Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8656. 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 16-Mar-2014 ****************************************** %rwf=Chair TS (frozen coordinate method).rwf %nosave %chk=H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 H 1.31763 1.80429 0. C 0.30495 1.44091 0. H -1.31003 0.8957 1.27495 H 0.21847 1.35938 2.12883 H 0.21847 1.35938 -2.12883 H -1.31003 0.8957 -1.27495 C -0.25369 1.07119 -1.208 C -0.25369 1.07119 1.208 H -1.31763 -1.80429 0. C -0.30495 -1.44091 0. H 1.31003 -0.8957 -1.27495 H -0.21847 -1.35938 -2.12883 H -0.21847 -1.35938 2.12883 H 1.31003 -0.8957 1.27495 C 0.25369 -1.07119 1.208 C 0.25369 -1.07119 -1.208 Add virtual bond connecting atoms C15 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C7 Dist= 4.16D+00. The following ModRedundant input section has been read: B 8 15 D B 7 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(2,7) 1.3813 estimate D2E/DX2 ! ! R3 R(2,8) 1.3813 estimate D2E/DX2 ! ! R4 R(3,8) 1.0729 estimate D2E/DX2 ! ! R5 R(4,8) 1.0742 estimate D2E/DX2 ! ! R6 R(5,7) 1.0742 estimate D2E/DX2 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(7,16) 2.2016 calc D2E/DXDY, step= 0.0026 ! ! R9 R(8,15) 2.2016 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(10,15) 1.3813 estimate D2E/DX2 ! ! R12 R(10,16) 1.3813 estimate D2E/DX2 ! ! R13 R(11,16) 1.0729 estimate D2E/DX2 ! ! R14 R(12,16) 1.0742 estimate D2E/DX2 ! ! R15 R(13,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,15) 1.0729 estimate D2E/DX2 ! ! A1 A(1,2,7) 118.1029 estimate D2E/DX2 ! ! A2 A(1,2,8) 118.1029 estimate D2E/DX2 ! ! A3 A(7,2,8) 121.9789 estimate D2E/DX2 ! ! A4 A(2,7,5) 120.0062 estimate D2E/DX2 ! ! A5 A(2,7,6) 119.7703 estimate D2E/DX2 ! ! A6 A(2,7,16) 99.628 estimate D2E/DX2 ! ! A7 A(5,7,6) 115.0337 estimate D2E/DX2 ! ! A8 A(5,7,16) 99.1937 estimate D2E/DX2 ! ! A9 A(6,7,16) 93.8837 estimate D2E/DX2 ! ! A10 A(2,8,3) 119.7703 estimate D2E/DX2 ! ! A11 A(2,8,4) 120.0062 estimate D2E/DX2 ! ! A12 A(2,8,15) 99.628 estimate D2E/DX2 ! ! A13 A(3,8,4) 115.0337 estimate D2E/DX2 ! ! A14 A(3,8,15) 93.8837 estimate D2E/DX2 ! ! A15 A(4,8,15) 99.1937 estimate D2E/DX2 ! ! A16 A(9,10,15) 118.1029 estimate D2E/DX2 ! ! A17 A(9,10,16) 118.1029 estimate D2E/DX2 ! ! A18 A(15,10,16) 121.9789 estimate D2E/DX2 ! ! A19 A(8,15,10) 99.628 estimate D2E/DX2 ! ! A20 A(8,15,13) 99.1937 estimate D2E/DX2 ! ! A21 A(8,15,14) 93.8837 estimate D2E/DX2 ! ! A22 A(10,15,13) 120.0062 estimate D2E/DX2 ! ! A23 A(10,15,14) 119.7703 estimate D2E/DX2 ! ! A24 A(13,15,14) 115.0337 estimate D2E/DX2 ! ! A25 A(7,16,10) 99.628 estimate D2E/DX2 ! ! A26 A(7,16,11) 93.8837 estimate D2E/DX2 ! ! A27 A(7,16,12) 99.1937 estimate D2E/DX2 ! ! A28 A(10,16,11) 119.7703 estimate D2E/DX2 ! ! A29 A(10,16,12) 120.0062 estimate D2E/DX2 ! ! A30 A(11,16,12) 115.0337 estimate D2E/DX2 ! ! D1 D(1,2,7,5) -14.3931 estimate D2E/DX2 ! ! D2 D(1,2,7,6) -167.6807 estimate D2E/DX2 ! ! D3 D(1,2,7,16) 92.1719 estimate D2E/DX2 ! ! D4 D(8,2,7,5) -178.7523 estimate D2E/DX2 ! ! D5 D(8,2,7,6) 27.9602 estimate D2E/DX2 ! ! D6 D(8,2,7,16) -72.1872 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 167.6807 estimate D2E/DX2 ! ! D8 D(1,2,8,4) 14.3931 estimate D2E/DX2 ! ! D9 D(1,2,8,15) -92.1719 estimate D2E/DX2 ! ! D10 D(7,2,8,3) -27.9602 estimate D2E/DX2 ! ! D11 D(7,2,8,4) 178.7523 estimate D2E/DX2 ! ! D12 D(7,2,8,15) 72.1872 estimate D2E/DX2 ! ! D13 D(2,7,16,10) 54.9966 estimate D2E/DX2 ! ! D14 D(2,7,16,11) -66.0874 estimate D2E/DX2 ! ! D15 D(2,7,16,12) 177.7684 estimate D2E/DX2 ! ! D16 D(5,7,16,10) 177.7684 estimate D2E/DX2 ! ! D17 D(5,7,16,11) 56.6845 estimate D2E/DX2 ! ! D18 D(5,7,16,12) -59.4597 estimate D2E/DX2 ! ! D19 D(6,7,16,10) -66.0874 estimate D2E/DX2 ! ! D20 D(6,7,16,11) 172.8287 estimate D2E/DX2 ! ! D21 D(6,7,16,12) 56.6845 estimate D2E/DX2 ! ! D22 D(2,8,15,10) -54.9966 estimate D2E/DX2 ! ! D23 D(2,8,15,13) -177.7684 estimate D2E/DX2 ! ! D24 D(2,8,15,14) 66.0874 estimate D2E/DX2 ! ! D25 D(3,8,15,10) 66.0874 estimate D2E/DX2 ! ! D26 D(3,8,15,13) -56.6845 estimate D2E/DX2 ! ! D27 D(3,8,15,14) -172.8287 estimate D2E/DX2 ! ! D28 D(4,8,15,10) -177.7684 estimate D2E/DX2 ! ! D29 D(4,8,15,13) 59.4597 estimate D2E/DX2 ! ! D30 D(4,8,15,14) -56.6845 estimate D2E/DX2 ! ! D31 D(9,10,15,8) -92.1719 estimate D2E/DX2 ! ! D32 D(9,10,15,13) 14.3931 estimate D2E/DX2 ! ! D33 D(9,10,15,14) 167.6807 estimate D2E/DX2 ! ! D34 D(16,10,15,8) 72.1872 estimate D2E/DX2 ! ! D35 D(16,10,15,13) 178.7523 estimate D2E/DX2 ! ! D36 D(16,10,15,14) -27.9602 estimate D2E/DX2 ! ! D37 D(9,10,16,7) 92.1719 estimate D2E/DX2 ! ! D38 D(9,10,16,11) -167.6807 estimate D2E/DX2 ! ! D39 D(9,10,16,12) -14.3931 estimate D2E/DX2 ! ! D40 D(15,10,16,7) -72.1872 estimate D2E/DX2 ! ! D41 D(15,10,16,11) 27.9602 estimate D2E/DX2 ! ! D42 D(15,10,16,12) -178.7523 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 1 0 1.317633 1.804293 0.000000 2 6 0 0.304946 1.440908 0.000000 3 1 0 -1.310031 0.895697 1.274950 4 1 0 0.218469 1.359384 2.128825 5 1 0 0.218469 1.359384 -2.128825 6 1 0 -1.310031 0.895697 -1.274950 7 6 0 -0.253688 1.071190 -1.208004 8 6 0 -0.253688 1.071190 1.208004 9 1 0 -1.317633 -1.804293 0.000000 10 6 0 -0.304946 -1.440908 0.000000 11 1 0 1.310031 -0.895697 -1.274950 12 1 0 -0.218469 -1.359384 -2.128825 13 1 0 -0.218469 -1.359384 2.128825 14 1 0 1.310031 -0.895697 1.274950 15 6 0 0.253688 -1.071190 1.208004 16 6 0 0.253688 -1.071190 -1.208004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075910 0.000000 3 H 3.058703 2.128593 0.000000 4 H 2.436802 2.132140 1.811193 0.000000 5 H 2.436802 2.132140 3.759921 4.257650 0.000000 6 H 3.058703 2.128593 2.549901 3.759921 1.811193 7 C 2.113235 1.381317 2.704019 3.382368 1.074197 8 C 2.113235 1.381317 1.072912 1.074197 3.382368 9 H 4.468391 3.628235 2.985884 4.111004 4.111004 10 C 3.628235 2.945646 2.845244 3.556331 3.556331 11 H 2.985884 2.845244 4.071341 4.226415 2.646885 12 H 4.111004 3.556331 4.226415 5.070523 2.753654 13 H 4.111004 3.556331 2.646885 2.753654 5.070523 14 H 2.985884 2.845244 3.173928 2.646885 4.226415 15 C 3.295398 2.787926 2.513631 2.599392 4.128360 16 C 3.295398 2.787926 3.532552 4.128360 2.599392 6 7 8 9 10 6 H 0.000000 7 C 1.072912 0.000000 8 C 2.704019 2.416008 0.000000 9 H 2.985884 3.295398 3.295398 0.000000 10 C 2.845244 2.787926 2.787926 1.075910 0.000000 11 H 3.173928 2.513631 3.532552 3.058703 2.128593 12 H 2.646885 2.599392 4.128360 2.436802 2.132140 13 H 4.226415 4.128360 2.599392 2.436802 2.132140 14 H 4.071341 3.532552 2.513631 3.058703 2.128593 15 C 3.532552 3.268687 2.201640 2.113235 1.381317 16 C 2.513631 2.201640 3.268687 2.113235 1.381317 11 12 13 14 15 11 H 0.000000 12 H 1.811193 0.000000 13 H 3.759921 4.257650 0.000000 14 H 2.549901 3.759921 1.811193 0.000000 15 C 2.704019 3.382368 1.074197 1.072912 0.000000 16 C 1.072912 1.074197 3.382368 2.704019 2.416008 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.280551 1.830797 0.000000 2 6 0 0.275488 1.446829 0.000000 3 1 0 -1.328031 0.868785 1.274950 4 1 0 0.190691 1.363558 2.128825 5 1 0 0.190691 1.363558 -2.128825 6 1 0 -1.328031 0.868785 -1.274950 7 6 0 -0.275488 1.065791 -1.208004 8 6 0 -0.275488 1.065791 1.208004 9 1 0 -1.280551 -1.830797 0.000000 10 6 0 -0.275488 -1.446829 0.000000 11 1 0 1.328031 -0.868785 -1.274950 12 1 0 -0.190691 -1.363558 -2.128825 13 1 0 -0.190691 -1.363558 2.128825 14 1 0 1.328031 -0.868785 1.274950 15 6 0 0.275488 -1.065791 1.208004 16 6 0 0.275488 -1.065791 -1.208004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618295 3.6599500 2.3285692 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6788600855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615114793 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08946 -1.03952 -0.93993 -0.87952 Alpha occ. eigenvalues -- -0.75803 -0.74718 -0.65313 -0.63696 -0.60331 Alpha occ. eigenvalues -- -0.57886 -0.52959 -0.51246 -0.50426 -0.49614 Alpha occ. eigenvalues -- -0.47970 -0.30290 -0.30030 Alpha virt. eigenvalues -- 0.15769 0.16906 0.28183 0.28806 0.31320 Alpha virt. eigenvalues -- 0.31958 0.32719 0.32981 0.37693 0.38185 Alpha virt. eigenvalues -- 0.38749 0.38751 0.41748 0.53942 0.54000 Alpha virt. eigenvalues -- 0.58230 0.58635 0.87524 0.88087 0.88582 Alpha virt. eigenvalues -- 0.93199 0.98217 0.99669 1.06202 1.07153 Alpha virt. eigenvalues -- 1.07215 1.08346 1.11622 1.13253 1.18294 Alpha virt. eigenvalues -- 1.24279 1.30018 1.30343 1.31630 1.33885 Alpha virt. eigenvalues -- 1.34750 1.38115 1.40394 1.41069 1.43295 Alpha virt. eigenvalues -- 1.46181 1.51057 1.60785 1.64811 1.65617 Alpha virt. eigenvalues -- 1.75815 1.86301 1.97213 2.23308 2.26186 Alpha virt. eigenvalues -- 2.66119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464160 0.405898 0.002194 -0.002139 -0.002139 0.002194 2 C 0.405898 5.272647 -0.051666 -0.046180 -0.046180 -0.051666 3 H 0.002194 -0.051666 0.469624 -0.023591 -0.000016 0.001812 4 H -0.002139 -0.046180 -0.023591 0.470976 -0.000058 -0.000016 5 H -0.002139 -0.046180 -0.000016 -0.000058 0.470976 -0.023591 6 H 0.002194 -0.051666 0.001812 -0.000016 -0.023591 0.469624 7 C -0.040892 0.441234 0.000584 0.003066 0.389733 0.397112 8 C -0.040892 0.441234 0.397112 0.389733 0.003066 0.000584 9 H 0.000003 0.000025 0.000264 -0.000007 -0.000007 0.000264 10 C 0.000025 -0.038296 -0.003726 0.000508 0.000508 -0.003726 11 H 0.000264 -0.003726 0.000002 -0.000005 -0.000243 0.000520 12 H -0.000007 0.000508 -0.000005 0.000000 -0.000046 -0.000243 13 H -0.000007 0.000508 -0.000243 -0.000046 0.000000 -0.000005 14 H 0.000264 -0.003726 0.000520 -0.000243 -0.000005 0.000002 15 C 0.000131 -0.036120 -0.011796 -0.006534 0.000123 0.000321 16 C 0.000131 -0.036120 0.000321 0.000123 -0.006534 -0.011796 7 8 9 10 11 12 1 H -0.040892 -0.040892 0.000003 0.000025 0.000264 -0.000007 2 C 0.441234 0.441234 0.000025 -0.038296 -0.003726 0.000508 3 H 0.000584 0.397112 0.000264 -0.003726 0.000002 -0.000005 4 H 0.003066 0.389733 -0.000007 0.000508 -0.000005 0.000000 5 H 0.389733 0.003066 -0.000007 0.000508 -0.000243 -0.000046 6 H 0.397112 0.000584 0.000264 -0.003726 0.000520 -0.000243 7 C 5.303648 -0.105959 0.000131 -0.036120 -0.011796 -0.006534 8 C -0.105959 5.303648 0.000131 -0.036120 0.000321 0.000123 9 H 0.000131 0.000131 0.464160 0.405898 0.002194 -0.002139 10 C -0.036120 -0.036120 0.405898 5.272647 -0.051666 -0.046180 11 H -0.011796 0.000321 0.002194 -0.051666 0.469624 -0.023591 12 H -0.006534 0.000123 -0.002139 -0.046180 -0.023591 0.470976 13 H 0.000123 -0.006534 -0.002139 -0.046180 -0.000016 -0.000058 14 H 0.000321 -0.011796 0.002194 -0.051666 0.001812 -0.000016 15 C -0.016819 0.096409 -0.040892 0.441234 0.000584 0.003066 16 C 0.096409 -0.016819 -0.040892 0.441234 0.397112 0.389733 13 14 15 16 1 H -0.000007 0.000264 0.000131 0.000131 2 C 0.000508 -0.003726 -0.036120 -0.036120 3 H -0.000243 0.000520 -0.011796 0.000321 4 H -0.000046 -0.000243 -0.006534 0.000123 5 H 0.000000 -0.000005 0.000123 -0.006534 6 H -0.000005 0.000002 0.000321 -0.011796 7 C 0.000123 0.000321 -0.016819 0.096409 8 C -0.006534 -0.011796 0.096409 -0.016819 9 H -0.002139 0.002194 -0.040892 -0.040892 10 C -0.046180 -0.051666 0.441234 0.441234 11 H -0.000016 0.001812 0.000584 0.397112 12 H -0.000058 -0.000016 0.003066 0.389733 13 H 0.470976 -0.023591 0.389733 0.003066 14 H -0.023591 0.469624 0.397112 0.000584 15 C 0.389733 0.397112 5.303648 -0.105959 16 C 0.003066 0.000584 -0.105959 5.303648 Mulliken charges: 1 1 H 0.210812 2 C -0.248375 3 H 0.218610 4 H 0.214413 5 H 0.214413 6 H 0.218610 7 C -0.414241 8 C -0.414241 9 H 0.210812 10 C -0.248375 11 H 0.218610 12 H 0.214413 13 H 0.214413 14 H 0.218610 15 C -0.414241 16 C -0.414241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.037563 7 C 0.018781 8 C 0.018781 10 C -0.037563 15 C 0.018781 16 C 0.018781 Electronic spatial extent (au): = 594.9305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6867 YY= -43.8835 ZZ= -35.6283 XY= 2.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0462 YY= -5.1507 ZZ= 3.1045 XY= 2.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4210 YYYY= -441.0330 ZZZZ= -307.8005 XXXY= 5.6564 XXXZ= 0.0000 YYYX= 17.7753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2844 XXZZ= -68.9427 YYZZ= -116.2590 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.1097 N-N= 2.276788600855D+02 E-N=-9.936301253865D+02 KE= 2.311149949630D+02 Symmetry AG KE= 7.469802452409D+01 Symmetry BG KE= 3.950930204829D+01 Symmetry AU KE= 4.126206953219D+01 Symmetry BU KE= 7.564559885845D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000050219 0.000021070 0.000000000 2 6 -0.000141026 -0.000140853 0.000000000 3 1 0.000022572 0.000006842 0.000027044 4 1 -0.000030227 -0.000046610 0.000074454 5 1 -0.000030227 -0.000046610 -0.000074454 6 1 0.000022572 0.000006842 -0.000027044 7 6 0.002652751 -0.011002355 0.000091953 8 6 0.002652751 -0.011002355 -0.000091953 9 1 -0.000050219 -0.000021070 0.000000000 10 6 0.000141026 0.000140853 0.000000000 11 1 -0.000022572 -0.000006842 -0.000027044 12 1 0.000030227 0.000046610 -0.000074454 13 1 0.000030227 0.000046610 0.000074454 14 1 -0.000022572 -0.000006842 0.000027044 15 6 -0.002652751 0.011002355 -0.000091953 16 6 -0.002652751 0.011002355 0.000091953 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002355 RMS 0.003267627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011402294 RMS 0.001719174 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.317705 1.803708 -0.000080 2 6 0 0.305035 1.440278 -0.000031 3 1 0 -1.310104 0.895538 1.274970 4 1 0 0.218275 1.359592 2.128822 5 1 0 0.218845 1.357908 -2.128828 6 1 0 -1.309733 0.894452 -1.274931 7 6 0 -0.253399 1.069992 -1.207965 8 6 0 -0.253768 1.071077 1.208043 9 1 0 -1.317705 -1.803708 -0.000080 10 6 0 -0.305035 -1.440278 -0.000031 11 1 0 1.309733 -0.894452 -1.274931 12 1 0 -0.218845 -1.357908 -2.128828 13 1 0 -0.218275 -1.359592 2.128822 14 1 0 1.310104 -0.895538 1.274970 15 6 0 0.253768 -1.071077 1.208043 16 6 0 0.253399 -1.069992 -1.207965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075910 0.000000 3 H 3.058743 2.128625 0.000000 4 H 2.436843 2.132147 1.811175 0.000000 5 H 2.436761 2.132133 3.759963 4.257651 0.000000 6 H 3.058664 2.128560 2.549901 3.759880 1.811211 7 C 2.113219 1.381327 2.704076 3.382379 1.074197 8 C 2.113252 1.381308 1.072912 1.074197 3.382358 9 H 4.467531 3.627220 2.985253 4.110709 4.109546 10 C 3.627220 2.944450 2.844614 3.556001 3.554725 11 H 2.984188 2.843545 4.070578 