Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7392. 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 07-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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 C -1.44511 0.00023 0.30831 H -1.80477 0.00011 1.32242 C -1.08386 -1.20824 -0.25321 H -1.36774 -2.12933 0.2207 H -0.90668 -1.27463 -1.30914 C -1.08365 1.20834 -0.25305 H -1.3664 2.12968 0.22105 H -0.90582 1.27505 -1.30887 C 1.44515 -0.00007 -0.30825 H 1.80509 -0.00026 -1.32226 C 1.08362 -1.20847 0.25318 H 1.36736 -2.12964 -0.22066 H 0.90568 -1.27501 1.30896 C 1.08391 1.20816 0.25302 H 1.36706 2.12941 -0.221 H 0.90591 1.2749 1.3088 Add virtual bond connecting atoms C11 and C3 Dist= 4.21D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.21D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3806 estimate D2E/DX2 ! ! R3 R(1,6) 1.3803 estimate D2E/DX2 ! ! R4 R(3,4) 1.074 estimate D2E/DX2 ! ! R5 R(3,5) 1.0728 estimate D2E/DX2 ! ! R6 R(3,11) 2.2259 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.074 estimate D2E/DX2 ! ! R8 R(6,8) 1.0728 estimate D2E/DX2 ! ! R9 R(6,14) 2.2259 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3806 estimate D2E/DX2 ! ! R12 R(9,14) 1.3803 estimate D2E/DX2 ! ! R13 R(11,12) 1.074 estimate D2E/DX2 ! ! R14 R(11,13) 1.0727 estimate D2E/DX2 ! ! R15 R(14,15) 1.074 estimate D2E/DX2 ! ! R16 R(14,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0784 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0934 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.1521 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.1342 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8489 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.3437 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.144 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.0273 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.6175 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.1552 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.8738 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.3502 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.134 estimate D2E/DX2 ! ! A14 A(7,6,14) 98.9788 estimate D2E/DX2 ! ! A15 A(8,6,14) 93.5744 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0767 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0925 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.1574 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.3454 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.031 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.5764 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.1388 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.8642 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.1391 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.3506 estimate D2E/DX2 ! ! A26 A(6,14,15) 98.9929 estimate D2E/DX2 ! ! A27 A(6,14,16) 93.5644 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.1554 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.8719 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1336 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 13.9414 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 168.0386 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.2815 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.8973 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.0055 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.6744 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -13.8904 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -168.0751 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.2855 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -178.8441 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 26.9711 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.6683 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9919 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.7705 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.0667 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.764 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.4574 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.7054 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.0602 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.7185 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.8813 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9875 