0.511213 -0.044892 0.002036 -0.004986 14 C -0.044892 5.430633 0.390025 0.390025 15 H 0.002036 0.390025 0.513816 -0.030642 16 H -0.004986 0.390025 -0.030642 0.513816 Mulliken charges: 1 1 C -0.205426 2 C -0.205426 3 H 0.215723 4 H 0.215723 5 C -0.464986 6 H 0.220593 7 H 0.220593 8 C -0.416463 9 H 0.214983 10 H 0.214983 11 C -0.416463 12 H 0.214983 13 H 0.214983 14 C -0.464986 15 H 0.220593 16 H 0.220593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010297 2 C 0.010297 5 C -0.023800 8 C 0.013504 11 C 0.013504 14 C -0.023800 Electronic spatial extent (au): = 576.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2779 Tot= 0.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0207 YY= -37.1490 ZZ= -38.1490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5811 YY= 1.2905 ZZ= 0.2906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3583 XYY= 0.0000 XXY= 0.0000 XXZ= -4.0741 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.9517 YYYY= -370.3391 ZZZZ= -345.8967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.7900 XXZZ= -72.0135 YYZZ= -117.3314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.336176939657D+02 E-N=-1.005765834134D+03 KE= 2.313547824724D+02 Symmetry A1 KE= 1.131684938427D+02 Symmetry A2 KE= 4.051585509862D+00 Symmetry B1 KE= 5.761640454659D+00 Symmetry B2 KE= 1.083730626651D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000015031 -0.000062347 2 6 0.000000000 -0.000015031 -0.000062347 3 1 0.000000000 -0.000009030 0.000001553 4 1 0.000000000 0.000009030 0.000001553 5 6 0.000000000 0.000049508 0.000036704 6 1 0.000016442 -0.000004286 -0.000037923 7 1 -0.000016442 -0.000004286 -0.000037923 8 6 0.000000000 -0.000061404 0.000039695 9 1 -0.000047100 -0.000007397 0.000030120 10 1 0.000047100 -0.000007397 0.000030120 11 6 0.000000000 0.000061404 0.000039695 12 1 -0.000047100 0.000007397 0.000030120 13 1 0.000047100 0.000007397 0.000030120 14 6 0.000000000 -0.000049508 0.000036704 15 1 -0.000016442 0.000004286 -0.000037923 16 1 0.000016442 0.000004286 -0.000037923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062347 RMS 0.000031062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107756 RMS 0.000024552 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00415 0.01284 0.01404 0.01929 Eigenvalues --- 0.02504 0.02748 0.03167 0.03691 0.04668 Eigenvalues --- 0.04915 0.05461 0.05572 0.08734 0.09256 Eigenvalues --- 0.09256 0.09950 0.09954 0.10680 0.12382 Eigenvalues --- 0.12930 0.16000 0.16000 0.21994 0.21998 Eigenvalues --- 0.22016 0.25925 0.26589 0.26952 0.31294 Eigenvalues --- 0.31573 0.35230 0.35230 0.35230 0.35230 Eigenvalues --- 0.35686 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.36514 0.61706 RFO step: Lambda=-3.45071811D-07 EMin= 2.44060531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025318 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.46D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48045 0.00001 0.00000 0.00000 0.00000 2.48046 R2 2.03286 0.00000 0.00000 -0.00001 -0.00001 2.03285 R3 2.84296 -0.00005 0.00000 -0.00016 -0.00016 2.84280 R4 2.03286 0.00000 0.00000 -0.00001 -0.00001 2.03285 R5 2.84296 -0.00005 0.00000 -0.00016 -0.00016 2.84280 R6 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R7 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R8 2.94254 -0.00011 0.00000 -0.00039 -0.00039 2.94215 R9 2.04575 0.00002 0.00000 0.00007 0.00007 2.04582 R10 2.04575 0.00002 0.00000 0.00007 0.00007 2.04582 R11 2.96243 0.00003 0.00000 0.00015 0.00015 2.96258 R12 2.04575 0.00002 0.00000 0.00007 0.00007 2.04582 R13 2.04575 0.00002 0.00000 0.00007 0.00007 2.04582 R14 2.94254 -0.00011 0.00000 -0.00039 -0.00039 2.94215 R15 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R16 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 A1 2.08345 -0.00002 0.00000 -0.00008 -0.00008 2.08336 A2 2.18895 0.00001 0.00000 0.00006 0.00006 2.18901 A3 2.01079 0.00000 0.00000 0.00003 0.00003 2.01081 A4 2.08345 -0.00002 0.00000 -0.00008 -0.00008 2.08336 A5 2.18895 0.00001 0.00000 0.00006 0.00006 2.18901 A6 2.01079 0.00000 0.00000 0.00003 0.00003 2.01081 A7 1.88676 0.00003 0.00000 0.00028 0.00028 1.88704 A8 1.88676 0.00003 0.00000 0.00028 0.00028 1.88704 A9 2.02503 -0.00003 0.00000 -0.00012 -0.00012 2.02492 A10 1.84886 0.00001 0.00000 0.00010 0.00010 1.84896 A11 1.90422 -0.00002 0.00000 -0.00026 -0.00026 1.90396 A12 1.90422 -0.00002 0.00000 -0.00026 -0.00026 1.90396 A13 1.88474 -0.00002 0.00000 -0.00027 -0.00027 1.88447 A14 1.88474 -0.00002 0.00000 -0.00027 -0.00027 1.88447 A15 2.06920 0.00002 0.00000 0.00006 0.00006 2.06926 A16 1.85212 0.00003 0.00000 0.00047 0.00047 1.85259 A17 1.88099 0.00000 0.00000 0.00004 0.00004 1.88102 A18 1.88099 0.00000 0.00000 0.00004 0.00004 1.88102 A19 1.88099 0.00000 0.00000 0.00004 0.00004 1.88102 A20 1.88099 0.00000 0.00000 0.00004 0.00004 1.88102 A21 2.06920 0.00002 0.00000 0.00006 0.00006 2.06926 A22 1.85212 0.00003 0.00000 0.00047 0.00047 1.85259 A23 1.88474 -0.00002 0.00000 -0.00027 -0.00027 1.88447 A24 1.88474 -0.00002 0.00000 -0.00027 -0.00027 1.88447 A25 2.02503 -0.00003 0.00000 -0.00012 -0.00012 2.02492 A26 1.88676 0.00003 0.00000 0.00028 0.00028 1.88704 A27 1.88676 0.00003 0.00000 0.00028 0.00028 1.88704 A28 1.90422 -0.00002 0.00000 -0.00026 -0.00026 1.90396 A29 1.90422 -0.00002 0.00000 -0.00026 -0.00026 1.90396 A30 1.84886 0.00001 0.00000 0.00010 0.00010 1.84896 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14458 -0.00002 0.00000 -0.00020 -0.00020 2.14438 D7 -2.14458 0.00002 0.00000 0.00020 0.00020 -2.14438 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.99701 -0.00002 0.00000 -0.00020 -0.00020 -0.99721 D10 0.99701 0.00002 0.00000 0.00020 0.00020 0.99721 D11 2.14458 -0.00002 0.00000 -0.00020 -0.00020 2.14438 D12 -2.14458 0.00002 0.00000 0.00020 0.00020 -2.14438 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.99701 -0.00002 0.00000 -0.00020 -0.00020 -0.99721 D15 0.99701 0.00002 0.00000 0.00020 0.00020 0.99721 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.14370 0.00000 0.00000 0.00014 0.00014 -2.14356 D18 2.14370 0.00000 0.00000 -0.00014 -0.00014 2.14356 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00409 0.00000 0.00000 0.00006 0.00006 2.00415 D21 0.00831 -0.00001 0.00000 -0.00022 -0.00022 0.00809 D22 -2.13539 -0.00001 0.00000 -0.00008 -0.00008 -2.13547 D23 -0.00831 0.00001 0.00000 0.00022 0.00022 -0.00809 D24 -2.00409 0.00000 0.00000 -0.00006 -0.00006 -2.00415 D25 2.13539 0.00001 0.00000 0.00008 0.00008 2.13547 D26 -2.14557 0.00002 0.00000 0.00029 0.00029 -2.14528 D27 2.14557 -0.00002 0.00000 -0.00029 -0.00029 2.14528 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99204 -0.00003 0.00000 -0.00058 -0.00058 -1.99262 D31 2.14557 -0.00002 0.00000 -0.00029 -0.00029 2.14528 D32 1.99204 0.00003 0.00000 0.00058 0.00058 1.99262 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.14557 0.00002 0.00000 0.00029 0.00029 -2.14528 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.13539 -0.00001 0.00000 -0.00008 -0.00008 -2.13547 D37 2.13539 0.00001 0.00000 0.00008 0.00008 2.13547 D38 2.14370 0.00000 0.00000 -0.00014 -0.00014 2.14356 D39 0.00831 -0.00001 0.00000 -0.00022 -0.00022 0.00809 D40 -2.00409 0.00000 0.00000 -0.00006 -0.00006 -2.00415 D41 -2.14370 0.00000 0.00000 0.00014 0.00014 -2.14356 D42 2.00409 0.00000 0.00000 0.00006 0.00006 2.00415 D43 -0.00831 0.00001 0.00000 0.00022 0.00022 -0.00809 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.725485D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3126 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5044 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5044 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0864 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0864 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5571 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0826 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5677 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5571 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0864 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3727 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.4177 -DE/DX = 0.0 ! ! A3 A(3,1,14) 115.2096 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.3727 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.4177 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.2096 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.1035 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.1035 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.0259 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.932 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.1038 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.1038 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9875 -DE/DX = 0.0 ! ! A14 A(5,8,10) 107.9875 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.5564 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.1187 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.7726 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.7726 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.7726 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.7726 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.5564 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1187 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.9875 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.9875 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.0259 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.1035 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.1035 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.1038 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.1038 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.932 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 122.8753 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -122.8753 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -57.1247 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 57.1247 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 122.8753 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -122.8753 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -57.1247 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 57.1247 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 180.0 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -122.8249 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 122.8249 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 114.826 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.4759 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -122.349 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.4759 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -114.826 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 122.349 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -122.9322 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 122.9322 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -114.1356 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 122.9322 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 114.1356 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -122.9322 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.349 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.349 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.8249 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.4759 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -114.826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -122.8249 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 114.826 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312600 0.000000 3 H 1.075743 2.065260 0.000000 4 H 2.065260 1.075743 2.367878 0.000000 5 C 2.505007 1.504432 3.469324 2.190703 0.000000 6 H 3.191224 2.111722 4.066980 2.492686 1.086417 7 H 3.191224 2.111722 4.066980 2.492686 1.086417 8 C 2.966716 2.596865 4.042446 3.553782 1.557126 9 H 3.719191 3.302607 4.771985 4.182696 2.153531 10 H 3.719191 3.302607 4.771985 4.182696 2.153531 11 C 2.596865 2.966716 3.553782 4.042446 2.686244 12 H 3.302607 3.719191 4.182696 4.771985 3.383613 13 H 3.302607 3.719191 4.182696 4.771985 3.383613 14 C 1.504432 2.505007 2.190703 3.469324 3.056336 15 H 2.111722 3.191224 2.492686 4.066980 3.809156 16 H 2.111722 3.191224 2.492686 4.066980 3.809156 6 7 8 9 10 6 H 0.000000 7 H 1.734526 0.000000 8 C 2.170773 2.170773 0.000000 9 H 2.837368 2.247013 1.082563 0.000000 10 H 2.247013 2.837368 1.082563 1.730496 0.000000 11 C 3.398401 3.398401 1.567650 2.159977 2.159977 12 H 4.215422 3.842941 2.159977 2.228532 2.821519 13 H 3.842941 4.215422 2.159977 2.821519 2.228532 14 C 3.809156 3.809156 2.686244 3.383613 3.383613 15 H 4.693491 4.361224 3.398401 3.842941 4.215422 16 H 4.361224 4.693491 3.398401 4.215422 3.842941 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.082563 1.730496 0.000000 14 C 1.557126 2.153531 2.153531 0.000000 15 H 2.170773 2.247013 2.837368 1.086417 0.000000 16 H 2.170773 2.837368 2.247013 1.086417 1.734526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562625 4.4261734 2.3726829 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RHF|3-21G|C6H10|PTF11|13-Feb-2014| 0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0 .,0.6563,1.332266|C,0.,-0.6563,1.332266|H,0.,1.183939,2.26972|H,0.,-1. 183939,2.26972|C,0.,-1.528168,0.106231|H,0.867263,-2.180612,0.15596|H, -0.867263,-2.180612,0.15596|C,0.,-0.783825,-1.261466|H,-0.865248,-1.11 4266,-1.82191|H,0.865248,-1.114266,-1.82191|C,0.,0.783825,-1.261466|H, -0.865248,1.114266,-1.82191|H,0.865248,1.114266,-1.82191|C,0.,1.528168 ,0.106231|H,-0.867263,2.180612,0.15596|H,0.867263,2.180612,0.15596||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-231.7105887|RMSD=6.359e-009|RMSF =3.106e-005|Dipole=0.,0.,-0.1093349|Quadrupole=-1.1755134,0.9594882,0. 2160251,0.,0.,0.