Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2 \(b)\631 boat frequency.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.125 0.36364 0. C -1.06142 1.1853 0.31982 C -1.06142 2.52928 0.00003 C -1.06142 2.52928 -2.13992 C -1.06142 1.1853 -2.4597 C -2.125 0.36364 -2.13989 H -2.06388 -0.68866 0.20558 H -0.1086 0.71728 0.49787 H -0.1086 0.71728 -2.63776 H -3.11949 0.76892 -2.16611 H -2.06388 -0.68866 -2.34546 H -3.11949 0.76892 0.02622 H -0.19189 3.12472 0.20667 H -1.99044 3.06805 0.02595 H -1.99044 3.06805 -2.16584 H -0.19189 3.12472 -2.34655 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) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 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) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1923 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1918 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6459 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8605 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.036 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3988 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6691 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4632 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3839 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6599 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8372 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0932 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3825 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3839 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3825 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0932 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8372 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6599 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6766 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6691 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4697 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4632 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3851 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.036 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8605 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6459 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6012 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6012 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6175 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6175 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7635 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8964 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9767 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3167 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4317 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9084 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.14 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3634 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3634 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4966 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.14 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4966 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1326 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.825 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7629 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0532 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4045 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8958 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3946 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9368 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1108 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.4025 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.4025 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4867 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1108 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4867 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1174 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.879 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7629 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8958 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4045 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9368 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0532 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.3946 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1174 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.879 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7635 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4317 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9767 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8964 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9084 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.3167 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1326 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.825 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 -2.125000 0.363636 0.000000 2 6 0 -1.061423 1.185297 0.319816 3 6 0 -1.061423 2.529280 0.000034 4 6 0 -1.061423 2.529280 -2.139920 5 6 0 -1.061423 1.185297 -2.459702 6 6 0 -2.125000 0.363636 -2.139886 7 1 0 -2.063877 -0.688665 0.205578 8 1 0 -0.108597 0.717284 0.497871 9 1 0 -0.108597 0.717284 -2.637757 10 1 0 -3.119486 0.768917 -2.166109 11 1 0 -2.063877 -0.688665 -2.345464 12 1 0 -3.119486 0.768917 0.026223 13 1 0 -0.191887 3.124719 0.206666 14 1 0 -1.990441 3.068047 0.025953 15 1 0 -1.990441 3.068047 -2.165839 16 1 0 -0.191887 3.124719 -2.346552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412718 1.381503 0.000000 4 C 3.224976 2.802961 2.139954 0.000000 5 C 2.802937 2.779518 2.802961 1.381503 0.000000 6 C 2.139886 2.802937 3.224976 2.412718 1.381523 7 H 1.073935 2.128309 3.376734 4.106269 3.408866 8 H 2.106852 1.076391 2.106905 3.339034 3.142316 9 H 3.338968 3.142316 3.339034 2.106905 1.076391 10 H 2.417702 3.254047 3.467950 2.708355 2.120187 11 H 2.571434 3.408866 4.106269 3.376734 2.128309 12 H 1.074217 2.120187 2.708355 3.467950 3.254047 13 H 3.376865 2.128439 1.073935 2.572374 3.409834 14 H 2.707881 2.119948 1.074251 2.417509 3.253660 15 H 3.467391 3.253660 2.417509 1.074251 2.119948 16 H 4.106922 3.409834 2.572374 1.073935 2.128439 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338968 2.425953 0.000000 9 H 2.106852 3.726173 3.135628 0.000000 10 H 1.074217 2.977206 4.020561 3.048044 0.000000 11 H 1.073935 2.551042 3.726173 2.425953 1.808597 12 H 2.417702 1.808597 3.048044 4.020561 2.192332 13 H 4.106922 4.248087 2.426413 3.727388 4.444176 14 H 3.467391 3.761721 3.047971 4.020295 3.371332 15 H 2.707881 4.443185 4.020295 3.047971 2.561394 16 H 3.376865 4.955765 3.727388 2.426413 3.762074 11 12 13 14 15 11 H 0.000000 12 H 2.977206 0.000000 13 H 4.955765 3.762074 0.000000 14 H 4.443185 2.561394 1.808498 0.000000 15 H 3.761721 3.371332 2.977715 2.191792 0.000000 16 H 4.248087 4.444176 2.553218 2.977715 1.808498 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 -0.691897 -1.004172 1.069943 2 6 0 0.371680 -0.182511 1.389759 3 6 0 0.371680 1.161472 1.069977 4 6 0 0.371680 1.161472 -1.069977 5 6 0 0.371680 -0.182511 -1.389759 6 6 0 -0.691897 -1.004172 -1.069943 7 1 0 -0.630774 -2.056473 1.275521 8 1 0 1.324506 -0.650524 1.567814 9 1 0 1.324506 -0.650524 -1.567814 10 1 0 -1.686383 -0.598891 -1.096166 11 1 0 -0.630774 -2.056473 -1.275521 12 1 0 -1.686383 -0.598891 1.096166 13 1 0 1.241216 1.756911 1.276609 14 1 0 -0.557338 1.700239 1.095896 15 1 0 -0.557338 1.700239 -1.095896 16 1 0 1.241216 1.756911 -1.276609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349091 3.7587249 2.3802581 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 228.8299510530 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) = -234.540469062 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= 9.13D-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= 1.48D-02 4.43D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-04 2.47D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.39D-06 2.21D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.48D-09 9.54D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.82D-12 3.27D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.73D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 151 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 -- -10.17905 -10.17905 -10.17904 -10.17903 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75958 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02222 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18950 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26940 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48178 0.50549 0.54229 Alpha virt. eigenvalues -- 0.55704 0.55981 0.57933 0.61240 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64995 0.67850 0.72206 0.74161 Alpha virt. eigenvalues -- 0.78740 0.80553 0.84665 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95248 0.96988 0.99366 1.02552 1.13163 Alpha virt. eigenvalues -- 1.15342 1.22142 1.24559 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63385 1.66358 Alpha virt. eigenvalues -- 1.73483 1.77621 1.82363 1.86825 1.91885 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05889 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10204 2.17885 2.19780 2.27042 2.27189 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52110 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82974 2.87281 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27744 4.31845 4.40363 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096625 0.575849 -0.041885 -0.025136 -0.029086 0.108804 2 C 0.575849 4.718021 0.575910 -0.029074 -0.050079 -0.029086 3 C -0.041885 0.575910 5.096536 0.108785 -0.029074 -0.025136 4 C -0.025136 -0.029074 0.108785 5.096536 0.575910 -0.041885 5 C -0.029086 -0.050079 -0.029074 0.575910 4.718021 0.575849 6 C 0.108804 -0.029086 -0.025136 -0.041885 0.575849 5.096625 7 H 0.366582 -0.025942 0.005718 0.000257 0.000408 -0.008869 8 H -0.056202 0.380604 -0.056210 0.000434 -0.001402 0.000439 9 H 0.000439 -0.001402 0.000434 -0.056210 0.380604 -0.056202 10 H -0.014690 -0.001679 0.001409 -0.009744 -0.035259 0.372699 11 H -0.008869 0.000408 0.000257 0.005718 -0.025942 0.366582 12 H 0.372699 -0.035259 -0.009744 0.001409 -0.001679 -0.014690 13 H 0.005718 -0.025936 0.366574 -0.008862 0.000408 0.000257 14 H -0.009744 -0.035292 0.372691 -0.014702 -0.001683 0.001413 15 H 0.001413 -0.001683 -0.014702 0.372691 -0.035292 -0.009744 16 H 0.000257 0.000408 -0.008862 0.366574 -0.025936 0.005718 7 8 9 10 11 12 1 C 0.366582 -0.056202 0.000439 -0.014690 -0.008869 0.372699 2 C -0.025942 0.380604 -0.001402 -0.001679 0.000408 -0.035259 3 C 0.005718 -0.056210 0.000434 0.001409 0.000257 -0.009744 4 C 0.000257 0.000434 -0.056210 -0.009744 0.005718 0.001409 5 C 0.000408 -0.001402 0.380604 -0.035259 -0.025942 -0.001679 6 C -0.008869 0.000439 -0.056202 0.372699 0.366582 -0.014690 7 H 0.567296 -0.007521 0.000077 0.001115 -0.002172 -0.042044 8 H -0.007521 0.619653 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619653 0.006183 -0.007521 -0.000072 10 H 0.001115 -0.000072 0.006183 0.574835 -0.042044 -0.005141 11 H -0.002172 0.000077 -0.007521 -0.042044 0.567296 0.001115 12 H -0.042044 0.006183 -0.000072 -0.005141 0.001115 0.574835 13 H -0.000240 -0.007512 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007512 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001413 0.000257 2 C -0.025936 -0.035292 -0.001683 0.000408 3 C 0.366574 0.372691 -0.014702 -0.008862 4 C -0.008862 -0.014702 0.372691 0.366574 5 C 0.000408 -0.001683 -0.035292 -0.025936 6 C 0.000257 0.001413 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007512 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007512 10 H -0.000011 -0.000227 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000227 -0.000011 13 H 0.567296 -0.042050 0.001115 -0.002162 14 H -0.042050 0.574934 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574934 -0.042050 16 H -0.002162 0.001115 -0.042050 0.567296 Mulliken charges: 1 1 C -0.342773 2 C -0.015768 3 C -0.342699 4 C -0.342699 5 C -0.015768 6 C -0.342773 7 H 0.145399 8 H 0.115798 9 H 0.115798 10 H 0.147351 11 H 0.145399 12 H 0.147351 13 H 0.145383 14 H 0.147309 15 H 0.147309 16 H 0.145383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050023 2 C 0.100030 3 C -0.050007 4 C -0.050007 5 C 0.100030 6 C -0.050023 APT charges: 1 1 C -0.861197 2 C -0.425636 3 C -0.861417 4 C -0.861417 5 C -0.425636 6 C -0.861197 7 H 0.496049 8 H 0.400321 9 H 0.400321 10 H 0.377858 11 H 0.496049 12 H 0.377858 13 H 0.496361 14 H 0.377661 15 H 0.377661 16 H 0.496361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012710 2 C -0.025315 3 C 0.012605 4 C 0.012605 5 C -0.025315 6 C 0.012710 Electronic spatial extent (au): = 585.5468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= 0.0243 Z= 0.0000 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4860 YY= -35.5236 ZZ= -42.6462 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3993 YY= 2.3617 ZZ= -4.7609 XY= -0.0248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0136 YYY= -1.6013 ZZZ= 0.0000 XYY= 0.3964 XXY= 1.4083 XXZ= 0.0000 XZZ= 1.9508 YZZ= -0.9498 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2144 YYYY= -270.6008 ZZZZ= -413.3480 XXXY= -43.9594 XXXZ= 0.0000 YYYX= -42.3562 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6936 XXZZ= -83.3603 YYZZ= -108.0313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9579 N-N= 2.288299510530D+02 E-N=-1.000079376706D+03 KE= 2.325247109371D+02 Symmetry A' KE= 1.161674694471D+02 Symmetry A" KE= 1.163572414901D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.157 21.241 122.977 0.000 0.000 117.740 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 0.000181697 -0.002393726 -0.002473009 2 6 -0.002031434 0.000955239 0.009736465 3 6 0.001919561 0.001362984 -0.002615623 4 6 0.001919561 0.001362984 0.002615623 5 6 -0.002031434 0.000955239 -0.009736465 6 6 0.000181697 -0.002393726 0.002473009 7 1 -0.000229701 -0.009074079 0.002897045 8 1 0.009174623 -0.004483136 0.000936689 9 1 0.009174623 -0.004483136 -0.000936689 10 1 -0.008503586 0.003031890 -0.000704955 11 1 -0.000229701 -0.009074079 -0.002897045 12 1 -0.008503586 0.003031890 0.000704955 13 1 0.007058861 0.005712326 0.002859423 14 1 -0.007570022 0.004888501 0.000765028 15 1 -0.007570022 0.004888501 -0.000765028 16 1 0.007058861 0.005712326 -0.002859423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009736465 RMS 0.004892415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012875212 RMS 0.003904447 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 --- -0.03104 0.00194 0.00577 0.00800 0.01033 Eigenvalues --- 0.01107 0.01234 0.01527 0.02298 0.02572 Eigenvalues --- 0.02672 0.02723 0.02809 0.02832 0.03102 Eigenvalues --- 0.04173 0.04591 0.05261 0.05334 0.05432 Eigenvalues --- 0.05988 0.06170 0.06781 0.07162 0.09786 Eigenvalues --- 0.12171 0.12367 0.17216 0.32746 0.33756 Eigenvalues --- 0.37582 0.37968 0.38539 0.38735 0.38793 Eigenvalues --- 0.38819 0.38847 0.39091 0.40189 0.42208 Eigenvalues --- 0.46004 0.54863 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D16 1 0.51117 -0.50884 0.15727 -0.15727 0.15667 D53 D24 D40 D50 D6 1 -0.15667 -0.11656 0.11656 0.11626 -0.11626 RFO step: Lambda0=2.354974661D-07 Lambda=-4.84170266D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02527325 RMS(Int)= 0.00011634 Iteration 2 RMS(Cart)= 0.00009466 RMS(Int)= 0.00004895 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004895 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01284 0.00000 0.02268 0.02268 2.63338 R2 4.04380 0.00531 0.00000 0.08327 0.08336 4.12716 R3 2.02944 0.00943 0.00000 0.02369 0.02369 2.05313 R4 2.02998 0.00901 0.00000 0.02287 0.02287 2.05285 R5 2.61066 0.01288 0.00000 0.02229 0.02229 2.63295 R6 2.03408 0.01023 0.00000 0.02634 0.02634 2.06042 R7 4.04393 0.00520 0.00000 0.08571 0.08581 4.12973 R8 2.02944 0.00943 0.00000 0.02369 0.02369 2.05314 R9 2.03004 0.00899 0.00000 0.02279 0.02279 2.05284 R10 2.61066 0.01288 0.00000 0.02229 0.02229 2.63295 R11 2.03004 0.00899 0.00000 0.02279 0.02279 2.05284 R12 2.02944 0.00943 0.00000 0.02369 0.02369 2.05314 R13 2.61070 0.01284 0.00000 0.02268 0.02268 2.63338 R14 2.03408 0.01023 0.00000 0.02634 0.02634 2.06042 R15 2.02998 0.00901 0.00000 0.02287 0.02287 2.05285 R16 2.02944 0.00943 0.00000 0.02369 0.02369 2.05313 R17 4.14291 0.00115 0.00000 0.03830 0.03820 4.18111 R18 4.14189 0.00115 0.00000 0.04048 0.04039 4.18227 A1 1.80441 0.00074 0.00000 0.00634 0.00625 1.81066 A2 2.08822 -0.00009 0.00000 -0.00001 -0.00012 2.08809 A3 2.07451 0.00008 0.00000 -0.00028 -0.00028 2.07423 A4 1.76341 0.00087 0.00000 0.01551 0.01547 1.77888 A5 1.59521 -0.00113 0.00000 -0.01135 -0.01127 1.58394 A6 2.00171 -0.00028 0.00000 -0.00567 -0.00563 1.99608 A7 2.12353 0.00025 0.00000 0.00653 0.00647 2.13000 A8 2.05012 -0.00028 0.00000 -0.00492 -0.00492 2.04520 A9 2.05023 -0.00031 0.00000 -0.00516 -0.00515 2.04508 A10 1.80439 0.00075 0.00000 0.00589 0.00581 1.81019 A11 2.08846 -0.00011 0.00000 -0.00014 -0.00024 2.08822 A12 2.07410 0.00009 0.00000 0.00039 0.00039 2.07449 A13 1.76441 0.00084 0.00000 0.01454 0.01450 1.77891 A14 1.59493 -0.00111 0.00000 -0.01141 -0.01133 1.58359 A15 2.00148 -0.00028 0.00000 -0.00543 -0.00539 1.99610 A16 1.80439 0.00075 0.00000 0.00589 0.00581 1.81019 A17 1.59493 -0.00111 0.00000 -0.01141 -0.01133 1.58359 A18 1.76441 0.00084 0.00000 0.01454 0.01450 1.77891 A19 2.07410 0.00009 0.00000 0.00039 0.00039 2.07449 A20 2.08846 -0.00011 0.00000 -0.00014 -0.00024 2.08822 A21 2.00148 -0.00028 0.00000 -0.00543 -0.00539 1.99610 A22 2.12353 0.00025 0.00000 0.00653 0.00647 2.13000 A23 2.05023 -0.00031 0.00000 -0.00516 -0.00515 2.04508 A24 2.05012 -0.00028 0.00000 -0.00492 -0.00492 2.04520 A25 1.80441 0.00074 0.00000 0.00634 0.00625 1.81066 A26 1.59521 -0.00113 0.00000 -0.01135 -0.01127 1.58394 A27 1.76341 0.00087 0.00000 0.01551 0.01547 1.77888 A28 2.07451 0.00008 0.00000 -0.00028 -0.00028 2.07423 A29 2.08822 -0.00009 0.00000 -0.00001 -0.00012 2.08809 A30 2.00171 -0.00028 0.00000 -0.00567 -0.00563 1.99608 A31 1.54638 0.00113 0.00000 0.01135 0.01127 1.55766 A32 1.54638 0.00113 0.00000 0.01135 0.01127 1.55766 A33 1.54667 0.00111 0.00000 0.01141 0.01133 1.55800 A34 1.54667 0.00111 0.00000 0.01141 0.01133 1.55800 D1 1.13034 -0.00170 0.00000 -0.01630 -0.01629 1.11405 D2 -1.63880 -0.00058 0.00000 -0.00439 -0.00437 -1.64317 D3 3.07137 -0.00014 0.00000 0.00746 0.00743 3.07880 D4 0.30223 0.00098 0.00000 0.01937 0.01935 0.32159 D5 -0.60095 -0.00082 0.00000 -0.00649 -0.00652 -0.60746 D6 2.91310 0.00029 0.00000 0.00542 0.00541 2.91851 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00013 0.00000 0.00252 0.00255 -2.09429 D9 2.17055 0.00056 0.00000 0.00906 0.00915 2.17970 D10 -2.17055 -0.00056 0.00000 -0.00906 -0.00915 -2.17970 D11 2.01580 -0.00044 0.00000 -0.00654 -0.00660 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00013 0.00000 -0.00252 -0.00255 2.09429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00044 0.00000 0.00654 0.00660 -2.00919 D16 1.85236 0.00021 0.00000 0.00068 0.00064 1.85301 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79463 -0.00039 0.00000 -0.01103 -0.01108 -1.80571 D19 -1.13033 0.00169 0.00000 0.01652 0.01651 -1.11382 D20 -3.07271 0.00016 0.00000 -0.00567 -0.00563 -3.07834 D21 0.60047 0.00086 0.00000 0.00660 0.00663 0.60710 D22 1.63879 0.00058 0.00000 0.00466 0.00463 1.64342 D23 -0.30359 -0.00095 0.00000 -0.01753 -0.01751 -0.32110 D24 -2.91360 -0.00025 0.00000 -0.00526 -0.00525 -2.91885 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09633 -0.00010 0.00000 -0.00191 -0.00194 2.09439 D27 -2.17123 -0.00054 0.00000 -0.00835 -0.00843 -2.17966 D28 2.17123 