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.7738 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -66.0772 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.7693 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.4445 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7046 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -66.0812 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.705 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.8541 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.2995 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 13.9306 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 168.0642 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.6682 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.8982 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -26.9682 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.304 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -13.8892 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -168.0686 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.6614 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.8545 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 26.966 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 6 0 -1.445111 0.000225 0.308309 2 1 0 -1.804770 0.000114 1.322420 3 6 0 -1.083862 -1.208239 -0.253206 4 1 0 -1.367740 -2.129327 0.220702 5 1 0 -0.906684 -1.274632 -1.309140 6 6 0 -1.083654 1.208345 -0.253049 7 1 0 -1.366397 2.129681 0.221049 8 1 0 -0.905823 1.275053 -1.308865 9 6 0 1.445148 -0.000067 -0.308249 10 1 0 1.805095 -0.000263 -1.322258 11 6 0 1.083623 -1.208470 0.253176 12 1 0 1.367357 -2.129636 -0.220662 13 1 0 0.905677 -1.275013 1.308959 14 6 0 1.083909 1.208158 0.253018 15 1 0 1.367059 2.129414 -0.220997 16 1 0 0.905907 1.274899 1.308799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.380647 2.112445 0.000000 4 H 2.132758 2.437067 1.074048 0.000000 5 H 2.128686 3.058863 1.072752 1.812041 0.000000 6 C 1.380336 2.112329 2.416584 3.383076 2.704038 7 H 2.132696 2.437262 3.383262 4.259009 3.760607 8 H 2.128677 3.058960 2.704229 3.760684 2.549685 9 C 2.955290 3.636075 2.803320 3.567335 2.856118 10 H 3.636287 4.474980 3.308799 4.120743 2.996320 11 C 2.803298 3.308591 2.225852 2.618819 2.531113 12 H 3.567365 4.120598 2.618875 2.770480 2.662157 13 H 2.855475 2.995438 2.530432 2.661312 3.184195 14 C 2.803231 3.308694 3.285494 4.141309 3.545003 15 H 3.566779 4.120261 4.141013 5.080463 4.235740 16 H 2.855356 2.995501 3.544717 4.235821 4.079118 6 7 8 9 10 6 C 0.000000 7 H 1.074046 0.000000 8 H 1.072764 1.811949 0.000000 9 C 2.803238 3.566618 2.855560 0.000000 10 H 3.308898 4.120294 2.995945 1.076000 0.000000 11 C 3.285475 4.140880 3.544821 1.380629 2.112410 12 H 4.141331 5.080384 4.235970 2.132789 2.437080 13 H 3.544625 4.235305 4.078893 2.128821 3.058961 14 C 2.225856 2.618058 2.530413 1.380334 2.112317 15 H 2.618280 2.768969 2.660711 2.132698 2.437247 16 H 2.530247 2.660304 3.183478 2.128654 3.058928 11 12 13 14 15 11 C 0.000000 12 H 1.074045 0.000000 13 H 1.072740 1.811980 0.000000 14 C 2.416628 3.383133 2.704240 0.000000 15 H 3.383289 4.259050 3.760819 1.074047 0.000000 16 H 2.704265 3.760725 2.549912 1.072760 1.811942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445111 -0.000225 -0.308309 2 1 0 -1.804770 -0.000114 -1.322420 3 6 0 -1.083862 1.208239 0.253206 4 1 0 -1.367740 2.129327 -0.220702 5 1 0 -0.906684 1.274632 1.309140 6 6 0 -1.083654 -1.208345 0.253049 7 1 0 -1.366397 -2.129681 -0.221049 8 1 0 -0.905823 -1.275053 1.308865 9 6 0 1.445148 0.000067 0.308249 10 1 0 1.805095 0.000263 1.322258 11 6 0 1.083623 1.208470 -0.253176 12 1 0 1.367357 2.129636 0.220662 13 1 0 0.905677 1.275013 -1.308959 14 6 0 1.083909 -1.208158 -0.253018 15 1 0 1.367059 -2.129414 0.220997 16 1 0 0.905907 -1.274899 -1.308799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577437 3.6125821 2.3093809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1399671720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=4724521. 