|PG=C02V [SGV(C6H2),X(H8)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:22:15 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.6563,1.332266 C,0,0.,-0.6563,1.332266 H,0,0.,1.183939,2.26972 H,0,0.,-1.183939,2.26972 C,0,0.,-1.528168,0.106231 H,0,0.867263,-2.180612,0.15596 H,0,-0.867263,-2.180612,0.15596 C,0,0.,-0.783825,-1.261466 H,0,-0.865248,-1.114266,-1.82191 H,0,0.865248,-1.114266,-1.82191 C,0,0.,0.783825,-1.261466 H,0,-0.865248,1.114266,-1.82191 H,0,0.865248,1.114266,-1.82191 C,0,0.,1.528168,0.106231 H,0,-0.867263,2.180612,0.15596 H,0,0.867263,2.180612,0.15596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3126 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0757 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0757 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5044 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0864 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5571 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5677 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3727 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.4177 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 115.2096 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.3727 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.4177 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 115.2096 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.1035 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.1035 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 116.0259 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.932 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.1038 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.1038 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 107.9875 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 107.9875 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 118.5564 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.1187 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 107.7726 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 107.7726 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 107.7726 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 107.7726 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 118.5564 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.1187 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 107.9875 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.9875 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 116.0259 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.1035 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.1035 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.1038 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.1038 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.932 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 122.8753 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -122.8753 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -57.1247 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 57.1247 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 122.8753 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -122.8753 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -57.1247 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 57.1247 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -122.8249 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 122.8249 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 114.826 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 0.4759 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -122.349 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -0.4759 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -114.826 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 122.349 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -122.9322 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 122.9322 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -114.1356 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 122.9322 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 114.1356 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -122.9322 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -122.349 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 122.349 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 122.8249 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.4759 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -114.826 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -122.8249 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 114.826 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.4759 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 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312600 0.000000 3 H 1.075743 2.065260 0.000000 4 H 2.065260 1.075743 2.367878 0.000000 5 C 2.505007 1.504432 3.469324 2.190703 0.000000 6 H 3.191224 2.111722 4.066980 2.492686 1.086417 7 H 3.191224 2.111722 4.066980 2.492686 1.086417 8 C 2.966716 2.596865 4.042446 3.553782 1.557126 9 H 3.719191 3.302607 4.771985 4.182696 2.153531 10 H 3.719191 3.302607 4.771985 4.182696 2.153531 11 C 2.596865 2.966716 3.553782 4.042446 2.686244 12 H 3.302607 3.719191 4.182696 4.771985 3.383613 13 H 3.302607 3.719191 4.182696 4.771985 3.383613 14 C 1.504432 2.505007 2.190703 3.469324 3.056336 15 H 2.111722 3.191224 2.492686 4.066980 3.809156 16 H 2.111722 3.191224 2.492686 4.066980 3.809156 6 7 8 9 10 6 H 0.000000 7 H 1.734526 0.000000 8 C 2.170773 2.170773 0.000000 9 H 2.837368 2.247013 1.082563 0.000000 10 H 2.247013 2.837368 1.082563 1.730496 0.000000 11 C 3.398401 3.398401 1.567650 2.159977 2.159977 12 H 4.215422 3.842941 2.159977 2.228532 2.821519 13 H 3.842941 4.215422 2.159977 2.821519 2.228532 14 C 3.809156 3.809156 2.686244 3.383613 3.383613 15 H 4.693491 4.361224 3.398401 3.842941 4.215422 16 H 4.361224 4.693491 3.398401 4.215422 3.842941 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.082563 1.730496 0.000000 14 C 1.557126 2.153531 2.153531 0.000000 15 H 2.170773 2.247013 2.837368 1.086417 0.000000 16 H 2.170773 2.837368 2.247013 1.086417 1.734526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562625 4.4261734 2.3726829 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6176939657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.07D-03 NBF= 27 10 10 27 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10 10 27 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt1.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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4906546. 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(RHF) = -231.710588727 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0015 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4871535. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.90D+01 2.91D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.19D+00 2.25D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.87D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-03 1.88D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.80D-04 4.52D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.51D-05 1.42D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-07 1.59D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.73D-09 2.03D-05. 2 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.09D-10 4.28D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-11 1.42D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 29 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.78D+00 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=4871903. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. Will reuse 3 saved solutions. 18 vectors produced by pass 0 Test12= 5.59D-15 4.76D-09 XBig12= 5.27D-02 8.20D-02. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.59D-15 4.76D-09 XBig12= 4.50D-03 3.05D-02. 18 vectors produced by pass 2 Test12= 5.59D-15 4.76D-09 XBig12= 7.86D-05 1.87D-03. 18 vectors produced by pass 3 Test12= 5.59D-15 4.76D-09 XBig12= 9.64D-07 3.19D-04. 18 vectors produced by pass 4 Test12= 5.59D-15 4.76D-09 XBig12= 1.16D-08 2.00D-05. 18 vectors produced by pass 5 Test12= 5.59D-15 4.76D-09 XBig12= 8.45D-11 1.60D-06. 18 vectors produced by pass 6 Test12= 5.59D-15 4.76D-09 XBig12= 6.57D-13 1.32D-07. 3 vectors produced by pass 7 Test12= 5.59D-15 4.76D-09 XBig12= 4.38D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 129 with 21 vectors. Isotropic polarizability for W= 0.000000 54.48 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 (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16150 -11.16138 -11.16031 -11.15993 -11.15817 Alpha occ. eigenvalues -- -11.15814 -1.10712 -1.00683 -1.00311 -0.85678 Alpha occ. eigenvalues -- -0.82096 -0.67075 -0.66344 -0.64274 -0.58409 Alpha occ. eigenvalues -- -0.57112 -0.53008 -0.52846 -0.51211 -0.44886 Alpha occ. eigenvalues -- -0.44787 -0.42957 -0.33944 Alpha virt. eigenvalues -- 0.20894 0.24995 0.26891 0.30381 0.31145 Alpha virt. eigenvalues -- 0.34581 0.34619 0.35081 0.39863 0.40251 Alpha virt. eigenvalues -- 0.40461 0.43590 0.44687 0.47295 0.48181 Alpha virt. eigenvalues -- 0.65433 0.75044 0.88683 0.90828 0.95275 Alpha virt. eigenvalues -- 1.02621 1.03605 1.04129 1.05012 1.07967 Alpha virt. eigenvalues -- 1.09437 1.12937 1.16895 1.18869 1.19087 Alpha virt. eigenvalues -- 1.22234 1.22388 1.32347 1.33282 1.34376 Alpha virt. eigenvalues -- 1.35061 1.36313 1.36757 1.39811 1.41777 Alpha virt. eigenvalues -- 1.44105 1.44495 1.45382 1.69040 1.72311 Alpha virt. eigenvalues -- 1.72980 1.98089 2.05844 2.29083 2.41672 Alpha virt. eigenvalues -- 3.01372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247817 0.562633 0.405732 -0.044593 -0.077505 0.001166 2 C 0.562633 5.247817 -0.044593 0.405732 0.269729 -0.051915 3 H 0.405732 -0.044593 0.462839 -0.002713 0.002556 -0.000051 4 H -0.044593 0.405732 -0.002713 0.462839 -0.039869 -0.000794 5 C -0.077505 0.269729 0.002556 -0.039869 5.430633 0.390025 6 H 0.001166 -0.051915 -0.000051 -0.000794 0.390025 0.513816 7 H 0.001166 -0.051915 -0.000051 -0.000794 0.390025 -0.030642 8 C -0.001664 -0.060212 0.000019 0.002066 0.236277 -0.041387 9 H -0.000186 0.002680 0.000000 -0.000036 -0.044892 0.002036 10 H -0.000186 0.002680 0.000000 -0.000036 -0.044892 -0.004986 11 C -0.060212 -0.001664 0.002066 0.000019 -0.044853 0.002109 12 H 0.002680 -0.000186 -0.000036 0.000000 0.002389 -0.000038 13 H 0.002680 -0.000186 -0.000036 0.000000 0.002389 -0.000046 14 C 0.269729 -0.077505 -0.039869 0.002556 -0.007219 0.000097 15 H -0.051915 0.001166 -0.000794 -0.000051 0.000097 -0.000011 16 H -0.051915 0.001166 -0.000794 -0.000051 0.000097 0.000027 7 8 9 10 11 12 1 C 0.001166 -0.001664 -0.000186 -0.000186 -0.060212 0.002680 2 C -0.051915 -0.060212 0.002680 0.002680 -0.001664 -0.000186 3 H -0.000051 0.000019 0.000000 0.000000 0.002066 -0.000036 4 H -0.000794 0.002066 -0.000036 -0.000036 0.000019 0.000000 5 C 0.390025 0.236277 -0.044892 -0.044892 -0.044853 0.002389 6 H -0.030642 -0.041387 0.002036 -0.004986 0.002109 -0.000038 7 H 0.513816 -0.041387 -0.004986 0.002036 0.002109 -0.000046 8 C -0.041387 5.428256 0.393764 0.393764 0.236741 -0.044569 9 H -0.004986 0.393764 0.511213 -0.028964 -0.044569 -0.005717 10 H 0.002036 0.393764 -0.028964 0.511213 -0.044569 0.002369 11 C 0.002109 0.236741 -0.044569 -0.044569 5.428256 0.393764 12 H -0.000046 -0.044569 -0.005717 0.002369 0.393764 0.511213 13 H -0.000038 -0.044569 0.002369 -0.005717 0.393764 -0.028964 14 C 0.000097 -0.044853 0.002389 0.002389 0.236277 -0.044892 15 H 0.000027 0.002109 -0.000046 -0.000038 -0.041387 -0.004986 16 H -0.000011 0.002109 -0.000038 -0.000046 -0.041387 0.002036 13 14 15 16 1 C 0.002680 0.269729 -0.051915 -0.051915 2 C -0.000186 -0.077505 0.001166 0.001166 3 H -0.000036 -0.039869 -0.000794 -0.000794 4 H 0.000000 0.002556 -0.000051 -0.000051 5 C 0.002389 -0.007219 0.000097 0.000097 6 H -0.000046 0.000097 -0.000011 0.000027 7 H -0.000038 0.000097 0.000027 -0.000011 8 C -0.044569 -0.044853 0.002109 0.002109 9 H 0.002369 0.002389 -0.000046 -0.000038 10 H -0.005717 0.002389 -0.000038 -0.000046 11 C 0.393764 0.236277 -0.041387 -0.041387 12 H -0.028964 -0.044892 -0.004986 0.002036 13 H 0.511213 -0.044892 0.002036 -0.004986 14 C -0.044892 5.430633 0.390025 0.390025 15 H 0.002036 0.390025 0.513816 -0.030642 16 H -0.004986 0.390025 -0.030642 0.513816 Mulliken charges: 1 1 C -0.205426 2 C -0.205426 3 H 0.215723 4 H 0.215723 5 C -0.464986 6 H 0.220593 7 H 0.220593 8 C -0.416463 9 H 0.214983 10 H 0.214983 11 C -0.416463 12 H 0.214983 13 H 0.214983 14 C -0.464986 15 H 0.220593 16 H 0.220593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010297 2 C 0.010297 5 C -0.023800 8 C 0.013504 11 C 0.013504 14 C -0.023800 APT charges: 1 1 C -0.027554 2 C -0.027554 3 H 0.000313 4 H 0.000313 5 C 0.084264 6 H -0.034456 7 H -0.034456 8 C 0.078922 9 H -0.033516 10 H -0.033516 11 C 0.078922 12 H -0.033516 13 H -0.033516 14 C 0.084264 15 H -0.034456 16 H -0.034456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027241 2 C -0.027241 5 C 0.015351 8 C 0.011890 11 C 0.011890 14 C 0.015351 Electronic spatial extent (au): = 576.9948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2779 Tot= 0.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0207 YY= -37.1490 ZZ= -38.1490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5811 YY= 1.2905 ZZ= 0.2906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3583 XYY= 0.0000 XXY= 0.0000 XXZ= -4.0741 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.9517 YYYY= -370.3391 ZZZZ= -345.8967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.7900 XXZZ= -72.0135 YYZZ= -117.3314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.336176939657D+02 E-N=-1.005765834207D+03 KE= 2.313547825052D+02 Symmetry A1 KE= 1.131684938487D+02 Symmetry A2 KE= 4.051585509100D+00 Symmetry B1 KE= 5.761640466695D+00 Symmetry B2 KE= 1.083730626807D+02 Exact polarizability: 40.208 0.000 68.548 0.000 0.000 54.698 Approx polarizability: 37.729 0.000 58.122 0.000 0.000 44.018 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 --- -273.9773 -150.7668 -5.3442 -0.0030 0.0002 0.0005 Low frequencies --- 5.6203 5.8847 397.8178 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2979011 0.6738909 0.3659898 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -5.2118108 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 A2 B1 A2 Frequencies -- -273.9772 -150.7667 397.8178 Red. masses -- 1.5654 1.7322 2.1532 Frc consts -- 0.0692 0.0232 0.2008 IR Inten -- 0.0000 0.2215 0.0000 Raman Activ -- 0.1730 0.6368 7.0419 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.09 0.00 0.00 0.23 0.00 