0.00054 0.00000 0.00835 0.00843 2.17966 D29 -2.01562 0.00044 0.00000 0.00643 0.00649 -2.00913 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09633 0.00010 0.00000 0.00191 0.00194 -2.09439 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01562 -0.00044 0.00000 -0.00643 -0.00649 2.00913 D34 -1.85210 -0.00025 0.00000 -0.00026 -0.00022 -1.85232 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79558 0.00037 0.00000 0.00996 0.01001 1.80559 D37 1.13033 -0.00169 0.00000 -0.01652 -0.01651 1.11382 D38 -1.63879 -0.00058 0.00000 -0.00466 -0.00463 -1.64342 D39 -0.60047 -0.00086 0.00000 -0.00660 -0.00663 -0.60710 D40 2.91360 0.00025 0.00000 0.00526 0.00525 2.91885 D41 3.07271 -0.00016 0.00000 0.00567 0.00563 3.07834 D42 0.30359 0.00095 0.00000 0.01753 0.01751 0.32110 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85210 0.00025 0.00000 0.00026 0.00022 1.85232 D45 -1.79558 -0.00037 0.00000 -0.00996 -0.01001 -1.80559 D46 -1.13034 0.00170 0.00000 0.01630 0.01629 -1.11405 D47 0.60095 0.00082 0.00000 0.00649 0.00652 0.60746 D48 -3.07137 0.00014 0.00000 -0.00746 -0.00743 -3.07880 D49 1.63880 0.00058 0.00000 0.00439 0.00437 1.64317 D50 -2.91310 -0.00029 0.00000 -0.00542 -0.00541 -2.91851 D51 -0.30223 -0.00098 0.00000 -0.01937 -0.01935 -0.32159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85236 -0.00021 0.00000 -0.00068 -0.00064 -1.85301 D54 1.79463 0.00039 0.00000 0.01103 0.01108 1.80571 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 0.012875 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.078792 0.001800 NO RMS Displacement 0.025281 0.001200 NO Predicted change in Energy=-2.496843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128904 0.351431 0.022056 2 6 0 -1.063352 1.186246 0.353114 3 6 0 -1.054472 2.539780 0.022737 4 6 0 -1.054472 2.539780 -2.162623 5 6 0 -1.063352 1.186246 -2.493000 6 6 0 -2.128904 0.351431 -2.161942 7 1 0 -2.069760 -0.709958 0.246508 8 1 0 -0.099014 0.712847 0.539566 9 1 0 -0.099014 0.712847 -2.679452 10 1 0 -3.136542 0.757086 -2.176217 11 1 0 -2.069760 -0.709958 -2.386394 12 1 0 -3.136542 0.757086 0.036331 13 1 0 -0.178503 3.142034 0.247221 14 1 0 -1.991588 3.089051 0.036639 15 1 0 -1.991588 3.089051 -2.176525 16 1 0 -0.178503 3.142034 -2.387107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393527 0.000000 3 C 2.437884 1.393299 0.000000 4 C 3.273546 2.856758 2.185361 0.000000 5 C 2.856190 2.846114 2.856758 1.393299 0.000000 6 C 2.183998 2.856190 3.273546 2.437884 1.393527 7 H 1.086472 2.149375 3.411991 4.170793 3.480423 8 H 2.125768 1.090330 2.125488 3.398884 3.217221 9 H 3.398414 3.217221 3.398884 2.125488 1.090330 10 H 2.451998 3.298455 3.514031 2.741021 2.140711 11 H 2.632617 3.480423 4.170793 3.411991 2.149375 12 H 1.086322 2.140711 2.741021 3.514031 3.298455 13 H 3.412071 2.149250 1.086473 2.633891 3.480930 14 H 2.741101 2.140664 1.086314 2.452884 3.298691 15 H 3.513856 3.298691 2.452884 1.086314 2.140664 16 H 4.170803 3.480930 2.633891 1.086473 2.149250 6 7 8 9 10 6 C 0.000000 7 H 2.632617 0.000000 8 H 3.398414 2.448284 0.000000 9 H 2.125768 3.803873 3.219018 0.000000 10 H 1.086322 3.026522 4.074801 3.079249 0.000000 11 H 1.086472 2.632901 3.803873 2.448284 1.826038 12 H 2.451998 1.826038 3.079249 4.074801 2.212548 13 H 4.170803 4.291234 2.448006 3.804298 4.506775 14 H 3.513856 3.805604 3.079142 4.074964 3.412582 15 H 2.741101 4.506625 4.074964 3.079142 2.597880 16 H 3.412071 5.034940 3.804298 2.448006 3.805581 11 12 13 14 15 11 H 0.000000 12 H 3.026522 0.000000 13 H 5.034940 3.805581 0.000000 14 H 4.506625 2.597880 1.826042 0.000000 15 H 3.805604 3.412582 3.027314 2.213164 0.000000 16 H 4.291234 4.506775 2.634329 3.027314 1.826042 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 -0.176931 -1.218959 1.091999 2 6 0 0.411632 0.000020 1.423057 3 6 0 -0.176931 1.218925 1.092680 4 6 0 -0.176931 1.218925 -1.092680 5 6 0 0.411632 0.000020 -1.423057 6 6 0 -0.176931 -1.218959 -1.091999 7 1 0 0.343938 -2.145641 1.316451 8 1 0 1.485901 0.000082 1.609509 9 1 0 1.485901 0.000082 -1.609509 10 1 0 -1.260212 -1.298915 -1.106274 11 1 0 0.343938 -2.145641 -1.316451 12 1 0 -1.260212 -1.298915 1.106274 13 1 0 0.343950 2.145593 1.317164 14 1 0 -1.260202 1.298965 1.106582 15 1 0 -1.260202 1.298965 -1.106582 16 1 0 0.343950 2.145593 -1.317164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498250 3.6120230 2.3002847 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 225.7432810358 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\(b)\631 boat frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974069 0.000000 0.000000 -0.226250 Ang= -26.15 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) = -234.543050427 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000232696 -0.000131751 0.000265944 2 6 -0.000450708 0.000248568 0.000717468 3 6 0.000243430 -0.000106090 0.000431277 4 6 0.000243430 -0.000106090 -0.000431277 5 6 -0.000450708 0.000248568 -0.000717468 6 6 0.000232696 -0.000131751 -0.000265944 7 1 -0.000066550 -0.000383290 0.000288016 8 1 0.000465431 -0.000240715 -0.000000529 9 1 0.000465431 -0.000240715 0.000000529 10 1 -0.000368034 0.000114452 -0.000208201 11 1 -0.000066550 -0.000383290 -0.000288016 12 1 -0.000368034 0.000114452 0.000208201 13 1 0.000267608 0.000283019 0.000271838 14 1 -0.000323874 0.000215806 0.000170133 15 1 -0.000323874 0.000215806 -0.000170133 16 1 0.000267608 0.000283019 -0.000271838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717468 RMS 0.000308573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929212 RMS 0.000219550 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 --- -0.03106 0.00194 0.00577 0.00780 0.01042 Eigenvalues --- 0.01107 0.01234 0.01527 0.02298 0.02572 Eigenvalues --- 0.02672 0.02724 0.02809 0.02832 0.03102 Eigenvalues --- 0.04173 0.04591 0.05261 0.05334 0.05416 Eigenvalues --- 0.05987 0.06135 0.06781 0.06937 0.09786 Eigenvalues --- 0.12171 0.12367 0.17198 0.32745 0.33755 Eigenvalues --- 0.37581 0.37835 0.38537 0.38735 0.38793 Eigenvalues --- 0.38819 0.38822 0.38874 0.40188 0.42203 Eigenvalues --- 0.46002 0.54624 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 0.51526 -0.50849 -0.15672 0.15672 0.15575 D53 D24 D40 D50 D6 1 -0.15575 -0.11659 0.11659 0.11608 -0.11608 RFO step: Lambda0=2.196694166D-07 Lambda=-7.35846089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561109 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 ClnCor: largest displacement from symmetrization is 7.24D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00048 0.00000 -0.00042 -0.00042 2.63296 R2 4.12716 0.00086 0.00000 0.03651 0.03651 4.16367 R3 2.05313 0.00043 0.00000 0.00106 0.00106 2.05420 R4 2.05285 0.00038 0.00000 0.00108 0.00108 2.05393 R5 2.63295 0.00046 0.00000 0.00011 0.00011 2.63307 R6 2.06042 0.00052 0.00000 0.00158 0.00158 2.06201 R7 4.12973 0.00093 0.00000 0.03330 0.03330 4.16304 R8 2.05314 0.00043 0.00000 0.00106 0.00106 2.05420 R9 2.05284 0.00039 0.00000 0.00110 0.00110 2.05393 R10 2.63295 0.00046 0.00000 0.00011 0.00011 2.63307 R11 2.05284 0.00039 0.00000 0.00110 0.00110 2.05393 R12 2.05314 0.00043 0.00000 0.00106 0.00106 2.05420 R13 2.63338 0.00048 0.00000 -0.00042 -0.00042 2.63296 R14 2.06042 0.00052 0.00000 0.00158 0.00158 2.06201 R15 2.05285 0.00038 0.00000 0.00108 0.00108 2.05393 R16 2.05313 0.00043 0.00000 0.00106 0.00106 2.05420 R17 4.18111 0.00028 0.00000 0.02184 0.02184 4.20295 R18 4.18227 0.00029 0.00000 0.02045 0.02045 4.20272 A1 1.81066 0.00009 0.00000 -0.00390 -0.00389 1.80676 A2 2.08809 -0.00003 0.00000 0.00137 0.00136 2.08946 A3 2.07423 0.00000 0.00000 0.00151 0.00149 2.07572 A4 1.77888 0.00014 0.00000 0.00038 0.00038 1.77926 A5 1.58394 -0.00014 0.00000 -0.00358 -0.00358 1.58036 A6 1.99608 -0.00003 0.00000 0.00084 0.00083 1.99691 A7 2.13000 0.00006 0.00000 0.00381 0.00380 2.13380 A8 2.04520 -0.00006 0.00000 -0.00072 -0.00074 2.04447 A9 2.04508 -0.00004 0.00000 -0.00058 -0.00059 2.04449 A10 1.81019 0.00008 0.00000 -0.00332 -0.00332 1.80688 A11 2.08822 -0.00002 0.00000 0.00118 0.00118 2.08940 A12 2.07449 0.00001 0.00000 0.00115 0.00114 2.07563 A13 1.77891 0.00014 0.00000 0.00049 0.00049 1.77940 A14 1.58359 -0.00016 0.00000 -0.00314 -0.00314 1.58046 A15 1.99610 -0.00002 0.00000 0.00078 0.00077 1.99687 A16 1.81019 0.00008 0.00000 -0.00332 -0.00332 1.80688 A17 1.58359 -0.00016 0.00000 -0.00314 -0.00314 1.58046 A18 1.77891 0.00014 0.00000 0.00049 0.00049 1.77940 A19 2.07449 0.00001 0.00000 0.00115 0.00114 2.07563 A20 2.08822 -0.00002 0.00000 0.00118 0.00118 2.08940 A21 1.99610 -0.00002 0.00000 0.00078 0.00077 1.99687 A22 2.13000 0.00006 0.00000 0.00381 0.00380 2.13380 A23 2.04508 -0.00004 0.00000 -0.00058 -0.00059 2.04449 A24 2.04520 -0.00006 0.00000 -0.00072 -0.00074 2.04447 A25 1.81066 0.00009 0.00000 -0.00390 -0.00389 1.80676 A26 1.58394 -0.00014 0.00000 -0.00358 -0.00358 1.58036 A27 1.77888 0.00014 0.00000 0.00038 0.00038 1.77926 A28 2.07423 0.00000 0.00000 0.00151 0.00149 2.07572 A29 2.08809 -0.00003 0.00000 0.00137 0.00136 2.08946 A30 1.99608 -0.00003 0.00000 0.00084 0.00083 1.99691 A31 1.55766 0.00014 0.00000 0.00358 0.00358 1.56123 A32 1.55766 0.00014 0.00000 0.00358 0.00358 1.56123 A33 1.55800 0.00016 0.00000 0.00314 0.00314 1.56113 A34 1.55800 0.00016 0.00000 0.00314 0.00314 1.56113 D1 1.11405 -0.00021 0.00000 0.00535 0.00535 1.11940 D2 -1.64317 -0.00009 0.00000 -0.00181 -0.00181 -1.64498 D3 3.07880 0.00002 0.00000 0.00371 0.00371 3.08251 D4 0.32159 0.00014 0.00000 -0.00345 -0.00345 0.31814 D5 -0.60746 -0.00009 0.00000 0.01142 0.01142 -0.59604 D6 2.91851 0.00002 0.00000 0.00426 0.00426 2.92277 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09429 0.00002 0.00000 0.00008 0.00007 -2.09422 D9 2.17970 0.00007 0.00000 0.00003 0.00003 2.17973 D10 -2.17970 -0.00007 0.00000 -0.00003 -0.00003 -2.17973 D11 2.00919 -0.00005 0.00000 0.00005 0.00004 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09429 -0.00002 0.00000 -0.00008 -0.00007 2.09422 