4.225817 2.644296 12 H 4.109546 3.554725 4.225483 5.069859 2.750859 13 H 4.110709 3.556001 2.647029 2.754004 5.069859 14 H 2.985253 2.844614 3.173869 2.647029 4.225483 15 C 3.294831 2.787288 2.513513 2.599470 4.127456 16 C 3.293917 2.786257 3.531688 4.127743 2.596899 6 7 8 9 10 6 H 0.000000 7 C 1.072912 0.000000 8 C 2.703963 2.416008 0.000000 9 H 2.984188 3.293917 3.294831 0.000000 10 C 2.843545 2.786257 2.787288 1.075910 0.000000 11 H 3.172031 2.511356 3.531713 3.058664 2.128560 12 H 2.644296 2.596899 4.127456 2.436761 2.132133 13 H 4.225817 4.127743 2.599470 2.436843 2.132147 14 H 4.070578 3.531688 2.513513 3.058743 2.128625 15 C 3.531713 3.267796 2.201457 2.113252 1.381308 16 C 2.511356 2.199177 3.267796 2.113219 1.381327 11 12 13 14 15 11 H 0.000000 12 H 1.811211 0.000000 13 H 3.759880 4.257651 0.000000 14 H 2.549901 3.759963 1.811175 0.000000 15 C 2.703963 3.382358 1.074197 1.072912 0.000000 16 C 1.072912 1.074197 3.382379 2.704076 2.416008 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.280333 1.830425 -0.000090 2 6 0 0.275350 1.446246 -0.000041 3 1 0 -1.328244 0.868406 1.274960 4 1 0 0.190269 1.363794 2.128812 5 1 0 0.190873 1.362121 -2.128839 6 1 0 -1.327851 0.867328 -1.274941 7 6 0 -0.275350 1.064555 -1.207975 8 6 0 -0.275741 1.065631 1.208033 9 1 0 -1.280333 -1.830425 -0.000090 10 6 0 -0.275350 -1.446246 -0.000041 11 1 0 1.327851 -0.867328 -1.274941 12 1 0 -0.190873 -1.362121 -2.128839 13 1 0 -0.190269 -1.363794 2.128812 14 1 0 1.328244 -0.868406 1.274960 15 6 0 0.275741 -1.065631 1.208033 16 6 0 0.275350 -1.064555 -1.207975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618948 3.6633738 2.3299377 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7182159711 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615171613 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 1 0.000051826 0.000018354 0.000008056 2 6 -0.000146961 -0.000008599 0.000277396 3 1 0.000028689 -0.000007822 0.000022982 4 1 -0.000017820 -0.000062544 0.000074454 5 1 -0.000049877 -0.000003971 -0.000075645 6 1 0.000004134 0.000090021 -0.000039066 7 6 0.002590656 -0.011192000 -0.000036082 8 6 0.002694117 -0.010802813 -0.000232095 9 1 -0.000051826 -0.000018354 0.000008056 10 6 0.000146961 0.000008599 0.000277396 11 1 -0.000004134 -0.000090021 -0.000039066 12 1 0.000049877 0.000003971 -0.000075645 13 1 0.000017820 0.000062544 0.000074454 14 1 -0.000028689 0.000007822 0.000022982 15 6 -0.002694117 0.010802813 -0.000232095 16 6 -0.002590656 0.011192000 -0.000036082 ------------------------------------------------------------------- Cartesian Forces: Max 0.011192000 RMS 0.003266735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011325183 RMS 0.001701587 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.317705 1.803708 0.000080 2 6 0 0.305035 1.440278 0.000031 3 1 0 -1.309733 0.894452 1.274931 4 1 0 0.218845 1.357908 2.128828 5 1 0 0.218275 1.359592 -2.128822 6 1 0 -1.310104 0.895538 -1.274970 7 6 0 -0.253768 1.071077 -1.208043 8 6 0 -0.253399 1.069992 1.207965 9 1 0 -1.317705 -1.803708 0.000080 10 6 0 -0.305035 -1.440278 0.000031 11 1 0 1.310104 -0.895538 -1.274970 12 1 0 -0.218275 -1.359592 -2.128822 13 1 0 -0.218845 -1.357908 2.128828 14 1 0 1.309733 -0.894452 1.274931 15 6 0 0.253399 -1.069992 1.207965 16 6 0 0.253768 -1.071077 -1.208043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075910 0.000000 3 H 3.058664 2.128560 0.000000 4 H 2.436761 2.132133 1.811211 0.000000 5 H 2.436843 2.132147 3.759880 4.257651 0.000000 6 H 3.058743 2.128625 2.549901 3.759963 1.811175 7 C 2.113252 1.381308 2.703963 3.382358 1.074197 8 C 2.113219 1.381327 1.072912 1.074197 3.382379 9 H 4.467531 3.627220 2.984188 4.109546 4.110709 10 C 3.627220 2.944450 2.843545 3.554725 3.556001 11 H 2.985253 2.844614 4.070578 4.225483 2.647029 12 H 4.110709 3.556001 4.225817 5.069859 2.754004 13 H 4.109546 3.554725 2.644296 2.750859 5.069859 14 H 2.984188 2.843545 3.172031 2.644296 4.225817 15 C 3.293917 2.786257 2.511356 2.596899 4.127743 16 C 3.294831 2.787288 3.531713 4.127456 2.599470 6 7 8 9 10 6 H 0.000000 7 C 1.072912 0.000000 8 C 2.704076 2.416008 0.000000 9 H 2.985253 3.294831 3.293917 0.000000 10 C 2.844614 2.787288 2.786257 1.075910 0.000000 11 H 3.173869 2.513513 3.531688 3.058743 2.128625 12 H 2.647029 2.599470 4.127743 2.436843 2.132147 13 H 4.225483 4.127456 2.596899 2.436761 2.132133 14 H 4.070578 3.531713 2.511356 3.058664 2.128560 15 C 3.531688 3.267796 2.199177 2.113219 1.381327 16 C 2.513513 2.201457 3.267796 2.113252 1.381308 11 12 13 14 15 11 H 0.000000 12 H 1.811175 0.000000 13 H 3.759963 4.257651 0.000000 14 H 2.549901 3.759880 1.811211 0.000000 15 C 2.704076 3.382379 1.074197 1.072912 0.000000 16 C 1.072912 1.074197 3.382358 2.703963 2.416008 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.280333 1.830425 0.000090 2 6 0 0.275350 1.446246 0.000041 3 1 0 -1.327851 0.867328 1.274941 4 1 0 0.190873 1.362121 2.128839 5 1 0 0.190269 1.363794 -2.128812 6 1 0 -1.328244 0.868406 -1.274960 7 6 0 -0.275741 1.065631 -1.208033 8 6 0 -0.275350 1.064555 1.207975 9 1 0 -1.280333 -1.830425 0.000090 10 6 0 -0.275350 -1.446246 0.000041 11 1 0 1.328244 -0.868406 -1.274960 12 1 0 -0.190269 -1.363794 -2.128812 13 1 0 -0.190873 -1.362121 2.128839 14 1 0 1.327851 -0.867328 1.274941 15 6 0 0.275350 -1.064555 1.207975 16 6 0 0.275741 -1.065631 -1.208033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618948 3.6633738 2.3299377 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7182159711 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615171613 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 1 0.000051821 0.000018353 -0.000008055 2 6 -0.000146957 -0.000008597 -0.000277393 3 1 0.000004133 0.000090017 0.000039068 4 1 -0.000049877 -0.000003969 0.000075648 5 1 -0.000017820 -0.000062545 -0.000074457 6 1 0.000028688 -0.000007819 -0.000022984 7 6 0.002694120 -0.010802812 0.000232100 8 6 0.002590657 -0.011191993 0.000036073 9 1 -0.000051821 -0.000018353 -0.000008055 10 6 0.000146957 0.000008597 -0.000277393 11 1 -0.000028688 0.000007819 -0.000022984 12 1 0.000017820 0.000062545 -0.000074457 13 1 0.000049877 0.000003969 0.000075648 14 1 -0.000004133 -0.000090017 0.000039068 15 6 -0.002590657 0.011191993 0.000036073 16 6 -0.002694120 0.010802812 0.000232100 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191993 RMS 0.003266734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011325178 RMS 0.001701587 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04994 0.00790 0.01522 0.01790 0.02377 Eigenvalues --- 0.02413 0.03566 0.04673 0.06019 0.06105 Eigenvalues --- 0.06205 0.06346 0.06738 0.07175 0.07293 Eigenvalues --- 0.07921 0.07991 0.07995 0.08304 0.08364 Eigenvalues --- 0.08961 0.09374 0.11170 0.13938 0.15175 Eigenvalues --- 0.15476 0.16911 0.22055 0.36493 0.36493 Eigenvalues --- 0.36705 0.36705 0.36705 0.36705 0.36864 Eigenvalues --- 0.36864 0.36865 0.36866 0.44554 0.48152 Eigenvalues --- 0.48862 0.48880 Eigenvectors required to have negative eigenvalues: R9 R8 A25 A6 A12 1 0.62231 -0.60981 0.11286 0.11286 -0.11111 A19 R12 R2 R11 R3 1 -0.11111 0.09006 0.09006 -0.08965 -0.08965 RFO step: Lambda0=4.101163317D-07 Lambda=-7.03459962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.03295911 RMS(Int)= 0.00121412 Iteration 2 RMS(Cart)= 0.00161853 RMS(Int)= 0.00018423 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018423 ClnCor: largest displacement from symmetrization is 3.35D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00005 0.00000 0.00023 0.00023 2.03341 R2 2.61031 -0.00003 0.00000 0.00197 0.00197 2.61228 R3 2.61031 -0.00003 0.00000 0.00324 0.00324 2.61355 R4 2.02751 -0.00002 0.00000 0.00015 0.00015 2.02766 R5 2.02994 0.00004 0.00000 0.00065 0.00065 2.03059 R6 2.02994 0.00004 0.00000 0.00063 0.00063 2.03057 R7 2.02751 -0.00002 0.00000 0.00010 0.00010 2.02761 R8 4.16050 -0.01140 0.00000 -0.21018 -0.21017 3.95032 R9 4.16050 -0.01140 0.00000 -0.20448 -0.20449 3.95601 R10 2.03318 0.00005 0.00000 0.00023 0.00023 2.03341 R11 2.61031 -0.00003 0.00000 0.00324 0.00324 2.61355 R12 2.61031 -0.00003 0.00000 0.00197 0.00197 2.61228 R13 2.02751 -0.00002 0.00000 0.00010 0.00010 2.02761 R14 2.02994 0.00004 0.00000 0.00063 0.00063 2.03057 R15 2.02994 0.00004 0.00000 0.00065 0.00065 2.03059 R16 2.02751 -0.00002 0.00000 0.00015 0.00015 2.02766 A1 2.06128 -0.00002 0.00000 0.00269 0.00262 2.06391 A2 2.06128 -0.00002 0.00000 0.00285 0.00278 2.06407 A3 2.12893 0.00004 0.00000 -0.01463 -0.01519 2.11375 A4 2.09450 0.00005 0.00000 -0.00715 -0.00739 2.08711 A5 2.09039 -0.00001 0.00000 -0.00559 -0.00615 2.08423 A6 1.73884 -0.00002 0.00000 0.01935 0.01957 1.75841 A7 2.00772 -0.00003 0.00000 -0.00646 -0.00673 2.00098 A8 1.73126 -0.00004 0.00000 0.00748 0.00742 1.73868 A9 1.63858 0.00002 0.00000 0.01581 0.01583 1.65440 A10 2.09039 -0.00001 0.00000 -0.00619 -0.00675 2.08364 A11 2.09450 0.00005 0.00000 -0.00689 -0.00713 2.08737 A12 1.73884 -0.00002 0.00000 0.01841 0.01861 1.75745 A13 2.00772 -0.00003 0.00000 -0.00671 -0.00702 2.00070 A14 1.63858 0.00002 0.00000 0.01715 0.01717 1.65575 A15 1.73126 -0.00004 0.00000 0.00840 0.00834 1.73960 A16 2.06128 -0.00002 0.00000 0.00285 0.00278 2.06407 A17 2.06128 -0.00002 0.00000 0.00269 0.00262 2.06391 A18 2.12893 0.00004 0.00000 -0.01463 -0.01519 2.11375 A19 1.73884 -0.00002 0.00000 0.01841 0.01861 1.75745 A20 1.73126 -0.00004 0.00000 0.00840 0.00834 1.73960 A21 1.63858 0.00002 0.00000 0.01715 0.01717 1.65575 A22 2.09450 0.00005 0.00000 -0.00689 -0.00713 2.08737 A23 2.09039 -0.00001 0.00000 -0.00619 -0.00675 2.08364 A24 2.00772 -0.00003 0.00000 -0.00671 -0.00702 2.00070 A25 1.73884 -0.00002 0.00000 0.01935 0.01957 1.75841 A26 1.63858 0.00002 0.00000 0.01581 0.01583 1.65440 A27 1.73126 -0.00004 0.00000 0.00748 0.00742 1.73868 A28 2.09039 -0.00001 0.00000 -0.00559 -0.00615 2.08423 A29 2.09450 0.00005 0.00000 -0.00715 -0.00739 2.08711 A30 2.00772 -0.00003 0.00000 -0.00646 -0.00673 2.00098 D1 -0.25121 0.00002 0.00000 -0.02625 -0.02617 -0.27738 D2 -2.92658 -0.00001 0.00000 0.02195 0.02190 -2.90468 D3 1.60870 -0.00001 0.00000 -0.00708 -0.00709 1.60162 D4 -3.11982 0.00002 0.00000 0.01153 0.01152 -3.10830 D5 0.48800 -0.00001 0.00000 0.05973 0.05959 0.54758 D6 -1.25991 -0.00002 0.00000 0.03070 0.03060 -1.22930 D7 2.92658 0.00001 0.00000 -0.02385 -0.02379 2.90279 D8 0.25121 -0.00002 0.00000 0.02576 0.02569 0.27689 D9 -1.60870 0.00001 0.00000 0.00601 0.00602 -1.60269 D10 -0.48800 0.00001 0.00000 -0.06166 -0.06151 -0.54950 D11 3.11982 -0.00002 0.00000 -0.01204 -0.01203 3.10778 D12 1.25991 0.00002 0.00000 -0.03179 -0.03170 1.22820 D13 0.95987 -0.00003 0.00000 0.00417 0.00405 0.96393 D14 -1.15344 -0.00003 0.00000 0.00265 0.00252 -1.15093 D15 3.10264 0.00001 0.00000 0.00473 0.00470 3.10734 D16 3.10264 0.00001 0.00000 0.00473 0.00470 3.10734 D17 0.98933 0.00001 0.00000 0.00321 0.00316 0.99249 D18 -1.03777 0.00005 0.00000 0.00529 0.00534 -1.03242 D19 -1.15344 -0.00003 0.00000 0.00265 0.00252 -1.15093 D20 3.01643 -0.00002 0.00000 0.00113 0.00098 3.01741 D21 0.98933 0.00001 0.00000 0.00321 0.00316 0.99249 D22 -0.95987 0.00003 0.00000 -0.00238 -0.00225 -0.96212 D23 -3.10264 -0.00001 0.00000 -0.00322 -0.00317 -3.10582 D24 1.15344 0.00003 0.00000 -0.00130 -0.00117 1.15227 D25 1.15344 0.00003 0.00000 -0.00130 -0.00117 1.15227 D26 -0.98933 -0.00001 0.00000 -0.00214 -0.00209 -0.99142 D27 -3.01643 0.00002 0.00000 -0.00022 -0.00009 -3.01652 D28 -3.10264 -0.00001 0.00000 -0.00322 -0.00317 -3.10582 D29 1.03777 -0.00005 0.00000 -0.00405 -0.00409 1.03368 D30 -0.98933 -0.00001 0.00000 -0.00214 -0.00209 -0.99142 D31 -1.60870 0.00001 0.00000 0.00601 0.00602 -1.60269 D32 0.25121 -0.00002 0.00000 0.02576 0.02569 0.27689 D33 2.92658 0.00001 0.00000 -0.02385 -0.02379 2.90279 D34 1.25991 0.00002 0.00000 -0.03179 -0.03170 1.22820 D35 3.11982 -0.00002 0.00000 -0.01204 -0.01203 3.10778 D36 -0.48800 0.00001 0.00000 -0.06166 -0.06151 -0.54950 D37 1.60870 -0.00001 0.00000 -0.00708 -0.00709 1.60162 D38 -2.92658 -0.00001 0.00000 0.02195 0.02190 -2.90468 D39 -0.25121 0.00002 0.00000 -0.02625 -0.02617 -0.27738 D40 -1.25991 -0.00002 0.00000 0.03070 0.03060 -1.22930 D41 0.48800 -0.00001 0.00000 0.05973 0.05959 0.54758 D42 -3.11982 0.00002 0.00000 0.01153 0.01152 -3.10830 Item Value Threshold Converged? Maximum Force 0.011402 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.103044 0.001800 NO RMS Displacement 0.034455 0.001200 NO Predicted change in Energy=-3.525455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.320835 1.782012 -0.000989 2 6 0 0.309844 1.413574 -0.000447 3 1 0 -1.301551 0.859662 1.271136 4 1 0 0.224920 1.315104 2.125234 5 1 0 0.224340 1.312689 -2.125221 6 1 0 -1.301427 0.856104 -1.270190 7 6 0 -0.242620 1.016661 -1.203844 8 6 0 -0.242450 1.018248 1.204322 9 1 0 -1.320835 -1.782012 -0.000989 10 6 0 -0.309844 -1.413574 -0.000447 11 1 0 1.301427 -0.856104 -1.270190 12 1 0 -0.224340 -1.312689 -2.125221 13 1 0 -0.224920 -1.315104 2.125234 14 1 0 1.301551 -0.859662 1.271136 15 6 0 0.242450 -1.018248 1.204322 16 6 0 0.242620 -1.016661 -1.203844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076035 0.000000 3 H 3.057113 2.126107 0.000000 4 H 2.437182 2.129654 1.807491 0.000000 5 H 2.436170 2.128886 3.750842 4.250455 0.000000 6 H 3.056867 2.125844 2.541328 3.750909 1.807625 7 C 2.115895 1.382360 2.696573 3.374969 1.074532 8 C 2.116594 1.383032 1.072991 1.074540 3.374973 9 H 4.436292 3.587601 2.932083 4.062304 4.059199 10 C 3.587601 2.894266 2.787114 3.500024 3.497503 11 H 2.927610 2.783329 4.022149 4.171560 2.568045 12 H 4.059199 3.497503 4.173096 5.017319 2.663441 13 H 4.062304 3.500024 2.572591 2.668399 5.017319 14 H 2.932083 2.787114 3.119649 2.572591 4.173096 15 C 3.233751 2.714731 2.432066 2.508569 4.064413 16 C 3.231405 2.712697 3.468512 4.064505 2.505023 6 7 8 9 10 6 H 0.000000 7 C 1.072964 0.000000 8 C 2.696467 2.408166 0.000000 9 H 2.927610 3.231405 3.233751 0.000000 10 C 2.783329 2.712697 2.714731 1.076035 0.000000 11 H 3.115526 2.428113 3.466982 3.056867 2.125844 12 H 2.568045 2.505023 4.064413 2.436170 2.128886 13 H 4.171560 4.064505 2.508569 2.437182 2.129654 14 H 4.022149 3.468512 2.432066 3.057113 2.126107 15 C 3.466982 3.189892 2.093429 2.116594 1.383032 16 C 2.428113 2.090421 3.189892 2.115895 1.382360 11 12 13 14 15 11 H 0.000000 12 H 1.807625 0.000000 13 H 3.750909 4.250455 0.000000 14 H 2.541328 3.750842 1.807491 0.000000 15 C 2.696467 3.374973 1.074540 1.072991 