Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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. 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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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=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; --------- boat 631g --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37126 1.16167 -1.06978 C -0.37126 -0.18212 -1.3902 C 0.6913 -1.00469 -1.06978 C 0.6913 -1.00469 1.06978 C -0.37126 -0.18212 1.3902 C -0.37126 1.16167 1.06978 H -1.24123 1.7566 -1.27579 H -1.32442 -0.64969 -1.5673 H -1.32442 -0.64969 1.5673 H 0.55743 1.70102 1.09626 H -1.24123 1.7566 1.27579 H 0.55743 1.70102 -1.09626 H 0.62936 -2.0568 -1.27611 H 1.68617 -0.60025 -1.09585 H 1.68617 -0.60025 1.09585 H 0.62936 -2.0568 1.27611 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1925 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4114 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6302 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.859 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0596 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4121 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6741 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.696 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4339 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4292 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.412 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6314 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8511 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0771 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3909 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6819 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.412 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3909 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0771 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8511 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6314 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6819 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.696 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4292 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4339 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4114 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4121 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0596 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.859 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6302 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6741 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.5879 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.5879 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6091 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.6911 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8304 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9447 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4232 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.5351 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9434 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3665 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3665 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4868 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1467 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.4868 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) -106.1705 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) 102.8555 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.6914 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 175.9678 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -34.5073 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -93.8311 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) 17.4453 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) 166.9702 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) -120.1324 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 124.3755 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) -124.3755 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) 115.4921 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 120.1324 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -115.4921 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) 106.1574 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) -102.8658 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.6914 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 93.8311 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) 34.5073 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) -166.9702 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -175.9678 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) -17.4453 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) -106.1574 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) 102.8658 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.6911 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -34.5351 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 175.9447 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -93.8304 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) 166.9434 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) 17.4232 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) 106.1705 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) -102.8555 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371260 1.161666 -1.069784 2 6 0 -0.371260 -0.182122 -1.390203 3 6 0 0.691303 -1.004689 -1.069779 4 6 0 0.691303 -1.004689 1.069779 5 6 0 -0.371260 -0.182122 1.390203 6 6 0 -0.371260 1.161666 1.069784 7 1 0 -1.241232 1.756601 -1.275788 8 1 0 -1.324422 -0.649692 -1.567299 9 1 0 -1.324422 -0.649692 1.567299 10 1 0 0.557427 1.701019 1.096257 11 1 0 -1.241232 1.756601 1.275788 12 1 0 0.557427 1.701019 -1.096257 13 1 0 0.629364 -2.056798 -1.276114 14 1 0 1.686166 -0.600254 -1.095854 15 1 0 1.686166 -0.600254 1.095854 16 1 0 0.629364 -2.056798 1.276114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412910 1.381423 0.000000 4 C 3.224882 2.803064 2.139558 0.000000 5 C 2.803088 2.780406 2.803064 1.381423 0.000000 6 C 2.139568 2.803088 3.224882 2.412910 1.381461 7 H 1.073889 2.128048 3.376663 4.106227 3.409253 8 H 2.106432 1.076338 2.106347 3.338166 3.142285 9 H 3.338224 3.142285 3.338166 2.106347 1.076338 10 H 2.417663 3.254407 3.468500 2.709147 2.120161 11 H 2.571480 3.409253 4.106227 3.376663 2.128048 12 H 1.074273 2.120161 2.709147 3.468500 3.254407 13 H 3.376734 2.128068 1.073939 2.571767 3.409531 14 H 2.708882 2.120018 1.074244 2.417289 3.253969 15 H 3.468047 3.253969 2.417289 1.074244 2.120018 16 H 4.106458 3.409531 2.571767 1.073939 2.128068 6 7 8 9 10 6 C 0.000000 7 H 2.571480 0.000000 8 H 3.338224 2.425313 0.000000 9 H 2.106432 3.725629 3.134598 0.000000 10 H 1.074273 2.977392 4.020165 3.047799 0.000000 11 H 1.073889 2.551576 3.725629 2.425313 1.808451 12 H 2.417663 1.808451 3.047799 4.020165 2.192514 13 H 4.106458 4.247486 2.425287 3.725886 4.444604 14 H 3.468047 3.762552 3.047679 4.019760 3.372723 15 H 2.708882 4.443997 4.019760 3.047679 2.563183 16 H 3.376734 4.955133 3.725886 2.425287 3.762806 11 12 13 14 15 11 H 0.000000 12 H 2.977392 0.000000 13 H 4.955133 3.762806 0.000000 14 H 4.443997 2.563183 1.808548 0.000000 15 H 3.762552 3.372723 2.977345 2.191708 0.000000 16 H 4.247486 4.444604 2.552228 2.977345 1.808548 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371260 1.161666 1.069784 2 6 0 0.371260 -0.182122 1.390203 3 6 0 -0.691303 -1.004689 1.069779 4 6 0 -0.691303 -1.004689 -1.069779 5 6 0 0.371260 -0.182122 -1.390203 6 6 0 0.371260 1.161666 -1.069784 7 1 0 1.241232 1.756601 1.275788 8 1 0 1.324422 -0.649692 1.567299 9 1 0 1.324422 -0.649692 -1.567299 10 1 0 -0.557427 1.701019 -1.096257 11 1 0 1.241232 1.756601 -1.275788 12 1 0 -0.557427 1.701019 1.096257 13 1 0 -0.629364 -2.056798 1.276114 14 1 0 -1.686166 -0.600254 1.095854 15 1 0 -1.686166 -0.600254 -1.095854 16 1 0 -0.629364 -2.056798 -1.276114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349324 3.7589676 2.3800086 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8335364120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472901 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.26D-02 1.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.51D-02 5.60D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.81D-04 3.25D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.78D-06 2.31D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.49D-09 9.04D-06. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.38D-12 3.69D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 5.99D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 150 with 27 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17905 -10.17905 -10.16592 Alpha occ. eigenvalues -- -10.16590 -0.80360 -0.75961 -0.69103 -0.63897 Alpha occ. eigenvalues -- -0.56784 -0.52633 -0.48258 -0.45114 -0.43957 Alpha occ. eigenvalues -- -0.39942 -0.38165 -0.37376 -0.35303 -0.34425 Alpha occ. eigenvalues -- -0.33456 -0.23471 -0.20694 Alpha virt. eigenvalues -- 0.00091 0.02227 0.09749 0.11808 0.13193 Alpha virt. eigenvalues -- 0.14515 0.14699 0.17896 0.18955 0.19807 Alpha virt. eigenvalues -- 0.20297 0.23945 0.24197 0.26933 0.33058 Alpha virt. eigenvalues -- 0.36956 0.41465 0.48187 0.50547 0.54237 Alpha virt. eigenvalues -- 0.55707 0.55985 0.57930 0.61228 0.62068 Alpha virt. eigenvalues -- 0.64042 0.65000 0.67846 0.72219 0.74160 Alpha virt. eigenvalues -- 0.78721 0.80562 0.84650 0.86295 0.88309 Alpha virt. eigenvalues -- 0.88545 0.89230 0.90470 0.91756 0.93637 Alpha virt. eigenvalues -- 0.95230 0.96986 0.99359 1.02526 1.13170 Alpha virt. eigenvalues -- 1.15354 1.22100 1.24525 1.29244 1.42478 Alpha virt. eigenvalues -- 1.52194 1.55566 1.56349 1.63376 1.66415 Alpha virt. eigenvalues -- 1.73473 1.77611 1.82361 1.86826 1.91850 Alpha virt. eigenvalues -- 1.97167 2.03304 2.05880 2.07573 2.10103 Alpha virt. eigenvalues -- 2.10207 2.17885 2.19739 2.27041 2.27225 Alpha virt. eigenvalues -- 2.32457 2.33678 2.38825 2.52132 2.53104 Alpha virt. eigenvalues -- 2.59513 2.61027 2.77409 2.82972 2.87278 Alpha virt. eigenvalues -- 2.92557 4.14214 4.27743 4.31841 4.40351 Alpha virt. eigenvalues -- 4.43182 4.54711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096464 0.575863 -0.041969 -0.025129 -0.029072 0.108937 2 C 0.575863 4.718097 0.575895 -0.029062 -0.050039 -0.029072 3 C -0.041969 0.575895 5.096421 0.108980 -0.029062 -0.025129 4 C -0.025129 -0.029062 0.108980 5.096421 0.575895 -0.041969 5 C -0.029072 -0.050039 -0.029062 0.575895 4.718097 0.575863 6 C 0.108937 -0.029072 -0.025129 -0.041969 0.575863 5.096464 7 H 0.366578 -0.025945 0.005723 0.000257 0.000409 -0.008885 8 H -0.056229 0.380620 -0.056234 0.000433 -0.001404 0.000436 9 H 0.000436 -0.001404 0.000433 -0.056234 0.380620 -0.056229 10 H -0.014700 -0.001677 0.001408 -0.009723 -0.035273 0.372685 11 H -0.008885 0.000409 0.000257 0.005723 -0.025945 0.366578 12 H 0.372685 -0.035273 -0.009723 0.001408 -0.001677 -0.014700 13 H 0.005723 -0.025943 0.366582 -0.008877 0.000409 0.000257 14 H -0.009725 -0.035291 0.372683 -0.014726 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014726 0.372683 -0.035291 -0.009725 16 H 0.000257 0.000409 -0.008877 0.366582 -0.025943 0.005723 7 8 9 10 11 12 1 C 0.366578 -0.056229 0.000436 -0.014700 -0.008885 0.372685 2 C -0.025945 0.380620 -0.001404 -0.001677 0.000409 -0.035273 3 C 0.005723 -0.056234 0.000433 