0.00 2 6 0.01 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 3 1 -0.03 0.00 0.00 0.23 0.00 0.00 0.40 0.00 0.00 4 1 0.03 0.00 0.00 0.23 0.00 0.00 -0.40 0.00 0.00 5 6 0.07 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 6 1 0.17 0.13 -0.04 -0.32 -0.24 -0.01 0.22 0.27 0.12 7 1 0.17 -0.13 0.04 -0.32 0.24 0.01 0.22 -0.27 -0.12 8 6 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 9 1 -0.34 0.15 0.22 0.16 -0.01 -0.14 0.05 -0.03 -0.02 10 1 -0.34 -0.15 -0.22 0.16 0.01 0.14 0.05 0.03 0.02 11 6 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 12 1 0.34 0.15 -0.22 0.16 0.01 -0.14 -0.05 -0.03 0.02 13 1 0.34 -0.15 0.22 0.16 -0.01 0.14 -0.05 0.03 -0.02 14 6 -0.07 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 15 1 -0.17 -0.13 -0.04 -0.32 -0.24 0.01 -0.22 -0.27 0.12 16 1 -0.17 0.13 0.04 -0.32 0.24 -0.01 -0.22 0.27 -0.12 4 5 6 A1 B2 B1 Frequencies -- 547.2420 561.2394 730.9462 Red. masses -- 5.8263 6.0032 1.0682 Frc consts -- 1.0280 1.1141 0.3362 IR Inten -- 0.0167 0.7109 45.9310 Raman Activ -- 3.3164 4.2052 8.2048 Depolar (P) -- 0.7353 0.7500 0.7500 Depolar (U) -- 0.8475 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.26 0.00 0.20 0.20 -0.03 0.00 0.00 2 6 0.00 0.01 0.26 0.00 0.20 -0.20 -0.03 0.00 0.00 3 1 0.00 0.21 0.13 0.00 0.02 0.30 0.47 0.00 0.00 4 1 0.00 -0.21 0.13 0.00 0.02 -0.30 0.47 0.00 0.00 5 6 0.00 0.32 -0.02 0.00 0.06 -0.19 -0.04 0.00 0.00 6 1 -0.02 0.29 -0.05 -0.01 0.07 0.01 0.15 0.25 0.03 7 1 0.02 0.29 -0.05 0.01 0.07 0.01 0.15 -0.25 -0.03 8 6 0.00 0.07 -0.22 0.00 -0.25 -0.22 -0.02 0.00 0.00 9 1 0.00 -0.06 -0.14 -0.02 -0.17 -0.24 0.13 -0.08 -0.17 10 1 0.00 -0.06 -0.14 0.02 -0.17 -0.24 0.13 0.08 0.17 11 6 0.00 -0.07 -0.22 0.00 -0.25 0.22 -0.02 0.00 0.00 12 1 0.00 0.06 -0.14 0.02 -0.17 0.24 0.13 0.08 -0.17 13 1 0.00 0.06 -0.14 -0.02 -0.17 0.24 0.13 -0.08 0.17 14 6 0.00 -0.32 -0.02 0.00 0.06 0.19 -0.04 0.00 0.00 15 1 0.02 -0.29 -0.05 -0.01 0.07 -0.01 0.15 0.25 -0.03 16 1 -0.02 -0.29 -0.05 0.01 0.07 -0.01 0.15 -0.25 0.03 7 8 9 A1 B1 A2 Frequencies -- 792.1494 824.2827 901.8261 Red. masses -- 4.9048 1.1629 1.3054 Frc consts -- 1.8134 0.4655 0.6255 IR Inten -- 0.0024 5.4201 0.0000 Raman Activ -- 26.8024 3.7232 1.0199 Depolar (P) -- 0.0755 0.7500 0.7500 Depolar (U) -- 0.1404 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.16 0.05 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.02 -0.16 0.05 0.00 0.00 -0.05 0.00 0.00 3 1 0.00 0.02 -0.19 -0.38 0.00 0.00 0.16 0.00 0.00 4 1 0.00 -0.02 -0.19 -0.38 0.00 0.00 -0.16 0.00 0.00 5 6 0.00 0.23 -0.08 0.01 0.00 0.00 0.08 0.00 0.00 6 1 -0.01 0.22 -0.13 0.04 0.02 -0.12 -0.16 -0.31 0.12 7 1 0.01 0.22 -0.13 0.04 -0.02 0.12 -0.16 0.31 -0.12 8 6 0.00 0.19 0.24 -0.07 0.00 0.00 0.07 0.00 0.00 9 1 0.02 0.19 0.21 0.19 -0.23 -0.26 -0.12 0.02 0.29 10 1 -0.02 0.19 0.21 0.19 0.23 0.26 -0.12 -0.02 -0.29 11 6 0.00 -0.19 0.24 -0.07 0.00 0.00 -0.07 0.00 0.00 12 1 0.02 -0.19 0.21 0.19 0.23 -0.26 0.12 0.02 -0.29 13 1 -0.02 -0.19 0.21 0.19 -0.23 0.26 0.12 -0.02 0.29 14 6 0.00 -0.23 -0.08 0.01 0.00 0.00 -0.08 0.00 0.00 15 1 0.01 -0.22 -0.13 0.04 0.02 0.12 0.16 0.31 0.12 16 1 -0.01 -0.22 -0.13 0.04 -0.02 -0.12 0.16 -0.31 -0.12 10 11 12 B2 A1 B2 Frequencies -- 902.1714 954.1089 1012.4006 Red. masses -- 3.0474 3.1885 5.8304 Frc consts -- 1.4613 1.7101 3.5209 IR Inten -- 5.9499 1.2903 0.4151 Raman Activ -- 0.6048 1.3430 0.2404 Depolar (P) -- 0.7500 0.2505 0.7500 Depolar (U) -- 0.8571 0.4006 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.14 0.00 0.06 0.17 0.00 0.17 0.26 2 6 0.00 0.09 0.14 0.00 -0.06 0.17 0.00 0.17 -0.26 3 1 0.00 0.35 -0.29 0.00 0.14 0.13 0.00 0.10 0.29 4 1 0.00 0.35 0.29 0.00 -0.14 0.13 0.00 0.10 -0.29 5 6 0.00 -0.17 0.02 0.00 -0.13 -0.17 0.00 -0.28 -0.02 6 1 0.02 -0.14 -0.01 0.01 -0.13 -0.34 0.04 -0.22 0.08 7 1 -0.02 -0.14 -0.01 -0.01 -0.13 -0.34 -0.04 -0.22 0.08 8 6 0.00 0.05 -0.18 0.00 0.14 0.05 0.00 0.12 0.18 9 1 -0.02 0.17 -0.23 0.02 0.22 -0.03 0.03 0.13 0.13 10 1 0.02 0.17 -0.23 -0.02 0.22 -0.03 -0.03 0.13 0.13 11 6 0.00 0.05 0.18 0.00 -0.14 0.05 0.00 0.12 -0.18 12 1 0.02 0.17 0.23 0.02 -0.22 -0.03 -0.03 0.13 -0.13 13 1 -0.02 0.17 0.23 -0.02 -0.22 -0.03 0.03 0.13 -0.13 14 6 0.00 -0.17 -0.02 0.00 0.13 -0.17 0.00 -0.28 0.02 15 1 0.02 -0.14 0.01 -0.01 0.13 -0.34 0.04 -0.22 -0.08 16 1 -0.02 -0.14 0.01 0.01 0.13 -0.34 -0.04 -0.22 -0.08 13 14 15 B1 A1 B2 Frequencies -- 1076.6874 1150.3001 1154.6686 Red. masses -- 1.5552 5.0929 2.4067 Frc consts -- 1.0622 3.9704 1.8906 IR Inten -- 9.9153 0.0006 2.2488 Raman Activ -- 1.2663 6.1074 6.9038 Depolar (P) -- 0.7500 0.7360 0.7500 Depolar (U) -- 0.8571 0.8479 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 -0.02 -0.07 0.00 -0.05 0.10 2 6 0.08 0.00 0.00 0.00 0.02 -0.07 0.00 -0.05 -0.10 3 1 -0.31 0.00 0.00 0.00 -0.41 0.15 0.00 -0.27 0.22 4 1 -0.31 0.00 0.00 0.00 0.41 0.15 0.00 -0.27 -0.22 5 6 -0.12 0.00 0.00 0.00 -0.08 0.21 0.00 0.01 0.18 6 1 0.13 0.33 -0.06 0.03 -0.04 0.09 0.00 0.02 0.37 7 1 0.13 -0.33 0.06 -0.03 -0.04 0.09 0.00 0.02 0.37 8 6 0.05 0.00 0.00 0.00 0.33 -0.15 0.00 0.04 -0.12 9 1 -0.05 0.24 0.02 0.01 0.20 -0.10 -0.03 0.09 -0.11 10 1 -0.05 -0.24 -0.02 -0.01 0.20 -0.10 0.03 0.09 -0.11 11 6 0.05 0.00 0.00 0.00 -0.33 -0.15 0.00 0.04 0.12 12 1 -0.05 -0.24 0.02 0.01 -0.20 -0.10 0.03 0.09 0.11 13 1 -0.05 0.24 -0.02 -0.01 -0.20 -0.10 -0.03 0.09 0.11 14 6 -0.12 0.00 0.00 0.00 0.08 0.21 0.00 0.01 -0.18 15 1 0.13 0.33 0.06 -0.03 0.04 0.09 0.00 0.02 -0.37 16 1 0.13 -0.33 -0.06 0.03 0.04 0.09 0.00 0.02 -0.37 16 17 18 A2 A2 A1 Frequencies -- 1158.9133 1211.6338 1369.0216 Red. masses -- 1.2080 1.9799 1.0434 Frc consts -- 0.9559 1.7125 1.1522 IR Inten -- 0.0000 0.0000 0.3692 Raman Activ -- 1.2955 2.6824 5.3355 Depolar (P) -- 0.7500 0.7500 0.5108 Depolar (U) -- 0.8571 0.8571 0.6762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.12 0.00 0.00 0.00 0.02 0.00 2 6 0.07 0.00 0.00 -0.12 0.00 0.00 0.00 -0.02 0.00 3 1 0.64 0.00 0.00 -0.31 0.00 0.00 0.00 0.52 -0.29 4 1 -0.64 0.00 0.00 0.31 0.00 0.00 0.00 -0.52 -0.29 5 6 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.02 0.01 6 1 -0.01 -0.08 -0.12 -0.08 -0.26 -0.08 0.00 -0.01 0.23 7 1 -0.01 0.08 0.12 -0.08 0.26 0.08 0.00 -0.01 0.23 8 6 -0.05 0.00 0.00 -0.13 0.00 0.00 0.00 0.03 -0.01 9 1 0.05 -0.05 -0.12 0.09 -0.12 -0.27 0.00 0.12 -0.07 10 1 0.05 0.05 0.12 0.09 0.12 0.27 0.00 0.12 -0.07 11 6 0.05 0.00 0.00 0.13 0.00 0.00 0.00 -0.03 -0.01 12 1 -0.05 -0.05 0.12 -0.09 -0.12 0.27 0.00 -0.12 -0.07 13 1 -0.05 0.05 -0.12 -0.09 0.12 -0.27 0.00 -0.12 -0.07 14 6 -0.04 0.00 0.00 -0.12 0.00 0.00 0.00 0.02 0.01 15 1 0.01 0.08 -0.12 0.08 0.26 -0.08 0.00 0.01 0.23 16 1 0.01 -0.08 0.12 0.08 -0.26 0.08 0.00 0.01 0.23 19 20 21 B1 A2 A1 Frequencies -- 1386.1912 1423.1234 1448.9310 Red. masses -- 1.0673 1.1209 1.1645 Frc consts -- 1.2083 1.3375 1.4404 IR Inten -- 1.8995 0.0000 0.0149 Raman Activ -- 4.4103 0.2181 22.0537 Depolar (P) -- 0.7500 0.7500 0.5633 Depolar (U) -- 0.8571 0.8571 0.7207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 -0.02 2 6 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 -0.04 -0.02 3 1 0.09 0.00 0.00 0.03 0.00 0.00 0.00 0.27 -0.14 4 1 0.09 0.00 0.00 -0.03 0.00 0.00 0.00 -0.27 -0.14 5 6 