0.000000 16 C 1.072964 1.074532 3.374969 2.696573 2.408166 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.123262 1.912709 -0.000996 2 6 0 0.157328 1.438555 -0.000454 3 1 0 -1.385806 0.715957 1.271129 4 1 0 0.083390 1.331591 2.125227 5 1 0 0.083070 1.329127 -2.125228 6 1 0 -1.385303 0.712432 -1.270197 7 6 0 -0.349657 0.984990 -1.203851 8 6 0 -0.349657 0.986586 1.204315 9 1 0 -1.123262 -1.912709 -0.000996 10 6 0 -0.157328 -1.438555 -0.000454 11 1 0 1.385303 -0.712432 -1.270197 12 1 0 -0.083070 -1.329127 -2.125228 13 1 0 -0.083390 -1.331591 2.125227 14 1 0 1.385806 -0.715957 1.271129 15 6 0 0.349657 -0.986586 1.204315 16 6 0 0.349657 -0.984990 -1.203851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950360 3.8980265 2.4264193 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5565719356 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999101 0.000000 0.000000 -0.042393 Ang= -4.86 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618503776 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 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 1 -0.000072694 -0.000121855 0.000026803 2 6 0.000703510 0.002910100 0.000696506 3 1 -0.000418991 0.000851016 0.000294811 4 1 -0.000217522 0.000434984 0.000429255 5 1 -0.000286147 0.000490171 -0.000464834 6 1 -0.000469370 0.001078222 -0.000301814 7 6 0.000874614 -0.006598728 -0.001870288 8 6 0.001215948 -0.006310150 0.001189561 9 1 0.000072694 0.000121855 0.000026803 10 6 -0.000703510 -0.002910100 0.000696506 11 1 0.000469370 -0.001078222 -0.000301814 12 1 0.000286147 -0.000490171 -0.000464834 13 1 0.000217522 -0.000434984 0.000429255 14 1 0.000418991 -0.000851016 0.000294811 15 6 -0.001215948 0.006310150 0.001189561 16 6 -0.000874614 0.006598728 -0.001870288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598728 RMS 0.002075722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003812041 RMS 0.000830506 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04978 0.00816 0.01448 0.01855 0.02388 Eigenvalues --- 0.02437 0.03561 0.04609 0.06029 0.06150 Eigenvalues --- 0.06266 0.06323 0.06896 0.07168 0.07299 Eigenvalues --- 0.07844 0.07999 0.08008 0.08426 0.08445 Eigenvalues --- 0.09090 0.09405 0.11324 0.14179 0.14973 Eigenvalues --- 0.15313 0.16924 0.22067 0.36493 0.36493 Eigenvalues --- 0.36705 0.36705 0.36705 0.36708 0.36864 Eigenvalues --- 0.36864 0.36866 0.36867 0.44418 0.48006 Eigenvalues --- 0.48862 0.49002 Eigenvectors required to have negative eigenvalues: R9 R8 A25 A6 A12 1 -0.62178 0.61178 -0.11263 -0.11263 0.11053 A19 R12 R2 R11 R3 1 0.11053 -0.09029 -0.09029 0.08964 0.08964 RFO step: Lambda0=9.539446497D-09 Lambda=-1.67004548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02043723 RMS(Int)= 0.00037960 Iteration 2 RMS(Cart)= 0.00027596 RMS(Int)= 0.00027011 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027011 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00011 0.00000 -0.00049 -0.00049 2.03292 R2 2.61228 0.00290 0.00000 0.01183 0.01183 2.62411 R3 2.61355 0.00212 0.00000 0.01073 0.01073 2.62428 R4 2.02766 0.00031 0.00000 0.00168 0.00168 2.02934 R5 2.03059 0.00039 0.00000 0.00235 0.00235 2.03293 R6 2.03057 0.00041 0.00000 0.00241 0.00241 2.03298 R7 2.02761 0.00032 0.00000 0.00168 0.00168 2.02929 R8 3.95032 -0.00356 0.00000 -0.14801 -0.14801 3.80231 R9 3.95601 -0.00381 0.00000 -0.15041 -0.15041 3.80560 R10 2.03341 -0.00011 0.00000 -0.00049 -0.00049 2.03292 R11 2.61355 0.00212 0.00000 0.01073 0.01073 2.62428 R12 2.61228 0.00290 0.00000 0.01183 0.01183 2.62411 R13 2.02761 0.00032 0.00000 0.00168 0.00168 2.02929 R14 2.03057 0.00041 0.00000 0.00241 0.00241 2.03298 R15 2.03059 0.00039 0.00000 0.00235 0.00235 2.03293 R16 2.02766 0.00031 0.00000 0.00168 0.00168 2.02934 A1 2.06391 -0.00009 0.00000 -0.00120 -0.00129 2.06261 A2 2.06407 -0.00014 0.00000 -0.00177 -0.00185 2.06221 A3 2.11375 0.00017 0.00000 -0.00875 -0.00944 2.10431 A4 2.08711 0.00012 0.00000 -0.00622 -0.00664 2.08048 A5 2.08423 -0.00026 0.00000 -0.00925 -0.01009 2.07414 A6 1.75841 -0.00006 0.00000 0.01962 0.01975 1.77816 A7 2.00098 -0.00028 0.00000 -0.01321 -0.01379 1.98719 A8 1.73868 0.00024 0.00000 0.01268 0.01264 1.75132 A9 1.65440 0.00069 0.00000 0.02559 0.02566 1.68006 A10 2.08364 -0.00018 0.00000 -0.00866 -0.00948 2.07416 A11 2.08737 0.00004 0.00000 -0.00674 -0.00715 2.08023 A12 1.75745 0.00011 0.00000 0.02005 0.02018 1.77763 A13 2.00070 -0.00024 0.00000 -0.01267 -0.01321 1.98749 A14 1.65575 0.00046 0.00000 0.02436 0.02442 1.68017 A15 1.73960 0.00018 0.00000 0.01210 0.01208 1.75168 A16 2.06407 -0.00014 0.00000 -0.00177 -0.00185 2.06221 A17 2.06391 -0.00009 0.00000 -0.00120 -0.00129 2.06261 A18 2.11375 0.00017 0.00000 -0.00875 -0.00944 2.10431 A19 1.75745 0.00011 0.00000 0.02005 0.02018 1.77763 A20 1.73960 0.00018 0.00000 0.01210 0.01208 1.75168 A21 1.65575 0.00046 0.00000 0.02436 0.02442 1.68017 A22 2.08737 0.00004 0.00000 -0.00674 -0.00715 2.08023 A23 2.08364 -0.00018 0.00000 -0.00866 -0.00948 2.07416 A24 2.00070 -0.00024 0.00000 -0.01267 -0.01321 1.98749 A25 1.75841 -0.00006 0.00000 0.01962 0.01975 1.77816 A26 1.65440 0.00069 0.00000 0.02559 0.02566 1.68006 A27 1.73868 0.00024 0.00000 0.01268 0.01264 1.75132 A28 2.08423 -0.00026 0.00000 -0.00925 -0.01009 2.07414 A29 2.08711 0.00012 0.00000 -0.00622 -0.00664 2.08048 A30 2.00098 -0.00028 0.00000 -0.01321 -0.01379 1.98719 D1 -0.27738 -0.00046 0.00000 -0.03358 -0.03344 -0.31082 D2 -2.90468 0.00054 0.00000 0.03193 0.03175 -2.87293 D3 1.60162 -0.00016 0.00000 -0.00771 -0.00768 1.59394 D4 -3.10830 -0.00021 0.00000 0.00938 0.00944 -3.09886 D5 0.54758 0.00079 0.00000 0.07488 0.07463 0.62221 D6 -1.22930 0.00009 0.00000 0.03525 0.03520 -1.19410 D7 2.90279 -0.00045 0.00000 -0.03048 -0.03033 2.87246 D8 0.27689 0.00041 0.00000 0.03338 0.03323 0.31013 D9 -1.60269 0.00010 0.00000 0.00812 0.00808 -1.59460 D10 -0.54950 -0.00070 0.00000 -0.07334 -0.07310 -0.62261 D11 3.10778 0.00017 0.00000 -0.00948 -0.00954 3.09825 D12 1.22820 -0.00014 0.00000 -0.03474 -0.03469 1.19352 D13 0.96393 -0.00024 0.00000 -0.00545 -0.00555 0.95838 D14 -1.15093 -0.00015 0.00000 -0.00698 -0.00712 -1.15804 D15 3.10734 -0.00005 0.00000 -0.00149 -0.00153 3.10582 D16 3.10734 -0.00005 0.00000 -0.00149 -0.00153 3.10582 D17 0.99249 0.00004 0.00000 -0.00302 -0.00310 0.98939 D18 -1.03242 0.00013 0.00000 0.00247 0.00249 -1.02993 D19 -1.15093 -0.00015 0.00000 -0.00698 -0.00712 -1.15804 D20 3.01741 -0.00005 0.00000 -0.00852 -0.00869 3.00872 D21 0.99249 0.00004 0.00000 -0.00302 -0.00310 0.98939 D22 -0.96212 0.00015 0.00000 0.00440 0.00450 -0.95762 D23 -3.10582 0.00001 0.00000 0.00105 0.00108 -3.10474 D24 1.15227 0.00011 0.00000 0.00631 0.00644 1.15871 D25 1.15227 0.00011 0.00000 0.00631 0.00644 1.15871 D26 -0.99142 -0.00003 0.00000 0.00295 0.00303 -0.98840 D27 -3.01652 0.00008 0.00000 0.00821 0.00839 -3.00813 D28 -3.10582 0.00001 0.00000 0.00105 0.00108 -3.10474 D29 1.03368 -0.00013 0.00000 -0.00231 -0.00234 1.03134 D30 -0.99142 -0.00003 0.00000 0.00295 0.00303 -0.98840 D31 -1.60269 0.00010 0.00000 0.00812 0.00808 -1.59460 D32 0.27689 0.00041 0.00000 0.03338 0.03323 0.31013 D33 2.90279 -0.00045 0.00000 -0.03048 -0.03033 2.87246 D34 1.22820 -0.00014 0.00000 -0.03474 -0.03469 1.19352 D35 3.10778 0.00017 0.00000 -0.00948 -0.00954 3.09825 D36 -0.54950 -0.00070 0.00000 -0.07334 -0.07310 -0.62261 D37 1.60162 -0.00016 0.00000 -0.00771 -0.00768 1.59394 D38 -2.90468 0.00054 0.00000 0.03193 0.03175 -2.87293 D39 -0.27738 -0.00046 0.00000 -0.03358 -0.03344 -0.31082 D40 -1.22930 0.00009 0.00000 0.03525 0.03520 -1.19410 D41 0.54758 0.00079 0.00000 0.07488 0.07463 0.62221 D42 -3.10830 -0.00021 0.00000 0.00938 0.00944 -3.09886 Item Value Threshold Converged? Maximum Force 0.003812 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.073588 0.001800 NO RMS Displacement 0.020410 0.001200 NO Predicted change in Energy=-9.038392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.318155 1.773641 -0.000120 2 6 0 0.308504 1.402302 -0.000156 3 1 0 -1.297323 0.845604 1.277292 4 1 0 0.228336 1.288891 2.126736 5 1 0 0.227696 1.287605 -2.127045 6 1 0 -1.297325 0.844300 -1.276843 7 6 0 -0.234236 0.978400 -1.205977 8 6 0 -0.234178 0.979307 1.206113 9 1 0 -1.318155 -1.773641 -0.000120 10 6 0 -0.308504 -1.402302 -0.000156 11 1 0 1.297325 -0.844300 -1.276843 12 1 0 -0.227696 -1.287605 -2.127045 13 1 0 -0.228336 -1.288891 2.126736 14 1 0 1.297323 -0.845604 1.277292 15 6 0 0.234178 -0.979307 1.206113 16 6 0 0.234236 -0.978400 -1.205977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075774 0.000000 3 H 3.055121 2.126139 0.000000 4 H 2.438485 2.131422 1.801581 0.000000 5 H 2.439087 2.131512 3.756403 4.253782 0.000000 6 H 3.055231 2.126025 2.554135 3.756282 1.801403 7 C 2.120476 1.388619 2.704517 3.378957 1.075805 8 C 2.120308 1.388710 1.073881 1.075782 3.379101 9 H 4.419654 3.568281 2.914217 4.036614 4.035429 10 C 3.568281 2.871671 2.768162 3.471942 3.470844 11 H 2.912742 2.766752 4.013924 4.156632 2.532187 12 H 4.035429 3.470844 4.157427 4.994091 2.615164 13 H 4.036614 3.471942 2.533842 2.617920 4.994091 14 H 2.914217 2.768162 3.097156 2.533842 4.157427 15 C 3.195110 2.670706 2.383457 2.447918 4.030990 16 C 3.194166 2.669692 3.440827 4.030833 2.446055 6 7 8 9 10 6 H 0.000000 7 C 1.073854 0.000000 8 C 2.704363 2.412090 0.000000 9 H 2.912742 3.194166 3.195110 0.000000 10 C 2.766752 2.669692 2.670706 1.075774 0.000000 11 H 3.095736 2.381793 3.440366 3.055231 2.126025 12 H 2.532187 2.446055 4.030990 2.439087 2.131512 13 H 4.156632 4.030833 2.447918 2.438485 2.131422 14 H 4.013924 3.440827 2.383457 3.055121 2.126139 15 C 3.440366 3.141689 2.013835 2.120308 1.388710 16 C 2.381793 2.012096 3.141689 2.120476 1.388619 11 12 13 14 15 11 H 0.000000 12 H 1.801403 0.000000 13 H 3.756282 4.253782 0.000000 14 H 2.554135 3.756403 1.801581 0.000000 15 C 2.704363 3.379101 1.075782 1.073881 0.000000 16 C 1.073854 1.075805 3.378957 2.704517 2.412090 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.586435 2.130594 -0.000116 2 6 0 -0.915263 1.106308 -0.000152 3 1 0 -1.464981 -0.501922 1.277296 4 1 0 -0.875230 0.973318 2.126740 5 1 0 -0.874611 0.972022 -2.127041 6 1 0 -1.463954 -0.502726 -1.276838 7 6 0 -0.915263 0.417643 -1.205972 8 6 0 -0.915943 0.418247 1.206118 9 1 0 0.586435 -2.130594 -0.000116 10 6 0 0.915263 -1.106308 -0.000152 11 1 0 1.463954 0.502726 -1.276838 12 1 0 0.874611 -0.972022 -2.127041 13 1 0 0.875230 -0.973318 2.126740 14 1 0 1.464981 0.501922 1.277296 15 6 0 0.915943 -0.418247 1.206118 16 6 0 0.915263 -0.417643 -1.205972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928897 4.0589657 2.4806033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0728632834 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920886 0.000000 0.000000 -0.389833 Ang= -45.89 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619282638 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0016 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 1 0.000135895 -0.000043037 -0.000026675 2 6 0.000798545 0.001612863 0.000304883 3 1 -0.000327448 0.000409663 0.000194159 4 1 0.000002996 0.000506873 -0.000078210 5 1 0.000004769 0.000561436 0.000108210 6 1 -0.000375711 0.000505304 -0.000183414 7 6 -0.000623794 -0.000475800 -0.000217481 8 6 -0.000520284 -0.000205137 -0.000101472 9 1 -0.000135895 0.000043037 -0.000026675 10 6 -0.000798545 -0.001612863 0.000304883 11 1 0.000375711 -0.000505304 -0.000183414 12 1 -0.000004769 -0.000561436 0.000108210 13 1 -0.000002996 -0.000506873 -0.000078210 14 1 0.000327448 -0.000409663 0.000194159 15 6 0.000520284 0.000205137 -0.000101472 16 6 0.000623794 0.000475800 -0.000217481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612863 RMS 0.000486130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504221 RMS 0.000337127 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04946 0.00832 0.01441 0.01969 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06402 0.07044 0.07095 0.07282 Eigenvalues --- 0.07744 0.08008 0.08016 0.08449 0.08547 Eigenvalues --- 0.09243 0.09591 0.11506 0.14504 0.14759 Eigenvalues --- 0.15118 0.16980 0.22075 0.36493 0.36494 Eigenvalues --- 0.36705 0.36705 0.36705 0.36708 0.36864 Eigenvalues --- 0.36864 0.36866 0.36870 0.44354 0.47929 Eigenvalues --- 0.48862 0.48996 Eigenvectors required to have negative eigenvalues: R9 R8 A25 A6 A12 1 0.62044 -0.61580 0.11240 0.11240 -0.10942 A19 R12 R2 R11 R3 1 -0.10942 0.09053 0.09053 -0.08962 -0.08962 RFO step: Lambda0=2.430890757D-07 Lambda=-8.67607977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506295 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R2 2.62411 0.00071 0.00000 0.00078 0.00078 2.62489 R3 2.62428 0.00041 0.00000 0.00063 0.00063 2.62491 R4 2.02934 0.00029 0.00000 0.00071 0.00071 2.03006 R5 2.03293 0.00008 0.00000 0.00013 0.00013 2.03307 R6 2.03298 0.00007 0.00000 0.00010 0.00010 2.03308 R7 2.02929 0.00032 0.00000 0.00079 0.00079 2.03008 R8 3.80231 0.00150 0.00000 0.01804 0.01804 3.82035 R9 3.80560 0.00150 0.00000 0.01440 0.01440 3.82000 R10 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R11 2.62428 0.00041 0.00000 0.00063 0.00063 2.62491 R12 2.62411 0.00071 0.00000 0.00078 0.00078 2.62489 R13 2.02929 0.00032 0.00000 0.00079 0.00079 2.03008 R14 2.03298 0.00007 0.00000 0.00010 0.00010 2.03308 R15 2.03293 0.00008 0.00000 0.00013 0.00013 2.03307 R16 2.02934 0.00029 0.00000 0.00071 0.00071 2.03006 A1 2.06261 0.00013 0.00000 0.00026 0.00026 2.06287 A2 2.06221 0.00019 0.00000 0.00059 0.00059 2.06280 A3 2.10431 -0.00036 0.00000 -0.00156 -0.00156 2.10275 A4 2.08048 -0.00037 0.00000 -0.00343 -0.00344 2.07704 A5 2.07414 0.00005 0.00000 0.00070 0.00069 2.07483 A6 1.77816 0.00008 0.00000 0.00024 0.00024 1.77840 A7 1.98719 -0.00004 0.00000 -0.00079 -0.00080 1.98639 A8 1.75132 0.00031 0.00000 0.00321 0.00322 1.75454 A9 1.68006 0.00028 0.00000 0.00314 0.00314 1.68320 A10 2.07416 0.00009 0.00000 0.00080 0.00079 2.07495 A11 2.08023 -0.00036 0.00000 -0.00325 -0.00325 2.07697 A12 1.77763 0.00013 0.00000 0.00088 0.00088 1.77850 A13 1.98749 -0.00004 0.00000 -0.00097 -0.00098 1.98651 A14 1.68017 0.00019 0.00000 0.00284 0.00284 1.68301 A15 1.75168 0.00027 0.00000 0.00265 0.00266 1.75433 A16 2.06221 0.00019 0.00000 0.00059 0.00059 2.06280 A17 2.06261 0.00013 0.00000 0.00026 0.00026 2.06287 A18 2.10431 -0.00036 0.00000 -0.00156 -0.00156 2.10275 A19 1.77763 0.00013 0.00000 0.00088 0.00088 1.77850 A20 1.75168 0.00027 0.00000 0.00265 0.00266 1.75433 A21 1.68017 0.00019 