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00005 0.00000 -0.00005 -0.00004 -2.00923 D16 1.85301 0.00002 0.00000 -0.00631 -0.00631 1.84670 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80571 -0.00009 0.00000 0.00116 0.00116 -1.80455 D19 -1.11382 0.00021 0.00000 -0.00564 -0.00564 -1.11945 D20 -3.07834 -0.00001 0.00000 -0.00446 -0.00446 -3.08281 D21 0.60710 0.00007 0.00000 -0.01096 -0.01096 0.59614 D22 1.64342 0.00009 0.00000 0.00149 0.00149 1.64492 D23 -0.32110 -0.00013 0.00000 0.00266 0.00267 -0.31844 D24 -2.91885 -0.00005 0.00000 -0.00383 -0.00383 -2.92268 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09439 -0.00003 0.00000 -0.00022 -0.00022 2.09418 D27 -2.17966 -0.00007 0.00000 -0.00012 -0.00012 -2.17978 D28 2.17966 0.00007 0.00000 0.00012 0.00012 2.17978 D29 -2.00913 0.00004 0.00000 -0.00010 -0.00010 -2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09439 0.00003 0.00000 0.00022 0.00022 -2.09418 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00913 -0.00004 0.00000 0.00010 0.00010 2.00923 D34 -1.85232 0.00000 0.00000 0.00545 0.00545 -1.84687 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80559 0.00008 0.00000 -0.00083 -0.00083 1.80475 D37 1.11382 -0.00021 0.00000 0.00564 0.00564 1.11945 D38 -1.64342 -0.00009 0.00000 -0.00149 -0.00149 -1.64492 D39 -0.60710 -0.00007 0.00000 0.01096 0.01096 -0.59614 D40 2.91885 0.00005 0.00000 0.00383 0.00383 2.92268 D41 3.07834 0.00001 0.00000 0.00446 0.00446 3.08281 D42 0.32110 0.00013 0.00000 -0.00266 -0.00267 0.31844 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85232 0.00000 0.00000 -0.00545 -0.00545 1.84687 D45 -1.80559 -0.00008 0.00000 0.00083 0.00083 -1.80475 D46 -1.11405 0.00021 0.00000 -0.00535 -0.00535 -1.11940 D47 0.60746 0.00009 0.00000 -0.01142 -0.01142 0.59604 D48 -3.07880 -0.00002 0.00000 -0.00371 -0.00371 -3.08251 D49 1.64317 0.00009 0.00000 0.00181 0.00181 1.64498 D50 -2.91851 -0.00002 0.00000 -0.00426 -0.00426 -2.92277 D51 -0.32159 -0.00014 0.00000 0.00345 0.00345 -0.31814 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85301 -0.00002 0.00000 0.00631 0.00631 -1.84670 D54 1.80571 0.00009 0.00000 -0.00116 -0.00116 1.80455 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 0.000929 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.019233 0.001800 NO RMS Displacement 0.005615 0.001200 NO Predicted change in Energy=-3.684811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129509 0.350421 0.031716 2 6 0 -1.063410 1.186259 0.357449 3 6 0 -1.053998 2.540937 0.031549 4 6 0 -1.053998 2.540937 -2.171435 5 6 0 -1.063410 1.186259 -2.497335 6 6 0 -2.129509 0.350421 -2.171602 7 1 0 -2.070001 -0.711413 0.256685 8 1 0 -0.098327 0.712404 0.543785 9 1 0 -0.098327 0.712404 -2.683671 10 1 0 -3.137829 0.756028 -2.181996 11 1 0 -2.070001 -0.711413 -2.396571 12 1 0 -3.137829 0.756028 0.042110 13 1 0 -0.177504 3.143203 0.256672 14 1 0 -1.991556 3.090679 0.042049 15 1 0 -1.991556 3.090679 -2.181935 16 1 0 -0.177504 3.143203 -2.396558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.440304 1.393360 0.000000 4 C 3.287698 2.868883 2.202983 0.000000 5 C 2.869023 2.854784 2.868883 1.393360 0.000000 6 C 2.203317 2.869023 3.287698 2.440304 1.393304 7 H 1.087034 2.150475 3.414781 4.183994 3.492709 8 H 2.125782 1.091167 2.125847 3.410170 3.225575 9 H 3.410288 3.225575 3.410170 2.125847 1.091167 10 H 2.466119 3.307128 3.525341 2.743786 2.141904 11 H 2.650964 3.492709 4.183994 3.414781 2.150475 12 H 1.086892 2.141904 2.743786 3.525341 3.307128 13 H 3.414756 2.150491 1.087036 2.650787 3.492709 14 H 2.743748 2.141903 1.086895 2.465916 3.307075 15 H 3.525379 3.307075 2.465916 1.086895 2.141903 16 H 4.184073 3.492709 2.650787 1.087036 2.150491 6 7 8 9 10 6 C 0.000000 7 H 2.650964 0.000000 8 H 3.410288 2.448915 0.000000 9 H 2.125782 3.815816 3.227457 0.000000 10 H 1.086892 3.039869 4.082935 3.080934 0.000000 11 H 1.087034 2.653256 3.815816 2.448915 1.827480 12 H 2.466119 1.827480 3.080934 4.082935 2.224106 13 H 4.184073 4.294137 2.448976 3.815845 4.517658 14 H 3.525379 3.808954 3.080949 4.082899 3.422122 15 H 2.743748 4.517624 4.082899 3.080949 2.600873 16 H 3.414756 5.047704 3.815845 2.448976 3.808958 11 12 13 14 15 11 H 0.000000 12 H 3.039869 0.000000 13 H 5.047704 3.808958 0.000000 14 H 4.517624 2.600873 1.827458 0.000000 15 H 3.808954 3.422122 3.039794 2.223985 0.000000 16 H 4.294137 4.517658 2.653231 3.039794 1.827458 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 -0.176970 -1.220147 1.101659 2 6 0 0.411627 -0.000004 1.427392 3 6 0 -0.176970 1.220158 1.101492 4 6 0 -0.176970 1.220158 -1.101492 5 6 0 0.411627 -0.000004 -1.427392 6 6 0 -0.176970 -1.220147 -1.101659 7 1 0 0.344427 -2.147065 1.326628 8 1 0 1.486766 -0.000016 1.613728 9 1 0 1.486766 -0.000016 -1.613728 10 1 0 -1.260841 -1.300452 -1.112053 11 1 0 0.344427 -2.147065 -1.326628 12 1 0 -1.260841 -1.300452 1.112053 13 1 0 0.344371 2.147072 1.326615 14 1 0 -1.260846 1.300421 1.111992 15 1 0 -1.260846 1.300421 -1.111992 16 1 0 0.344371 2.147072 -1.326615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421595 3.5746033 2.2833066 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 225.2279391964 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\(b)\631 boat frequency.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) = -234.543091946 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 0.000007050 0.000015126 0.000088024 2 6 0.000006110 -0.000014518 0.000167931 3 6 -0.000009912 -0.000007464 0.000053950 4 6 -0.000009912 -0.000007464 -0.000053950 5 6 0.000006110 -0.000014518 -0.000167931 6 6 0.000007050 0.000015126 -0.000088024 7 1 -0.000003398 0.000036952 0.000031418 8 1 -0.000018836 0.000011786 -0.000017886 9 1 -0.000018836 0.000011786 0.000017886 10 1 0.000024542 -0.000010509 -0.000026268 11 1 -0.000003398 0.000036952 -0.000031418 12 1 0.000024542 -0.000010509 0.000026268 13 1 -0.000030030 -0.000019604 0.000026961 14 1 0.000024474 -0.000011769 0.000033220 15 1 0.000024474 -0.000011769 -0.000033220 16 1 -0.000030030 -0.000019604 -0.000026961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167931 RMS 0.000044710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174710 RMS 0.000031654 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 --- -0.03108 0.00194 0.00577 0.00751 0.01038 Eigenvalues --- 0.01107 0.01234 0.01527 0.02298 0.02572 Eigenvalues --- 0.02672 0.02701 0.02809 0.02832 0.03102 Eigenvalues --- 0.04172 0.04591 0.05261 0.05333 0.05372 Eigenvalues --- 0.05986 0.06083 0.06727 0.06781 0.09785 Eigenvalues --- 0.12171 0.12367 0.17111 0.32744 0.33755 Eigenvalues --- 0.37581 0.37841 0.38535 0.38735 0.38793 Eigenvalues --- 0.38819 0.38825 0.38877 0.40188 0.42203 Eigenvalues --- 0.46001 0.54628 Eigenvectors required to have negative eigenvalues: R2 R7 D44 D34 D16 1 -0.51182 0.51150 -0.15664 0.15664 0.15648 D53 D50 D6 D24 D40 1 -0.15648 0.11669 -0.11669 -0.11651 0.11651 RFO step: Lambda0=1.299585142D-08 Lambda=-2.16237109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106630 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 9.13D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00003 0.00000 -0.00014 -0.00014 2.63282 R2 4.16367 0.00017 0.00000 0.00629 0.00629 4.16996 R3 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R4 2.05393 -0.00003 0.00000 -0.00007 -0.00007 2.05385 R5 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 R6 2.06201 -0.00002 0.00000 -0.00005 -0.00005 2.06195 R7 4.16304 0.00015 0.00000 0.00688 0.00688 4.16992 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 2.63307 -0.00002 0.00000 -0.00024 -0.00024 2.63283 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 2.63296 -0.00003 0.00000 -0.00014 -0.00014 2.63282 R14 2.06201 -0.00002 0.00000 -0.00005 -0.00005 2.06195 R15 2.05393 -0.00003 0.00000 -0.00007 -0.00007 2.05385 R16 2.05420 -0.00003 0.00000 -0.00009 -0.00009 2.05411 R17 4.20295 0.00004 0.00000 0.00354 0.00354 4.20649 R18 4.20272 0.00004 0.00000 0.00370 0.00370 4.20643 A1 1.80676 0.00003 0.00000 -0.00045 -0.00045 1.80632 A2 2.08946 -0.00002 0.00000 0.00012 0.00012 2.08958 A3 2.07572 0.00000 0.00000 0.00017 0.00017 2.07589 A4 1.77926 0.00002 0.00000 0.00017 0.00017 1.77943 A5 1.58036 -0.00003 0.00000 -0.00067 -0.00067 1.57969 A6 1.99691 0.00000 0.00000 0.00020 0.00020 1.99711 A7 2.13380 -0.00007 0.00000 0.00023 0.00023 2.13403 A8 2.04447 0.00003 0.00000 0.00011 0.00011 2.04458 A9 2.04449 0.00003 0.00000 0.00009 0.00009 2.04458 A10 1.80688 0.00004 0.00000 -0.00056 -0.00056 1.80632 A11 2.08940 -0.00002 0.00000 0.00018 0.00018 2.08958 A12 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A13 1.77940 0.00002 0.00000 0.00001 0.00001 1.77941 A14 1.58046 -0.00003 0.00000 -0.00077 -0.00077 1.57968 A15 1.99687 0.00000 0.00000 0.00025 0.00025 1.99711 A16 1.80688 0.00004 0.00000 -0.00056 -0.00056 1.80632 A17 1.58046 -0.00003 0.00000 -0.00077 -0.00077 1.57968 A18 1.77940 0.00002 0.00000 0.00001 0.00001 1.77941 A19 2.07563 0.00000 0.00000 0.00026 0.00026 2.07589 A20 2.08940 -0.00002 0.00000 0.00018 0.00018 2.08958 A21 1.99687 0.00000 0.00000 0.00025 0.00025 1.99711 A22 2.13380 -0.00007 0.00000 0.00023 0.00023 2.13403 A23 2.04449 0.00003 0.00000 0.00009 0.00009 2.04458 A24 2.04447 0.00003 0.00000 0.00011 0.00011 2.04458 A25 1.80676 0.00003 0.00000 -0.00045 -0.00045 1.80632 A26 1.58036 -0.00003 0.00000 -0.00067 -0.00067 1.57969 A27 1.77926 0.00002 0.00000 0.00017 0.00017 1.77943 A28 2.07572 0.00000 0.00000 0.00017 0.00017 2.07589 A29 2.08946 -0.00002 0.00000 0.00012 0.00012 2.08958 A30 1.99691 0.00000 0.00000 0.00020 0.00020 1.99711 A31 1.56123 0.00003 0.00000 0.00067 0.00067 1.56190 A32 1.56123 0.00003 0.00000 0.00067 0.00067 1.56190 A33 1.56113 0.00003 0.00000 0.00077 0.00077 1.56191 A34 1.56113 0.00003 0.00000 0.00077 0.00077 1.56191 D1 1.11940 -0.00004 0.00000 0.00097 0.00097 1.12036 D2 -1.64498 -0.00001 0.00000 -0.00034 -0.00034 -1.64532 D3 3.08251 0.00001 0.00000 0.00092 0.00092 3.08343 D4 0.31814 0.00003 0.00000 -0.00039 -0.00039 0.31775 D5 -0.59604 -0.00002 0.00000 0.00197 0.00197 -0.59406 D6 2.92277 0.00000 0.00000 0.00067 0.00067 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09422 0.00000 0.00000 0.00008 0.00008 -2.09414 D9 2.17973 0.00000 0.00000 0.00002 0.00002 2.17975 D10 -2.17973 0.00000 0.00000 -0.00002 -0.00002 -2.17975 D11 2.00923 0.00000 0.00000 0.00006 0.00006 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09422 0.00000 0.00000 -0.00008 -0.00008 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00930 D16 1.84670 0.00002 0.00000 -0.00088 -0.00088 1.84582 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80455 -0.00001 0.00000 0.00010 0.00010 -1.80445 D19 -1.11945 0.00004 0.00000 -0.00091 -0.00091 -1.12037 D20 -3.08281 -0.00001 0.00000 -0.00061 -0.00061 -3.08342 D21 0.59614 0.00002 0.00000 -0.00208 -0.00208 0.59406 D22 1.64492 0.00001 0.00000 0.00040 0.00040 1.64531 D23 -0.31844 -0.00003 0.00000 0.00070 0.00070 -0.31773 D24 -2.92268 0.00000 0.00000 -0.00077 -0.00077 -2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09418 0.00000 0.00000 -0.00004 -0.00004 2.09414 D27 -2.17978 0.00000 0.00000 0.00003 0.00003 -2.17975 D28 2.17978 0.00000 0.00000 -0.00003 -0.00003 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 -2.09418 0.00000 0.00000 0.00004 0.00004 -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 -1.84687 -0.00003 0.00000 0.00105 0.00105 -1.84583 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80475 0.00001 0.00000 -0.00033 -0.00033 1.80442 D37 1.11945 -0.00004 0.00000 0.00091 0.00091 1.12037 D38 -1.64492 -0.00001 0.00000 -0.00040 -0.00040 -1.64531 D39 -0.59614 -0.00002 0.00000 0.00208 0.00208 -0.59406 D40 2.92268 0.00000 0.00000 0.00077 0.00077 2.92344 D41 3.08281 0.00001 0.00000 0.00061 0.00061 3.08342 D42 0.31844 0.00003 0.00000 -0.00070 -0.00070 0.31773 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84687 0.00003 0.00000 -0.00105 -0.00105 1.84583 D45 -1.80475 -0.00001 0.00000 0.00033 0.00033 -1.80442 D46 -1.11940 0.00004 0.00000 -0.00097 -0.00097 -1.12036 D47 0.59604 0.00002 0.00000 -0.00197 -0.00197 0.59406 D48 -3.08251 -0.00001 0.00000 -0.00092 -0.00092 -3.08343 D49 1.64498 0.00001 0.00000 0.00034 0.00034 1.64532 D50 -2.92277 0.00000 0.00000 -0.00067 -0.00067 -2.92344 D51 -0.31814 -0.00003 0.00000 0.00039 0.00039 -0.31775 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84670 -0.00002 0.00000 0.00088 0.00088 -1.84582 D54 1.80455 0.00001 0.00000 -0.00010 -0.00010 1.80445 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 0.003467 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-1.074687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129508 0.350421 0.033380 2 6 0 -1.063260 1.186188 0.358487 3 6 0 -1.054023 2.540923 0.033370 4 6 0 -1.054023 2.540923 -2.173256 5 6 0 -1.063260 1.186188 -2.498373 6 6 0 -2.129508 0.350421 -2.173266 7 1 0 -2.070141 -0.711339 0.258519 8 1 0 -0.098213 0.712374 0.544950 9 1 0 -0.098213 0.712374 -2.684836 10 1 0 -3.137720 0.756210 -2.182932 11 1 0 -2.070141 -0.711339 -2.398405 12 1 0 -3.137720 0.756210 0.043046 13 1 0 -0.177626 3.143247 0.258489 14 1 0 -1.991642 3.090493 0.043029 15 1 0 -1.991642 3.090493 -2.182915 16 1 0 -0.177626 3.143247 -2.398375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440280 1.393232 0.000000 4 C 3.290017 2.871431 2.206626 0.000000 5 C 2.871439 2.856860 2.871431 1.393232 0.000000 6 C 2.206646 2.871439 3.290017 2.440280 1.393229 7 H 1.086989 2.150444 3.414732 4.186076 3.494978 8 H 2.125764 1.091138 2.125765 3.412596 3.227635 9 H 3.412604 3.227635 3.412596 2.125765 1.091138 10 H 2.468440 3.308637 3.526895 2.743554 2.141908 11 H 2.654136 3.494978 4.186076 3.414732 2.150444 12 H 1.086853 2.141908 2.743554 3.526895 3.308637 13 H 3.414732 2.150449 1.086989 2.654101 3.494956 14 H 2.743556 2.141912 1.086853 2.468416 3.308625 15 H 3.526892 3.308625 2.468416 1.086853 2.141912 16 H 4.186067 3.494956 2.654101 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654136 0.000000 8 H 3.412604 2.448979 0.000000 9 H 2.125764 3.818219 3.229786 0.000000 10 H 1.086853 3.042057 4.084344 3.080979 0.000000 11 H 1.086989 2.656925 3.818219 2.448979 1.827526 12 H 2.468440 1.827526 3.080979 4.084344 2.225978 13 H 4.186067 4.294117 2.448981 3.818195 4.518921 14 H 3.526892 3.808743 3.080982 4.084333 3.423051 15 H 2.743556 4.518926 4.084333 3.080982 2.600457 16 H 3.414732 5.049607 3.818195 2.448981 3.808743 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049607 3.808743 0.000000 14 H 4.518926 2.600457 1.827529 0.000000 15 H 3.808743 3.423051 3.042022 2.225945 0.000000 16 H 4.294117 4.518921 2.656865 3.042022 1.827529 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 -0.177010 -1.220140 1.103323 2 6 0 0.411760 -0.000001 1.428430 3 6 0 -0.177010 1.220140 1.103313 4 6 0 -0.177010 1.220140 -1.103313 5 6 0 0.411760 -0.000001 -1.428430 6 6 0 -0.177010 -1.220140 -1.103323 7 1 0 0.344221 -2.147058 1.328462 8 1 0 1.486848 0.000001 1.614893 9 1 0 1.486848 0.000001 -1.614893 10 1 0 -1.260866 -1.300227 -1.112989 11 1 0 0.344221 -2.147058 -1.328462 12 1 0 -1.260866 -1.300227 1.112989 13 1 0 0.344225 2.147060 1.328432 14 1 0 -1.260866 1.300229 1.112972 15 1 0 -1.260866 1.300229 -1.112972 16 1 0 0.344225 2.147060 -1.328432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421674 3.5671643 2.2803440 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 225.1462261362 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\(b)\631 boat frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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 -0.000003408 -0.000000682 0.000005083 2 6 0.000007530 -0.000002600 0.000013327 3 6 -0.000001378 0.000002185 0.000002241 4 6 -0.000001378 0.000002185 -0.000002241 5 6 0.000007530 -0.000002600 -0.000013327 6 6 -0.000003408 -0.000000682 -0.000005083 7 1 -0.000000190 0.000006764 -0.000000687 8 1 -0.000008032 0.000003886 -0.000002027 9 1 -0.000008032 0.000003886 0.000002027 10 1 0.000005903 -0.000001939 -0.000000087 11 1 -0.000000190 0.000006764 0.000000687 12 1 0.000005903 -0.000001939 0.000000087 13 1 -0.000005839 -0.000004011 0.000000559 14 1 0.000005414 -0.000003604 0.000001430 15 1 0.000005414 -0.000003604 -0.000001430 16 1 -0.000005839 -0.000004011 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013327 RMS 0.000004805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009137 RMS 0.000003019 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 --- -0.03108 0.00194 0.00577 0.00770 0.01040 Eigenvalues --- 0.01107 0.01234 0.01526 0.02298 0.02572 Eigenvalues --- 0.02671 0.02701 0.02809 0.02832 0.03102 Eigenvalues --- 0.04172 0.04591 0.05261 0.05333 0.05374 Eigenvalues --- 0.05987 0.06090 0.06735 0.06781 0.09785 Eigenvalues --- 0.12171 0.12367 0.17111 0.32744 0.33755 Eigenvalues --- 0.37581 0.37829 0.38535 0.38735 0.38792 Eigenvalues --- 0.38810 0.38819 0.38865 0.40188 0.42203 Eigenvalues --- 0.46001 0.54608 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D34 1 -0.51236 0.51088 -0.15680 0.15680 0.15644 D44 D50 D6 D40 D24 1 -0.15644 0.11684 -0.11684 0.11641 -0.11641 RFO step: Lambda0=1.269707776D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16996 0.00001 0.00000 0.00027 0.00027 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16992 0.00001 0.00000 0.00031 0.00031 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 2.63283 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 2.63282 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 4.20649 0.00000 0.00000 0.00006 0.00006 4.20655 R18 4.20643 0.00000 0.00000 0.00012 0.00012 4.20655 A1 1.80632 0.00000 0.00000 0.00000 0.00000 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 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 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 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80632 0.00000 0.00000 -0.00001 -0.00001 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 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 -0.00001 -0.00001 1.80631 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A18 1.77941 0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57969 0.00000 0.00000 -0.00005 -0.00005 1.57964 A27 1.77943 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 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56190 0.00000 0.00000 0.00005 0.00005 1.56195 A32 1.56190 0.00000 0.00000 0.00005 0.00005 1.56195 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12036 0.00000 0.00000 0.00002 0.00002 1.12039 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D4 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D5 -0.59406 0.00000 0.00000 0.00008 0.00008 -0.59398 D6 2.92344 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 -0.00003 -0.00003 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D19 -1.12037 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D20 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D21 0.59406 0.00000 0.00000 -0.00008 -0.00008 0.59398 D22 1.64531 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31773 0.00000 0.00000 0.00002 0.00002 -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 -1.84583 0.00000 0.00000 0.00004 0.00004 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 D37 1.12037 0.00000 0.00000 0.00002 0.00002 1.12039 D38 -1.64531 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 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D42 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31771 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00000 0.00000 -0.00004 -0.00004 1.84579 D45 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80442 D46 -1.12036 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D47 0.59406 0.00000 0.00000 -0.00008 -0.00008 0.59398 D48 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31775 0.00000 0.00000 0.00003 0.00003 -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 1.80445 0.00000 0.00000 -0.00003 -0.00003 