0.001408 0.000257 -0.009723 4 C 0.000257 0.000433 -0.056234 -0.009723 0.005723 0.001408 5 C 0.000409 -0.001404 0.380620 -0.035273 -0.025945 -0.001677 6 C -0.008885 0.000436 -0.056229 0.372685 0.366578 -0.014700 7 H 0.567335 -0.007539 0.000077 0.001116 -0.002168 -0.042052 8 H -0.007539 0.619762 -0.000457 -0.000072 0.000077 0.006188 9 H 0.000077 -0.000457 0.619762 0.006188 -0.007539 -0.000072 10 H 0.001116 -0.000072 0.006188 0.574888 -0.042052 -0.005140 11 H -0.002168 0.000077 -0.007539 -0.042052 0.567335 0.001116 12 H -0.042052 0.006188 -0.000072 -0.005140 0.001116 0.574888 13 H -0.000240 -0.007539 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006191 -0.000072 -0.000226 -0.000011 0.005318 15 H -0.000011 -0.000072 0.006191 0.005318 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007539 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005723 -0.009725 0.001411 0.000257 2 C -0.025943 -0.035291 -0.001679 0.000409 3 C 0.366582 0.372683 -0.014726 -0.008877 4 C -0.008877 -0.014726 0.372683 0.366582 5 C 0.000409 -0.001679 -0.035291 -0.025943 6 C 0.000257 0.001411 -0.009725 0.005723 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007539 0.006191 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006191 -0.007539 10 H -0.000011 -0.000226 0.005318 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005318 -0.000226 -0.000011 13 H 0.567312 -0.042042 0.001117 -0.002169 14 H -0.042042 0.574928 -0.005146 0.001117 15 H 0.001117 -0.005146 0.574928 -0.042042 16 H -0.002169 0.001117 -0.042042 0.567312 Mulliken charges: 1 1 C -0.342643 2 C -0.015906 3 C -0.342662 4 C -0.342662 5 C -0.015906 6 C -0.342643 7 H 0.145403 8 H 0.115761 9 H 0.115761 10 H 0.147326 11 H 0.145403 12 H 0.147326 13 H 0.145398 14 H 0.147325 15 H 0.147325 16 H 0.145398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049915 2 C 0.099854 3 C -0.049940 4 C -0.049940 5 C 0.099854 6 C -0.049915 APT charges: 1 1 C -0.861634 2 C -0.424719 3 C -0.861573 4 C -0.861573 5 C -0.424719 6 C -0.861634 7 H 0.496062 8 H 0.399886 9 H 0.399886 10 H 0.378002 11 H 0.496062 12 H 0.378002 13 H 0.496177 14 H 0.377800 15 H 0.377800 16 H 0.496177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012430 2 C -0.024833 3 C 0.012403 4 C 0.012403 5 C -0.024833 6 C 0.012430 Electronic spatial extent (au): = 585.5558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= 0.0251 Z= 0.0000 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4871 YY= -35.5230 ZZ= -42.6480 XY= -0.0239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3989 YY= 2.3630 ZZ= -4.7620 XY= -0.0239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0107 YYY= -1.5984 ZZZ= 0.0000 XYY= 0.3946 XXY= 1.4107 XXZ= 0.0000 XZZ= 1.9410 YZZ= -0.9536 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.1046 YYYY= -270.7161 ZZZZ= -413.3692 XXXY= -43.9356 XXXZ= 0.0000 YYYX= -42.3614 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6989 XXZZ= -83.3591 YYZZ= -108.0489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9535 N-N= 2.288335364120D+02 E-N=-1.000086926910D+03 KE= 2.325257666292D+02 Symmetry A' KE= 1.161682769706D+02 Symmetry A" KE= 1.163574896586D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.118 21.201 122.949 0.000 0.000 117.781 Calling FoFJK, ICntrl= 100147 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 -0.001868445 0.001449313 0.002643590 2 6 0.001867816 0.000891953 -0.009551422 3 6 -0.000006293 -0.002396893 0.002431801 4 6 -0.000006293 -0.002396893 -0.002431801 5 6 0.001867816 0.000891953 0.009551422 6 6 -0.001868445 0.001449313 -0.002643590 7 1 -0.007072249 0.005755821 -0.002888320 8 1 -0.009220852 -0.004497504 -0.001006716 9 1 -0.009220852 -0.004497504 0.001006716 10 1 0.007569496 0.004871263 0.000749370 11 1 -0.007072249 0.005755821 0.002888320 12 1 0.007569496 0.004871263 -0.000749370 13 1 0.000225172 -0.009084159 -0.002862546 14 1 0.008505355 0.003010206 -0.000707215 15 1 0.008505355 0.003010206 0.000707215 16 1 0.000225172 -0.009084159 0.002862546 ------------------------------------------------------------------- Cartesian Forces: Max 0.009551422 RMS 0.004880932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012975612 RMS 0.003919883 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03100 0.00194 0.00576 0.00802 0.01034 Eigenvalues --- 0.01107 0.01237 0.01528 0.02300 0.02575 Eigenvalues --- 0.02674 0.02723 0.02810 0.02834 0.03104 Eigenvalues --- 0.04173 0.04591 0.05263 0.05334 0.05431 Eigenvalues --- 0.05989 0.06168 0.06785 0.07149 0.09785 Eigenvalues --- 0.12172 0.12370 0.17203 0.32742 0.33751 Eigenvalues --- 0.37591 0.37977 0.38537 0.38739 0.38799 Eigenvalues --- 0.38823 0.38845 0.39092 0.40207 0.42230 Eigenvalues --- 0.46039 0.54880 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D53 D34 1 0.51104 -0.50899 0.15731 -0.15731 0.15664 D44 D50 D6 D24 D40 1 -0.15664 0.11676 -0.11676 -0.11616 0.11616 RFO step: Lambda0=2.457044555D-07 Lambda=-4.83610901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02524030 RMS(Int)= 0.00011281 Iteration 2 RMS(Cart)= 0.00009249 RMS(Int)= 0.00004758 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004758 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 0.01297 0.00000 0.02239 0.02239 2.63298 R2 4.04320 0.00515 0.00000 0.08599 0.08610 4.12929 R3 2.02936 0.00947 0.00000 0.02378 0.02378 2.05314 R4 2.03008 0.00898 0.00000 0.02276 0.02277 2.05285 R5 2.61051 0.01298 0.00000 0.02290 0.02290 2.63341 R6 2.03398 0.01029 0.00000 0.02644 0.02644 2.06043 R7 4.04318 0.00525 0.00000 0.08328 0.08337 4.12655 R8 2.02945 0.00944 0.00000 0.02369 0.02369 2.05314 R9 2.03003 0.00900 0.00000 0.02283 0.02284 2.05286 R10 2.61051 0.01298 0.00000 0.02290 0.02290 2.63341 R11 2.03003 0.00900 0.00000 0.02283 0.02284 2.05286 R12 2.02945 0.00944 0.00000 0.02369 0.02369 2.05314 R13 2.61058 0.01297 0.00000 0.02239 0.02239 2.63298 R14 2.03398 0.01029 0.00000 0.02644 0.02644 2.06043 R15 2.03008 0.00898 0.00000 0.02276 0.02277 2.05285 R16 2.02936 0.00947 0.00000 0.02378 0.02378 2.05314 R17 4.14325 0.00114 0.00000 0.03962 0.03952 4.18277 R18 4.14173 0.00115 0.00000 0.03896 0.03887 4.18059 A1 1.80487 0.00075 0.00000 0.00554 0.00547 1.81034 A2 2.08794 -0.00009 0.00000 0.00028 0.00018 2.08812 A3 2.07448 0.00007 0.00000 0.00004 0.00004 2.07452 A4 1.76382 0.00085 0.00000 0.01500 0.01496 1.77878 A5 1.59544 -0.00110 0.00000 -0.01170 -0.01162 1.58382 A6 2.00144 -0.00028 0.00000 -0.00544 -0.00539 1.99605 A7 2.12400 0.00018 0.00000 0.00606 0.00602 2.13001 A8 2.04961 -0.00028 0.00000 -0.00465 -0.00465 2.04496 A9 2.04953 -0.00024 0.00000 -0.00443 -0.00443 2.04510 A10 1.80488 0.00073 0.00000 0.00603 0.00595 1.81083 A11 2.08796 -0.00008 0.00000 0.00017 0.00007 2.08803 A12 2.07434 0.00008 0.00000 -0.00017 -0.00018 2.07417 A13 1.76413 0.00085 0.00000 0.01497 0.01493 1.77906 A14 1.59507 -0.00112 0.00000 -0.01119 -0.01111 1.58396 A15 2.00158 -0.00028 0.00000 -0.00561 -0.00558 1.99600 A16 1.80488 0.00073 0.00000 0.00603 0.00595 1.81083 A17 1.59507 -0.00112 0.00000 -0.01119 -0.01111 1.58396 A18 1.76413 0.00085 0.00000 0.01497 0.01493 1.77906 A19 2.07434 0.00008 0.00000 -0.00017 -0.00018 2.07417 A20 2.08796 -0.00008 0.00000 0.00017 0.00007 2.08803 A21 2.00158 -0.00028 0.00000 -0.00561 -0.00558 1.99600 A22 2.12400 0.00018 0.00000 0.00606 0.00602 2.13001 A23 2.04953 -0.00024 0.00000 -0.00443 -0.00443 2.04510 A24 2.04961 -0.00028 0.00000 -0.00465 -0.00465 2.04496 A25 1.80487 0.00075 0.00000 0.00554 0.00547 1.81034 A26 1.59544 -0.00110 0.00000 -0.01170 -0.01162 1.58382 A27 1.76382 0.00085 0.00000 0.01500 0.01496 1.77878 A28 2.07448 0.00007 0.00000 0.00004 0.00004 2.07452 A29 2.08794 -0.00009 0.00000 0.00028 0.00018 2.08812 A30 2.00144 -0.00028 0.00000 -0.00544 -0.00539 1.99605 A31 1.54615 0.00110 0.00000 0.01170 0.01162 1.55777 A32 1.54615 0.00110 0.00000 0.01170 0.01162 1.55777 A33 1.54652 0.00112 0.00000 0.01119 0.01111 1.55763 A34 1.54652 0.00112 0.00000 0.01119 0.01111 1.55763 D1 -1.12907 0.00164 0.00000 0.01562 0.01561 -1.11347 D2 1.63765 0.00060 0.00000 0.00553 0.00550 1.64315 D3 -3.07081 0.00010 0.00000 -0.00709 -0.00707 -3.07788 D4 -0.30409 -0.00094 0.00000 -0.01719 -0.01717 -0.32127 D5 0.60275 0.00080 0.00000 0.00504 0.00506 0.60781 D6 -2.91371 -0.00024 0.00000 -0.00506 -0.00505 -2.91876 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09696 -0.00012 0.00000 -0.00242 -0.00245 2.09451 D9 -2.17060 -0.00056 0.00000 -0.00887 -0.00895 -2.17956 D10 2.17060 0.00056 0.00000 0.00887 0.00895 2.17956 D11 -2.01563 0.00044 0.00000 0.00644 0.00651 -2.00912 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09696 0.00012 0.00000 0.00242 0.00245 -2.09451 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01563 -0.00044 0.00000 -0.00644 -0.00651 2.00912 D16 -1.85302 -0.00024 0.00000 0.00038 0.00041 -1.85262 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.79517 0.00038 0.00000 0.01034 0.01038 1.80554 D19 1.12908 -0.00165 0.00000 -0.01538 -0.01536 1.11371 D20 3.07122 -0.00012 0.00000 0.00760 0.00757 3.07879 D21 -0.60227 -0.00079 0.00000 -0.00562 -0.00564 -0.60791 D22 -1.63766 -0.00060 0.00000 -0.00524 -0.00521 -1.64287 D23 0.30448 0.00093 0.00000 0.01774 0.01772 0.32220 D24 2.91418 0.00027 0.00000 0.00452 0.00451 2.91869 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09671 0.00012 0.00000 0.00242 0.00244 -2.09426 D27 2.17076 0.00056 0.00000 0.00894 0.00903 2.17979 D28 -2.17076 -0.00056 0.00000 -0.00894 -0.00903 -2.17979 D29 2.01572 -0.00044 0.00000 -0.00652 -0.00658 2.00914 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09671 -0.00012 0.00000 -0.00242 -0.00244 2.09426 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.01572 0.00044 0.00000 0.00652 0.00658 -2.00914 D34 1.85280 0.00021 0.00000 0.00045 0.00041 1.85321 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.79535 -0.00037 0.00000 -0.01052 -0.01057 -1.80591 D37 -1.12908 0.00165 0.00000 0.01538 0.01536 -1.11371 D38 1.63766 0.00060 0.00000 0.00524 0.00521 1.64287 D39 0.60227 0.00079 0.00000 0.00562 0.00564 0.60791 D40 -2.91418 -0.00027 0.00000 -0.00452 -0.00451 -2.91869 D41 -3.07122 0.00012 0.00000 -0.00760 -0.00757 -3.07879 D42 -0.30448 -0.00093 0.00000 -0.01774 -0.01772 -0.32220 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85280 -0.00021 0.00000 -0.00045 -0.00041 -1.85321 D45 1.79535 0.00037 0.00000 0.01052 0.01057 1.80591 D46 1.12907 -0.00164 0.00000 -0.01562 -0.01561 1.11347 D47 -0.60275 -0.00080 0.00000 -0.00504 -0.00506 -0.60781 D48 3.07081 -0.00010 0.00000 0.00709 0.00707 3.07788 D49 -1.63765 -0.00060 0.00000 -0.00553 -0.00550 -1.64315 D50 2.91371 0.00024 0.00000 0.00506 0.00505 2.91876 D51 0.30409 0.00094 0.00000 0.01719 0.01717 0.32127 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85302 0.00024 0.00000 -0.00038 -0.00041 1.85262 D54 -1.79517 -0.00038 0.00000 -0.01034 -0.01038 -1.80554 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012976 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.079501 0.001800 NO RMS Displacement 0.025251 0.001200 NO Predicted change in Energy=-2.493414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378337 1.172092 -1.092564 2 6 0 -0.369864 -0.181410 -1.423134 3 6 0 0.695258 -1.016703 -1.091838 4 6 0 0.695258 -1.016703 1.091838 5 6 0 -0.369864 -0.181410 1.423134 6 6 0 -0.378337 1.172092 1.092564 7 1 0 -1.254214 1.774531 -1.316910 8 1 0 -1.334424 -0.654445 -1.609369 9 1 0 -1.334424 -0.654445 1.609369 10 1 0 0.558882 1.721191 1.106714 11 1 0 -1.254214 1.774531 1.316910 12 1 0 0.558882 1.721191 -1.106714 13 1 0 0.635703 -2.078032 -1.316481 14 1 0 1.703082 -0.611493 -1.106138 15 1 0 1.703082 -0.611493 1.106138 16 1 0 0.635703 -2.078032 