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.05 6 1 0.00 -0.07 -0.40 -0.01 0.01 0.49 -0.01 -0.04 -0.24 7 1 0.00 0.07 0.40 -0.01 -0.01 -0.49 0.01 -0.04 -0.24 8 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 -0.02 9 1 0.00 0.25 -0.15 0.02 -0.04 -0.09 0.00 -0.32 0.19 10 1 0.00 -0.25 0.15 0.02 0.04 0.09 0.00 -0.32 0.19 11 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.04 -0.02 12 1 0.00 -0.25 -0.15 -0.02 -0.04 0.09 0.00 0.32 0.19 13 1 0.00 0.25 0.15 -0.02 0.04 -0.09 0.00 0.32 0.19 14 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.05 15 1 0.00 -0.07 0.40 0.01 -0.01 0.49 0.01 0.04 -0.24 16 1 0.00 0.07 -0.40 0.01 0.01 -0.49 -0.01 0.04 -0.24 22 23 24 B1 A2 B2 Frequencies -- 1458.2554 1462.4224 1500.9909 Red. masses -- 1.1028 1.0598 1.4606 Frc consts -- 1.3817 1.3354 1.9388 IR Inten -- 0.1445 0.0000 0.5304 Raman Activ -- 19.2384 12.8733 7.5343 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 3 1 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.01 4 1 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.14 -0.01 5 6 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 -0.11 6 1 0.01 0.05 -0.29 0.00 -0.04 0.03 0.00 0.03 0.44 7 1 0.01 -0.05 0.29 0.00 0.04 -0.03 0.00 0.03 0.44 8 6 0.05 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 0.05 9 1 -0.01 -0.30 0.26 -0.01 0.45 -0.20 0.02 0.16 -0.08 10 1 -0.01 0.30 -0.26 -0.01 -0.45 0.20 -0.02 0.16 -0.08 11 6 0.05 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.05 12 1 -0.01 0.30 0.26 0.01 0.45 0.20 -0.02 0.16 0.08 13 1 -0.01 -0.30 -0.26 0.01 -0.45 -0.20 0.02 0.16 0.08 14 6 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.11 15 1 0.01 0.05 0.29 0.00 0.04 0.03 0.00 0.03 -0.44 16 1 0.01 -0.05 -0.29 0.00 -0.04 -0.03 0.00 0.03 -0.44 25 26 27 B2 A1 B2 Frequencies -- 1531.4342 1537.3363 1577.0660 Red. masses -- 1.3030 1.3791 1.3710 Frc consts -- 1.8005 1.9204 2.0090 IR Inten -- 2.6440 1.6488 0.0705 Raman Activ -- 0.0209 2.5529 0.0099 Depolar (P) -- 0.7500 0.2423 0.7500 Depolar (U) -- 0.8571 0.3901 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.02 -0.02 0.00 -0.08 0.09 2 6 0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 -0.08 -0.09 3 1 0.00 0.20 -0.11 0.00 0.12 -0.08 0.00 0.56 -0.28 4 1 0.00 0.20 0.11 0.00 -0.12 -0.08 0.00 0.56 0.28 5 6 0.00 -0.01 -0.05 0.00 0.03 0.10 0.00 0.03 0.00 6 1 0.00 0.00 0.20 -0.02 -0.03 -0.34 -0.01 0.03 0.07 7 1 0.00 0.00 0.20 0.02 -0.03 -0.34 0.01 0.03 0.07 8 6 0.00 0.08 -0.06 0.00 -0.07 0.01 0.00 -0.04 0.02 9 1 0.00 -0.37 0.21 -0.01 0.29 -0.18 -0.01 0.18 -0.08 10 1 0.00 -0.37 0.21 0.01 0.29 -0.18 0.01 0.18 -0.08 11 6 0.00 0.08 0.06 0.00 0.07 0.01 0.00 -0.04 -0.02 12 1 0.00 -0.37 -0.21 -0.01 -0.29 -0.18 0.01 0.18 0.08 13 1 0.00 -0.37 -0.21 0.01 -0.29 -0.18 -0.01 0.18 0.08 14 6 0.00 -0.01 0.05 0.00 -0.03 0.10 0.00 0.03 0.00 15 1 0.00 0.00 -0.20 0.02 0.03 -0.34 -0.01 0.03 -0.07 16 1 0.00 0.00 -0.20 -0.02 0.03 -0.34 0.01 0.03 -0.07 28 29 30 B2 A1 B2 Frequencies -- 1649.4051 1651.5724 1672.9028 Red. masses -- 1.0659 1.0873 1.0775 Frc consts -- 1.7085 1.7475 1.7767 IR Inten -- 1.4210 0.0064 3.4239 Raman Activ -- 4.8560 50.4878 11.5438 Depolar (P) -- 0.7500 0.6647 0.7500 Depolar (U) -- 0.8571 0.7986 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 0.00 4 1 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 5 6 0.00 0.04 -0.01 0.00 -0.05 0.01 0.00 0.03 0.01 6 1 -0.25 -0.32 0.02 0.29 0.36 -0.06 -0.18 -0.23 0.01 7 1 0.25 -0.32 0.02 -0.29 0.36 -0.06 0.18 -0.23 0.01 8 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.03 0.03 9 1 -0.18 0.12 0.20 0.11 -0.07 -0.12 0.25 -0.16 -0.28 10 1 0.18 0.12 0.20 -0.11 -0.07 -0.12 -0.25 -0.16 -0.28 11 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.03 -0.03 12 1 0.18 0.12 -0.20 0.11 0.07 -0.12 -0.25 -0.16 0.28 13 1 -0.18 0.12 -0.20 -0.11 0.07 -0.12 0.25 -0.16 0.28 14 6 0.00 0.04 0.01 0.00 0.05 0.01 0.00 0.03 -0.01 15 1 -0.25 -0.32 -0.02 -0.29 -0.36 -0.06 -0.18 -0.23 -0.01 16 1 0.25 -0.32 -0.02 0.29 -0.36 -0.06 0.18 -0.23 -0.01 31 32 33 A1 A1 B2 Frequencies -- 1695.6856 1904.3175 3185.9776 Red. masses -- 1.0833 5.7862 1.0584 Frc consts -- 1.8352 12.3630 6.3299 IR Inten -- 2.6843 1.6195 48.3235 Raman Activ -- 21.5006 18.3231 0.3730 Depolar (P) -- 0.6354 0.1534 0.7500 Depolar (U) -- 0.7771 0.2660 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.46 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.46 -0.05 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 -0.15 0.37 0.00 0.02 0.03 4 1 0.00 0.01 0.00 0.00 0.15 0.37 0.00 0.02 -0.03 5 6 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.05 0.00 6 1 -0.11 -0.14 0.02 0.07 0.15 0.18 0.39 -0.27 0.02 7 1 0.11 -0.14 0.02 -0.07 0.15 0.18 -0.39 -0.27 0.02 8 6 0.00 0.02 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.01 9 1 0.29 -0.18 -0.32 0.01 0.04 -0.04 0.12 0.04 0.07 10 1 -0.29 -0.18 -0.32 -0.01 0.04 -0.04 -0.12 0.04 0.07 11 6 0.00 -0.02 0.05 0.00 0.01 0.00 0.00 -0.01 0.01 12 1 0.29 0.18 -0.32 0.01 -0.04 -0.04 -0.12 0.04 -0.07 13 1 -0.29 0.18 -0.32 -0.01 -0.04 -0.04 0.12 0.04 -0.07 14 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 15 1 0.11 0.14 0.02 -0.07 -0.15 0.18 0.39 -0.27 -0.02 16 1 -0.11 0.14 0.02 0.07 -0.15 0.18 -0.39 -0.27 -0.02 34 35 36 A1 A2 B1 Frequencies -- 3186.8460 3200.9502 3203.5912 Red. masses -- 1.0579 1.1030 1.1030 Frc consts -- 6.3304 6.6584 6.6699 IR Inten -- 6.9614 0.0000 28.9302 Raman Activ -- 187.5613 110.2609 9.1137 Depolar (P) -- 0.1986 0.7500 0.7500 Depolar (U) -- 0.3314 0.8571 0.8571 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 6 1 -0.40 0.28 -0.02 0.36 -0.28 0.02 -0.38 0.29 -0.02 7 1 0.40 0.28 -0.02 0.36 0.28 -0.02 -0.38 -0.29 0.02 8 6 0.00 0.01 0.01 0.03 0.00 0.00 -0.02 0.00 0.00 9 1 -0.09 -0.03 -0.05 -0.15 -0.06 -0.10 0.09 0.04 0.06 10 1 0.09 -0.03 -0.05 -0.15 0.06 0.10 0.09 -0.04 -0.06 11 6 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 12 1 -0.09 0.03 -0.05 0.15 -0.06 0.10 0.09 -0.04 0.06 13 1 0.09 0.03 -0.05 0.15 0.06 -0.10 0.09 0.04 -0.06 14 6 0.00 0.05 0.00 0.06 0.00 0.00 0.06 0.00 0.00 15 1 0.40 -0.28 -0.02 -0.36 0.28 0.02 -0.38 0.29 0.02 16 1 -0.40 -0.28 -0.02 -0.36 -0.28 -0.02 -0.38 -0.29 -0.02 37 38 39 B2 A1 A2 Frequencies -- 3217.4465 3237.6687 3241.0468 Red. masses -- 1.0587 1.0594 1.1054 Frc consts -- 6.4571 6.5432 6.8412 IR Inten -- 47.2786 55.6230 0.0000 Raman Activ -- 25.7720 185.2766 113.3099 Depolar (P) -- 0.7500 0.0325 0.7500 Depolar (U) -- 0.8571 0.0630 0.8571 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 6 1 0.12 -0.08 0.00 -0.09 0.06 0.00 0.15 -0.12 0.01 7 1 -0.12 -0.08 0.00 0.09 0.06 0.00 0.15 0.12 -0.01 8 6 0.00 0.02 0.04 0.00 -0.02 -0.04 -0.06 0.00 0.00 9 1 -0.39 -0.14 -0.23 0.40 0.14 0.24 0.37 0.14 0.24 10 1 0.39 -0.14 -0.23 -0.40 0.14 0.24 0.37 -0.14 -0.24 11 6 0.00 0.02 -0.04 0.00 0.02 -0.04 0.06 0.00 0.00 12 1 0.39 -0.14 0.23 0.40 -0.14 0.24 -0.37 0.14 -0.24 13 1 -0.39 -0.14 0.23 -0.40 -0.14 0.24 -0.37 -0.14 0.24 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.00 0.00 15 1 0.12 -0.08 0.00 0.09 -0.06 0.00 -0.15 0.12 0.01 16 1 -0.12 -0.08 0.00 -0.09 -0.06 0.00 -0.15 -0.12 -0.01 40 41 42 B1 B2 A1 Frequencies -- 3270.0662 3303.5920 3332.9524 Red. masses -- 1.1056 1.0832 