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 0.000182 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.486569D-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) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7241 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5096 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2709 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4946 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7243 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9527 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4262 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4946 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9527 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4262 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2709 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4943 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5096 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7241 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4904 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4904 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4908 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1921 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6676 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0374 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -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) 124.8904 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -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) 105.7578 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3872 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1923 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0371 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2696 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2048 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9854 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8903 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8903 -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) -119.9854 -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) -105.7581 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3859 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1923 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2696 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0371 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2048 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7581 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3859 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1921 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0374 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6676 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5007 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2057 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7578 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3872 -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 -2.129508 0.350421 0.033380 2 6 0 -1.063260 1.186188 0.358487 3 6 0 -1.054023 2.540923 0.033370 4 6 0 -1.054023 2.540923 -2.173256 5 6 0 -1.063260 1.186188 -2.498373 6 6 0 -2.129508 0.350421 -2.173266 7 1 0 -2.070141 -0.711339 0.258519 8 1 0 -0.098213 0.712374 0.544950 9 1 0 -0.098213 0.712374 -2.684836 10 1 0 -3.137720 0.756210 -2.182932 11 1 0 -2.070141 -0.711339 -2.398405 12 1 0 -3.137720 0.756210 0.043046 13 1 0 -0.177626 3.143247 0.258489 14 1 0 -1.991642 3.090493 0.043029 15 1 0 -1.991642 3.090493 -2.182915 16 1 0 -0.177626 3.143247 -2.398375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440280 1.393232 0.000000 4 C 3.290017 2.871431 2.206626 0.000000 5 C 2.871439 2.856860 2.871431 1.393232 0.000000 6 C 2.206646 2.871439 3.290017 2.440280 1.393229 7 H 1.086989 2.150444 3.414732 4.186076 3.494978 8 H 2.125764 1.091138 2.125765 3.412596 3.227635 9 H 3.412604 3.227635 3.412596 2.125765 1.091138 10 H 2.468440 3.308637 3.526895 2.743554 2.141908 11 H 2.654136 3.494978 4.186076 3.414732 2.150444 12 H 1.086853 2.141908 2.743554 3.526895 3.308637 13 H 3.414732 2.150449 1.086989 2.654101 3.494956 14 H 2.743556 2.141912 1.086853 2.468416 3.308625 15 H 3.526892 3.308625 2.468416 1.086853 2.141912 16 H 4.186067 3.494956 2.654101 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654136 0.000000 8 H 3.412604 2.448979 0.000000 9 H 2.125764 3.818219 3.229786 0.000000 10 H 1.086853 3.042057 4.084344 3.080979 0.000000 11 H 1.086989 2.656925 3.818219 2.448979 1.827526 12 H 2.468440 1.827526 3.080979 4.084344 2.225978 13 H 4.186067 4.294117 2.448981 3.818195 4.518921 14 H 3.526892 3.808743 3.080982 4.084333 3.423051 15 H 2.743556 4.518926 4.084333 3.080982 2.600457 16 H 3.414732 5.049607 3.818195 2.448981 3.808743 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049607 3.808743 0.000000 14 H 4.518926 2.600457 1.827529 0.000000 15 H 3.808743 3.423051 3.042022 2.225945 0.000000 16 H 4.294117 4.518921 2.656865 3.042022 1.827529 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 -0.177010 -1.220140 1.103323 2 6 0 0.411760 -0.000001 1.428430 3 6 0 -0.177010 1.220140 1.103313 4 6 0 -0.177010 1.220140 -1.103313 5 6 0 0.411760 -0.000001 -1.428430 6 6 0 -0.177010 -1.220140 -1.103323 7 1 0 0.344221 -2.147058 1.328462 8 1 0 1.486848 0.000001 1.614893 9 1 0 1.486848 0.000001 -1.614893 10 1 0 -1.260866 -1.300227 -1.112989 11 1 0 0.344221 -2.147058 -1.328462 12 1 0 -1.260866 -1.300227 1.112989 13 1 0 0.344225 2.147060 1.328432 14 1 0 -1.260866 1.300229 1.112972 15 1 0 -1.260866 1.300229 -1.112972 16 1 0 0.344225 2.147060 -1.328432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421674 3.5671643 2.2803440 ********************************************************************** 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 0.89973 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 1.60701 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 2.35460 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 5.092616 0.566550 -0.042817 -0.021190 -0.023316 0.107703 2 C 0.566550 4.723791 0.566545 -0.023317 -0.041573 -0.023316 3 C -0.042817 0.566545 5.092620 0.107707 -0.023317 -0.021190 4 C -0.021190 -0.023317 0.107707 5.092620 0.566545 -0.042817 5 C -0.023316 -0.041573 -0.023317 0.566545 4.723791 0.566550 6 C 0.107703 -0.023316 -0.021190 -0.042817 0.566550 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 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 -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013109 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035404 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 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013109 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001471 -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 -0.001471 0.000054 -0.007039 -0.041537 0.567531 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 -0.035403 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013110 -0.007184 4 C -0.007184 -0.013110 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035403 -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 -0.001472 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020184 3 C -0.338320 4 C -0.338320 5 C -0.020184 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145584 11 H 0.144298 12 H 0.145584 13 H 0.144299 14 H 0.145585 15 H 0.145585 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096874 3 C -0.048437 4 C -0.048437 5 C 0.096874 6 C -0.048438 Electronic spatial extent (au): = 605.5354 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= 2.5292 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8297 YYYY= -319.1258 ZZZZ= -436.1298 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= 2.251462261362D+02 E-N=-9.924398621440D+02 KE= 2.321693802632D+02 Symmetry A' KE= 1.160490427590D+02 Symmetry A" KE= 1.161203375042D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FTS|RB3LYP|6-31G(d)|C6H10|YW10612|26- Feb-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,-2.1295082952,0.3504209542,0.0333797 62|C,-1.0632597604,1.1861875236,0.3584869589|C,-1.0540233482,2.5409233 655,0.0333700405|C,-1.0540233482,2.5409233655,-2.1732560405|C,-1.06325 97604,1.1861875236,-2.4983729589|C,-2.1295082952,0.3504209542,-2.17326 5762|H,-2.0701409501,-0.711338611,0.2585194576|H,-0.0982134232,0.71237 42583,0.5449499966|H,-0.0982134232,0.7123742583,-2.6848359966|H,-3.137 7202072,0.7562099274,-2.1829320603|H,-2.0701409501,-0.711338611,-2.398 4054576|H,-3.1377202072,0.7562099274,0.0430460603|H,-0.1776257049,3.14 32470485,0.25848948|H,-1.9916421515,3.0904934102,0.0430293976|H,-1.991 6421515,3.0904934102,-2.1829153976|H,-0.1776257049,3.1432470485,-2.398 37548||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=3.169e -009|RMSF=4.805e-006|Dipole=-0.0216456,0.0106402,0.|Quadrupole=1.69887 42,1.7183368,-3.4172111,0.0126116,0.,0.|PG=CS [X(C6H10)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 05:45:54 2016. 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\(b)\631 boat frequency.