1.316481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.437916 1.393541 0.000000 4 C 3.273384 2.856096 2.183675 0.000000 5 C 2.856707 2.846267 2.856096 1.393541 0.000000 6 C 2.185128 2.856707 3.273384 2.437916 1.393311 7 H 1.086473 2.149200 3.412050 4.170551 3.480750 8 H 2.125423 1.090331 2.125718 3.398140 3.217174 9 H 3.398644 3.217174 3.398140 2.125718 1.090331 10 H 2.452899 3.298877 3.514014 2.741329 2.140697 11 H 2.633564 3.480750 4.170551 3.412050 2.149200 12 H 1.086320 2.140697 2.741329 3.514014 3.298877 13 H 3.411997 2.149353 1.086476 2.632482 3.480493 14 H 2.741107 2.140693 1.086328 2.451734 3.298377 15 H 3.513940 3.298377 2.451734 1.086328 2.140693 16 H 4.170741 3.480493 2.632482 1.086476 2.149353 6 7 8 9 10 6 C 0.000000 7 H 2.633564 0.000000 8 H 3.398644 2.447833 0.000000 9 H 2.125423 3.803875 3.218738 0.000000 10 H 1.086320 3.027229 4.074968 3.079110 0.000000 11 H 1.086473 2.633820 3.803875 2.447833 1.826019 12 H 2.452899 1.826019 3.079110 4.074968 2.213428 13 H 4.170741 4.291158 2.448221 3.803761 4.506870 14 H 3.513940 3.805672 3.079209 4.074587 3.412817 15 H 2.741107 4.506648 4.074587 3.079209 2.598194 16 H 3.411997 5.034757 3.803761 2.448221 3.805786 11 12 13 14 15 11 H 0.000000 12 H 3.027229 0.000000 13 H 5.034757 3.805786 0.000000 14 H 4.506648 2.598194 1.826000 0.000000 15 H 3.805672 3.412817 3.026403 2.212275 0.000000 16 H 4.291158 4.506870 2.632961 3.026403 1.826000 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176903 1.218936 1.092564 2 6 0 0.411537 0.000012 1.423134 3 6 0 -0.176903 -1.218979 1.091838 4 6 0 -0.176903 -1.218979 -1.091838 5 6 0 0.411537 0.000012 -1.423134 6 6 0 -0.176903 1.218936 -1.092564 7 1 0 0.344173 2.145528 1.316910 8 1 0 1.485845 0.000082 1.609369 9 1 0 1.485845 0.000082 -1.609369 10 1 0 -1.260162 1.299198 -1.106714 11 1 0 0.344173 2.145528 -1.316910 12 1 0 -1.260162 1.299198 1.106714 13 1 0 0.343948 -2.145629 1.316481 14 1 0 -1.260186 -1.298996 1.106138 15 1 0 -1.260186 -1.298996 -1.106138 16 1 0 0.343948 -2.145629 -1.316481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498193 3.6123875 2.3003747 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7467324326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974119 0.000000 0.000000 -0.226037 Ang= -26.13 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543050086 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0101 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 -0.000239474 -0.000099636 -0.000441864 2 6 0.000425131 0.000240247 -0.000670072 3 6 -0.000210776 -0.000126790 -0.000282784 4 6 -0.000210776 -0.000126790 0.000282784 5 6 0.000425131 0.000240247 0.000670072 6 6 -0.000239474 -0.000099636 0.000441864 7 1 -0.000265780 0.000287253 -0.000278608 8 1 -0.000465667 -0.000242071 -0.000013325 9 1 -0.000465667 -0.000242071 0.000013325 10 1 0.000324898 0.000212190 0.000160012 11 1 -0.000265780 0.000287253 0.000278608 12 1 0.000324898 0.000212190 -0.000160012 13 1 0.000064255 -0.000384788 -0.000280293 14 1 0.000367414 0.000113594 -0.000211436 15 1 0.000367414 0.000113594 0.000211436 16 1 0.000064255 -0.000384788 0.000280293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670072 RMS 0.000302516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925791 RMS 0.000219054 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03102 0.00194 0.00576 0.00782 0.01042 Eigenvalues --- 0.01107 0.01237 0.01527 0.02300 0.02574 Eigenvalues --- 0.02674 0.02724 0.02810 0.02834 0.03104 Eigenvalues --- 0.04173 0.04591 0.05263 0.05334 0.05415 Eigenvalues --- 0.05988 0.06133 0.06784 0.06933 0.09784 Eigenvalues --- 0.12171 0.12370 0.17184 0.32741 0.33751 Eigenvalues --- 0.37591 0.37840 0.38535 0.38739 0.38799 Eigenvalues --- 0.38816 0.38823 0.38876 0.40206 0.42226 Eigenvalues --- 0.46036 0.54634 Eigenvectors required to have negative eigenvalues: R2 R7 D16 D53 D44 1 0.51525 -0.50853 0.15675 -0.15675 -0.15572 D34 D6 D50 D24 D40 1 0.15572 -0.11674 0.11674 -0.11596 0.11596 RFO step: Lambda0=2.384755332D-07 Lambda=-7.41161524D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565396 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 ClnCor: largest displacement from symmetrization is 9.58D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00047 0.00000 0.00010 0.00010 2.63307 R2 4.12929 0.00093 0.00000 0.03364 0.03365 4.16294 R3 2.05314 0.00043 0.00000 0.00107 0.00107 2.05420 R4 2.05285 0.00039 0.00000 0.00109 0.00109 2.05394 R5 2.63341 0.00049 0.00000 -0.00044 -0.00044 2.63297 R6 2.06043 0.00052 0.00000 0.00158 0.00158 2.06201 R7 4.12655 0.00085 0.00000 0.03701 0.03701 4.16356 R8 2.05314 0.00043 0.00000 0.00106 0.00106 2.05420 R9 2.05286 0.00038 0.00000 0.00107 0.00107 2.05393 R10 2.63341 0.00049 0.00000 -0.00044 -0.00044 2.63297 R11 2.05286 0.00038 0.00000 0.00107 0.00107 2.05393 R12 2.05314 0.00043 0.00000 0.00106 0.00106 2.05420 R13 2.63298 0.00047 0.00000 0.00010 0.00010 2.63307 R14 2.06043 0.00052 0.00000 0.00158 0.00158 2.06201 R15 2.05285 0.00039 0.00000 0.00109 0.00109 2.05394 R16 2.05314 0.00043 0.00000 0.00107 0.00107 2.05420 R17 4.18277 0.00028 0.00000 0.01994 0.01994 4.20271 R18 4.18059 0.00028 0.00000 0.02223 0.02223 4.20282 A1 1.81034 0.00007 0.00000 -0.00344 -0.00343 1.80690 A2 2.08812 -0.00002 0.00000 0.00128 0.00127 2.08940 A3 2.07452 0.00001 0.00000 0.00112 0.00111 2.07563 A4 1.77878 0.00014 0.00000 0.00061 0.00061 1.77939 A5 1.58382 -0.00016 0.00000 -0.00334 -0.00334 1.58048 A6 1.99605 -0.00002 0.00000 0.00082 0.00082 1.99686 A7 2.13001 0.00005 0.00000 0.00379 0.00378 2.13379 A8 2.04496 -0.00003 0.00000 -0.00046 -0.00047 2.04449 A9 2.04510 -0.00005 0.00000 -0.00063 -0.00064 2.04446 A10 1.81083 0.00009 0.00000 -0.00405 -0.00404 1.80679 A11 2.08803 -0.00003 0.00000 0.00143 0.00142 2.08945 A12 2.07417 0.00000 0.00000 0.00156 0.00155 2.07571 A13 1.77906 0.00014 0.00000 0.00022 0.00022 1.77928 A14 1.58396 -0.00014 0.00000 -0.00361 -0.00360 1.58036 A15 1.99600 -0.00003 0.00000 0.00091 0.00090 1.99690 A16 1.81083 0.00009 0.00000 -0.00405 -0.00404 1.80679 A17 1.58396 -0.00014 0.00000 -0.00361 -0.00360 1.58036 A18 1.77906 0.00014 0.00000 0.00022 0.00022 1.77928 A19 2.07417 0.00000 0.00000 0.00156 0.00155 2.07571 A20 2.08803 -0.00003 0.00000 0.00143 0.00142 2.08945 A21 1.99600 -0.00003 0.00000 0.00091 0.00090 1.99690 A22 2.13001 0.00005 0.00000 0.00379 0.00378 2.13379 A23 2.04510 -0.00005 0.00000 -0.00063 -0.00064 2.04446 A24 2.04496 -0.00003 0.00000 -0.00046 -0.00047 2.04449 A25 1.81034 0.00007 0.00000 -0.00344 -0.00343 1.80690 A26 1.58382 -0.00016 0.00000 -0.00334 -0.00334 1.58048 A27 1.77878 0.00014 0.00000 0.00061 0.00061 1.77939 A28 2.07452 0.00001 0.00000 0.00112 0.00111 2.07563 A29 2.08812 -0.00002 0.00000 0.00128 0.00127 2.08940 A30 1.99605 -0.00002 0.00000 0.00082 0.00082 1.99686 A31 1.55777 0.00016 0.00000 0.00334 0.00334 1.56111 A32 1.55777 0.00016 0.00000 0.00334 0.00334 1.56111 A33 1.55763 0.00014 0.00000 0.00361 0.00360 1.56124 A34 1.55763 0.00014 0.00000 0.00361 0.00360 1.56124 D1 -1.11347 0.00021 0.00000 -0.00593 -0.00594 -1.11940 D2 1.64315 0.00010 0.00000 0.00176 0.00177 1.64491 D3 -3.07788 -0.00002 0.00000 -0.00487 -0.00487 -3.08275 D4 -0.32127 -0.00013 0.00000 0.00283 0.00283 -0.31843 D5 0.60781 0.00006 0.00000 -0.01158 -0.01159 0.59623 D6 -2.91876 -0.00005 0.00000 -0.00388 -0.00388 -2.92264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09451 -0.00003 0.00000 -0.00034 -0.00033 2.09418 D9 -2.17956 -0.00007 0.00000 -0.00022 -0.00022 -2.17978 D10 2.17956 0.00007 0.00000 0.00022 0.00022 2.17978 D11 -2.00912 0.00004 0.00000 -0.00011 -0.00011 -2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09451 0.00003 0.00000 0.00034 0.00033 -2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00912 -0.00004 0.00000 0.00011 0.00011 2.00923 D16 -1.85262 0.00001 0.00000 0.00571 0.00571 -1.84691 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80554 0.00008 0.00000 -0.00080 -0.00080 1.80474 D19 1.11371 -0.00020 0.00000 0.00563 0.00564 1.11935 D20 3.07879 0.00002 0.00000 0.00372 0.00372 3.08250 D21 -0.60791 -0.00009 0.00000 0.01181 0.01181 -0.59610 D22 -1.64287 -0.00009 0.00000 -0.00210 -0.00210 -1.64498 D23 0.32220 0.00013 0.00000 -0.00402 -0.00402 0.31818 D24 2.91869 0.00002 0.00000 0.00407 0.00407 2.92276 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09426 0.00002 0.00000 0.00005 0.00004 -2.09422 D27 2.17979 0.00007 0.00000 -0.00005 -0.00005 2.17974 D28 -2.17979 -0.00007 0.00000 0.00005 0.00005 -2.17974 D29 2.00914 -0.00004 0.00000 0.00010 0.00009 2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09426 -0.00002 0.00000 -0.00005 -0.00004 2.09422 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00914 0.00004 0.00000 -0.00010 -0.00009 -2.00923 D34 1.85321 0.00002 0.00000 -0.00648 -0.00648 1.84673 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80591 -0.00008 0.00000 0.00134 0.00134 -1.80457 D37 -1.11371 0.00020 0.00000 -0.00563 -0.00564 -1.11935 D38 1.64287 0.00009 0.00000 0.00210 0.00210 1.64498 D39 0.60791 0.00009 0.00000 -0.01181 -0.01181 0.59610 D40 -2.91869 -0.00002 0.00000 -0.00407 -0.00407 -2.92276 D41 -3.07879 -0.00002 0.00000 -0.00372 -0.00372 -3.08250 D42 -0.32220 -0.00013 0.00000 0.00402 0.00402 -0.31818 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.85321 -0.00002 0.00000 0.00648 0.00648 -1.84673 D45 1.80591 0.00008 0.00000 -0.00134 -0.00134 1.80457 D46 1.11347 -0.00021 0.00000 0.00593 0.00594 1.11940 D47 -0.60781 -0.00006 0.00000 0.01158 0.01159 -0.59623 D48 3.07788 0.00002 0.00000 0.00487 0.00487 3.08275 D49 -1.64315 -0.00010 0.00000 -0.00176 -0.00177 -1.64491 D50 2.91876 0.00005 0.00000 0.00388 0.00388 2.92264 D51 0.32127 0.00013 0.00000 -0.00283 -0.00283 0.31843 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.85262 -0.00001 0.00000 -0.00571 -0.00571 1.84691 D54 -1.80554 -0.00008 0.00000 0.00080 0.00080 -1.80474 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.019161 0.001800 NO RMS Displacement 0.005658 0.001200 NO Predicted change in Energy=-3.711155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378844 1.173235 -1.101466 2 6 0 -0.369908 -0.181440 -1.427399 3 6 0 0.695882 -1.017668 -1.101630 4 6 0 0.695882 -1.017668 1.101630 5 6 0 -0.369908 -0.181440 1.427399 6 6 0 -0.378844 1.173235 1.101466 7 1 0 -1.255133 1.775809 -1.326572 8 1 0 -1.335159 -0.654952 -1.613745 9 1 0 -1.335159 -0.654952 1.613745 10 1 0 0.558904 1.722652 1.111989 11 1 0 -1.255133 1.775809 1.326572 12 1 0 0.558904 1.722652 -1.111989 13 1 0 0.635995 -2.079477 -1.326620 14 1 0 1.704350 -0.612428 -1.112019 15 1 0 1.704350 -0.612428 1.112019 16 1 0 0.635995 -2.079477 1.326620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.440305 1.393309 0.000000 4 C 3.287662 2.869002 2.203259 0.000000 5 C 2.868865 2.854799 2.869002 1.393309 0.000000 6 C 2.202932 2.868865 3.287662 2.440305 1.393362 7 H 1.087037 2.150492 3.414758 4.184033 3.492680 8 H 2.125849 1.091168 2.125783 3.410271 3.225598 9 H 3.410158 3.225598 3.410271 2.125783 1.091168 10 H 2.465891 3.307076 3.525369 2.743761 2.141902 11 H 2.650726 3.492680 4.184033 3.414758 2.150492 12 H 1.086896 2.141902 2.743761 3.525369 3.307076 13 H 3.414781 2.150474 1.087036 2.650929 3.492708 14 H 2.743794 2.141906 1.086893 2.466063 3.307105 15 H 3.525310 3.307105 2.466063 1.086893 2.141906 16 H 4.183974 3.492708 2.650929 1.087036 2.150474 6 7 8 9 10 6 C 0.000000 7 H 2.650726 0.000000 8 H 3.410158 2.448973 0.000000 9 H 2.125849 3.815818 3.227489 0.000000 10 H 1.086896 3.039760 4.082904 3.080947 0.000000 11 H 1.087037 2.653144 3.815818 2.448973 1.827458 12 H 2.465891 1.827458 3.080947 4.082904 2.223979 13 H 4.183974 4.294135 