0.00000 0.00284 0.00284 1.68301 A22 2.08023 -0.00036 0.00000 -0.00325 -0.00325 2.07697 A23 2.07416 0.00009 0.00000 0.00080 0.00079 2.07495 A24 1.98749 -0.00004 0.00000 -0.00097 -0.00098 1.98651 A25 1.77816 0.00008 0.00000 0.00024 0.00024 1.77840 A26 1.68006 0.00028 0.00000 0.00314 0.00314 1.68320 A27 1.75132 0.00031 0.00000 0.00321 0.00322 1.75454 A28 2.07414 0.00005 0.00000 0.00070 0.00069 2.07483 A29 2.08048 -0.00037 0.00000 -0.00343 -0.00344 2.07704 A30 1.98719 -0.00004 0.00000 -0.00079 -0.00080 1.98639 D1 -0.31082 -0.00036 0.00000 -0.00409 -0.00408 -0.31490 D2 -2.87293 0.00033 0.00000 0.00272 0.00271 -2.87022 D3 1.59394 -0.00008 0.00000 -0.00144 -0.00144 1.59250 D4 -3.09886 -0.00025 0.00000 -0.00199 -0.00198 -3.10084 D5 0.62221 0.00043 0.00000 0.00482 0.00481 0.62703 D6 -1.19410 0.00002 0.00000 0.00067 0.00066 -1.19344 D7 2.87246 -0.00028 0.00000 -0.00216 -0.00216 2.87030 D8 0.31013 0.00033 0.00000 0.00452 0.00452 0.31464 D9 -1.59460 0.00006 0.00000 0.00206 0.00206 -1.59255 D10 -0.62261 -0.00039 0.00000 -0.00433 -0.00433 -0.62693 D11 3.09825 0.00021 0.00000 0.00236 0.00235 3.10060 D12 1.19352 -0.00006 0.00000 -0.00011 -0.00011 1.19341 D13 0.95838 0.00031 0.00000 0.00095 0.00095 0.95933 D14 -1.15804 0.00014 0.00000 -0.00083 -0.00083 -1.15887 D15 3.10582 0.00005 0.00000 -0.00148 -0.00149 3.10433 D16 3.10582 0.00005 0.00000 -0.00148 -0.00149 3.10433 D17 0.98939 -0.00011 0.00000 -0.00327 -0.00327 0.98613 D18 -1.02993 -0.00021 0.00000 -0.00392 -0.00393 -1.03386 D19 -1.15804 0.00014 0.00000 -0.00083 -0.00083 -1.15887 D20 3.00872 -0.00002 0.00000 -0.00261 -0.00261 3.00611 D21 0.98939 -0.00011 0.00000 -0.00327 -0.00327 0.98613 D22 -0.95762 -0.00032 0.00000 -0.00156 -0.00156 -0.95919 D23 -3.10474 -0.00008 0.00000 0.00066 0.00067 -3.10407 D24 1.15871 -0.00014 0.00000 0.00039 0.00039 1.15910 D25 1.15871 -0.00014 0.00000 0.00039 0.00039 1.15910 D26 -0.98840 0.00011 0.00000 0.00262 0.00262 -0.98578 D27 -3.00813 0.00004 0.00000 0.00234 0.00234 -3.00579 D28 -3.10474 -0.00008 0.00000 0.00066 0.00067 -3.10407 D29 1.03134 0.00017 0.00000 0.00289 0.00289 1.03423 D30 -0.98840 0.00011 0.00000 0.00262 0.00262 -0.98578 D31 -1.59460 0.00006 0.00000 0.00206 0.00206 -1.59255 D32 0.31013 0.00033 0.00000 0.00452 0.00452 0.31464 D33 2.87246 -0.00028 0.00000 -0.00216 -0.00216 2.87030 D34 1.19352 -0.00006 0.00000 -0.00011 -0.00011 1.19341 D35 3.09825 0.00021 0.00000 0.00236 0.00235 3.10060 D36 -0.62261 -0.00039 0.00000 -0.00433 -0.00433 -0.62693 D37 1.59394 -0.00008 0.00000 -0.00144 -0.00144 1.59250 D38 -2.87293 0.00033 0.00000 0.00272 0.00271 -2.87022 D39 -0.31082 -0.00036 0.00000 -0.00409 -0.00408 -0.31490 D40 -1.19410 0.00002 0.00000 0.00067 0.00066 -1.19344 D41 0.62221 0.00043 0.00000 0.00482 0.00481 0.62703 D42 -3.09886 -0.00025 0.00000 -0.00199 -0.00198 -3.10084 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.015782 0.001800 NO RMS Displacement 0.005063 0.001200 NO Predicted change in Energy=-4.328511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.317915 1.778032 -0.000017 2 6 0 0.307770 1.407569 -0.000025 3 1 0 -1.299185 0.851842 1.278250 4 1 0 0.227408 1.295682 2.125299 5 1 0 0.227056 1.295956 -2.125387 6 1 0 -1.299320 0.852037 -1.278099 7 6 0 -0.235511 0.983001 -1.205842 8 6 0 -0.235416 0.982929 1.205822 9 1 0 -1.317915 -1.778032 -0.000017 10 6 0 -0.307770 -1.407569 -0.000025 11 1 0 1.299320 -0.852037 -1.278099 12 1 0 -0.227056 -1.295956 -2.125387 13 1 0 -0.227408 -1.295682 2.125299 14 1 0 1.299185 -0.851842 1.278250 15 6 0 0.235416 -0.982929 1.205822 16 6 0 0.235511 -0.983001 -1.205842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075934 0.000000 3 H 3.056305 2.127234 0.000000 4 H 2.436972 2.129784 1.801380 0.000000 5 H 2.437123 2.129821 3.756514 4.250686 0.000000 6 H 3.056284 2.127164 2.556349 3.756439 1.801329 7 C 2.121136 1.389031 2.705424 3.377656 1.075859 8 C 2.121102 1.389042 1.074259 1.075852 3.377694 9 H 4.426419 3.576438 2.924132 4.043847 4.043950 10 C 3.576438 2.881648 2.778818 3.480084 3.480266 11 H 2.924227 2.778932 4.023723 4.164710 2.545883 12 H 4.043950 3.480266 4.165002 4.999145 2.631393 13 H 4.043847 3.480084 2.545202 2.630974 4.999145 14 H 2.924132 2.778818 3.107098 2.545202 4.165002 15 C 3.201367 2.678392 2.393037 2.457146 4.036129 16 C 3.201393 2.678441 3.448572 4.035958 2.457495 6 7 8 9 10 6 H 0.000000 7 C 1.074273 0.000000 8 C 2.705344 2.411664 0.000000 9 H 2.924227 3.201393 3.201367 0.000000 10 C 2.778932 2.678441 2.678392 1.075934 0.000000 11 H 3.107538 2.393385 3.448532 3.056284 2.127164 12 H 2.545883 2.457495 4.036129 2.437123 2.129821 13 H 4.164710 4.035958 2.457146 2.436972 2.129784 14 H 4.023723 3.448572 2.393037 3.056305 2.127234 15 C 3.448532 3.146867 2.021455 2.121102 1.389042 16 C 2.393385 2.021640 3.146867 2.121136 1.389031 11 12 13 14 15 11 H 0.000000 12 H 1.801329 0.000000 13 H 3.756439 4.250686 0.000000 14 H 2.556349 3.756514 1.801380 0.000000 15 C 2.705344 3.377694 1.075852 1.074259 0.000000 16 C 1.074273 1.075859 3.377656 2.705424 2.411664 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.589093 2.133369 -0.000007 2 6 0 -0.919372 1.109383 -0.000015 3 1 0 -1.471265 -0.498894 1.278260 4 1 0 -0.880718 0.977160 2.125308 5 1 0 -0.881151 0.977052 -2.125377 6 1 0 -1.471502 -0.498880 -1.278089 7 6 0 -0.919487 0.419881 -1.205832 8 6 0 -0.919372 0.419911 1.205832 9 1 0 0.589093 -2.133369 -0.000007 10 6 0 0.919372 -1.109383 -0.000015 11 1 0 1.471502 0.498880 -1.278089 12 1 0 0.881151 -0.977052 -2.125377 13 1 0 0.880718 -0.977160 2.125308 14 1 0 1.471265 0.498894 1.278260 15 6 0 0.919372 -0.419911 1.205832 16 6 0 0.919487 -0.419881 -1.205832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930057 4.0286978 2.4701931 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7320854603 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320353 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 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 1 -0.000044924 -0.000037346 -0.000003981 2 6 0.000267535 -0.000326352 -0.000000327 3 1 0.000016822 -0.000054873 -0.000020704 4 1 0.000003298 0.000074019 0.000102726 5 1 0.000019085 0.000057823 -0.000095207 6 1 0.000026960 -0.000081988 0.000019862 7 6 -0.000145261 -0.000055551 -0.000227772 8 6 -0.000131508 -0.000083857 0.000225403 9 1 0.000044924 0.000037346 -0.000003981 10 6 -0.000267535 0.000326352 -0.000000327 11 1 -0.000026960 0.000081988 0.000019862 12 1 -0.000019085 -0.000057823 -0.000095207 13 1 -0.000003298 -0.000074019 0.000102726 14 1 -0.000016822 0.000054873 -0.000020704 15 6 0.000131508 0.000083857 0.000225403 16 6 0.000145261 0.000055551 -0.000227772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326352 RMS 0.000124681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261304 RMS 0.000087979 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04950 0.00823 0.01446 0.01956 0.02402 Eigenvalues --- 0.02403 0.03558 0.04526 0.06034 0.06158 Eigenvalues --- 0.06187 0.06228 0.07042 0.07113 0.07303 Eigenvalues --- 0.07734 0.07998 0.08006 0.08364 0.08550 Eigenvalues --- 0.09252 0.10491 0.11522 0.14744 0.15105 Eigenvalues --- 0.15390 0.16975 0.22075 0.36493 0.36503 Eigenvalues --- 0.36705 0.36705 0.36705 0.36712 0.36864 Eigenvalues --- 0.36864 0.36866 0.36889 0.44386 0.47937 Eigenvalues --- 0.48862 0.48878 Eigenvectors required to have negative eigenvalues: R9 R8 A25 A6 A12 1 0.62154 -0.61466 0.11342 0.11342 -0.10824 A19 R11 R3 R12 R2 1 -0.10824 -0.09075 -0.09075 0.08939 0.08939 RFO step: Lambda0=3.373523544D-10 Lambda=-4.17400883D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085089 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 3.62D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00013 -0.00013 2.03309 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R6 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R7 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R8 3.82035 -0.00026 0.00000 -0.00177 -0.00177 3.81858 R9 3.82000 -0.00024 0.00000 -0.00136 -0.00136 3.81864 R10 2.03322 -0.00006 0.00000 -0.00013 -0.00013 2.03309 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R14 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R15 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R16 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 A1 2.06287 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A3 2.10275 0.00013 0.00000 0.00087 0.00087 2.10362 A4 2.07704 0.00005 0.00000 0.00002 0.00002 2.07706 A5 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A6 1.77840 -0.00008 0.00000 -0.00083 -0.00083 1.77757 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75454 0.00001 0.00000 0.00048 0.00048 1.75502 A9 1.68320 0.00001 0.00000 -0.00004 -0.00004 1.68315 A10 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07503 A11 2.07697 0.00006 0.00000 0.00011 0.00011 2.07709 A12 1.77850 -0.00008 0.00000 -0.00097 -0.00097 1.77753 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A14 1.68301 0.00003 0.00000 0.00013 0.00013 1.68314 A15 1.75433 0.00003 0.00000 0.00063 0.00063 1.75496 A16 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A17 2.06287 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A18 2.10275 0.00013 0.00000 0.00087 0.00087 2.10362 A19 1.77850 -0.00008 0.00000 -0.00097 -0.00097 1.77753 A20 1.75433 0.00003 0.00000 0.00063 0.00063 1.75496 A21 1.68301 0.00003 0.00000 0.00013 0.00013 1.68314 A22 2.07697 0.00006 0.00000 0.00011 0.00011 2.07709 A23 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07503 A24 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A25 1.77840 -0.00008 0.00000 -0.00083 -0.00083 1.77757 A26 1.68320 0.00001 0.00000 -0.00004 -0.00004 1.68315 A27 1.75454 0.00001 0.00000 0.00048 0.00048 1.75502 A28 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A29 2.07704 0.00005 0.00000 0.00002 0.00002 2.07706 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 -0.31490 0.00002 0.00000 -0.00014 -0.00014 -0.31504 D2 -2.87022 -0.00004 0.00000 -0.00060 -0.00060 -2.87082 D3 1.59250 0.00001 0.00000 -0.00010 -0.00010 1.59240 D4 -3.10084 -0.00008 0.00000 -0.00137 -0.00137 -3.10221 D5 0.62703 -0.00014 0.00000 -0.00184 -0.00184 0.62519 D6 -1.19344 -0.00010 0.00000 -0.00133 -0.00133 -1.19477 D7 2.87030 0.00002 0.00000 0.00062 0.00062 2.87092 D8 0.31464 -0.00001 0.00000 0.00037 0.00037 0.31501 D9 -1.59255 -0.00001 0.00000 0.00020 0.00020 -1.59235 D10 -0.62693 0.00012 0.00000 0.00184 0.00184 -0.62509 D11 3.10060 0.00009 0.00000 0.00159 0.00159 3.10219 D12 1.19341 0.00009 0.00000 0.00142 0.00142 1.19483 D13 0.95933 -0.00008 0.00000 -0.00037 -0.00037 0.95896 D14 -1.15887 -0.00004 0.00000 -0.00034 -0.00034 -1.15921 D15 3.10433 -0.00004 0.00000 -0.00048 -0.00048 3.10386 D16 3.10433 -0.00004 0.00000 -0.00048 -0.00048 3.10386 D17 0.98613 0.00000 0.00000 -0.00044 -0.00044 0.98568 D18 -1.03386 0.00000 0.00000 -0.00058 -0.00058 -1.03443 D19 -1.15887 -0.00004 0.00000 -0.00034 -0.00034 -1.15921 D20 3.00611 0.00000 0.00000 -0.00031 -0.00031 3.00580 D21 0.98613 0.00000 0.00000 -0.00044 -0.00044 0.98568 D22 -0.95919 0.00008 0.00000 0.00008 0.00008 -0.95910 D23 -3.10407 0.00004 0.00000 0.00007 0.00007 -3.10400 D24 1.15910 0.00004 0.00000 -0.00005 -0.00005 1.15905 D25 1.15910 0.00004 0.00000 -0.00005 -0.00005 1.15905 D26 -0.98578 0.00000 0.00000 -0.00006 -0.00006 -0.98584 D27 -3.00579 -0.00001 0.00000 -0.00018 -0.00018 -3.00597 D28 -3.10407 0.00004 0.00000 0.00007 0.00007 -3.10400 D29 1.03423 0.00000 0.00000 0.00006 0.00006 1.03429 D30 -0.98578 0.00000 0.00000 -0.00006 -0.00006 -0.98584 D31 -1.59255 -0.00001 0.00000 0.00020 0.00020 -1.59235 D32 0.31464 -0.00001 0.00000 0.00037 0.00037 0.31501 D33 2.87030 0.00002 0.00000 0.00062 0.00062 2.87092 D34 1.19341 0.00009 0.00000 0.00142 0.00142 1.19483 D35 3.10060 0.00009 0.00000 0.00159 0.00159 3.10219 D36 -0.62693 0.00012 0.00000 0.00184 0.00184 -0.62509 D37 1.59250 0.00001 0.00000 -0.00010 -0.00010 1.59240 D38 -2.87022 -0.00004 0.00000 -0.00060 -0.00060 -2.87082 D39 -0.31490 0.00002 0.00000 -0.00014 -0.00014 -0.31504 D40 -1.19344 -0.00010 0.00000 -0.00133 -0.00133 -1.19477 D41 0.62703 -0.00014 0.00000 -0.00184 -0.00184 0.62519 D42 -3.10084 -0.00008 0.00000 -0.00137 -0.00137 -3.10221 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003395 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-2.087812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.318069 1.776235 0.000064 2 6 0 0.307871 1.406127 0.000018 3 1 0 -1.299392 0.851203 1.278681 4 1 0 0.226941 1.296091 2.125830 5 1 0 0.227076 1.296129 -2.125796 6 1 0 -1.299334 0.851294 -1.278784 7 6 0 -0.235588 0.982502 -1.206362 8 6 0 -0.235656 0.982501 1.206351 9 1 0 -1.318069 -1.776235 0.000064 10 6 0 -0.307871 -1.406127 0.000018 11 1 0 1.299334 -0.851294 -1.278784 12 1 0 -0.227076 -1.296129 -2.125796 13 1 0 -0.226941 -1.296091 2.125830 14 1 0 1.299392 -0.851203 1.278681 15 6 0 0.235656 -0.982501 1.206351 16 6 0 0.235588 -0.982502 -1.206362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075862 0.000000 3 H 3.056411 2.127490 0.000000 4 H 2.437207 2.130195 1.801466 0.000000 5 H 2.437221 2.130191 3.757463 4.251626 0.000000 6 H 3.056430 2.127506 2.557465 3.757493 1.801453 7 C 2.121161 1.389301 2.706355 3.378723 1.076001 8 C 2.121133 1.389287 1.074246 1.076000 3.378711 9 H 4.423716 3.573669 2.922095 4.042910 4.043040 10 C 3.573669 2.878873 2.777342 3.479523 3.479575 11 H 2.922279 2.777460 4.023991 4.165656 2.545308 12 H 4.043040 3.479575 4.165496 5.000206 2.631740 13 H 4.042910 3.479523 2.545326 2.631619 5.000206 14 H 2.922095 2.777342 3.106745 2.545326 4.165496 15 C 3.199589 2.676938 2.392504 2.457133 4.036760 16 C 3.199666 2.676962 3.448779 4.036777 2.457151 6 7 8 9 10 6 H 0.000000 7 C 1.074252 0.000000 8 C 2.706385 2.412713 0.000000 9 H 2.922279 3.199666 3.199589 0.000000 10 C 2.777460 2.676962 2.676938 1.075862 0.000000 11 H 3.106748 2.392496 3.448898 3.056430 2.127506 12 H 2.545308 2.457151 4.036760 2.437221 2.130191 13 H 4.165656 4.036777 2.457133 2.437207 2.130195 14 H 4.023991 3.448779 2.392504 3.056411 2.127490 15 C 3.448898 3.147140 2.020735 2.121133 1.389287 16 C 2.392496 2.020705 3.147140 2.121161 1.389301 11 12 13 14 15 11 H 0.000000 12 H 1.801453 0.000000 13 H 3.757493 4.251626 0.000000 14 H 2.557465 3.757463 1.801466 0.000000 15 C 2.706385 3.378711 1.076000 1.074246 0.000000 16 C 1.074252 1.076001 3.378723 2.706355 2.412713 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263739 1.815291 0.000062 2 6 0 0.265198 1.414796 0.000017 3 1 0 -1.324544 0.811510 1.278679 4 1 0 0.187633 1.302363 2.125828 5 1 0 0.187767 1.302404 -2.125798 6 1 0 -1.324489 0.811603 -1.278786 7 6 0 -0.265198 0.974927 -1.206364 8 6 0 -0.265267 0.974923 1.206349 9 1 0 -1.263739 -1.815291 0.000062 10 6 0 -0.265198 -1.414796 0.000017 11 1 0 1.324489 -0.811603 -1.278786 12 1 0 -0.187767 -1.302404 -2.125798 13 1 0 -0.187633 -1.302363 2.125828 14 1 0 1.324544 -0.811510 1.278679 15 6 0 0.265267 -0.974923 1.206349 16 6 0 0.265198 -0.974927 -1.206364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896121 4.0334906 2.4711752 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455273065 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905383 0.000000 0.000000 0.424597 Ang= 50.