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1295082952,0.3504209542,0.033379762 C,0,-1.0632597604,1.1861875236,0.3584869589 C,0,-1.0540233482,2.5409233655,0.0333700405 C,0,-1.0540233482,2.5409233655,-2.1732560405 C,0,-1.0632597604,1.1861875236,-2.4983729589 C,0,-2.1295082952,0.3504209542,-2.173265762 H,0,-2.0701409501,-0.711338611,0.2585194576 H,0,-0.0982134232,0.7123742583,0.5449499966 H,0,-0.0982134232,0.7123742583,-2.6848359966 H,0,-3.1377202072,0.7562099274,-2.1829320603 H,0,-2.0701409501,-0.711338611,-2.3984054576 H,0,-3.1377202072,0.7562099274,0.0430460603 H,0,-0.1776257049,3.1432470485,0.25848948 H,0,-1.9916421515,3.0904934102,0.0430293976 H,0,-1.9916421515,3.0904934102,-2.1829153976 H,0,-0.1776257049,3.1432470485,-2.39837548 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) 2.226 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4943 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7241 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9395 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5096 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2709 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4946 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7243 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9396 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9527 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5092 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4262 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4946 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5092 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9527 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9396 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7243 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4262 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2709 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1456 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4943 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5096 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9395 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7241 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4904 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4904 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4908 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4908 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1921 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2697 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6676 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2057 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0374 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5007 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) 124.8904 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8904 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) 105.7578 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3872 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1923 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6668 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0371 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2696 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2048 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.501 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9854 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8903 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8903 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) -119.9854 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) -105.7581 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3859 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1923 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2696 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0371 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.501 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2048 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7581 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3859 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1921 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0374 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6676 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2697 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5007 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2057 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7578 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3872 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 -2.129508 0.350421 0.033380 2 6 0 -1.063260 1.186188 0.358487 3 6 0 -1.054023 2.540923 0.033370 4 6 0 -1.054023 2.540923 -2.173256 5 6 0 -1.063260 1.186188 -2.498373 6 6 0 -2.129508 0.350421 -2.173266 7 1 0 -2.070141 -0.711339 0.258519 8 1 0 -0.098213 0.712374 0.544950 9 1 0 -0.098213 0.712374 -2.684836 10 1 0 -3.137720 0.756210 -2.182932 11 1 0 -2.070141 -0.711339 -2.398405 12 1 0 -3.137720 0.756210 0.043046 13 1 0 -0.177626 3.143247 0.258489 14 1 0 -1.991642 3.090493 0.043029 15 1 0 -1.991642 3.090493 -2.182915 16 1 0 -0.177626 3.143247 -2.398375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.440280 1.393232 0.000000 4 C 3.290017 2.871431 2.206626 0.000000 5 C 2.871439 2.856860 2.871431 1.393232 0.000000 6 C 2.206646 2.871439 3.290017 2.440280 1.393229 7 H 1.086989 2.150444 3.414732 4.186076 3.494978 8 H 2.125764 1.091138 2.125765 3.412596 3.227635 9 H 3.412604 3.227635 3.412596 2.125765 1.091138 10 H 2.468440 3.308637 3.526895 2.743554 2.141908 11 H 2.654136 3.494978 4.186076 3.414732 2.150444 12 H 1.086853 2.141908 2.743554 3.526895 3.308637 13 H 3.414732 2.150449 1.086989 2.654101 3.494956 14 H 2.743556 2.141912 1.086853 2.468416 3.308625 15 H 3.526892 3.308625 2.468416 1.086853 2.141912 16 H 4.186067 3.494956 2.654101 1.086989 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654136 0.000000 8 H 3.412604 2.448979 0.000000 9 H 2.125764 3.818219 3.229786 0.000000 10 H 1.086853 3.042057 4.084344 3.080979 0.000000 11 H 1.086989 2.656925 3.818219 2.448979 1.827526 12 H 2.468440 1.827526 3.080979 4.084344 2.225978 13 H 4.186067 4.294117 2.448981 3.818195 4.518921 14 H 3.526892 3.808743 3.080982 4.084333 3.423051 15 H 2.743556 4.518926 4.084333 3.080982 2.600457 16 H 3.414732 5.049607 3.818195 2.448981 3.808743 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049607 3.808743 0.000000 14 H 4.518926 2.600457 1.827529 0.000000 15 H 3.808743 3.423051 3.042022 2.225945 0.000000 16 H 4.294117 4.518921 2.656865 3.042022 1.827529 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 -0.177010 -1.220140 1.103323 2 6 0 0.411760 -0.000001 1.428430 3 6 0 -0.177010 1.220140 1.103313 4 6 0 -0.177010 1.220140 -1.103313 5 6 0 0.411760 -0.000001 -1.428430 6 6 0 -0.177010 -1.220140 -1.103323 7 1 0 0.344221 -2.147058 1.328462 8 1 0 1.486848 0.000001 1.614893 9 1 0 1.486848 0.000001 -1.614893 10 1 0 -1.260866 -1.300227 -1.112989 11 1 0 0.344221 -2.147058 -1.328462 12 1 0 -1.260866 -1.300227 1.112989 13 1 0 0.344225 2.147060 1.328432 14 1 0 -1.260866 1.300229 1.112972 15 1 0 -1.260866 1.300229 -1.112972 16 1 0 0.344225 2.147060 -1.328432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421674 3.5671643 2.2803440 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 225.1462261362 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: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\(b)\631 boat frequency.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 3.19D-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= 1.60D-14 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 0.89973 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 1.60701 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 2.35460 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 5.092616 0.566550 -0.042817 -0.021190 -0.023316 0.107703 2 C 0.566550 4.723791 0.566545 -0.023317 -0.041573 -0.023316 3 C -0.042817 0.566545 5.092620 0.107707 -0.023317 -0.021190 4 C -0.021190 -0.023317 0.107707 5.092620 0.566545 -0.042817 5 C -0.023316 -0.041573 -0.023317 0.566545 4.723791 0.566550 6 C 0.107703 -0.023316 -0.021190 -0.042817 0.566550 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 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 -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013109 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035404 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 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013109 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001471 -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 -0.001471 0.000054 -0.007039 -0.041537 0.567531 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 -0.035403 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013110 -0.007184 4 C -0.007184 -0.013110 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035403 -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 -0.001472 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020184 3 C -0.338320 4 C -0.338320 5 C -0.020184 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 10 H 0.145584 11 H 0.144298 12 H 0.145584 13 H 0.144299 14 H 0.145585 15 H 0.145585 16 H 0.144299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096874 3 C -0.048437 4 C -0.048437 5 C 0.096874 6 C -0.048438 APT charges: 1 1 C 0.081458 2 C -0.122100 3 C 0.081456 4 C 0.081456 5 C -0.122100 6 C 0.081458 7 H -0.008568 8 H 0.004149 9 H 0.004149 10 H -0.013914 11 H -0.008568 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 -0.117950 3 C 0.058975 4 C 0.058975 5 C -0.117950 6 C 0.058975 Electronic spatial extent (au): = 605.5354 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= 2.5292 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8297 YYYY= -319.1258 ZZZZ= -436.1298 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= 2.251462261362D+02 E-N=-9.924398623531D+02 KE= 2.321693803618D+02 Symmetry A' KE= 1.160490428100D+02 Symmetry A" KE= 1.161203375518D+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 --- -530.3617 -8.3752 -0.0006 0.0004 0.0007 15.4422 Low frequencies --- 17.5937 135.6207 261.7089 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198205 1.2073652 4.5752232 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 -- -530.3617 135.5648 261.7089 Red. masses -- 9.1581 2.2437 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 -- 339.3033 384.8780 401.5948 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 -- 403.9609 437.1306 747.4784 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 -- 769.4289 783.1808 831.6863 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6883 1.6989 23.3338 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 0.05 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.05 