2.448910 3.815818 4.517626 14 H 3.525310 3.808970 3.080934 4.082917 3.422113 15 H 2.743794 4.517626 4.082917 3.080934 2.600893 16 H 3.414781 5.047675 3.815818 2.448910 3.808962 11 12 13 14 15 11 H 0.000000 12 H 3.039760 0.000000 13 H 5.047675 3.808962 0.000000 14 H 4.517626 2.600893 1.827476 0.000000 15 H 3.808970 3.422113 3.039832 2.224038 0.000000 16 H 4.294135 4.517626 2.653240 3.039832 1.827476 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176966 1.220158 1.101466 2 6 0 0.411618 -0.000004 1.427399 3 6 0 -0.176966 -1.220148 1.101630 4 6 0 -0.176966 -1.220148 -1.101630 5 6 0 0.411618 -0.000004 -1.427399 6 6 0 -0.176966 1.220158 -1.101466 7 1 0 0.344387 2.147071 1.326572 8 1 0 1.486757 -0.000019 1.613745 9 1 0 1.486757 -0.000019 -1.613745 10 1 0 -1.260843 1.300433 -1.111989 11 1 0 0.344387 2.147071 -1.326572 12 1 0 -1.260843 1.300433 1.111989 13 1 0 0.344428 -2.147064 1.326620 14 1 0 -1.260838 -1.300460 1.112019 15 1 0 -1.260838 -1.300460 -1.112019 16 1 0 0.344428 -2.147064 -1.326620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421652 3.5746795 2.2833329 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2287226589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091925 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 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 0.000010045 -0.000006980 -0.000055518 2 6 -0.000007575 -0.000015948 -0.000164536 3 6 -0.000006526 0.000015795 -0.000090426 4 6 -0.000006526 0.000015795 0.000090426 5 6 -0.000007575 -0.000015948 0.000164536 6 6 0.000010045 -0.000006980 0.000055518 7 1 0.000031078 -0.000019976 -0.000028210 8 1 0.000019493 0.000012234 0.000017953 9 1 0.000019493 0.000012234 -0.000017953 10 1 -0.000024966 -0.000011868 0.000032463 11 1 0.000031078 -0.000019976 0.000028210 12 1 -0.000024966 -0.000011868 -0.000032463 13 1 0.000003429 0.000037294 -0.000030981 14 1 -0.000024979 -0.000010551 -0.000027192 15 1 -0.000024979 -0.000010551 0.000027192 16 1 0.000003429 0.000037294 0.000030981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164536 RMS 0.000044606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174640 RMS 0.000031694 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03104 0.00194 0.00576 0.00749 0.01038 Eigenvalues --- 0.01107 0.01237 0.01527 0.02300 0.02574 Eigenvalues --- 0.02674 0.02701 0.02810 0.02834 0.03104 Eigenvalues --- 0.04173 0.04591 0.05263 0.05334 0.05373 Eigenvalues --- 0.05987 0.06083 0.06732 0.06784 0.09784 Eigenvalues --- 0.12172 0.12370 0.17098 0.32740 0.33750 Eigenvalues --- 0.37591 0.37847 0.38533 0.38739 0.38799 Eigenvalues --- 0.38819 0.38823 0.38880 0.40206 0.42225 Eigenvalues --- 0.46035 0.54638 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D34 1 -0.51178 0.51155 -0.15667 0.15667 0.15646 D44 D50 D6 D40 D24 1 -0.15646 0.11666 -0.11666 0.11655 -0.11655 RFO step: Lambda0=1.269842979D-08 Lambda=-2.20222631D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107885 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 7.24D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R2 4.16294 0.00015 0.00000 0.00698 0.00698 4.16992 R3 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R4 2.05394 -0.00003 0.00000 -0.00008 -0.00008 2.05385 R5 2.63297 -0.00003 0.00000 -0.00015 -0.00015 2.63282 R6 2.06201 -0.00003 0.00000 -0.00006 -0.00006 2.06195 R7 4.16356 0.00017 0.00000 0.00640 0.00640 4.16996 R8 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R9 2.05393 -0.00003 0.00000 -0.00008 -0.00008 2.05385 R10 2.63297 -0.00003 0.00000 -0.00015 -0.00015 2.63282 R11 2.05393 -0.00003 0.00000 -0.00008 -0.00008 2.05385 R12 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R13 2.63307 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.06201 -0.00003 0.00000 -0.00006 -0.00006 2.06195 R15 2.05394 -0.00003 0.00000 -0.00008 -0.00008 2.05385 R16 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R17 4.20271 0.00004 0.00000 0.00371 0.00371 4.20642 R18 4.20282 0.00004 0.00000 0.00366 0.00366 4.20648 A1 1.80690 0.00004 0.00000 -0.00058 -0.00058 1.80632 A2 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08958 A3 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A4 1.77939 0.00002 0.00000 0.00002 0.00002 1.77941 A5 1.58048 -0.00003 0.00000 -0.00080 -0.00080 1.57968 A6 1.99686 0.00000 0.00000 0.00025 0.00025 1.99712 A7 2.13379 -0.00007 0.00000 0.00024 0.00024 2.13403 A8 2.04449 0.00003 0.00000 0.00009 0.00009 2.04458 A9 2.04446 0.00003 0.00000 0.00012 0.00012 2.04458 A10 1.80679 0.00003 0.00000 -0.00048 -0.00048 1.80631 A11 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08958 A12 2.07571 0.00000 0.00000 0.00017 0.00017 2.07589 A13 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A14 1.58036 -0.00003 0.00000 -0.00067 -0.00067 1.57969 A15 1.99690 0.00000 0.00000 0.00021 0.00021 1.99711 A16 1.80679 0.00003 0.00000 -0.00048 -0.00048 1.80631 A17 1.58036 -0.00003 0.00000 -0.00067 -0.00067 1.57969 A18 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A19 2.07571 0.00000 0.00000 0.00017 0.00017 2.07589 A20 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08958 A21 1.99690 0.00000 0.00000 0.00021 0.00021 1.99711 A22 2.13379 -0.00007 0.00000 0.00024 0.00024 2.13403 A23 2.04446 0.00003 0.00000 0.00012 0.00012 2.04458 A24 2.04449 0.00003 0.00000 0.00009 0.00009 2.04458 A25 1.80690 0.00004 0.00000 -0.00058 -0.00058 1.80632 A26 1.58048 -0.00003 0.00000 -0.00080 -0.00080 1.57968 A27 1.77939 0.00002 0.00000 0.00002 0.00002 1.77941 A28 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A29 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08958 A30 1.99686 0.00000 0.00000 0.00025 0.00025 1.99712 A31 1.56111 0.00003 0.00000 0.00080 0.00080 1.56191 A32 1.56111 0.00003 0.00000 0.00080 0.00080 1.56191 A33 1.56124 0.00003 0.00000 0.00067 0.00067 1.56190 A34 1.56124 0.00003 0.00000 0.00067 0.00067 1.56190 D1 -1.11940 0.00003 0.00000 -0.00097 -0.00097 -1.12037 D2 1.64491 0.00001 0.00000 0.00040 0.00040 1.64532 D3 -3.08275 -0.00001 0.00000 -0.00067 -0.00067 -3.08342 D4 -0.31843 -0.00003 0.00000 0.00070 0.00070 -0.31773 D5 0.59623 0.00002 0.00000 -0.00217 -0.00217 0.59405 D6 -2.92264 0.00000 0.00000 -0.00080 -0.00080 -2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09418 0.00000 0.00000 -0.00004 -0.00004 2.09414 D9 -2.17978 0.00000 0.00000 0.00003 0.00003 -2.17975 D10 2.17978 0.00000 0.00000 -0.00003 -0.00003 2.17975 D11 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09418 0.00000 0.00000 0.00004 0.00004 -2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D16 -1.84691 -0.00003 0.00000 0.00109 0.00109 -1.84582 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80474 0.00001 0.00000 -0.00032 -0.00032 1.80442 D19 1.11935 -0.00004 0.00000 0.00102 0.00102 1.12037 D20 3.08250 0.00001 0.00000 0.00093 0.00093 3.08343 D21 -0.59610 -0.00002 0.00000 0.00204 0.00204 -0.59406 D22 -1.64498 -0.00001 0.00000 -0.00034 -0.00034 -1.64532 D23 0.31818 0.00003 0.00000 -0.00043 -0.00043 0.31775 D24 2.92276 0.00000 0.00000 0.00068 0.00068 2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09422 0.00000 0.00000 0.00008 0.00008 -2.09414 D27 2.17974 0.00000 0.00000 0.00001 0.00001 2.17975 D28 -2.17974 0.00000 0.00000 -0.00001 -0.00001 -2.17975 D29 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09422 0.00000 0.00000 -0.00008 -0.00008 2.09414 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D34 1.84673 0.00002 0.00000 -0.00091 -0.00091 1.84582 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80457 -0.00001 0.00000 0.00012 0.00012 -1.80445 D37 -1.11935 0.00004 0.00000 -0.00102 -0.00102 -1.12037 D38 1.64498 0.00001 0.00000 0.00034 0.00034 1.64532 D39 0.59610 0.00002 0.00000 -0.00204 -0.00204 0.59406 D40 -2.92276 0.00000 0.00000 -0.00068 -0.00068 -2.92344 D41 -3.08250 -0.00001 0.00000 -0.00093 -0.00093 -3.08343 D42 -0.31818 -0.00003 0.00000 0.00043 0.00043 -0.31775 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84673 -0.00002 0.00000 0.00091 0.00091 -1.84582 D45 1.80457 0.00001 0.00000 -0.00012 -0.00012 1.80445 D46 1.11940 -0.00003 0.00000 0.00097 0.00097 1.12037 D47 -0.59623 -0.00002 0.00000 0.00217 0.00217 -0.59405 D48 3.08275 0.00001 0.00000 0.00067 0.00067 3.08342 D49 -1.64491 -0.00001 0.00000 -0.00040 -0.00040 -1.64532 D50 2.92264 0.00000 0.00000 0.00080 0.00080 2.92345 D51 0.31843 0.00003 0.00000 -0.00070 -0.00070 0.31773 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84691 0.00003 0.00000 -0.00109 -0.00109 1.84582 D54 -1.80474 -0.00001 0.00000 0.00032 0.00032 -1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.094764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378820 1.173221 -1.103314 2 6 0 -0.370068 -0.181518 -1.428429 3 6 0 0.695884 -1.017664 -1.103323 4 6 0 0.695884 -1.017664 1.103323 5 6 0 -0.370068 -0.181518 1.428429 6 6 0 -0.378820 1.173221 1.103314 7 1 0 -1.255002 1.775859 -1.328432 8 1 0 -1.335283 -0.654987 -1.614893 9 1 0 -1.335283 -0.654987 1.614893 10 1 0 0.558996 1.722455 1.112970 11 1 0 -1.255002 1.775859 1.328432 12 1 0 0.558996 1.722455 -1.112970 13 1 0 0.636139 -2.079402 -1.328461 14 1 0 1.704240 -0.612233 -1.112988 15 1 0 1.704240 -0.612233 1.112988 16 1 0 0.636139 -2.079402 1.328461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440280 1.393229 0.000000 4 C 3.290017 2.871439 2.206646 0.000000 5 C 2.871431 2.856858 2.871439 1.393229 0.000000 6 C 2.206627 2.871431 3.290017 2.440280 1.393232 7 H 1.086989 2.150449 3.414732 4.186067 3.494956 8 H 2.125766 1.091138 2.125765 3.412605 3.227634 9 H 3.412596 3.227634 3.412605 2.125765 1.091138 10 H 2.468414 3.308622 3.526889 2.743553 2.141912 11 H 2.654102 3.494956 4.186067 3.414732 2.150449 12 H 1.086853 2.141912 2.743553 3.526889 3.308622 13 H 3.414732 2.150444 1.086989 2.654135 3.494977 14 H 2.743552 2.141908 1.086853 2.468438 3.308635 15 H 3.526893 3.308635 2.468438 1.086853 2.141908 16 H 4.186076 3.494977 2.654135 1.086989 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654102 0.000000 8 H 3.412596 2.448983 0.000000 9 H 2.125766 3.818196 3.229786 0.000000 10 H 1.086853 3.042020 4.084331 3.080982 0.000000 11 H 1.086989 2.656865 3.818196 2.448983 1.827529 12 H 2.468414 1.827529 3.080982 4.084331 2.225940 13 H 4.186076 4.294118 2.448981 3.818219 4.518922 14 H 3.526893 3.808741 3.080979 4.084343 3.423045 15 H 2.743552 4.518919 4.084343 3.080979 2.600452 16 H 3.414732 5.049608 3.818219 2.448981 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049608 3.808741 0.000000 14 H 4.518919 2.600452 1.827527 0.000000 15 H 3.808741 3.423045 3.042055 2.225975 0.000000 16 H 4.294118 4.518922 2.656923 3.042055 1.827527 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 1.220140 1.103314 2 6 0 0.411761 -0.000001 1.428429 3 6 0 -0.177011 -1.220140 1.103323 4 6 0 -0.177011 -1.220140 -1.103323 5 6 0 0.411761 -0.000001 -1.428429 6 6 0 -0.177011 1.220140 -1.103314 7 1 0 0.344223 2.147061 1.328432 8 1 0 1.486849 0.000001 1.614893 9 1 0 1.486849 0.000001 -1.614893 10 1 0 -1.260866 1.300227 -1.112970 11 1 0 0.344223 2.147061 -1.328432 12 1 0 -1.260866 1.300227 1.112970 13 1 0 0.344220 -2.147058 1.328461 14 1 0 -1.260866 -1.300226 1.112988 15 1 0 -1.260866 -1.300226 -1.112988 16 1 0 0.344220 -2.147058 -1.328461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421689 3.5671647 2.2803452 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1462539124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0102 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 0.000001254 0.000002288 -0.000002154 2 6 -0.000007445 -0.000002606 -0.000013726 3 6 0.000003282 -0.000000798 -0.000004866 4 6 0.000003282 -0.000000798 0.000004866 5 6 -0.000007445 -0.000002606 0.000013726 6 6 0.000001254 0.000002288 0.000002154 7 1 0.000005910 -0.000004102 -0.000000587 8 1 0.000008135 0.000003928 0.000002094 9 1 0.000008135 0.000003928 -0.000002094 10 1 -0.000005443 -0.000003563 0.000001587 11 1 0.000005910 -0.000004102 0.000000587 12 1 -0.000005443 -0.000003563 -0.000001587 13 1 0.000000208 0.000006816 0.000000624 14 1 -0.000005900 -0.000001963 -0.000000223 15 1 -0.000005900 -0.000001963 0.000000223 16 1 0.000000208 0.000006816 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013726 RMS 0.000004855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009258 RMS 0.000003037 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03104 0.00194 0.00576 0.00769 0.01039 Eigenvalues --- 0.01108 0.01237 0.01527 0.02300 0.02574 Eigenvalues --- 0.02673 0.02701 0.02810 0.02834 0.03104 Eigenvalues --- 0.04173 0.04591 0.05263 0.05334 0.05375 Eigenvalues --- 0.05988 0.06090 0.06740 0.06784 0.09784 Eigenvalues --- 0.12172 0.12370 0.17099 0.32740 0.33750 Eigenvalues --- 0.37591 0.37835 0.38532 0.38739 0.38799 Eigenvalues --- 0.38805 0.38823 0.38867 0.40206 0.42225 Eigenvalues --- 0.46035 0.54618 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D53 1 -0.51225 0.51100 0.15676 -0.15676 -0.15649 D16 D40 D24 D50 D6 1 0.15649 0.11669 -0.11669 0.11657 -0.11657 RFO step: Lambda0=1.100650474D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16992 0.00001 0.00000 0.00031 0.00031 4.17023 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16996 0.00001 0.00000 0.00027 0.00027 4.17023 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20642 0.00000 0.00000 0.00013 0.00013 4.20654 R18 4.20648 0.00000 0.00000 0.00007 0.00007 4.20655 A1 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80631 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A5 1.57968 0.00000 0.00000 -0.00004 -0.00004 1.57964 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80631 A26 1.57968 0.00000 0.00000 -0.00004 -0.00004 1.57964 A27 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56191 0.00000 0.00000 0.00004 0.00004 1.56196 A32 1.56191 0.00000 0.00000 0.00004 0.00004 1.56196 A33 1.56190 0.00000 0.00000 0.00005 0.00005 1.56195 A34 1.56190 0.00000 0.00000 0.00005 0.00005 1.56195 D1 -1.12037 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D2 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D3 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31773 0.00000 0.00000 0.00002 0.00002 -0.31771 D5 0.59405 0.00000 0.00000 -0.00008 -0.00008 0.59398 D6 -2.92345 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D9 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D10 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D11 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D16 -1.84582 0.00000 0.00000 0.00004 0.00004 -1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 D19 1.12037 0.00000 0.00000 0.00002 0.00002 1.12039 D20 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D21 -0.59406 0.00000 0.00000 0.00008 0.00008 -0.59398 D22 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D23 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31771 D24 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D27 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D28 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D29 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D34 1.84582 0.00000 0.00000 -0.00003 -0.00003 1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D37 -1.12037 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D38 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D39 0.59406 0.00000 0.00000 -0.00008 -0.00008 0.59398 D40 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D41 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D42 -0.31775 0.00000 0.00000 0.00003 0.00003 -0.31771 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84582 0.00000 0.00000 0.00003 0.00003 -1.84579 D45 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D46 1.12037 0.00000 0.00000 0.00002 0.00002 1.12039 D47 -0.59405 0.00000 0.00000 0.00008 0.00008 -0.59398 D48 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D49 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D50 2.92345 0.00000 0.00000 0.00003 0.00003 2.92347 D51 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31771 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84582 0.00000 0.00000 -0.00004 -0.00004 1.84579 D54 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.523117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9526 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2709 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4942 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9395 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5095 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4261 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4942 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5095 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9395 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4261 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2709 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1457 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9526 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9396 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4263 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4905 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1925 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2047 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0367 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5012 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9853 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8903 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8903 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9853 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1243 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) -105.7579 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) 103.3858 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.1923 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 176.6676 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -34.0372 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -94.2698 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) 18.2055 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) 167.5008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) -119.9853 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 124.8904 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) -124.8904 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 115.1243 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 119.9853 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -115.1243 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) 105.7577 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) -103.3871 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.1923 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) 34.0372 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) -167.5008 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -176.6676 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -18.2055 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) -105.7577 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) 103.3871 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.1925 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -34.0367 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 176.6668 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) 167.5012 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) 18.2047 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) 105.7579 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) -103.3858 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378820 1.173221 -1.103314 2 6 0 -0.370068 -0.181518 -1.428429 3 6 0 0.695884 -1.017664 -1.103323 4 6 0 0.695884 -1.017664 1.103323 5 6 0 -0.370068 -0.181518 1.428429 6 6 0 -0.378820 1.173221 1.103314 7 1 0 -1.255002 1.775859 -1.328432 8 1 0 -1.335283 -0.654987 -1.614893 9 1 0 -1.335283 -0.654987 1.614893 10 1 0 0.558996 1.722455 1.112970 11 1 0 -1.255002 1.775859 1.328432 12 1 0 0.558996 1.722455 -1.112970 13 1 0 0.636139 -2.079402 -1.328461 14 1 0 1.704240 -0.612233 -1.112988 15 1 0 1.704240 -0.612233 1.112988 16 1 0 0.636139 -2.079402 1.328461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440280 1.393229 0.000000 4 C 3.290017 2.871439 2.206646 0.000000 5 C 2.871431 2.856858 2.871439 1.393229 0.000000 6 C 2.206627 2.871431 3.290017 2.440280 1.393232 7 H 1.086989 2.150449 3.414732 4.186067 3.494956 8 H 2.125766 1.091138 2.125765 3.412605 3.227634 9 H 3.412596 3.227634 3.412605 2.125765 1.091138 10 H 2.468414 3.308622 3.526889 2.743553 2.141912 11 H 2.654102 3.494956 4.186067 3.414732 2.150449 12 H 1.086853 2.141912 2.743553 3.526889 3.308622 13 H 3.414732 2.150444 1.086989 2.654135 3.494977 14 H 2.743552 2.141908 1.086853 2.468438 3.308635 15 H 3.526893 3.308635 2.468438 1.086853 2.141908 16 H 4.186076 3.494977 2.654135 1.086989 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654102 0.000000 8 H 3.412596 2.448983 0.000000 9 H 2.125766 3.818196 3.229786 0.000000 10 H 1.086853 3.042020 4.084331 3.080982 0.000000 11 H 1.086989 2.656865 3.818196 2.448983 1.827529 12 H 2.468414 1.827529 3.080982 4.084331 2.225940 13 H 4.186076 4.294118 2.448981 3.818219 4.518922 14 H 3.526893 3.808741 3.080979 4.084343 3.423045 15 H 2.743552 4.518919 4.084343 3.080979 2.600452 16 H 3.414732 5.049608 3.818219 2.448981 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049608 3.808741 0.000000 14 H 4.518919 2.600452 1.827527 0.000000 15 H 3.808741 3.423045 3.042055 2.225975 0.000000 16 H 4.294118 4.518922 2.656923 3.042055 1.827527 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 1.220140 1.103314 2 6 0 0.411761 -0.000001 1.428429 3 6 0 -0.177011 -1.220140 1.103323 4 6 0 -0.177011 -1.220140 -1.103323 5 6 0 0.411761 -0.000001 -1.428429 6 6 0 -0.177011 1.220140 -1.103314 7 1 0 0.344223 2.147061 1.328432 8 1 0 1.486849 0.000001 1.614893 9 1 0 1.486849 0.000001 -1.614893 10 1 0 -1.260866 1.300227 -1.112970 11 1 0 0.344223 2.147061 -1.328432 12 1 0 -1.260866 1.300227 1.112970 13 1 0 0.344220 -2.147058 1.328461 14 1 0 -1.260866 -1.300226 1.112988 15 1 0 -1.260866 -1.300226 -1.112988 16 1 0 0.344220 -2.147058 -1.328461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421689 3.5671647 2.2803452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21872 1.27793 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53251 1.60700 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81253 1.86669 1.89389 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13701 2.17971 2.25901 2.25985 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092621 0.566545 -0.042817 -0.021191 -0.023317 0.107707 2 C 0.566545 4.723790 0.566550 -0.023316 -0.041573 -0.023317 3 C -0.042817 0.566550 5.092617 0.107703 -0.023316 -0.021191 4 C -0.021191 -0.023316 0.107703 5.092617 0.566550 -0.042817 5 C -0.023317 -0.041573 -0.023316 0.566550 4.723790 0.566545 6 C 0.107707 -0.023317 -0.021191 -0.042817 0.566545 5.092621 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035403 0.370465 11 H -0.007184 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013109 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013109 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035403 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013109 -0.007183 4 C -0.007183 -0.013109 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020183 3 C -0.338320 4 C -0.338320 5 C -0.020183 6 C -0.338320 7 H 0.144299 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144299 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048438 4 C -0.048438 5 C 0.096875 6 C -0.048437 Electronic spatial extent (au): = 605.