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0017 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 1 -0.000000162 -0.000005657 -0.000002096 2 6 0.000019894 0.000021891 0.000004090 3 1 0.000004649 -0.000006530 -0.000023187 4 1 -0.000004490 0.000021226 -0.000014963 5 1 -0.000003525 0.000018988 0.000014445 6 1 0.000007782 -0.000006842 0.000026203 7 6 0.000005798 -0.000039391 0.000045496 8 6 0.000008606 -0.000029535 -0.000049988 9 1 0.000000162 0.000005657 -0.000002096 10 6 -0.000019894 -0.000021891 0.000004090 11 1 -0.000007782 0.000006842 0.000026203 12 1 0.000003525 -0.000018988 0.000014445 13 1 0.000004490 -0.000021226 -0.000014963 14 1 -0.000004649 0.000006530 -0.000023187 15 6 -0.000008606 0.000029535 -0.000049988 16 6 -0.000005798 0.000039391 0.000045496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049988 RMS 0.000021115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070323 RMS 0.000020121 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04950 0.00781 0.01192 0.02095 0.02401 Eigenvalues --- 0.02500 0.03557 0.04529 0.05170 0.06037 Eigenvalues --- 0.06166 0.06230 0.07046 0.07106 0.07311 Eigenvalues --- 0.07737 0.07992 0.08000 0.08356 0.08544 Eigenvalues --- 0.09248 0.10283 0.11517 0.14752 0.15111 Eigenvalues --- 0.16336 0.16975 0.22075 0.36493 0.36500 Eigenvalues --- 0.36705 0.36705 0.36705 0.36759 0.36864 Eigenvalues --- 0.36864 0.36866 0.36884 0.44376 0.47935 Eigenvalues --- 0.48862 0.49715 Eigenvectors required to have negative eigenvalues: R9 R8 A25 A6 A12 1 0.62241 -0.61417 0.11189 0.11189 -0.11006 A19 R11 R3 R12 R2 1 -0.11006 -0.09086 -0.09086 0.08937 0.08937 RFO step: Lambda0=1.509345891D-09 Lambda=-3.38890455D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040627 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.51D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R6 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R7 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 3.81858 -0.00002 0.00000 -0.00031 -0.00031 3.81827 R9 3.81864 -0.00001 0.00000 -0.00051 -0.00051 3.81813 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A4 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77757 0.00001 0.00000 0.00000 0.00000 1.77757 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75502 0.00002 0.00000 0.00029 0.00029 1.75531 A9 1.68315 -0.00001 0.00000 -0.00009 -0.00009 1.68306 A10 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07700 A12 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77751 A13 1.98646 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00002 -0.00002 1.68311 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75529 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A19 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77751 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75529 A21 1.68314 -0.00001 0.00000 -0.00002 -0.00002 1.68311 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07700 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98646 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77757 0.00001 0.00000 0.00000 0.00000 1.77757 A26 1.68315 -0.00001 0.00000 -0.00009 -0.00009 1.68306 A27 1.75502 0.00002 0.00000 0.00029 0.00029 1.75531 A28 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A29 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -0.31504 -0.00001 0.00000 -0.00039 -0.00039 -0.31543 D2 -2.87082 0.00000 0.00000 -0.00024 -0.00024 -2.87106 D3 1.59240 0.00000 0.00000 -0.00008 -0.00008 1.59232 D4 -3.10221 -0.00001 0.00000 -0.00049 -0.00049 -3.10270 D5 0.62519 0.00000 0.00000 -0.00035 -0.00035 0.62485 D6 -1.19477 0.00001 0.00000 -0.00019 -0.00019 -1.19496 D7 2.87092 0.00000 0.00000 0.00033 0.00033 2.87125 D8 0.31501 0.00001 0.00000 0.00057 0.00057 0.31559 D9 -1.59235 -0.00001 0.00000 0.00023 0.00023 -1.59212 D10 -0.62509 0.00000 0.00000 0.00043 0.00043 -0.62466 D11 3.10219 0.00001 0.00000 0.00067 0.00067 3.10286 D12 1.19483 -0.00001 0.00000 0.00033 0.00033 1.19516 D13 0.95896 0.00003 0.00000 0.00044 0.00044 0.95939 D14 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D15 3.10386 0.00001 0.00000 0.00041 0.00041 3.10427 D16 3.10386 0.00001 0.00000 0.00041 0.00041 3.10427 D17 0.98568 0.00001 0.00000 0.00057 0.00057 0.98626 D18 -1.03443 -0.00001 0.00000 0.00038 0.00038 -1.03405 D19 -1.15921 0.00002 0.00000 0.00060 0.00060 -1.15861 D20 3.00580 0.00002 0.00000 0.00076 0.00076 3.00656 D21 0.98568 0.00001 0.00000 0.00057 0.00057 0.98626 D22 -0.95910 -0.00003 0.00000 -0.00071 -0.00071 -0.95981 D23 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10472 D24 1.15905 -0.00002 0.00000 -0.00091 -0.00091 1.15815 D25 1.15905 -0.00002 0.00000 -0.00091 -0.00091 1.15815 D26 -0.98584 -0.00001 0.00000 -0.00093 -0.00093 -0.98677 D27 -3.00597 -0.00002 0.00000 -0.00111 -0.00111 -3.00708 D28 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10472 D29 1.03429 0.00001 0.00000 -0.00075 -0.00075 1.03355 D30 -0.98584 -0.00001 0.00000 -0.00093 -0.00093 -0.98677 D31 -1.59235 -0.00001 0.00000 0.00023 0.00023 -1.59212 D32 0.31501 0.00001 0.00000 0.00057 0.00057 0.31559 D33 2.87092 0.00000 0.00000 0.00033 0.00033 2.87125 D34 1.19483 -0.00001 0.00000 0.00033 0.00033 1.19516 D35 3.10219 0.00001 0.00000 0.00067 0.00067 3.10286 D36 -0.62509 0.00000 0.00000 0.00043 0.00043 -0.62466 D37 1.59240 0.00000 0.00000 -0.00008 -0.00008 1.59232 D38 -2.87082 0.00000 0.00000 -0.00024 -0.00024 -2.87106 D39 -0.31504 -0.00001 0.00000 -0.00039 -0.00039 -0.31543 D40 -1.19477 0.00001 0.00000 -0.00019 -0.00019 -1.19496 D41 0.62519 0.00000 0.00000 -0.00035 -0.00035 0.62485 D42 -3.10221 -0.00001 0.00000 -0.00049 -0.00049 -3.10270 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.686961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3893 -DE/DX = -0.0001 ! ! R3 R(2,8) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(4,8) 1.076 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0207 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.076 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.1792 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.1778 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5287 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0067 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.8901 -DE/DX = 0.0 ! ! A6 A(2,7,16) 101.8472 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.8142 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.555 -DE/DX = 0.0 ! ! A9 A(6,7,16) 96.4376 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.8902 -DE/DX = 0.0 ! ! A11 A(2,8,4) 119.0083 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.845 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.816 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.4366 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.552 -DE/DX = 0.0 ! ! A16 A(9,10,15) 118.1778 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.1792 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5287 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.845 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.552 -DE/DX = 0.0 ! ! A21 A(8,15,14) 96.4366 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0083 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.8902 -DE/DX = 0.0 ! ! A24 A(13,15,14) 113.816 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8472 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.4376 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.555 -DE/DX = 0.0 ! ! A28 A(10,16,11) 118.8901 -DE/DX = 0.0 ! ! A29 A(10,16,12) 119.0067 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.8142 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.0504 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.4859 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2378 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.7435 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.821 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.4553 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.4914 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.0489 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.2349 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.8152 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.7423 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.4585 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.9443 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.4181 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.8378 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.8378 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.4755 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.2686 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -66.4181 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.2196 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.4755 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.9526 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.846 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4089 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4089 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.4845 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.2296 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.846 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.2606 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.4845 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2349 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.0489 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.4914 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.4585 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.7423 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.8152 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2378 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.4859 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.0504 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.4553 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.821 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.7435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.318069 1.776235 0.000064 2 6 0 0.307871 1.406127 0.000018 3 1 0 -1.299392 0.851203 1.278681 4 1 0 0.226941 1.296091 2.125830 5 1 0 0.227076 1.296129 -2.125796 6 1 0 -1.299334 0.851294 -1.278784 7 6 0 -0.235588 0.982502 -1.206362 8 6 0 -0.235656 0.982501 1.206351 9 1 0 -1.318069 -1.776235 0.000064 10 6 0 -0.307871 -1.406127 0.000018 11 1 0 1.299334 -0.851294 -1.278784 12 1 0 -0.227076 -1.296129 -2.125796 13 1 0 -0.226941 -1.296091 2.125830 14 1 0 1.299392 -0.851203 1.278681 15 6 0 0.235656 -0.982501 1.206351 16 6 0 0.235588 -0.982502 -1.206362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075862 0.000000 3 H 3.056411 2.127490 0.000000 4 H 2.437207 2.130195 1.801466 0.000000 5 H 2.437221 2.130191 3.757463 4.251626 0.000000 6 H 3.056430 2.127506 2.557465 3.757493 1.801453 7 C 2.121161 1.389301 2.706355 3.378723 1.076001 8 C 2.121133 1.389287 1.074246 1.076000 3.378711 9 H 4.423716 3.573669 2.922095 4.042910 4.043040 10 C 3.573669 2.878873 2.777342 3.479523 3.479575 11 H 2.922279 2.777460 4.023991 4.165656 2.545308 12 H 4.043040 3.479575 4.165496 5.000206 2.631740 13 H 4.042910 3.479523 2.545326 2.631619 5.000206 14 H 2.922095 2.777342 3.106745 2.545326 4.165496 15 C 3.199589 2.676938 2.392504 2.457133 4.036760 16 C 3.199666 2.676962 3.448779 4.036777 2.457151 6 7 8 9 10 6 H 0.000000 7 C 1.074252 0.000000 8 C 2.706385 2.412713 0.000000 9 H 2.922279 3.199666 3.199589 0.000000 10 C 2.777460 2.676962 2.676938 1.075862 0.000000 11 H 3.106748 2.392496 3.448898 3.056430 2.127506 12 H 2.545308 2.457151 4.036760 2.437221 2.130191 13 H 4.165656 4.036777 2.457133 2.437207 2.130195 14 H 4.023991 3.448779 2.392504 3.056411 2.127490 15 C 3.448898 3.147140 2.020735 2.121133 1.389287 16 C 2.392496 2.020705 3.147140 2.121161 1.389301 11 12 13 14 15 11 H 0.000000 12 H 1.801453 0.000000 13 H 3.757493 4.251626 0.000000 14 H 2.557465 3.757463 1.801466 0.000000 15 C 2.706385 3.378711 1.076000 1.074246 0.000000 16 C 1.074252 1.076001 3.378723 2.706355 2.412713 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263739 1.815291 0.000062 2 6 0 0.265198 1.414796 0.000017 3 1 0 -1.324544 0.811510 1.278679 4 1 0 0.187633 1.302363 2.125828 5 1 0 0.187767 1.302404 -2.125798 6 1 0 -1.324489 0.811603 -1.278786 7 6 0 -0.265198 0.974927 -1.206364 8 6 0 -0.265267 0.974923 1.206349 9 1 0 -1.263739 -1.815291 0.000062 10 6 0 -0.265198 -1.414796 0.000017 11 1 0 1.324489 -0.811603 -1.278786 12 1 0 -0.187767 -1.302404 -2.125798 13 1 0 -0.187633 -1.302363 2.125828 14 1 0 1.324544 -0.811510 1.278679 15 6 0 0.265267 -0.974923 1.206349 16 6 0 0.265198 -0.974927 -1.206364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896121 4.0334906 2.4711752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95818 2.00058 2.28257 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468773 0.407693 0.002274 -0.002379 -0.002380 0.002274 2 C 0.407693 5.303583 -0.049699 -0.044485 -0.044486 -0.049697 3 H 0.002274 -0.049699 0.474370 -0.024085 -0.000042 0.001850 4 H -0.002379 -0.044485 -0.024085 0.471778 -0.000062 -0.000042 5 H -0.002380 -0.044486 -0.000042 -0.000062 0.471788 -0.024087 6 H 0.002274 -0.049697 0.001850 -0.000042 -0.024087 0.474376 7 C -0.042395 0.438471 0.000558 0.003382 0.387630 0.397061 8 C -0.042400 0.438493 0.397064 0.387631 0.003382 0.000558 9 H 0.000004 0.000010 0.000397 -0.000016 -0.000016 0.000397 10 C 0.000010 -0.052701 -0.006377 0.001084 0.001084 -0.006375 11 H 0.000397 -0.006375 -0.000005 -0.000011 -0.000563 0.000957 12 H -0.000016 0.001084 -0.000011 0.000000 -0.000291 -0.000563 13 H -0.000016 0.001084 -0.000563 -0.000291 