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 960.6745 981.8986 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4279 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 -- 989.3988 1013.0466 1020.1662 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2421 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 -- 1037.4166 1040.7541 1080.0402 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1736 42.6348 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 -- 1081.2993 1284.8511 1286.6877 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2330 0.8669 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 -- 1293.9507 1305.2657 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 -- 1460.1387 1542.4941 1556.7202 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4693 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 -- 1575.2206 1639.2822 3134.9569 Red. masses -- 1.8793 3.4708 1.0843 Frc consts -- 2.7475 5.4952 6.2788 IR Inten -- 0.2023 0.0000 8.5657 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 -- 3138.1624 3147.7881 3151.7628 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3446 0.0000 10.7327 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 -- 3157.2603 3162.8904 3226.1149 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8469 IR Inten -- 31.5514 5.2553 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 3237.4281 3241.2025 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5836 48.4596 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 -- 406.27492 505.93162 791.43373 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 2.28034 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: 195.05 376.54 488.18 553.75 577.80 (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 0.611723D-51 -51.213445 -117.923316 Total V=0 0.336867D+14 13.527459 31.148125 Vib (Bot) 0.144960D-63 -63.838752 -146.994159 Vib (Bot) 1 0.150168D+01 0.176578 0.406586 Vib (Bot) 2 0.741542D+00 -0.129864 -0.299024 Vib (Bot) 3 0.547495D+00 -0.261620 -0.602403 Vib (Bot) 4 0.468165D+00 -0.329601 -0.758934 Vib (Bot) 5 0.443303D+00 -0.353300 -0.813502 Vib (Bot) 6 0.439939D+00 -0.356608 -0.821119 Vib (Bot) 7 0.396370D+00 -0.401900 -0.925408 Vib (V=0) 0.798274D+01 0.902152 2.077281 Vib (V=0) 1 0.208273D+01 0.318634 0.733682 Vib (V=0) 2 0.139436D+01 0.144376 0.332437 Vib (V=0) 3 0.124145D+01 0.093930 0.216281 Vib (V=0) 4 0.118497D+01 0.073706 0.169714 Vib (V=0) 5 0.116822D+01 0.067524 0.155481 Vib (V=0) 6 0.116599D+01 0.066696 0.153573 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144381D+06 5.159510 11.880210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003416 -0.000000676 0.000005073 2 6 0.000007538 -0.000002581 0.000013327 3 6 -0.000001387 0.000002175 0.000002250 4 6 -0.000001387 0.000002175 -0.000002250 5 6 0.000007538 -0.000002581 -0.000013327 6 6 -0.000003416 -0.000000676 -0.000005073 7 1 -0.000000189 0.000006757 -0.000000684 8 1 -0.000008031 0.000003884 -0.000002027 9 1 -0.000008031 0.000003884 0.000002027 10 1 0.000005903 -0.000001940 -0.000000088 11 1 -0.000000189 0.000006757 0.000000684 12 1 0.000005903 -0.000001940 0.000000088 13 1 -0.000005837 -0.000004011 0.000000558 14 1 0.000005419 -0.000003607 0.000001428 15 1 0.000005419 -0.000003607 -0.000001428 16 1 -0.000005837 -0.000004011 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013327 RMS 0.000004805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009136 RMS 0.000003019 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 0.35772 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 D34 D44 D16 1 0.51635 -0.51635 0.15726 -0.15726 0.15726 D53 D40 D24 D6 D50 1 -0.15726 0.11624 -0.11624 -0.11624 0.11624 Angle between quadratic step and forces= 62.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16996 0.00001 0.00000 0.00027 0.00027 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16992 0.00001 0.00000 0.00030 0.00030 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 2.63283 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 2.63282 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 4.20649 0.00000 0.00000 0.00004 0.00004 4.20653 R18 4.20643 0.00000 0.00000 0.00010 0.00010 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 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A6 1.99711 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 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80632 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 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A18 1.77941 0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57969 0.00000 0.00000 -0.00006 -0.00006 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 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 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A31 1.56190 0.00000 0.00000 0.00006 0.00006 1.56196 A32 1.56190 0.00000 0.00000 0.00006 0.00006 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12036 0.00000 0.00000 0.00001 0.00001 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D4 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D5 -0.59406 0.00000 0.00000 0.00008 0.00008 -0.59399 D6 2.92344 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 -0.00003 -0.00003 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D19 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D20 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D21 0.59406 0.00000 0.00000 -0.00007 -0.00007 0.59399 D22 1.64531 0.00000 0.00000 0.00004 0.00004 1.64535 D23 -0.31773 0.00000 0.00000 0.00002 0.00002 -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 -1.84583 0.00000 0.00000 0.00003 0.00003 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 D37 1.12037 0.00000 0.00000 0.00001 0.00001 1.12038 D38 -1.64531 0.00000 0.00000 -0.00004 -0.00004 -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 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D42 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84583 0.00000 0.00000 -0.00003 -0.00003 1.84579 D45 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80442 D46 -1.12036 0.00000 0.00000 -0.00001 -0.00001 -1.12038 D47 0.59406 0.00000 0.00000 -0.00008 -0.00008 0.59399 D48 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D51 -0.31775 0.00000 0.00000 0.00003 0.00003 -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 1.80445 0.00000 0.00000 -0.00003 -0.00003 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=-3.608767D-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) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4943 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7241 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5096 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2709 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4946 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7243 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9396 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9527 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5092 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4262 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4946 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5092 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9527 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9396 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4262 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2709 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1456 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4943 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5096 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7241 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4904 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4904 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4908 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4908 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1921 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2697 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6676 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0374 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -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) 124.8904 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -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) 105.7578 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3872 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1923 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0371 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2696 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2048 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9854 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8903 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8903 -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) -119.9854 -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) -105.7581 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3859 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1923 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2696 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0371 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2048 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7581 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3859 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1921 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0374 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6676 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2697 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5007 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2057 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7578 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3872 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 05:47:51 2016.