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3196 ZZ= -4.5963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2144 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5293 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8297 YYYY= -319.1256 ZZZZ= -436.1297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0144 YYZZ= -119.4761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251462539124D+02 E-N=-9.924399186162D+02 KE= 2.321693813355D+02 Symmetry A' KE= 1.160490414844D+02 Symmetry A" KE= 1.161203398511D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RB3LYP|6-31G(d)|C6H10|TC1411|22-Oct -2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||boat 631g||0,1|C,-0.3788200128,1.1732210737,-1.1033135365|C,-0.370 0676465,-0.1815179737,-1.4284290854|C,0.695883882,-1.0176636702,-1.103 3229732|C,0.695883882,-1.0176636702,1.1033229732|C,-0.3700676465,-0.18 15179737,1.4284290854|C,-0.3788200128,1.1732210737,1.1033135365|H,-1.2 550020242,1.7758588386,-1.3284322712|H,-1.3352827372,-0.6549872948,-1. 6148931093|H,-1.3352827372,-0.6549872948,1.6148931093|H,0.5589956068,1 .7224551278,1.1129701111|H,-1.2550020242,1.7758588386,1.3284322712|H,0 .5589956068,1.7224551278,-1.1129701111|H,0.6361391413,-2.0794023337,-1 .3284614967|H,1.704239796,-0.6122327724,-1.1129876393|H,1.704239796,-0 .6122327724,1.1129876393|H,0.6361391413,-2.0794023337,1.3284614967||Ve rsion=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=3.214e-009|RMSF =4.855e-006|Dipole=0.0216491,0.0106322,0.|Quadrupole=1.6988695,1.71834 94,-3.4172189,-0.0126041,0.,0.|PG=CS [X(C6H10)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:55:49 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.chk" --------- boat 631g --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3788200128,1.1732210737,-1.1033135365 C,0,-0.3700676465,-0.1815179737,-1.4284290854 C,0,0.695883882,-1.0176636702,-1.1033229732 C,0,0.695883882,-1.0176636702,1.1033229732 C,0,-0.3700676465,-0.1815179737,1.4284290854 C,0,-0.3788200128,1.1732210737,1.1033135365 H,0,-1.2550020242,1.7758588386,-1.3284322712 H,0,-1.3352827372,-0.6549872948,-1.6148931093 H,0,-1.3352827372,-0.6549872948,1.6148931093 H,0,0.5589956068,1.7224551278,1.1129701111 H,0,-1.2550020242,1.7758588386,1.3284322712 H,0,0.5589956068,1.7224551278,-1.1129701111 H,0,0.6361391413,-2.0794023337,-1.3284614967 H,0,1.704239796,-0.6122327724,-1.1129876393 H,0,1.704239796,-0.6122327724,1.1129876393 H,0,0.6361391413,-2.0794023337,1.3284614967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4946 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9396 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9526 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4263 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2709 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1457 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4942 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9395 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5095 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4261 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4942 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5095 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9395 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4261 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2709 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1457 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4946 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9526 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9396 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4263 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4905 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4905 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1925 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 94.2697 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.6668 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.2047 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.0367 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.5012 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 119.9853 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.8903 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.8903 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -119.9853 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.1243 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) -105.7579 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) 103.3858 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.1923 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 176.6676 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -34.0372 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -94.2698 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) 18.2055 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) 167.5008 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) -119.9853 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 124.8904 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) -124.8904 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) 115.1243 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 119.9853 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -115.1243 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) 105.7577 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) -103.3871 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.1923 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) 94.2698 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) 34.0372 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) -167.5008 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) -176.6676 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) -18.2055 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) -105.7577 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) 103.3871 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.1925 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -34.0367 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 176.6668 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) -94.2697 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) 167.5012 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) 18.2047 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) 105.7579 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) -103.3858 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378820 1.173221 -1.103314 2 6 0 -0.370068 -0.181518 -1.428429 3 6 0 0.695884 -1.017664 -1.103323 4 6 0 0.695884 -1.017664 1.103323 5 6 0 -0.370068 -0.181518 1.428429 6 6 0 -0.378820 1.173221 1.103314 7 1 0 -1.255002 1.775859 -1.328432 8 1 0 -1.335283 -0.654987 -1.614893 9 1 0 -1.335283 -0.654987 1.614893 10 1 0 0.558996 1.722455 1.112970 11 1 0 -1.255002 1.775859 1.328432 12 1 0 0.558996 1.722455 -1.112970 13 1 0 0.636139 -2.079402 -1.328461 14 1 0 1.704240 -0.612233 -1.112988 15 1 0 1.704240 -0.612233 1.112988 16 1 0 0.636139 -2.079402 1.328461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440280 1.393229 0.000000 4 C 3.290017 2.871439 2.206646 0.000000 5 C 2.871431 2.856858 2.871439 1.393229 0.000000 6 C 2.206627 2.871431 3.290017 2.440280 1.393232 7 H 1.086989 2.150449 3.414732 4.186067 3.494956 8 H 2.125766 1.091138 2.125765 3.412605 3.227634 9 H 3.412596 3.227634 3.412605 2.125765 1.091138 10 H 2.468414 3.308622 3.526889 2.743553 2.141912 11 H 2.654102 3.494956 4.186067 3.414732 2.150449 12 H 1.086853 2.141912 2.743553 3.526889 3.308622 13 H 3.414732 2.150444 1.086989 2.654135 3.494977 14 H 2.743552 2.141908 1.086853 2.468438 3.308635 15 H 3.526893 3.308635 2.468438 1.086853 2.141908 16 H 4.186076 3.494977 2.654135 1.086989 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654102 0.000000 8 H 3.412596 2.448983 0.000000 9 H 2.125766 3.818196 3.229786 0.000000 10 H 1.086853 3.042020 4.084331 3.080982 0.000000 11 H 1.086989 2.656865 3.818196 2.448983 1.827529 12 H 2.468414 1.827529 3.080982 4.084331 2.225940 13 H 4.186076 4.294118 2.448981 3.818219 4.518922 14 H 3.526893 3.808741 3.080979 4.084343 3.423045 15 H 2.743552 4.518919 4.084343 3.080979 2.600452 16 H 3.414732 5.049608 3.818219 2.448981 3.808741 11 12 13 14 15 11 H 0.000000 12 H 3.042020 0.000000 13 H 5.049608 3.808741 0.000000 14 H 4.518919 2.600452 1.827527 0.000000 15 H 3.808741 3.423045 3.042055 2.225975 0.000000 16 H 4.294118 4.518922 2.656923 3.042055 1.827527 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 1.220140 1.103314 2 6 0 0.411761 -0.000001 1.428429 3 6 0 -0.177011 -1.220140 1.103323 4 6 0 -0.177011 -1.220140 -1.103323 5 6 0 0.411761 -0.000001 -1.428429 6 6 0 -0.177011 1.220140 -1.103314 7 1 0 0.344223 2.147061 1.328432 8 1 0 1.486849 0.000001 1.614893 9 1 0 1.486849 0.000001 -1.614893 10 1 0 -1.260866 1.300227 -1.112970 11 1 0 0.344223 2.147061 -1.328432 12 1 0 -1.260866 1.300227 1.112970 13 1 0 0.344220 -2.147058 1.328461 14 1 0 -1.260866 -1.300226 1.112988 15 1 0 -1.260866 -1.300226 -1.112988 16 1 0 0.344220 -2.147058 -1.328461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421689 3.5671647 2.2803452 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1462539124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411boat631g_opt.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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.88D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.20D-16 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67154 0.70485 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94168 0.95472 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21872 1.27793 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53251 1.60700 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81253 1.86669 1.89389 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13701 2.17971 2.25901 2.25985 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092621 0.566545 -0.042817 -0.021191 -0.023317 0.107707 2 C 0.566545 4.723790 0.566550 -0.023316 -0.041573 -0.023317 3 C -0.042817 0.566550 5.092617 0.107703 -0.023316 -0.021191 4 C -0.021191 -0.023316 0.107703 5.092617 0.566550 -0.042817 5 C -0.023317 -0.041573 -0.023316 0.566550 4.723790 0.566545 6 C 0.107707 -0.023317 -0.021191 -0.042817 0.566545 5.092621 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035403 0.370465 11 H -0.007184 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013109 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013109 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035403 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575630 -0.041537 -0.003860 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013109 -0.007183 4 C -0.007183 -0.013109 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338320 2 C -0.020183 3 C -0.338320 4 C -0.338320 5 C -0.020183 6 C -0.338320 7 H 0.144299 8 H 0.117058 9 H 0.117058 10 H 0.145585 11 H 0.144299 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048438 4 C -0.048438 5 C 0.096875 6 C -0.048437 APT charges: 1 1 C 0.081455 2 C -0.122099 3 C 0.081457 4 C 0.081457 5 C -0.122099 6 C 0.081455 7 H -0.008567 8 H 0.004149 9 H 0.004149 10 H -0.013914 11 H -0.008567 12 H -0.013914 