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) = -231.614022067 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17054 -11.16989 -11.16960 -11.16936 -11.15333 Alpha occ. eigenvalues -- -11.15331 -1.08826 -1.04037 -0.93830 -0.88041 Alpha occ. eigenvalues -- -0.75742 -0.74718 -0.65297 -0.63765 -0.60298 Alpha occ. eigenvalues -- -0.57970 -0.52971 -0.51356 -0.50382 -0.49533 Alpha occ. eigenvalues -- -0.47912 -0.30558 -0.29600 Alpha virt. eigenvalues -- 0.15199 0.17202 0.28200 0.28797 0.31372 Alpha virt. eigenvalues -- 0.31725 0.32701 0.32966 0.37673 0.38202 Alpha virt. eigenvalues -- 0.38736 0.38776 0.41728 0.53998 0.54047 Alpha virt. eigenvalues -- 0.58346 0.58779 0.87375 0.88103 0.88497 Alpha virt. eigenvalues -- 0.93160 0.98335 0.99920 1.05918 1.07094 Alpha virt. eigenvalues -- 1.07226 1.08173 1.11307 1.13393 1.17940 Alpha virt. eigenvalues -- 1.23955 1.30107 1.30428 1.31620 1.33974 Alpha virt. eigenvalues -- 1.34789 1.38075 1.40354 1.40946 1.43278 Alpha virt. eigenvalues -- 1.46200 1.51378 1.60682 1.64380 1.65972 Alpha virt. eigenvalues -- 1.75646 1.85328 1.96829 2.22450 2.25821 Alpha virt. eigenvalues -- 2.64608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269314 0.405649 0.441288 -0.046299 -0.051862 0.441563 2 H 0.405649 0.463609 -0.040715 -0.002109 0.002185 -0.040719 3 C 0.441288 -0.040715 5.296557 0.389934 0.397093 -0.105173 4 H -0.046299 -0.002109 0.389934 0.470812 -0.023548 0.003025 5 H -0.051862 0.002185 0.397093 -0.023548 0.469168 0.000594 6 C 0.441563 -0.040719 -0.105173 0.003025 0.000594 5.296725 7 H -0.046294 -0.002109 0.003023 -0.000057 -0.000013 0.389945 8 H -0.051838 0.002184 0.000589 -0.000013 0.001809 0.397123 9 C -0.036642 0.000026 -0.033976 0.000457 -0.003431 -0.033986 10 H 0.000026 0.000003 0.000123 -0.000006 0.000249 0.000124 11 C -0.033987 0.000124 0.096498 -0.006098 -0.010816 -0.016504 12 H 0.000457 -0.000006 -0.006089 -0.000029 -0.000211 0.000115 13 H -0.003437 0.000250 -0.010839 -0.000211 0.000476 0.000302 14 C -0.033995 0.000123 -0.016505 0.000115 0.000301 0.096048 15 H 0.000458 -0.000006 0.000115 0.000000 -0.000005 -0.006086 16 H -0.003442 0.000250 0.000301 -0.000005 0.000003 -0.010834 7 8 9 10 11 12 1 C -0.046294 -0.051838 -0.036642 0.000026 -0.033987 0.000457 2 H -0.002109 0.002184 0.000026 0.000003 0.000124 -0.000006 3 C 0.003023 0.000589 -0.033976 0.000123 0.096498 -0.006089 4 H -0.000057 -0.000013 0.000457 -0.000006 -0.006098 -0.000029 5 H -0.000013 0.001809 -0.003431 0.000249 -0.010816 -0.000211 6 C 0.389945 0.397123 -0.033986 0.000124 -0.016504 0.000115 7 H 0.470769 -0.023555 0.000458 -0.000006 0.000115 0.000000 8 H -0.023555 0.469107 -0.003440 0.000249 0.000301 -0.000005 9 C 0.000458 -0.003440 5.269248 0.405649 0.441311 -0.046294 10 H -0.000006 0.000249 0.405649 0.463592 -0.040716 -0.002108 11 C 0.000115 0.000301 0.441311 -0.040716 5.296496 0.389936 12 H 0.000000 -0.000005 -0.046294 -0.002108 0.389936 0.470790 13 H -0.000005 0.000003 -0.051839 0.002184 0.397096 -0.023552 14 C -0.006094 -0.010828 0.441547 -0.040716 -0.105144 0.003023 15 H -0.000030 -0.000213 -0.046294 -0.002109 0.003022 -0.000057 16 H -0.000213 0.000477 -0.051844 0.002184 0.000590 -0.000013 13 14 15 16 1 C -0.003437 -0.033995 0.000458 -0.003442 2 H 0.000250 0.000123 -0.000006 0.000250 3 C -0.010839 -0.016505 0.000115 0.000301 4 H -0.000211 0.000115 0.000000 -0.000005 5 H 0.000476 0.000301 -0.000005 0.000003 6 C 0.000302 0.096048 -0.006086 -0.010834 7 H -0.000005 -0.006094 -0.000030 -0.000213 8 H 0.000003 -0.010828 -0.000213 0.000477 9 C -0.051839 0.441547 -0.046294 -0.051844 10 H 0.002184 -0.040716 -0.002109 0.002184 11 C 0.397096 -0.105144 0.003022 0.000590 12 H -0.023552 0.003023 -0.000057 -0.000013 13 H 0.469144 0.000598 -0.000013 0.001807 14 C 0.000598 5.296729 0.389949 0.397129 15 H -0.000013 0.389949 0.470764 -0.023557 16 H 0.001807 0.397129 -0.023557 0.469112 Mulliken charges: 1 1 C -0.250959 2 H 0.211263 3 C -0.412224 4 H 0.214034 5 H 0.218007 6 C -0.412261 7 H 0.214068 8 H 0.218049 9 C -0.250950 10 H 0.211279 11 C -0.412224 12 H 0.214044 13 H 0.218036 14 C -0.412279 15 H 0.214062 16 H 0.218055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039697 3 C 0.019817 6 C 0.019857 9 C -0.039671 11 C 0.019855 14 C 0.019838 Electronic spatial extent (au): = 598.5202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9138 YY= -35.6205 ZZ= -36.5751 XY= -0.0014 XZ= 1.8935 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2107 YY= 3.0827 ZZ= 2.1280 XY= -0.0014 XZ= 1.8935 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0030 YYY= -0.0089 ZZZ= 0.0005 XYY= 0.0008 XXY= 0.0120 XXZ= 0.0037 XZZ= -0.0023 YZZ= -0.0011 YYZ= -0.0011 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.7363 YYYY= -307.7367 ZZZZ= -87.1535 XXXY= -0.0097 XXXZ= 13.6517 YYYX= -0.0029 YYYZ= 0.0001 ZZZX= 