0.000000 -0.000011 14 H 0.000397 -0.006377 0.000957 -0.000563 -0.000011 -0.000005 15 C 0.000218 -0.055775 -0.020979 -0.010549 0.000187 0.000460 16 C 0.000219 -0.055773 0.000460 0.000187 -0.010549 -0.020980 7 8 9 10 11 12 1 H -0.042395 -0.042400 0.000004 0.000010 0.000397 -0.000016 2 C 0.438471 0.438493 0.000010 -0.052701 -0.006375 0.001084 3 H 0.000558 0.397064 0.000397 -0.006377 -0.000005 -0.000011 4 H 0.003382 0.387631 -0.000016 0.001084 -0.000011 0.000000 5 H 0.387630 0.003382 -0.000016 0.001084 -0.000563 -0.000291 6 H 0.397061 0.000558 0.000397 -0.006375 0.000957 -0.000563 7 C 5.372927 -0.112724 0.000219 -0.055773 -0.020980 -0.010549 8 C -0.112724 5.372949 0.000218 -0.055775 0.000460 0.000187 9 H 0.000219 0.000218 0.468773 0.407693 0.002274 -0.002380 10 C -0.055773 -0.055775 0.407693 5.303583 -0.049697 -0.044486 11 H -0.020980 0.000460 0.002274 -0.049697 0.474376 -0.024087 12 H -0.010549 0.000187 -0.002380 -0.044486 -0.024087 0.471788 13 H 0.000187 -0.010549 -0.002379 -0.044485 -0.000042 -0.000062 14 H 0.000460 -0.020979 0.002274 -0.049699 0.001850 -0.000042 15 C -0.018448 0.093317 -0.042400 0.438493 0.000558 0.003382 16 C 0.093359 -0.018448 -0.042395 0.438471 0.397061 0.387630 13 14 15 16 1 H -0.000016 0.000397 0.000218 0.000219 2 C 0.001084 -0.006377 -0.055775 -0.055773 3 H -0.000563 0.000957 -0.020979 0.000460 4 H -0.000291 -0.000563 -0.010549 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010549 6 H -0.000011 -0.000005 0.000460 -0.020980 7 C 0.000187 0.000460 -0.018448 0.093359 8 C -0.010549 -0.020979 0.093317 -0.018448 9 H -0.002379 0.002274 -0.042400 -0.042395 10 C -0.044485 -0.049699 0.438493 0.438471 11 H -0.000042 0.001850 0.000558 0.397061 12 H -0.000062 -0.000042 0.003382 0.387630 13 H 0.471778 -0.024085 0.387631 0.003382 14 H -0.024085 0.474370 0.397064 0.000558 15 C 0.387631 0.397064 5.372949 -0.112724 16 C 0.003382 0.000558 -0.112724 5.372927 Mulliken charges: 1 1 H 0.207327 2 C -0.225049 3 H 0.223829 4 H 0.218421 5 H 0.218416 6 H 0.223826 7 C -0.433384 8 C -0.433385 9 H 0.207327 10 C -0.225049 11 H 0.223826 12 H 0.218416 13 H 0.218421 14 H 0.223829 15 C -0.433385 16 C -0.433384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017722 7 C 0.008857 8 C 0.008865 10 C -0.017722 15 C 0.008865 16 C 0.008857 Electronic spatial extent (au): = 569.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6021 YYYY= -404.2041 ZZZZ= -308.3040 XXXY= 3.8238 XXXZ= 0.0000 YYYX= 14.8408 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6555 XXZZ= -68.8993 YYZZ= -111.4370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3988 N-N= 2.317455273065D+02 E-N=-1.001831062550D+03 KE= 2.312257511293D+02 Symmetry A KE= 1.160242771471D+02 Symmetry B KE= 1.152014739822D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|KWL11|16-Mar-2014 |0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|H,1.3180687378,1.7762351322,0.000063755|C,0.3078707262 ,1.4061269357,0.0000180752|H,-1.2993921095,0.8512025131,1.2786806415|H ,0.2269405608,1.2960913578,2.1258295114|H,0.2270758501,1.2961289439,-2 .12579621|H,-1.2993339881,0.8512942284,-1.2787844818|C,-0.2355875592,0 .9825023485,-1.2063620591|C,-0.2356564629,0.9825010494,1.2063507611|H, -1.3180687378,-1.7762351322,0.0000637576|C,-0.3078707262,-1.4061269357 ,0.0000180772|H,1.2993339881,-0.8512942302,-1.2787844806|H,-0.22707585 01,-1.2961289469,-2.1257962081|H,-0.2269405608,-1.2960913547,2.1258295 133|H,1.2993921095,-0.8512025113,1.2786806427|C,0.2356564629,-0.982501 0477,1.2063507625|C,0.2355875592,-0.9825023502,-1.2063620577||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.561e-009|RMSF=2.112e -005|Dipole=0.,0.,0.0000471|Quadrupole=1.6144138,-4.0867637,2.4723499, 1.3838257,0.,0.|PG=C02 [X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 04:11:40 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.3180687378,1.7762351322,0.000063755 C,0,0.3078707262,1.4061269357,0.0000180752 H,0,-1.2993921095,0.8512025131,1.2786806415 H,0,0.2269405608,1.2960913578,2.1258295114 H,0,0.2270758501,1.2961289439,-2.12579621 H,0,-1.2993339881,0.8512942284,-1.2787844818 C,0,-0.2355875592,0.9825023485,-1.2063620591 C,0,-0.2356564629,0.9825010494,1.2063507611 H,0,-1.3180687378,-1.7762351322,0.0000637576 C,0,-0.3078707262,-1.4061269357,0.0000180772 H,0,1.2993339881,-0.8512942302,-1.2787844806 H,0,-0.2270758501,-1.2961289469,-2.1257962081 H,0,-0.2269405608,-1.2960913547,2.1258295133 H,0,1.2993921095,-0.8512025113,1.2786806427 C,0,0.2356564629,-0.9825010477,1.2063507625 C,0,0.2355875592,-0.9825023502,-1.2063620577 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(7,16) 2.0207 calculate D2E/DX2 analytically ! ! R9 R(8,15) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(10,15) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(1,2,7) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(7,2,8) 120.5287 calculate D2E/DX2 analytically ! ! A4 A(2,7,5) 119.0067 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(2,7,16) 101.8472 calculate D2E/DX2 analytically ! ! A7 A(5,7,6) 113.8142 calculate D2E/DX2 analytically ! ! A8 A(5,7,16) 100.555 calculate D2E/DX2 analytically ! ! A9 A(6,7,16) 96.4376 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 118.8902 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(2,8,15) 101.845 calculate D2E/DX2 analytically ! ! A13 A(3,8,4) 113.816 calculate D2E/DX2 analytically ! ! A14 A(3,8,15) 96.4366 calculate D2E/DX2 analytically ! ! A15 A(4,8,15) 100.552 calculate D2E/DX2 analytically ! ! A16 A(9,10,15) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(9,10,16) 118.1792 calculate D2E/DX2 analytically ! ! A18 A(15,10,16) 120.5287 calculate D2E/DX2 analytically ! ! A19 A(8,15,10) 101.845 calculate D2E/DX2 analytically ! ! A20 A(8,15,13) 100.552 calculate D2E/DX2 analytically ! ! A21 A(8,15,14) 96.4366 calculate D2E/DX2 analytically ! ! A22 A(10,15,13) 119.0083 calculate D2E/DX2 analytically ! ! A23 A(10,15,14) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 113.816 calculate D2E/DX2 analytically ! ! A25 A(7,16,10) 101.8472 calculate D2E/DX2 analytically ! ! A26 A(7,16,11) 96.4376 calculate D2E/DX2 analytically ! ! A27 A(7,16,12) 100.555 calculate D2E/DX2 analytically ! ! A28 A(10,16,11) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(10,16,12) 119.0067 calculate D2E/DX2 analytically ! ! A30 A(11,16,12) 113.8142 calculate D2E/DX2 analytically ! ! D1 D(1,2,7,5) -18.0504 calculate D2E/DX2 analytically ! ! D2 D(1,2,7,6) -164.4859 calculate D2E/DX2 analytically ! ! D3 D(1,2,7,16) 91.2378 calculate D2E/DX2 analytically ! ! D4 D(8,2,7,5) -177.7435 calculate D2E/DX2 analytically ! ! D5 D(8,2,7,6) 35.821 calculate D2E/DX2 analytically ! ! D6 D(8,2,7,16) -68.4553 calculate D2E/DX2 analytically ! ! D7 D(1,2,8,3) 164.4914 calculate D2E/DX2 analytically ! ! D8 D(1,2,8,4) 18.0489 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,15) -91.2349 calculate D2E/DX2 analytically ! ! D10 D(7,2,8,3) -35.8152 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,4) 177.7423 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,15) 68.4585 calculate D2E/DX2 analytically ! ! D13 D(2,7,16,10) 54.9443 calculate D2E/DX2 analytically ! ! D14 D(2,7,16,11) -66.4181 calculate D2E/DX2 analytically ! ! D15 D(2,7,16,12) 177.8378 calculate D2E/DX2 analytically ! ! D16 D(5,7,16,10) 177.8378 calculate D2E/DX2 analytically ! ! D17 D(5,7,16,11) 56.4755 calculate D2E/DX2 analytically ! ! D18 D(5,7,16,12) -59.2686 calculate D2E/DX2 analytically ! ! D19 D(6,7,16,10) -66.4181 calculate D2E/DX2 analytically ! ! D20 D(6,7,16,11) 172.2196 calculate D2E/DX2 analytically ! ! D21 D(6,7,16,12) 56.4755 calculate D2E/DX2 analytically ! ! D22 D(2,8,15,10) -54.9526 calculate D2E/DX2 analytically ! ! D23 D(2,8,15,13) -177.846 calculate D2E/DX2 analytically ! ! D24 D(2,8,15,14) 66.4089 calculate D2E/DX2 analytically ! ! D25 D(3,8,15,10) 66.4089 calculate D2E/DX2 analytically ! ! D26 D(3,8,15,13) -56.4845 calculate D2E/DX2 analytically ! ! D27 D(3,8,15,14) -172.2296 calculate D2E/DX2 analytically ! ! D28 D(4,8,15,10) -177.846 calculate D2E/DX2 analytically ! ! D29 D(4,8,15,13) 59.2606 calculate D2E/DX2 analytically ! ! D30 D(4,8,15,14) -56.4845 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,8) -91.2349 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,13) 18.0489 calculate D2E/DX2 analytically ! ! D33 D(9,10,15,14) 164.4914 calculate D2E/DX2 analytically ! ! D34 D(16,10,15,8) 68.4585 calculate D2E/DX2 analytically ! ! D35 D(16,10,15,13) 177.7423 calculate D2E/DX2 analytically ! ! D36 D(16,10,15,14) -35.8152 calculate D2E/DX2 analytically ! ! D37 D(9,10,16,7) 91.2378 calculate D2E/DX2 analytically ! ! D38 D(9,10,16,11) -164.4859 calculate D2E/DX2 analytically ! ! D39 D(9,10,16,12) -18.0504 calculate D2E/DX2 analytically ! ! D40 D(15,10,16,7) -68.4553 calculate D2E/DX2 analytically ! ! D41 D(15,10,16,11) 35.821 calculate D2E/DX2 analytically ! ! D42 D(15,10,16,12) -177.7435 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 1 0 1.318069 1.776235 0.000064 2 6 0 0.307871 1.406127 0.000018 3 1 0 -1.299392 0.851203 1.278681 4 1 0 0.226941 1.296091 2.125830 5 1 0 0.227076 1.296129 -2.125796 6 1 0 -1.299334 0.851294 -1.278784 7 6 0 -0.235588 0.982502 -1.206362 8 6 0 -0.235656 0.982501 1.206351 9 1 0 -1.318069 -1.776235 0.000064 10 6 0 -0.307871 -1.406127 0.000018 11 1 0 1.299334 -0.851294 -1.278784 12 1 0 -0.227076 -1.296129 -2.125796 13 1 0 -0.226941 -1.296091 2.125830 14 1 0 1.299392 -0.851203 1.278681 15 6 0 0.235656 -0.982501 1.206351 16 6 0 0.235588 -0.982502 -1.206362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075862 0.000000 3 H 3.056411 2.127490 0.000000 4 H 2.437207 2.130195 1.801466 0.000000 5 H 2.437221 2.130191 3.757463 4.251626 0.000000 6 H 3.056430 2.127506 2.557465 3.757493 1.801453 7 C 2.121161 1.389301 2.706355 3.378723 1.076001 8 C 2.121133 1.389287 1.074246 1.076000 3.378711 9 H 4.423716 3.573669 2.922095 4.042910 4.043040 10 C 3.573669 2.878873 2.777342 3.479523 3.479575 11 H 2.922279 2.777460 4.023991 4.165656 2.545308 12 H 4.043040 3.479575 4.165496 5.000206 2.631740 13 H 4.042910 3.479523 2.545326 2.631619 5.000206 14 H 2.922095 2.777342 3.106745 2.545326 4.165496 15 C 3.199589 2.676938 2.392504 2.457133 4.036760 16 C 3.199666 2.676962 3.448779 4.036777 2.457151 6 7 8 9 10 6 H 0.000000 7 C 1.074252 0.000000 8 C 2.706385 2.412713 0.000000 9 H 2.922279 3.199666 3.199589 0.000000 10 C 2.777460 2.676962 2.676938 1.075862 0.000000 11 H 3.106748 2.392496 3.448898 3.056430 2.127506 12 H 2.545308 2.457151 4.036760 2.437221 2.130191 13 H 4.165656 4.036777 2.457133 2.437207 2.130195 14 H 4.023991 3.448779 2.392504 3.056411 2.127490 15 C 3.448898 3.147140 2.020735 2.121133 1.389287 16 C 2.392496 2.020705 3.147140 2.121161 1.389301 11 12 13 14 15 11 H 0.000000 12 H 1.801453 0.000000 13 H 3.757493 4.251626 0.000000 14 H 2.557465 3.757463 1.801466 0.000000 15 C 2.706385 3.378711 1.076000 1.074246 0.000000 16 C 1.074252 1.076001 3.378723 2.706355 2.412713 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263739 1.815291 0.000062 2 6 0 0.265198 1.414796 0.000017 3 1 0 -1.324544 0.811510 1.278679 4 1 0 0.187633 1.302363 2.125828 5 1 0 0.187767 1.302404 -2.125798 6 1 0 -1.324489 0.811603 -1.278786 7 6 0 -0.265198 0.974927 -1.206364 8 6 0 -0.265267 0.974923 1.206349 9 1 0 -1.263739 -1.815291 0.000062 10 6 0 -0.265198 -1.414796 0.000017 11 1 0 1.324489 -0.811603 -1.278786 12 1 0 -0.187767 -1.302404 -2.125798 13 1 0 -0.187633 -1.302363 2.125828 14 1 0 1.324544 -0.811510 1.278679 15 6 0 0.265267 -0.974923 1.206349 16 6 0 0.265198 -0.974927 -1.206364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896121 4.0334906 2.4711752 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7455273065 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Physicial computaional\d\3-21G\Chair TS (frozen coordinate method).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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.41D-12 7.60D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.83D-02 1.27D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.21D-03 2.18D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.50D-05 1.90D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.45D-07 1.33D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.53D-09 1.51D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.78D-11 1.01D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.19D-13 1.17D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.42D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95818 2.00058 2.28257 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468773 0.407693 0.002274 -0.002379 -0.002380 0.002274 2 C 0.407693 5.303583 -0.049699 -0.044485 -0.044486 -0.049697 3 H 0.002274 -0.049699 0.474370 -0.024085 -0.000042 0.001850 4 H -0.002379 -0.044485 -0.024085 0.471778 -0.000062 -0.000042 5 H -0.002380 -0.044486 -0.000042 -0.000062 0.471788 -0.024087 6 H 0.002274 -0.049697 0.001850 -0.000042 -0.024087 0.474376 7 C -0.042395 0.438471 0.000558 0.003382 0.387630 0.397061 8 C -0.042400 0.438493 0.397064 0.387631 0.003382 0.000558 9 H 0.000004 0.000010 0.000397 -0.000016 -0.000016 0.000397 10 C 0.000010 -0.052701 -0.006377 0.001084 0.001084 -0.006375 11 H 0.000397 -0.006375 -0.000005 -0.000011 -0.000563 0.000957 12 H -0.000016 0.001084 -0.000011 0.000000 -0.000291 -0.000563 13 H -0.000016 0.001084 -0.000563 -0.000291 0.000000 -0.000011 14 H 0.000397 -0.006377 0.000957 -0.000563 -0.000011 -0.000005 15 C 0.000218 -0.055775 -0.020979 -0.010549 0.000187 0.000460 16 C 0.000219 -0.055773 0.000460 0.000187 -0.010549 -0.020980 7 8 9 10 11 12 1 H -0.042395 -0.042400 0.000004 0.000010 0.000397 -0.000016 2 C 0.438471 0.438493 0.000010 -0.052701 -0.006375 0.001084 3 H 0.000558 0.397064 0.000397 -0.006377 -0.000005 -0.000011 4 H 0.003382 0.387631 -0.000016 0.001084 -0.000011 0.000000 5 H 0.387630 0.003382 -0.000016 0.001084 -0.000563 -0.000291 6 H 0.397061 0.000558 0.000397 -0.006375 0.000957 -0.000563 7 C 5.372927 -0.112724 0.000219 -0.055773 -0.020980 -0.010549 8 C -0.112724 5.372949 0.000218 -0.055775 0.000460 0.000187 9 H 0.000219 0.000218 0.468773 0.407693 0.002274 -0.002380 10 C -0.055773 -0.055775 0.407693 5.303583 -0.049697 -0.044486 11 H -0.020980 0.000460 0.002274 -0.049697 0.474376 -0.024087 12 H -0.010549 0.000187 -0.002380 -0.044486 -0.024087 0.471788 13 H 0.000187 -0.010549 -0.002379 -0.044485 -0.000042 -0.000062 14 H 0.000460 -0.020979 0.002274 -0.049699 0.001850 -0.000042 15 C -0.018448 0.093317 -0.042400 0.438493 0.000558 0.003382 16 C 0.093359 -0.018448 -0.042395 0.438471 0.397061 0.387630 13 14 15 16 1 H -0.000016 0.000397 0.000218 0.000219 2 C 0.001084 -0.006377 -0.055775 -0.055773 3 H -0.000563 0.000957 -0.020979 0.000460 4 H -0.000291 -0.000563 -0.010549 0.000187 5 H 0.000000 -0.000011 0.000187 -0.010549 6 H -0.000011 -0.000005 0.000460 -0.020980 7 C 0.000187 0.000460 -0.018448 0.093359 8 C -0.010549 -0.020979 0.093317 -0.018448 9 H -0.002379 0.002274 -0.042400 -0.042395 10 C -0.044485 -0.049699 0.438493 0.438471 11 H -0.000042 0.001850 0.000558 0.397061 12 H -0.000062 -0.000042 0.003382 0.387630 13 H 0.471778 -0.024085 0.387631 0.003382 14 H -0.024085 0.474370 0.397064 0.000558 15 C 0.387631 0.397064 5.372949 -0.112724 16 C 0.003382 0.000558 -0.112724 5.372927 Mulliken charges: 1 1 H 0.207327 2 C -0.225049 3 H 0.223829 4 H 0.218421 5 H 0.218416 6 H 0.223826 7 C -0.433384 8 C -0.433385 9 H 0.207327 10 C -0.225049 11 H 0.223826 12 H 0.218416 13 H 0.218421 14 H 0.223829 15 C -0.433385 16 C -0.433384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017722 7 C 0.008857 8 C 0.008865 10 C -0.017722 15 C 0.008865 16 C 0.008857 APT charges: 1 1 H 0.027392 2 C -0.212414 3 H -0.009709 4 H 0.018001 5 H 0.017986 6 H -0.009715 7 C 0.084236 8 C 0.084224 9 H 0.027392 10 C -0.212414 11 H -0.009715 12 H 0.017986 13 H 0.018001 14 H -0.009709 15 C 0.084224 16 C 0.084236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.185022 7 C 0.092506 8 C 0.092516 10 C -0.185022 15 C 0.092516 16 C 0.092506 Electronic spatial extent (au): = 569.