1.0983 Frc consts -- 6.9655 6.9652 7.1887 IR Inten -- 68.7321 10.0157 42.7295 Raman Activ -- 82.0163 67.9171 159.5563 Depolar (P) -- 0.7500 0.7500 0.1409 Depolar (U) -- 0.8571 0.8571 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 1 0.00 0.00 0.00 0.00 0.35 0.61 0.00 0.35 0.61 4 1 0.00 0.00 0.00 0.00 0.35 -0.61 0.00 -0.35 0.61 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 0.07 0.00 -0.02 0.02 0.00 0.03 -0.02 0.00 7 1 -0.09 -0.07 0.00 0.02 0.02 0.00 -0.03 -0.02 0.00 8 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.39 -0.15 -0.25 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.39 0.15 0.25 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 0.15 -0.25 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.39 -0.15 0.25 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.07 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 16 1 -0.09 -0.07 0.00 0.02 0.02 0.00 0.03 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 396.10124 407.74300 760.63312 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21867 0.21242 0.11387 Rotational constants (GHZ): 4.55626 4.42617 2.37268 2 imaginary frequencies ignored. Zero-point vibrational energy 412862.3 (Joules/Mol) 98.67645 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 572.37 787.36 807.50 1051.67 1139.72 (Kelvin) 1185.96 1297.52 1298.02 1372.75 1456.62 1549.11 1655.02 1661.31 1667.42 1743.27 1969.71 1994.42 2047.55 2084.69 2098.10 2104.10 2159.59 2203.39 2211.88 2269.04 2373.12 2376.24 2406.93 2439.71 2739.88 4583.91 4585.15 4605.45 4609.25 4629.18 4658.28 4663.14 4704.89 4753.13 4795.37 Zero-point correction= 0.157251 (Hartree/Particle) Thermal correction to Energy= 0.161380 Thermal correction to Enthalpy= 0.162325 Thermal correction to Gibbs Free Energy= 0.130169 Sum of electronic and zero-point Energies= -231.553338 Sum of electronic and thermal Energies= -231.549208 Sum of electronic and thermal Enthalpies= -231.548264 Sum of electronic and thermal Free Energies= -231.580420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.268 15.775 67.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.933 Vibrational 99.490 9.814 3.616 Vibration 1 0.764 1.475 0.971 Vibration 2 0.902 1.146 0.550 Vibration 3 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.133876D-59 -59.873296 -137.863359 Total V=0 0.286390D+13 12.456958 28.683206 Vib (Bot) 0.730140D-72 -72.136594 -166.100645 Vib (Bot) 1 0.448750D+00 -0.347996 -0.801290 Vib (Bot) 2 0.287529D+00 -0.541319 -1.246433 Vib (Bot) 3 0.276593D+00 -0.558159 -1.285209 Vib (V=0) 0.156193D+01 0.193660 0.445919 Vib (V=0) 1 0.117185D+01 0.068870 0.158580 Vib (V=0) 2 0.107678D+01 0.032126 0.073973 Vib (V=0) 3 0.107140D+01 0.029954 0.068971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.627336D+05 4.797500 11.046653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000015032 -0.000062348 2 6 0.000000000 -0.000015032 -0.000062348 3 1 0.000000000 -0.000009029 0.000001553 4 1 0.000000000 0.000009029 0.000001553 5 6 0.000000000 0.000049507 0.000036705 6 1 0.000016442 -0.000004285 -0.000037923 7 1 -0.000016442 -0.000004285 -0.000037923 8 6 0.000000000 -0.000061403 0.000039696 9 1 -0.000047100 -0.000007397 0.000030120 10 1 0.000047100 -0.000007397 0.000030120 11 6 0.000000000 0.000061403 0.000039696 12 1 -0.000047100 0.000007397 0.000030120 13 1 0.000047100 0.000007397 0.000030120 14 6 0.000000000 -0.000049507 0.000036705 15 1 -0.000016442 0.000004285 -0.000037923 16 1 0.000016442 0.000004285 -0.000037923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062348 RMS 0.000031062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107757 RMS 0.000024552 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 --- -0.00334 -0.00175 0.00859 0.01753 0.02365 Eigenvalues --- 0.03519 0.03682 0.04303 0.04609 0.04626 Eigenvalues --- 0.04924 0.05452 0.05502 0.08637 0.09340 Eigenvalues --- 0.10045 0.10195 0.11110 0.13364 0.13995 Eigenvalues --- 0.14084 0.14717 0.14810 0.19426 0.23133 Eigenvalues --- 0.25471 0.27572 0.27903 0.29849 0.31283 Eigenvalues --- 0.32672 0.35678 0.35694 0.36448 0.36937 Eigenvalues --- 0.37138 0.37239 0.37581 0.38042 0.39061 Eigenvalues --- 0.39063 0.71699 Eigenvalue 1 is -3.34D-03 should be greater than 0.000000 Eigenvector: D28 D31 D27 D34 D26 1 0.25497 0.24011 0.24011 0.24011 0.24011 D30 D29 D33 D32 D19 1 0.22525 0.22525 0.22525 0.22525 -0.18457 Eigenvalue 2 is -1.75D-03 should be greater than 0.000000 Eigenvector: D5 D13 D38 D18 D41 1 0.19847 -0.19847 -0.18988 0.18988 -0.18988 D17 D7 D12 D6 D11 1 0.18988 0.18916 -0.18916 0.18916 -0.18916 Angle between quadratic step and forces= 40.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018608 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48045 0.00001 0.00000 0.00002 0.00002 2.48048 R2 2.03286 0.00000 0.00000 0.00000 0.00000 2.03286 R3 2.84296 -0.00005 0.00000 -0.00023 -0.00023 2.84274 R4 2.03286 0.00000 0.00000 0.00000 0.00000 2.03286 R5 2.84296 -0.00005 0.00000 -0.00023 -0.00023 2.84274 R6 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R7 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R8 2.94254 -0.00011 0.00000 -0.00023 -0.00023 2.94231 R9 2.04575 0.00002 0.00000 0.00005 0.00005 2.04579 R10 2.04575 0.00002 0.00000 0.00005 0.00005 2.04579 R11 2.96243 0.00003 0.00000 0.00016 0.00016 2.96259 R12 2.04575 0.00002 0.00000 0.00005 0.00005 2.04579 R13 2.04575 0.00002 0.00000 0.00005 0.00005 2.04579 R14 2.94254 -0.00011 0.00000 -0.00023 -0.00023 2.94231 R15 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 R16 2.05303 0.00001 0.00000 0.00004 0.00004 2.05307 A1 2.08345 -0.00002 0.00000 -0.00015 -0.00015 2.08329 A2 2.18895 0.00001 0.00000 0.00007 0.00007 2.18902 A3 2.01079 0.00000 0.00000 0.00009 0.00009 2.01087 A4 2.08345 -0.00002 0.00000 -0.00015 -0.00015 2.08329 A5 2.18895 0.00001 0.00000 0.00007 0.00007 2.18902 A6 2.01079 0.00000 0.00000 0.00009 0.00009 2.01087 A7 1.88676 0.00003 0.00000 0.00024 0.00024 1.88700 A8 1.88676 0.00003 0.00000 0.00024 0.00024 1.88700 A9 2.02503 -0.00003 0.00000 -0.00009 -0.00009 2.02494 A10 1.84886 0.00001 0.00000 0.00005 0.00005 1.84891 A11 1.90422 -0.00002 0.00000 -0.00021 -0.00021 1.90401 A12 1.90422 -0.00002 0.00000 -0.00021 -0.00021 1.90401 A13 1.88474 -0.00002 0.00000 -0.00016 -0.00016 1.88458 A14 1.88474 -0.00002 0.00000 -0.00016 -0.00016 1.88458 A15 2.06920 0.00002 0.00000 0.00002 0.00002 2.06922 A16 1.85212 0.00003 0.00000 0.00041 0.00041 1.85253 A17 1.88099 0.00000 0.00000 -0.00003 -0.00003 1.88095 A18 1.88099 0.00000 0.00000 -0.00003 -0.00003 1.88095 A19 1.88099 0.00000 0.00000 -0.00003 -0.00003 1.88095 A20 1.88099 0.00000 0.00000 -0.00003 -0.00003 1.88095 A21 2.06920 0.00002 0.00000 0.00002 0.00002 2.06922 A22 1.85212 0.00003 0.00000 0.00041 0.00041 1.85253 A23 1.88474 -0.00002 0.00000 -0.00016 -0.00016 1.88458 A24 1.88474 -0.00002 0.00000 -0.00016 -0.00016 1.88458 A25 2.02503 -0.00003 0.00000 -0.00009 -0.00009 2.02494 A26 1.88676 0.00003 0.00000 0.00024 0.00024 1.88700 A27 1.88676 0.00003 0.00000 0.00024 0.00024 1.88700 A28 1.90422 -0.00002 0.00000 -0.00021 -0.00021 1.90401 A29 1.90422 -0.00002 0.00000 -0.00021 -0.00021 1.90401 A30 1.84886 