13 H -0.008568 14 H -0.013914 15 H -0.013914 16 H -0.008568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058975 2 C -0.117949 3 C 0.058975 4 C 0.058975 5 C -0.117949 6 C 0.058975 Electronic spatial extent (au): = 605.5352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3196 ZZ= -4.5963 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2144 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5293 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8297 YYYY= -319.1256 ZZZZ= -436.1297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0144 YYZZ= -119.4761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251462539124D+02 E-N=-9.924399188207D+02 KE= 2.321693814329D+02 Symmetry A' KE= 1.160490415348D+02 Symmetry A" KE= 1.161203398981D+02 Exact polarizability: 55.246 0.000 80.965 0.000 0.000 72.801 Approx polarizability: 81.668 0.000 140.155 0.000 0.000 124.883 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 --- -530.3615 -8.3728 0.0010 0.0011 0.0011 15.4400 Low frequencies --- 17.5919 135.6205 261.7098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198229 1.2073523 4.5752004 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 A' A" A' Frequencies -- -530.3615 135.5646 261.7098 Red. masses -- 9.1581 2.2438 6.7705 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3359 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.43 0.16 0.04 0.01 -0.01 0.01 0.35 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.03 0.00 0.14 3 6 -0.01 -0.03 -0.43 -0.16 0.04 -0.01 -0.01 -0.01 0.35 4 6 -0.01 -0.03 0.43 0.16 -0.04 -0.01 -0.01 -0.01 -0.35 5 6 0.00 0.06 0.00 0.00 0.04 0.00 0.03 0.00 -0.14 6 6 0.01 -0.03 -0.43 -0.16 -0.04 0.01 -0.01 0.01 -0.35 7 1 0.02 0.01 0.20 0.33 -0.04 -0.04 -0.01 0.02 0.28 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.01 0.00 0.20 9 1 0.00 0.02 0.00 0.00 0.19 0.00 0.01 0.00 -0.20 10 1 0.02 -0.03 0.15 -0.17 -0.22 0.11 -0.01 -0.02 -0.14 11 1 0.02 0.01 -0.20 -0.33 0.04 -0.04 -0.01 0.02 -0.28 12 1 0.02 -0.03 -0.15 0.17 0.22 0.11 -0.01 -0.02 0.14 13 1 -0.02 0.01 -0.20 -0.33 -0.04 0.04 -0.01 -0.02 0.28 14 1 -0.02 -0.03 0.15 -0.17 0.22 -0.11 -0.01 0.02 0.14 15 1 -0.02 -0.03 -0.15 0.17 -0.22 -0.11 -0.01 0.02 -0.14 16 1 -0.02 0.01 0.20 0.33 0.04 0.04 -0.01 -0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.3031 384.8780 401.5953 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2881 1.9985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 4 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 7 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 11 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 12 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 13 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 14 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 15 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 16 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9615 437.1313 747.4792 Red. masses -- 2.0926 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.04 0.02 0.09 0.03 -0.01 -0.03 0.00 2 6 -0.12 0.00 0.16 -0.08 0.00 -0.11 0.00 0.00 0.13 3 6 0.05 -0.04 -0.04 0.02 -0.09 0.03 -0.01 0.03 0.00 4 6 0.05 -0.04 0.04 0.02 -0.09 -0.03 -0.01 0.03 0.00 5 6 -0.12 0.00 -0.16 -0.08 0.00 0.11 0.00 0.00 -0.13 6 6 0.05 0.04 0.04 0.02 0.09 -0.03 -0.01 -0.03 0.00 7 1 0.12 -0.02 0.07 0.25 -0.03 -0.01 0.13 -0.02 -0.38 8 1 -0.17 0.00 0.49 -0.05 0.00 -0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 -0.05 0.00 0.30 0.06 0.00 0.23 10 1 0.06 0.19 0.17 0.04 0.32 -0.11 -0.01 0.08 -0.22 11 1 0.12 -0.02 -0.07 0.25 -0.03 0.01 0.13 -0.02 0.38 12 1 0.06 0.19 -0.17 0.04 0.32 0.11 -0.01 0.08 0.22 13 1 0.12 0.02 0.07 0.25 0.03 -0.01 0.13 0.02 -0.38 14 1 0.06 -0.19 -0.17 0.04 -0.32 0.11 -0.01 -0.08 0.22 15 1 0.06 -0.19 0.17 0.04 -0.32 -0.11 -0.01 -0.08 -0.22 16 1 0.12 0.02 -0.07 0.25 0.03 0.01 0.13 0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4294 783.1815 831.6860 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6879 1.6991 23.3333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.04 0.01 -0.02 0.02 -0.03 0.00 2 6 -0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.02 0.03 -0.03 -0.04 0.01 0.02 -0.02 -0.03 0.00 4 6 0.02 -0.03 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 0.00 5 6 0.01 0.00 0.13 0.00 0.01 0.00 0.00 0.05 0.00 6 6 0.02 0.03 -0.03 0.04 0.01 0.02 0.02 -0.03 0.00 7 1 0.06 0.01 -0.39 -0.19 0.07 0.28 0.02 0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.02 -0.03 0.14 0.03 -0.19 0.30 0.02 -0.05 0.30 11 1 -0.06 -0.01 -0.39 -0.19 0.07 -0.28 0.02 0.06 0.38 12 1 -0.02 0.03 0.14 0.03 -0.19 -0.30 0.02 -0.05 -0.30 13 1 0.06 -0.01 -0.39 0.19 0.07 -0.28 -0.02 0.06 0.38 14 1 -0.02 -0.03 0.14 -0.03 -0.19 0.30 -0.02 -0.05 0.30 15 1 0.02 0.03 0.14 -0.03 -0.19 -0.30 -0.02 -0.05 -0.30 16 1 -0.06 0.01 -0.39 0.19 0.07 0.28 -0.02 0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.9038 960.6743 981.8979 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4280 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 4 6 0.06 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 -0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 7 1 -0.17 0.08 0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 0.16 -0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 11 1 0.17 -0.08 0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 12 1 0.04 -0.16 -0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 13 1 0.17 0.08 -0.30 0.16 0.17 0.20 -0.07 0.02 0.35 14 1 -0.04 -0.16 0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 15 1 0.04 0.16 0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 16 1 -0.17 -0.08 -0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3990 1013.0461 1020.1656 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2420 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.01 0.04 0.07 0.00 0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 0.02 -0.01 -0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.03 0.02 0.01 0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 0.02 -0.01 0.01 -0.04 0.07 0.00 -0.01 -0.07 7 1 -0.16 0.17 -0.16 -0.03 0.15 -0.37 -0.03 -0.07 0.33 8 1 0.00 -0.27 0.00 -0.01 0.00 0.20 0.00 0.01 0.00 9 1 0.00 -0.27 0.00 0.01 0.00 0.20 0.00 -0.01 0.00 10 1 0.01 -0.27 -0.24 0.01 -0.01 -0.25 0.01 0.01 0.36 11 1 -0.16 0.17 0.16 0.03 -0.15 -0.37 0.03 0.07 0.33 12 1 0.01 -0.27 0.24 -0.01 0.01 -0.25 -0.01 -0.01 0.36 13 1 0.16 0.17 0.16 -0.03 -0.15 -0.37 0.03 -0.07 -0.33 14 1 -0.01 -0.27 -0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 15 1 -0.01 -0.27 0.24 0.01 0.01 -0.25 -0.01 0.01 -0.36 16 1 0.16 0.17 -0.16 0.03 0.15 -0.37 -0.03 0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4169 1040.7544 1080.0408 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1736 42.6345 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 4 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 7 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.43 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.43 10 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 11 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 12 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 13 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 14 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 15 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 16 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2992 1284.8509 1286.6881 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2331 0.8668 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 4 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 7 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 11 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 12 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 13 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 14 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 15 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 16 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9511 1305.2653 1447.7199 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5669 0.0000 4.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 2 6 0.17 0.00 0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.09 -0.02 -0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 4 6 -0.09 -0.02 0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 5 6 0.17 0.00 -0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.09 0.02 0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 7 1 0.01 -0.04 0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 8 1 0.17 0.00 0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.17 0.00 -0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.06 0.41 0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 11 1 0.01 -0.04 -0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 12 1 -0.06 0.41 -0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 13 1 0.01 0.04 0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 14 1 -0.06 -0.41 -0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 15 1 -0.06 -0.41 0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 16 1 0.01 0.04 -0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 28 29 30 A" A" A' Frequencies -- 1460.1385 1542.4942 1556.7202 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.07 -0.01 0.04 -0.06 0.01 2 6 0.00 0.08 0.00 0.04 0.00 0.02 -0.03 0.00 -0.02 3 6 0.02 0.01 -0.01 -0.04 -0.07 -0.01 0.04 0.06 0.01 4 6 -0.02 -0.01 -0.01 0.04 0.07 -0.01 0.04 0.06 -0.01 5 6 0.00 -0.08 0.00 -0.04 0.00 0.02 -0.03 0.00 0.02 6 6 0.02 -0.01 0.01 0.04 -0.07 -0.01 0.04 -0.06 -0.01 7 1 0.31 -0.20 0.03 0.34 -0.16 0.03 -0.33 0.16 -0.02 8 1 0.00 -0.24 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 9 1 0.00 0.24 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 10 1 0.03 0.28 -0.05 0.07 0.31 -0.05 0.06 0.31 -0.07 11 1 -0.31 0.20 0.03 -0.34 0.16 0.03 -0.33 0.16 0.02 12 1 -0.03 -0.28 -0.05 -0.07 -0.31 -0.05 0.06 0.31 0.07 13 1 -0.31 -0.20 -0.03 0.34 0.16 0.03 -0.33 -0.16 -0.02 14 1 0.03 -0.28 0.05 -0.07 0.31 -0.05 0.06 -0.31 0.07 15 1 -0.03 0.28 0.05 0.07 -0.31 -0.05 0.06 -0.31 -0.07 16 1 0.31 0.20 -0.03 -0.34 -0.16 0.03 -0.33 -0.16 0.02 31 32 33 A' A" A" Frequencies -- 1575.2207 1639.2825 3134.9558 Red. masses -- 1.8793 3.4708 1.0843 Frc consts -- 2.7475 5.4952 6.2788 IR Inten -- 0.2023 0.0000 8.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 4 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 7 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 11 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 12 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 13 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 14 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 15 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 16 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.1613 3147.7881 3151.7628 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3444 0.0000 10.