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= 2.0897 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6021 YYYY= -404.2041 ZZZZ= -308.3040 XXXY= 3.8238 XXXZ= 0.0000 YYYX= 14.8408 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6555 XXZZ= -68.8993 YYZZ= -111.4370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3988 N-N= 2.317455273065D+02 E-N=-1.001831062539D+03 KE= 2.312257511251D+02 Symmetry A KE= 1.160242771464D+02 Symmetry B KE= 1.152014739786D+02 Exact polarizability: 49.668 5.667 64.256 0.000 0.000 70.958 Approx polarizability: 45.750 7.231 63.984 0.000 0.000 69.210 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 --- -817.8829 0.0007 0.0007 0.0008 2.2019 5.6438 Low frequencies --- 8.1916 209.6277 395.8921 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4508711 8.0418608 2.5533026 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0063742 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 -- -817.8829 209.6277 395.8921 Red. masses -- 9.8846 2.2192 6.7692 Frc consts -- 3.8957 0.0575 0.6251 IR Inten -- 5.8316 1.5755 0.0000 Raman Activ -- 0.0000 0.0000 16.9646 Depolar (P) -- 0.2463 0.3121 0.3829 Depolar (U) -- 0.3952 0.4757 0.5538 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.05 0.00 0.00 0.21 -0.04 0.26 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.06 -0.01 0.20 0.00 3 1 -0.05 0.20 0.05 -0.15 -0.17 -0.20 -0.01 0.16 -0.02 4 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 -0.02 0.25 0.01 5 1 0.04 0.00 -0.02 0.33 0.02 0.05 -0.02 0.25 -0.01 6 1 0.05 -0.20 0.05 0.15 0.17 -0.20 -0.01 0.16 0.02 7 6 -0.06 0.43 0.07 0.15 0.04 -0.03 -0.05 0.33 0.00 8 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 -0.05 0.33 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 0.21 0.04 -0.26 0.00 10 6 0.00 0.00 -0.13 0.00 0.00 0.06 0.01 -0.20 0.00 11 1 -0.05 0.20 0.05 -0.15 -0.17 -0.20 0.01 -0.16 0.02 12 1 -0.04 0.00 -0.02 -0.33 -0.02 0.05 0.02 -0.25 -0.01 13 1 0.04 0.00 -0.02 0.33 0.02 0.05 0.02 -0.25 0.01 14 1 0.05 -0.20 0.05 0.15 0.17 -0.20 0.01 -0.16 -0.02 15 6 -0.06 0.43 0.07 0.15 0.04 -0.03 0.05 -0.33 0.00 16 6 0.06 -0.43 0.07 -0.15 -0.04 -0.03 0.05 -0.33 0.00 4 5 6 B B A Frequencies -- 419.1669 421.9378 496.9447 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3644 0.0000 Raman Activ -- 17.2346 0.0000 3.8873 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.25 -0.37 0.00 -0.15 0.10 0.00 2 6 0.00 0.00 0.12 0.14 -0.09 0.00 -0.11 0.00 0.00 3 1 -0.05 0.26 0.23 -0.09 0.18 -0.24 0.08 0.03 0.36 4 1 0.05 0.16 0.14 -0.16 -0.02 0.02 0.28 0.06 -0.04 5 1 -0.05 -0.16 0.14 -0.16 -0.02 -0.02 0.28 0.06 0.04 6 1 0.05 -0.26 0.23 -0.09 0.18 0.24 0.08 0.03 -0.36 7 6 0.04 -0.20 0.17 -0.06 0.05 0.05 0.06 0.00 -0.09 8 6 -0.04 0.20 0.17 -0.06 0.05 -0.05 0.06 0.00 0.09 9 1 0.00 0.00 -0.11 0.25 -0.37 0.00 0.15 -0.10 0.00 10 6 0.00 0.00 -0.12 0.14 -0.09 0.00 0.11 0.00 0.00 11 1 0.05 -0.26 -0.23 -0.09 0.18 -0.24 -0.08 -0.03 -0.36 12 1 -0.05 -0.16 -0.14 -0.16 -0.02 0.02 -0.28 -0.06 0.04 13 1 0.05 0.16 -0.14 -0.16 -0.02 -0.02 -0.28 -0.06 -0.04 14 1 -0.05 0.26 -0.23 -0.09 0.18 0.24 -0.08 -0.03 0.36 15 6 -0.04 0.20 -0.17 -0.06 0.05 0.05 -0.06 0.00 0.09 16 6 0.04 -0.20 -0.17 -0.06 0.05 -0.05 -0.06 0.00 -0.09 7 8 9 B A B Frequencies -- 527.9412 574.7053 876.1818 Red. masses -- 1.5776 2.6358 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5330 Raman Activ -- 0.0000 36.1819 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.36 0.00 -0.13 0.58 0.00 0.18 -0.33 0.00 2 6 0.05 0.10 0.00 0.01 0.22 0.00 -0.02 0.15 0.00 3 1 0.01 -0.19 -0.27 0.09 -0.11 -0.11 -0.03 0.14 0.03 4 1 -0.24 0.00 0.03 -0.02 -0.06 0.01 0.12 -0.36 0.03 5 1 -0.24 0.00 -0.03 -0.02 -0.06 -0.01 0.12 -0.36 -0.03 6 1 0.01 -0.19 0.27 0.09 -0.11 0.11 -0.03 0.14 -0.03 7 6 0.00 -0.05 0.07 0.09 -0.06 0.05 -0.01 -0.04 0.02 8 6 0.00 -0.05 -0.07 0.09 -0.06 -0.05 -0.01 -0.04 -0.02 9 1 -0.06 0.36 0.00 0.13 -0.58 0.00 0.18 -0.33 0.00 10 6 0.05 0.10 0.00 -0.01 -0.22 0.00 -0.02 0.15 0.00 11 1 0.01 -0.19 -0.27 -0.09 0.11 0.11 -0.03 0.14 0.03 12 1 -0.24 0.00 0.03 0.02 0.06 -0.01 0.12 -0.36 0.03 13 1 -0.24 0.00 -0.03 0.02 0.06 0.01 0.12 -0.36 -0.03 14 1 0.01 -0.19 0.27 -0.09 0.11 -0.11 -0.03 0.14 -0.03 15 6 0.00 -0.05 0.07 -0.09 0.06 -0.05 -0.01 -0.04 0.02 16 6 0.00 -0.05 -0.07 -0.09 0.06 0.05 -0.01 -0.04 -0.02 10 11 12 A A B Frequencies -- 876.6097 905.2783 909.6235 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1245 0.0000 Raman Activ -- 9.7573 0.0000 0.7362 Depolar (P) -- 0.7227 0.3167 0.7500 Depolar (U) -- 0.8390 0.4811 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 2 6 0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 3 1 0.04 -0.14 -0.06 0.05 -0.18 0.03 0.08 -0.29 -0.20 4 1 -0.16 0.31 0.02 0.17 -0.42 0.02 -0.26 0.20 0.11 5 1 -0.16 0.31 -0.02 -0.17 0.42 0.02 0.26 -0.20 0.11 6 1 0.04 -0.14 0.06 -0.05 0.18 0.03 -0.08 0.29 -0.20 7 6 0.02 0.01 -0.04 -0.01 0.02 -0.04 -0.04 -0.02 0.03 8 6 0.02 0.01 0.04 0.01 -0.02 -0.04 0.04 0.02 0.03 9 1 0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 10 6 -0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 11 1 -0.04 0.14 0.06 0.05 -0.18 0.03 -0.08 0.29 0.20 12 1 0.16 -0.31 -0.02 0.17 -0.42 0.02 0.26 -0.20 -0.11 13 1 0.16 -0.31 0.02 -0.17 0.42 0.02 -0.26 0.20 -0.11 14 1 -0.04 0.14 -0.06 -0.05 0.18 0.03 0.08 -0.29 0.20 15 6 -0.02 -0.01 0.04 -0.01 0.02 -0.04 0.04 0.02 -0.03 16 6 -0.02 -0.01 -0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.03 13 14 15 A A B Frequencies -- 1019.0853 1087.1349 1097.1614 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5093 0.0000 38.4066 Raman Activ -- 0.0000 36.3230 0.0000 Depolar (P) -- 0.7304 0.1277 0.7500 Depolar (U) -- 0.8442 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.20 0.19 -0.33 0.00 -0.16 0.42 0.00 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.03 -0.04 0.00 3 1 -0.10 0.24 0.29 -0.01 0.02 -0.09 -0.05 0.24 0.08 4 1 0.23 -0.01 -0.15 -0.28 0.14 0.22 0.20 -0.11 -0.14 5 1 -0.23 0.01 -0.15 -0.28 0.14 -0.22 0.20 -0.11 0.14 6 1 0.10 -0.24 0.29 -0.01 0.02 0.09 -0.05 0.24 -0.08 7 6 0.08 0.00 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 0.06 8 6 -0.08 0.00 -0.01 0.02 -0.03 0.12 -0.02 -0.01 -0.06 9 1 0.00 0.00 0.20 -0.19 0.33 0.00 -0.16 0.42 0.00 10 6 0.00 0.00 -0.02 0.00 -0.10 0.00 0.03 -0.04 0.00 11 1 -0.10 0.24 0.29 0.01 -0.02 0.09 -0.05 0.24 0.08 12 1 0.23 -0.01 -0.15 0.28 -0.14 -0.22 0.20 -0.11 -0.14 13 1 -0.23 0.01 -0.15 0.28 -0.14 0.22 0.20 -0.11 0.14 14 1 0.10 -0.24 0.29 0.01 -0.02 -0.09 -0.05 0.24 -0.08 15 6 0.08 0.00 -0.01 -0.02 0.03 0.12 -0.02 -0.01 0.06 16 6 -0.08 0.00 -0.01 -0.02 0.03 -0.12 -0.02 -0.01 -0.06 16 17 18 B B A Frequencies -- 1107.3675 1135.2436 1137.1454 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3472 2.7742 Raman Activ -- 3.5513 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1945 Depolar (U) -- 0.8571 0.8571 0.3257 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 2 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 3 1 0.03 -0.23 0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 4 1 0.10 0.26 -0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 5 1 -0.10 -0.26 -0.16 0.09 0.31 0.26 0.05 0.24 0.12 6 1 -0.03 0.23 0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 7 6 0.03 0.01 -0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 8 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 9 1 0.00 0.00 -0.26 0.06 -0.32 0.00 0.00 0.00 -0.16 10 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 11 1 -0.03 0.23 -0.25 0.04 -0.04 0.02 -0.08 0.35 -0.18 12 1 -0.10 -0.26 0.16 0.09 0.31 -0.26 -0.05 -0.24 0.12 13 1 0.10 0.26 0.16 0.09 0.31 0.26 0.05 0.24 0.12 14 1 0.03 -0.23 -0.25 0.04 -0.04 -0.02 0.08 -0.35 -0.18 15 6 -0.03 -0.01 0.01 0.02 -0.02 0.11 0.01 -0.01 0.01 16 6 0.03 0.01 0.01 0.02 -0.02 -0.11 -0.01 0.01 0.01 19 20 21 A A B Frequencies -- 1164.8685 1221.8374 1247.2855 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9697 12.5505 7.7197 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.20 0.00 0.08 -0.28 0.00 0.00 0.00 -0.01 2 6 0.04 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 3 1 0.01 -0.16 0.01 0.12 -0.43 -0.03 -0.05 0.33 -0.05 4 1 0.00 -0.40 0.20 0.01 0.04 -0.02 -0.09 0.34 -0.06 5 1 0.00 -0.40 -0.20 0.01 0.04 0.02 0.09 -0.34 -0.06 6 1 0.01 -0.16 -0.01 0.12 -0.43 0.03 0.05 -0.33 -0.05 7 6 -0.02 0.03 -0.06 0.04 0.03 0.03 -0.02 0.07 0.01 8 6 -0.02 0.03 0.06 0.04 0.03 -0.03 0.02 -0.07 0.01 9 1 0.05 -0.20 0.00 -0.08 0.28 0.00 0.00 0.00 0.01 10 6 -0.04 0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 11 1 -0.01 0.16 -0.01 -0.12 0.43 0.03 0.05 -0.33 0.05 12 1 0.00 0.40 -0.20 -0.01 -0.04 0.02 0.09 -0.34 0.06 13 1 0.00 0.40 0.20 -0.01 -0.04 -0.02 -0.09 0.34 0.06 14 1 -0.01 0.16 0.01 -0.12 0.43 -0.03 -0.05 0.33 0.05 15 6 0.02 -0.03 0.06 -0.04 -0.03 -0.03 0.02 -0.07 -0.01 16 6 0.02 -0.03 -0.06 -0.04 -0.03 0.03 -0.02 0.07 -0.01 22 23 24 B A A Frequencies -- 1267.0362 1367.9161 1391.4001 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2133 2.9447 0.0000 Raman Activ -- 0.0000 0.0000 23.8415 Depolar (P) -- 0.7500 0.5368 0.2107 Depolar (U) -- 0.8571 0.6986 0.3481 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 -0.02 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.10 -0.14 -0.07 0.00 3 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 0.03 0.19 -0.39 4 1 -0.14 0.23 0.03 0.02 0.14 -0.09 -0.06 -0.12 0.10 5 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 -0.06 -0.12 -0.10 6 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 0.03 0.19 0.39 7 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 0.08 0.03 0.01 8 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 0.08 0.03 -0.01 9 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 0.02 0.00 10 6 -0.01 0.03 0.00 0.00 0.00 0.10 0.14 0.07 0.00 11 1 -0.07 0.40 -0.08 0.02 0.19 -0.19 -0.03 -0.19 0.39 12 1 -0.14 0.23 0.03 0.02 0.14 -0.09 0.06 0.12 -0.10 13 1 -0.14 0.23 -0.03 -0.02 -0.14 -0.09 0.06 0.12 0.10 14 1 -0.07 0.40 0.08 -0.02 -0.19 -0.19 -0.03 -0.19 -0.39 15 6 0.02 -0.07 -0.04 -0.06 0.01 -0.05 -0.08 -0.03 -0.01 16 6 0.02 -0.07 0.04 0.06 -0.01 -0.05 -0.08 -0.03 0.01 25 26 27 B B A Frequencies -- 1411.9881 1414.2551 1575.2794 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1724 4.9034 Raman Activ -- 26.1228 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1543 Depolar (U) -- 0.8571 0.8571 0.2674 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.17 0.03 0.00 0.00 0.00 0.50 2 6 0.00 0.00 -0.07 0.15 0.07 0.00 0.00 0.00 -0.12 3 1 -0.04 -0.07 0.20 -0.04 -0.12 0.38 0.03 0.00 0.14 4 1 -0.06 0.04 0.03 0.01 0.21 -0.09 -0.21 -0.12 0.19 5 1 0.06 -0.04 0.03 0.01 0.21 0.09 0.21 0.12 0.19 6 1 0.04 0.07 0.20 -0.04 -0.12 -0.38 -0.03 0.00 0.14 7 6 0.05 0.03 0.05 -0.08 -0.04 -0.03 -0.02 -0.02 0.01 8 6 -0.05 -0.03 0.05 -0.08 -0.05 0.03 0.02 0.02 0.01 9 1 0.00 0.00 0.62 0.17 0.03 0.00 0.00 0.00 0.50 10 6 0.00 0.00 0.07 0.15 0.07 0.00 0.00 0.00 -0.12 11 1 0.04 0.07 -0.20 -0.04 -0.12 0.38 0.03 0.00 0.14 12 1 0.06 -0.04 -0.03 0.01 0.21 -0.09 -0.21 -0.12 0.19 13 1 -0.06 0.04 -0.03 0.01 0.21 0.09 0.21 0.12 0.19 14 1 -0.04 -0.07 -0.20 -0.04 -0.12 -0.38 -0.03 0.00 0.14 15 6 -0.05 -0.03 -0.05 -0.08 -0.05 -0.03 -0.02 -0.02 0.01 16 6 0.05 0.03 -0.05 -0.08 -0.04 0.03 0.02 0.02 0.01 28 29 30 B A B Frequencies -- 1605.9852 1677.7062 1679.4381 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8905 2.3745 2.0325 IR Inten -- 0.0000 0.1989 11.4853 Raman Activ -- 18.3046 0.0000 0.0000 Depolar (P) -- 0.7500 0.2858 0.7500 Depolar (U) -- 0.8571 0.4446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 0.01 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 0.02 0.00 3 1 0.01 0.08 0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 4 1 -0.29 -0.07 0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 5 1 0.29 0.07 0.19 0.29 -0.01 0.08 0.32 0.07 0.15 6 1 -0.01 -0.08 0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 7 6 -0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 8 6 0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 9 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 0.01 0.00 10 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 0.02 0.00 11 1 -0.01 -0.08 -0.26 0.03 0.11 0.34 -0.05 -0.07 -0.33 12 1 0.29 0.07 -0.19 -0.29 0.01 0.08 0.32 0.07 -0.15 13 1 -0.29 -0.07 -0.19 0.29 -0.01 0.08 0.32 0.07 0.15 14 1 0.01 0.08 -0.26 -0.03 -0.11 0.34 -0.05 -0.07 0.33 15 6 0.02 0.00 0.00 -0.03 0.01 -0.07 -0.03 -0.01 -0.06 16 6 -0.02 0.00 0.00 0.03 -0.01 -0.07 -0.03 -0.01 0.06 31 32 33 A B B Frequencies -- 1680.7095 1731.9606 3299.1171 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0280 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9821 Raman Activ -- 18.7663 3.3481 0.0249 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.00 0.00 0.00 0.34 -0.26 -0.11 0.00 2 6 -0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 