0.00001 0.00000 0.00005 0.00005 1.84891 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14458 -0.00002 0.00000 -0.00015 -0.00015 2.14443 D7 -2.14458 0.00002 0.00000 0.00015 0.00015 -2.14443 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.99701 -0.00002 0.00000 -0.00015 -0.00015 -0.99716 D10 0.99701 0.00002 0.00000 0.00015 0.00015 0.99716 D11 2.14458 -0.00002 0.00000 -0.00015 -0.00015 2.14443 D12 -2.14458 0.00002 0.00000 0.00015 0.00015 -2.14443 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.99701 -0.00002 0.00000 -0.00015 -0.00015 -0.99716 D15 0.99701 0.00002 0.00000 0.00015 0.00015 0.99716 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.14370 0.00000 0.00000 0.00016 0.00016 -2.14354 D18 2.14370 0.00000 0.00000 -0.00016 -0.00016 2.14354 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00409 0.00000 0.00000 0.00007 0.00007 2.00417 D21 0.00831 -0.00001 0.00000 -0.00025 -0.00025 0.00806 D22 -2.13539 -0.00001 0.00000 -0.00009 -0.00009 -2.13548 D23 -0.00831 0.00001 0.00000 0.00025 0.00025 -0.00806 D24 -2.00409 0.00000 0.00000 -0.00007 -0.00007 -2.00417 D25 2.13539 0.00001 0.00000 0.00009 0.00009 2.13548 D26 -2.14557 0.00002 0.00000 0.00022 0.00022 -2.14535 D27 2.14557 -0.00002 0.00000 -0.00022 -0.00022 2.14535 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99204 -0.00003 0.00000 -0.00044 -0.00044 -1.99249 D31 2.14557 -0.00002 0.00000 -0.00022 -0.00022 2.14535 D32 1.99204 0.00003 0.00000 0.00044 0.00044 1.99249 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.14557 0.00002 0.00000 0.00022 0.00022 -2.14535 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.13539 -0.00001 0.00000 -0.00009 -0.00009 -2.13548 D37 2.13539 0.00001 0.00000 0.00009 0.00009 2.13548 D38 2.14370 0.00000 0.00000 -0.00016 -0.00016 2.14354 D39 0.00831 -0.00001 0.00000 -0.00025 -0.00025 0.00806 D40 -2.00409 0.00000 0.00000 -0.00007 -0.00007 -2.00417 D41 -2.14370 0.00000 0.00000 0.00016 0.00016 -2.14354 D42 2.00409 0.00000 0.00000 0.00007 0.00007 2.00417 D43 -0.00831 0.00001 0.00000 0.00025 0.00025 -0.00806 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.347426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3126 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5044 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5044 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0864 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0864 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5571 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0826 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5677 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0826 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5571 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0864 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3727 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.4177 -DE/DX = 0.0 ! ! A3 A(3,1,14) 115.2096 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.3727 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.4177 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.2096 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.1035 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.1035 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.0259 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.932 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.1038 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.1038 -DE/DX = 0.0 ! ! A13 A(5,8,9) 107.9875 -DE/DX = 0.0 ! ! A14 A(5,8,10) 107.9875 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.5564 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.1187 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.7726 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.7726 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.7726 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.7726 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.5564 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1187 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.9875 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.9875 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.0259 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.1035 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.1035 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.1038 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.1038 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.932 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 122.8753 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -122.8753 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -57.1247 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 57.1247 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 122.8753 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -122.8753 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -57.1247 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 57.1247 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 180.0 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -122.8249 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 122.8249 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 114.826 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.4759 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -122.349 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.4759 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -114.826 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 122.349 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -122.9322 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 122.9322 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -114.1356 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 122.9322 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 114.1356 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -122.9322 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.349 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.349 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.8249 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.4759 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -114.826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -122.8249 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 114.826 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RHF|3-21G|C6H10|PTF11|13-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.,0.6563,1.332266|C,0.,-0.6563,1.332266|H,0., 1.183939,2.26972|H,0.,-1.183939,2.26972|C,0.,-1.528168,0.106231|H,0.86 7263,-2.180612,0.15596|H,-0.867263,-2.180612,0.15596|C,0.,-0.783825,-1 .261466|H,-0.865248,-1.114266,-1.82191|H,0.865248,-1.114266,-1.82191|C ,0.,0.783825,-1.261466|H,-0.865248,1.114266,-1.82191|H,0.865248,1.1142 66,-1.82191|C,0.,1.528168,0.106231|H,-0.867263,2.180612,0.15596|H,0.86 7263,2.180612,0.15596||Version=EM64W-G09RevD.01|State=1-A1|HF=-231.710 5887|RMSD=5.247e-010|RMSF=3.106e-005|ZeroPoint=0.1572509|Thermal=0.161 3804|Dipole=0.,0.,-0.1093349|DipoleDeriv=-0.2453503,0.,0.,0.,0.0620019 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:22:21 2014.