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 4 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 7 1 -0.05 -0.09 -0.02 0.16 0.26 0.06 0.15 0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 -0.02 0.00 0.39 -0.02 -0.01 11 1 -0.05 -0.09 0.02 -0.16 -0.26 0.06 -0.15 -0.25 0.06 12 1 0.01 0.00 0.00 -0.39 0.02 0.00 -0.39 0.02 -0.01 13 1 -0.05 0.09 -0.02 -0.16 0.26 -0.06 0.15 -0.25 0.06 14 1 0.01 0.00 0.00 0.39 0.02 0.00 -0.39 -0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 -0.02 0.00 0.39 0.02 -0.01 16 1 -0.05 0.09 0.02 0.16 -0.26 -0.06 -0.15 0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.2602 3162.8904 3226.1149 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8469 IR Inten -- 31.5513 5.2552 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 4 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 7 1 0.17 0.29 0.07 -0.17 -0.28 -0.06 -0.19 -0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 0.02 0.00 0.36 -0.02 -0.01 0.31 -0.03 0.00 11 1 0.17 0.29 -0.07 -0.17 -0.28 0.06 0.19 0.33 -0.08 12 1 -0.37 0.02 0.00 0.36 -0.02 0.01 -0.31 0.03 0.00 13 1 -0.17 0.29 -0.07 -0.17 0.28 -0.06 0.19 -0.33 0.08 14 1 0.37 0.02 0.00 0.36 0.02 0.01 0.31 0.03 0.00 15 1 0.37 0.02 0.00 0.36 0.02 -0.01 -0.31 -0.03 0.00 16 1 -0.17 0.29 0.07 -0.17 0.28 0.06 -0.19 0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2094 3237.4282 3241.2026 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2064 14.5834 48.4595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.04 -0.03 0.01 0.04 -0.02 0.01 0.04 -0.02 0.01 4 6 -0.04 0.03 0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.04 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 -0.01 7 1 -0.18 -0.33 -0.07 0.17 0.31 0.07 -0.17 -0.30 -0.07 8 1 -0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 0.11 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 0.31 -0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 11 1 0.18 0.33 -0.07 0.17 0.31 -0.07 -0.17 -0.30 0.07 12 1 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 0.03 0.00 13 1 -0.18 0.33 -0.07 -0.17 0.31 -0.07 -0.17 0.30 -0.07 14 1 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 15 1 0.31 0.03 0.00 -0.34 -0.03 0.00 -0.34 -0.03 0.00 16 1 0.18 -0.33 -0.07 -0.17 0.31 0.07 -0.17 0.30 0.07 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 406.27478 505.93156 791.43334 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44217 3.56716 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.1 (Joules/Mol) 88.32269 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.05 376.54 488.18 553.75 577.81 (Kelvin) 581.21 628.93 1075.45 1107.04 1126.82 1196.61 1244.40 1382.19 1412.73 1423.52 1457.55 1467.79 1492.61 1497.41 1553.94 1555.75 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.39 2358.56 4510.50 4515.11 4528.96 4534.68 4542.59 4550.69 4641.65 4643.23 4657.93 4663.36 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611719D-51 -51.213448 -117.923322 Total V=0 0.336866D+14 13.527458 31.148123 Vib (Bot) 0.144959D-63 -63.838755 -146.994165 Vib (Bot) 1 0.150168D+01 0.176579 0.406588 Vib (Bot) 2 0.741539D+00 -0.129866 -0.299028 Vib (Bot) 3 0.547495D+00 -0.261620 -0.602402 Vib (Bot) 4 0.468165D+00 -0.329601 -0.758934 Vib (Bot) 5 0.443302D+00 -0.353300 -0.813504 Vib (Bot) 6 0.439938D+00 -0.356608 -0.821121 Vib (Bot) 7 0.396369D+00 -0.401901 -0.925410 Vib (V=0) 0.798272D+01 0.902151 2.077280 Vib (V=0) 1 0.208274D+01 0.318635 0.733683 Vib (V=0) 2 0.139436D+01 0.144375 0.332436 Vib (V=0) 3 0.124145D+01 0.093930 0.216282 Vib (V=0) 4 0.118497D+01 0.073706 0.169714 Vib (V=0) 5 0.116822D+01 0.067524 0.155480 Vib (V=0) 6 0.116599D+01 0.066696 0.153572 Vib (V=0) 7 0.113805D+01 0.056161 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144381D+06 5.159509 11.880209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001263 0.000002278 -0.000002163 2 6 -0.000007454 -0.000002588 -0.000013726 3 6 0.000003290 -0.000000793 -0.000004856 4 6 0.000003290 -0.000000793 0.000004856 5 6 -0.000007454 -0.000002588 0.000013726 6 6 0.000001263 0.000002278 0.000002163 7 1 0.000005907 -0.000004103 -0.000000586 8 1 0.000008134 0.000003926 0.000002093 9 1 0.000008134 0.000003926 -0.000002093 10 1 -0.000005448 -0.000003566 0.000001585 11 1 0.000005907 -0.000004103 0.000000586 12 1 -0.000005448 -0.000003566 -0.000001585 13 1 0.000000207 0.000006808 0.000000622 14 1 -0.000005901 -0.000001964 -0.000000225 15 1 -0.000005901 -0.000001964 0.000000225 16 1 0.000000207 0.000006808 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013726 RMS 0.000004855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009257 RMS 0.000003037 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05195 0.05267 Eigenvalues --- 0.05758 0.05827 0.06286 0.06347 0.09648 Eigenvalues --- 0.12038 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35773 0.35990 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37294 0.39965 Eigenvalues --- 0.42966 0.51424 Eigenvectors required to have negative eigenvalues: R7 R2 D53 D16 D44 1 -0.51635 0.51635 -0.15726 0.15726 -0.15726 D34 D50 D6 D40 D24 1 0.15726 0.11624 -0.11624 0.11624 -0.11624 Angle between quadratic step and forces= 61.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16992 0.00001 0.00000 0.00030 0.00030 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16996 0.00001 0.00000 0.00027 0.00027 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20642 0.00000 0.00000 0.00011 0.00011 4.20653 R18 4.20648 0.00000 0.00000 0.00005 0.00005 4.20653 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77941 0.00000 0.00000 0.00002 0.00002 1.77942 A5 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00002 -0.00002 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80631 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80631 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00002 -0.00002 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A27 1.77941 0.00000 0.00000 0.00002 0.00002 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56190 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56190 0.00000 0.00000 0.00005 0.00005 1.56196 D1 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D2 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D3 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31773 0.00000 0.00000 0.00001 0.00001 -0.31772 D5 0.59405 0.00000 0.00000 -0.00007 -0.00007 0.59399 D6 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D9 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D10 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D11 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D16 -1.84582 0.00000 0.00000 0.00003 0.00003 -1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D19 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D20 3.08343 0.00000 0.00000 0.00001 0.00001 3.08345 D21 -0.59406 0.00000 0.00000 0.00007 0.00007 -0.59399 D22 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D23 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D24 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.09414 0.00000 0.00000 0.00001 0.00001 -2.09413 D27 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D28 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D29 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D34 1.84582 0.00000 0.00000 -0.00003 -0.00003 1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D37 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D38 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D39 0.59406 0.00000 0.00000 -0.00007 -0.00007 0.59399 D40 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D41 -3.08343 0.00000 0.00000 -0.00001 -0.00001 -3.08345 D42 -0.31775 0.00000 0.00000 0.00003 0.00003 -0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.84582 0.00000 0.00000 0.00003 0.00003 -1.84579 D45 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D46 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D47 -0.59405 0.00000 0.00000 0.00007 0.00007 -0.59399 D48 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D49 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D50 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D51 0.31773 0.00000 0.00000 -0.00001 -0.00001 0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 1.84582 0.00000 0.00000 -0.00003 -0.00003 1.84579 D54 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.652281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9396 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9526 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2709 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4942 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9395 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5095 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4261 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4942 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5095 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9395 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4261 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2709 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1457 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9526 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9396 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4263 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4905 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1925 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2047 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0367 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5012 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9853 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8903 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8903 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9853 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1243 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) -105.7579 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) 103.3858 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.1923 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 176.6676 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -34.0372 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -94.2698 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) 18.2055 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) 167.5008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) -119.9853 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 124.8904 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) -124.8904 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 115.1243 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 119.9853 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -115.1243 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) 105.7577 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) -103.3871 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.1923 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) 94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) 34.0372 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) -167.5008 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) -176.6676 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) -18.2055 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) -105.7577 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) 103.3871 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.1925 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -34.0367 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 176.6668 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) -94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) 167.5012 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) 18.2047 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) 105.7579 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) -103.3858 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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410,-0.00000059,0.00000545,0.00000357,0.00000159,-0.00000021,-0.000006 81,-0.00000062,0.00000590,0.00000196,0.00000022,0.00000590,0.00000196, -0.00000022,-0.00000021,-0.00000681,0.00000062|||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:57:16 2013.