0.01 0.00 3 1 0.05 0.07 0.32 -0.06 -0.04 -0.32 -0.25 -0.05 0.01 4 1 -0.33 -0.06 0.15 0.22 0.03 -0.02 0.16 0.11 0.31 5 1 -0.33 -0.06 -0.15 -0.22 -0.03 -0.02 0.17 0.11 -0.33 6 1 0.05 0.07 -0.32 0.06 0.04 -0.32 -0.26 -0.05 -0.01 7 6 0.03 0.01 0.06 0.03 0.02 0.11 0.01 0.00 0.03 8 6 0.03 0.01 -0.06 -0.03 -0.02 0.11 0.01 0.00 -0.03 9 1 0.03 0.02 0.00 0.00 0.00 -0.34 -0.26 -0.11 0.00 10 6 0.02 0.02 0.00 0.00 0.00 0.20 0.02 0.01 0.00 11 1 -0.05 -0.07 -0.32 0.06 0.04 0.32 -0.26 -0.05 0.01 12 1 0.33 0.06 -0.15 -0.22 -0.03 0.02 0.17 0.11 0.33 13 1 0.33 0.06 0.15 0.22 0.03 0.02 0.16 0.11 -0.31 14 1 -0.05 -0.07 0.32 -0.06 -0.04 0.32 -0.25 -0.05 -0.01 15 6 -0.03 -0.01 -0.06 -0.03 -0.02 -0.11 0.01 0.00 0.03 16 6 -0.03 -0.01 0.06 0.03 0.02 -0.11 0.01 0.00 -0.03 34 35 36 B A A Frequencies -- 3299.6213 3303.9061 3305.9899 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0095 0.0011 42.1566 Raman Activ -- 48.6157 148.4929 0.0032 Depolar (P) -- 0.7500 0.2707 0.4248 Depolar (U) -- 0.8571 0.4260 0.5963 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.36 -0.15 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 3 1 0.33 0.06 -0.01 -0.23 -0.04 0.01 0.33 0.06 -0.02 4 1 -0.17 -0.11 -0.33 0.15 0.10 0.29 -0.16 -0.11 -0.31 5 1 0.16 0.11 -0.31 0.15 0.10 -0.29 0.16 0.11 -0.31 6 1 -0.31 -0.06 -0.01 -0.23 -0.04 -0.01 -0.33 -0.06 -0.02 7 6 0.01 0.00 0.03 0.01 0.00 0.03 0.02 0.00 0.03 8 6 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 9 1 0.01 0.00 0.00 0.36 0.15 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 11 1 -0.31 -0.06 0.01 0.23 0.04 -0.01 0.33 0.06 -0.02 12 1 0.16 0.11 0.31 -0.15 -0.10 -0.29 -0.16 -0.11 -0.31 13 1 -0.17 -0.11 0.33 -0.15 -0.10 0.29 0.16 0.11 -0.31 14 1 0.33 0.06 0.01 0.23 0.04 0.01 -0.33 -0.06 -0.02 15 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 16 6 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 37 38 39 B A A Frequencies -- 3316.7560 3319.3519 3372.4020 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0499 7.0340 7.4689 IR Inten -- 26.6191 0.0000 6.2227 Raman Activ -- 0.0000 320.6974 0.0020 Depolar (P) -- 0.7500 0.1408 0.5884 Depolar (U) -- 0.8571 0.2469 0.7408 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.24 0.00 -0.52 -0.21 0.00 0.00 0.00 0.00 2 6 -0.05 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.00 3 1 -0.21 -0.04 0.01 0.26 0.05 -0.02 -0.36 -0.06 0.03 4 1 0.04 0.02 0.08 -0.06 -0.04 -0.12 -0.14 -0.10 -0.29 5 1 0.04 0.02 -0.07 -0.06 -0.04 0.12 0.14 0.10 -0.29 6 1 -0.21 -0.04 -0.01 0.26 0.05 0.02 0.36 0.06 0.03 7 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 8 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 9 1 0.58 0.24 0.00 0.52 0.21 0.00 0.00 0.00 0.00 10 6 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 11 1 -0.21 -0.04 0.01 -0.26 -0.05 0.02 -0.36 -0.06 0.03 12 1 0.04 0.02 0.07 0.06 0.04 0.12 -0.14 -0.10 -0.29 13 1 0.04 0.02 -0.08 0.06 0.04 -0.12 0.14 0.10 -0.29 14 1 -0.21 -0.04 -0.01 -0.26 -0.05 -0.02 0.36 0.06 0.03 15 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 16 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 40 41 42 A B B Frequencies -- 3378.0221 3378.4023 3382.9149 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3129 Raman Activ -- 124.7488 93.3578 0.0020 Depolar (P) -- 0.6439 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.06 0.00 0.00 0.00 0.00 0.16 0.07 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.35 -0.06 0.03 0.37 0.06 -0.03 0.36 0.06 -0.03 4 1 -0.14 -0.10 -0.28 0.13 0.10 0.28 0.13 0.09 0.27 5 1 -0.14 -0.10 0.28 -0.13 -0.10 0.28 0.13 0.09 -0.27 6 1 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 0.36 0.06 0.03 7 6 0.04 0.01 -0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 8 6 0.04 0.01 0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 9 1 0.16 0.06 0.00 0.00 0.00 0.00 0.16 0.07 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 0.06 -0.03 12 1 0.14 0.10 0.28 -0.13 -0.10 -0.28 0.13 0.09 0.27 13 1 0.14 0.10 -0.28 0.13 0.10 -0.28 0.13 0.09 -0.27 14 1 0.35 0.06 0.03 0.37 0.06 0.03 0.36 0.06 0.03 15 6 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 16 6 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22304 447.43906 730.31698 X -0.02258 0.00000 0.99975 Y 0.99975 0.00000 0.02258 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58961 4.03349 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.3 (Joules/Mol) 95.76872 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.60 603.09 607.07 714.99 (Kelvin) 759.59 826.87 1260.63 1261.24 1302.49 1308.74 1466.23 1564.14 1578.57 1593.25 1633.36 1636.10 1675.98 1757.95 1794.56 1822.98 1968.12 2001.91 2031.53 2034.80 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.07 4775.80 4852.13 4860.21 4860.76 4867.25 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409283D-57 -57.387976 -132.140699 Total V=0 0.646996D+13 12.810901 29.498190 Vib (Bot) 0.218257D-69 -69.661032 -160.400454 Vib (Bot) 1 0.947613D+00 -0.023369 -0.053809 Vib (Bot) 2 0.451564D+00 -0.345281 -0.795038 Vib (Bot) 3 0.419168D+00 -0.377612 -0.869485 Vib (Bot) 4 0.415533D+00 -0.381395 -0.878193 Vib (Bot) 5 0.331623D+00 -0.479355 -1.103757 Vib (Bot) 6 0.303510D+00 -0.517827 -1.192340 Vib (Bot) 7 0.266553D+00 -0.574216 -1.322182 Vib (V=0) 0.345021D+01 0.537845 1.238435 Vib (V=0) 1 0.157143D+01 0.196296 0.451988 Vib (V=0) 2 0.117373D+01 0.069568 0.160185 Vib (V=0) 3 0.115246D+01 0.061625 0.141897 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641591D+05 4.807259 11.069122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000163 -0.000005657 -0.000002096 2 6 0.000019893 0.000021891 0.000004091 3 1 0.000004650 -0.000006531 -0.000023187 4 1 -0.000004490 0.000021227 -0.000014963 5 1 -0.000003525 0.000018988 0.000014445 6 1 0.000007782 -0.000006842 0.000026203 7 6 0.000005798 -0.000039393 0.000045495 8 6 0.000008606 -0.000029534 -0.000049988 9 1 0.000000163 0.000005657 -0.000002096 10 6 -0.000019893 -0.000021891 0.000004091 11 1 -0.000007782 0.000006842 0.000026203 12 1 0.000003525 -0.000018988 0.000014445 13 1 0.000004490 -0.000021227 -0.000014963 14 1 -0.000004650 0.000006531 -0.000023187 15 6 -0.000008606 0.000029534 -0.000049988 16 6 -0.000005798 0.000039393 0.000045495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049988 RMS 0.000021115 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070324 RMS 0.000020121 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16256 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39715 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R8 R9 R2 R12 R3 1 -0.55169 0.55168 0.14749 0.14749 -0.14748 R11 D35 D11 D4 D42 1 -0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037222 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.21D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R6 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R7 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R8 3.81858 -0.00002 0.00000 -0.00052 -0.00052 3.81806 R9 3.81864 -0.00001 0.00000 -0.00057 -0.00057 3.81806 R10 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77757 0.00001 0.00000 0.00005 0.00005 1.77762 A7 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75502 0.00002 0.00000 0.00027 0.00027 1.75528 A9 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A10 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A13 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A19 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A25 1.77757 0.00001 0.00000 0.00005 0.00005 1.77762 A26 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A27 1.75502 0.00002 0.00000 0.00027 0.00027 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31504 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D2 -2.87082 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D3 1.59240 0.00000 0.00000 -0.00015 -0.00015 1.59224 D4 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D5 0.62519 0.00000 0.00000 -0.00016 -0.00016 0.62503 D6 -1.19477 0.00001 0.00000 -0.00010 -0.00010 -1.19487 D7 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D8 0.31501 0.00001 0.00000 0.00055 0.00055 0.31556 D9 -1.59235 -0.00001 0.00000 0.00010 0.00010 -1.59224 D10 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D11 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D12 1.19483 -0.00001 0.00000 0.00005 0.00005 1.19487 D13 0.95896 0.00003 0.00000 0.00054 0.00054 0.95950 D14 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D15 3.10386 0.00001 0.00000 0.00068 0.00068 3.10453 D16 3.10386 0.00001 0.00000 0.00068 0.00068 3.10453 D17 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D18 -1.03443 -0.00001 0.00000 0.00082 0.00082 -1.03362 D19 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D20 3.00580 0.00002 0.00000 0.00110 0.00110 3.00690 D21 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D22 -0.95910 -0.00003 0.00000 -0.00040 -0.00040 -0.95950 D23 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D24 1.15905 -0.00002 0.00000 -0.00066 -0.00066 1.15839 D25 1.15905 -0.00002 0.00000 -0.00066 -0.00066 1.15839 D26 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D27 -3.00597 -0.00002 0.00000 -0.00093 -0.00093 -3.00690 D28 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D29 1.03429 0.00001 0.00000 -0.00068 -0.00068 1.03362 D30 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D31 -1.59235 -0.00001 0.00000 0.00010 0.00010 -1.59224 D32 0.31501 0.00001 0.00000 0.00055 0.00055 0.31556 D33 2.87092 0.00000 0.00000 0.00012 0.00012 2.87103 D34 1.19483 -0.00001 0.00000 0.00005 0.00005 1.19487 D35 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D36 -0.62509 0.00000 0.00000 0.00006 0.00006 -0.62503 D37 1.59240 0.00000 0.00000 -0.00015 -0.00015 1.59224 D38 -2.87082 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D39 -0.31504 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D40 -1.19477 0.00001 0.00000 -0.00010 -0.00010 -1.19487 D41 0.62519 0.00000 0.00000 -0.00016 -0.00016 0.62503 D42 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.502555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,7) 1.3893 -DE/DX = -0.0001 ! ! R3 R(2,8) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(4,8) 1.076 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(7,16) 2.0207 -DE/DX = 0.0 ! ! R9 R(8,15) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(10,15) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,16) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,16) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,16) 1.076 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! A1 A(1,2,7) 118.1792 -DE/DX = 0.0 ! ! A2 A(1,2,8) 118.1778 -DE/DX = 0.0 ! ! A3 A(7,2,8) 120.5287 -DE/DX = 0.0 ! ! A4 A(2,7,5) 119.0067 -DE/DX = 0.0 ! ! A5 A(2,7,6) 118.8901 -DE/DX = 0.0 ! ! A6 A(2,7,16) 101.8472 -DE/DX = 0.0 ! ! A7 A(5,7,6) 113.8142 -DE/DX = 0.0 ! ! A8 A(5,7,16) 100.555 -DE/DX = 0.0 ! ! A9 A(6,7,16) 96.4376 -DE/DX = 0.0 ! ! A10 A(2,8,3) 118.8902 -DE/DX = 0.0 ! ! A11 A(2,8,4) 119.0083 -DE/DX = 0.0 ! ! A12 A(2,8,15) 101.845 -DE/DX = 0.0 ! ! A13 A(3,8,4) 113.816 -DE/DX = 0.0 ! ! A14 A(3,8,15) 96.4366 -DE/DX = 0.0 ! ! A15 A(4,8,15) 100.552 -DE/DX = 0.0 ! ! A16 A(9,10,15) 118.1778 -DE/DX = 0.0 ! ! A17 A(9,10,16) 118.1792 -DE/DX = 0.0 ! ! A18 A(15,10,16) 120.5287 -DE/DX = 0.0 ! ! A19 A(8,15,10) 101.845 -DE/DX = 0.0 ! ! A20 A(8,15,13) 100.552 -DE/DX = 0.0 ! ! A21 A(8,15,14) 96.4366 -DE/DX = 0.0 ! ! A22 A(10,15,13) 119.0083 -DE/DX = 0.0 ! ! A23 A(10,15,14) 118.8902 -DE/DX = 0.0 ! ! A24 A(13,15,14) 113.816 -DE/DX = 0.0 ! ! A25 A(7,16,10) 101.8472 -DE/DX = 0.0 ! ! A26 A(7,16,11) 96.4376 -DE/DX = 0.0 ! ! A27 A(7,16,12) 100.555 -DE/DX = 0.0 ! ! A28 A(10,16,11) 118.8901 -DE/DX = 0.0 ! ! A29 A(10,16,12) 119.0067 -DE/DX = 0.0 ! ! A30 A(11,16,12) 113.8142 -DE/DX = 0.0 ! ! D1 D(1,2,7,5) -18.0504 -DE/DX = 0.0 ! ! D2 D(1,2,7,6) -164.4859 -DE/DX = 0.0 ! ! D3 D(1,2,7,16) 91.2378 -DE/DX = 0.0 ! ! D4 D(8,2,7,5) -177.7435 -DE/DX = 0.0 ! ! D5 D(8,2,7,6) 35.821 -DE/DX = 0.0 ! ! D6 D(8,2,7,16) -68.4553 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 164.4914 -DE/DX = 0.0 ! ! D8 D(1,2,8,4) 18.0489 -DE/DX = 0.0 ! ! D9 D(1,2,8,15) -91.2349 -DE/DX = 0.0 ! ! D10 D(7,2,8,3) -35.8152 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 177.7423 -DE/DX = 0.0 ! ! D12 D(7,2,8,15) 68.4585 -DE/DX = 0.0 ! ! D13 D(2,7,16,10) 54.9443 -DE/DX = 0.0 ! ! D14 D(2,7,16,11) -66.4181 -DE/DX = 0.0 ! ! D15 D(2,7,16,12) 177.8378 -DE/DX = 0.0 ! ! D16 D(5,7,16,10) 177.8378 -DE/DX = 0.0 ! ! D17 D(5,7,16,11) 56.4755 -DE/DX = 0.0 ! ! D18 D(5,7,16,12) -59.2686 -DE/DX = 0.0 ! ! D19 D(6,7,16,10) -66.4181 -DE/DX = 0.0 ! ! D20 D(6,7,16,11) 172.2196 -DE/DX = 0.0 ! ! D21 D(6,7,16,12) 56.4755 -DE/DX = 0.0 ! ! D22 D(2,8,15,10) -54.9526 -DE/DX = 0.0 ! ! D23 D(2,8,15,13) -177.846 -DE/DX = 0.0 ! ! D24 D(2,8,15,14) 66.4089 -DE/DX = 0.0 ! ! D25 D(3,8,15,10) 66.4089 -DE/DX = 0.0 ! ! D26 D(3,8,15,13) -56.4845 -DE/DX = 0.0 ! ! D27 D(3,8,15,14) -172.2296 -DE/DX = 0.0 ! ! D28 D(4,8,15,10) -177.846 -DE/DX = 0.0 ! ! D29 D(4,8,15,13) 59.2606 -DE/DX = 0.0 ! ! D30 D(4,8,15,14) -56.4845 -DE/DX = 0.0 ! ! D31 D(9,10,15,8) -91.2349 -DE/DX = 0.0 ! ! D32 D(9,10,15,13) 18.0489 -DE/DX = 0.0 ! ! D33 D(9,10,15,14) 164.4914 -DE/DX = 0.0 ! ! D34 D(16,10,15,8) 68.4585 -DE/DX = 0.0 ! ! D35 D(16,10,15,13) 177.7423 -DE/DX = 0.0 ! ! D36 D(16,10,15,14) -35.8152 -DE/DX = 0.0 ! ! D37 D(9,10,16,7) 91.2378 -DE/DX = 0.0 ! ! D38 D(9,10,16,11) -164.4859 -DE/DX = 0.0 ! ! D39 D(9,10,16,12) -18.0504 -DE/DX = 0.0 ! ! D40 D(15,10,16,7) -68.4553 -DE/DX = 0.0 ! ! D41 D(15,10,16,11) 35.821 -DE/DX = 0.0 ! ! D42 D(15,10,16,12) -177.7435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|KWL11|16-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|H,1.3180687378,1.7762351322,0.000063755|C,0.30 78707262,1.4061269357,0.0000180752|H,-1.2993921095,0.8512025131,1.2786 806415|H,0.2269405608,1.2960913578,2.1258295114|H,0.2270758501,1.29612 89439,-2.12579621|H,-1.2993339881,0.8512942284,-1.2787844818|C,-0.2355 875592,0.9825023485,-1.2063620591|C,-0.2356564629,0.9825010494,1.20635 07611|H,-1.3180687378,-1.7762351322,0.0000637576|C,-0.3078707262,-1.40 61269357,0.0000180772|H,1.2993339881,-0.8512942302,-1.2787844806|H,-0. 2270758501,-1.2961289469,-2.1257962081|H,-0.2269405608,-1.2960913547,2 .1258295133|H,1.2993921095,-0.8512025113,1.2786806427|C,0.2356564629,- 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Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 04:11:51 2014.