2.5877 ZZZY= 0.0001 XXYY= -117.1763 XXZZ= -79.5718 YYZZ= -68.7544 XXYZ= 0.0019 YYXZ= 4.1487 ZZXY= -0.0016 N-N= 2.271399671720D+02 E-N=-9.925417440087D+02 KE= 2.311024792587D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026551 -0.000114159 -0.000003759 2 1 0.000011084 0.000012859 0.000008164 3 6 0.012174687 0.000079620 0.002876416 4 1 0.000018683 -0.000010117 -0.000007898 5 1 0.000027069 -0.000024251 -0.000009182 6 6 0.012138406 0.000074853 0.002797607 7 1 -0.000027466 -0.000006327 -0.000000069 8 1 -0.000005733 -0.000009820 -0.000001156 9 6 -0.000000320 -0.000111919 0.000004118 10 1 -0.000010256 0.000010561 -0.000007803 11 6 -0.012242768 0.000057584 -0.002890457 12 1 -0.000011555 -0.000004989 -0.000000445 13 1 0.000018818 -0.000002185 0.000022006 14 6 -0.012145042 0.000062788 -0.002786039 15 1 0.000017222 -0.000007538 -0.000005304 16 1 0.000010620 -0.000006959 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.012242768 RMS 0.003609071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012577379 RMS 0.001885454 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071916 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444480 0.000195 0.308395 2 1 0 -1.804184 0.000037 1.322491 3 6 0 -1.082664 -1.208202 -0.252921 4 1 0 -1.366262 -2.129331 0.221075 5 1 0 -0.905438 -1.274613 -1.308846 6 6 0 -1.083541 1.208383 -0.253129 7 1 0 -1.366606 2.129678 0.220857 8 1 0 -0.905665 1.275072 -1.308939 9 6 0 1.444517 -0.000097 -0.308336 10 1 0 1.804509 -0.000340 -1.322328 11 6 0 1.082425 -1.208432 0.252891 12 1 0 1.365879 -2.129640 -0.221034 13 1 0 0.904431 -1.274993 1.308665 14 6 0 1.083797 1.208196 0.253098 15 1 0 1.367269 2.129410 -0.220805 16 1 0 0.905748 1.274919 1.308873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.380656 2.112428 0.000000 4 H 2.132751 2.437027 1.074048 0.000000 5 H 2.128655 3.058825 1.072752 1.812059 0.000000 6 C 1.380327 2.112345 2.416585 3.383066 2.703983 7 H 2.132703 2.437302 3.383272 4.259009 3.760567 8 H 2.128709 3.058998 2.704284 3.760725 2.549685 9 C 2.954093 3.635059 2.801648 3.565725 2.854418 10 H 3.635271 4.474118 3.307315 4.119282 2.994623 11 C 2.801627 3.307107 2.223389 2.616321 2.528834 12 H 3.565755 4.119137 2.616377 2.767680 2.659565 13 H 2.853774 2.993742 2.528153 2.658720 3.182293 14 C 2.802590 3.308124 3.284598 4.140398 3.544159 15 H 3.566447 4.119964 4.140394 5.079796 4.235140 16 H 2.854725 2.994870 3.543850 4.234885 4.078353 6 7 8 9 10 6 C 0.000000 7 H 1.074046 0.000000 8 H 1.072764 1.811931 0.000000 9 C 2.802597 3.566287 2.854929 0.000000 10 H 3.308328 4.119997 2.995313 1.076000 0.000000 11 C 3.284579 4.140261 3.543954 1.380638 2.112394 12 H 4.140420 5.079717 4.235034 2.132782 2.437040 13 H 3.543781 4.234704 4.078128 2.128789 3.058922 14 C 2.225673 2.618138 2.530294 1.380325 2.112333 15 H 2.618360 2.769321 2.660857 2.132705 2.437287 16 H 2.530128 2.660449 3.183419 2.128685 3.058966 11 12 13 14 15 11 C 0.000000 12 H 1.074045 0.000000 13 H 1.072740 1.811997 0.000000 14 C 2.416629 3.383122 2.704185 0.000000 15 H 3.383300 4.259050 3.760779 1.074047 0.000000 16 H 2.704320 3.760765 2.549912 1.072760 1.811924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444480 -0.000187 -0.308395 2 1 0 -1.804184 -0.000029 -1.322491 3 6 0 -1.082665 1.208211 0.252921 4 1 0 -1.366264 2.129340 -0.221075 5 1 0 -0.905440 1.274622 1.308846 6 6 0 -1.083540 -1.208374 0.253129 7 1 0 -1.366605 -2.129669 -0.220857 8 1 0 -0.905664 -1.275063 1.308939 9 6 0 1.444517 0.000108 0.308336 10 1 0 1.804509 0.000351 1.322328 11 6 0 1.082424 1.208443 -0.252891 12 1 0 1.365877 2.129651 0.221034 13 1 0 0.904430 1.275003 -1.308665 14 6 0 1.083798 -1.208185 -0.253098 15 1 0 1.367271 -2.129399 0.220805 16 1 0 0.905750 -1.274908 -1.308873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578068 3.6159443 2.3107383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1788681659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4724521. 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) = -231.614084786 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100528 0.000159493 -0.000009991 2 1 0.000013770 0.000020680 0.000009814 3 6 0.012363407 -0.000045960 0.002816619 4 1 -0.000022049 -0.000011466 -0.000026613 5 1 -0.000052728 -0.000035776 -0.000026660 6 6 0.011945847 -0.000064182 0.002840126 7 1 -0.000011859 -0.000006240 0.000011914 8 1 0.000008526 -0.000013868 0.000004646 9 6 0.000126785 0.000161709 0.000010361 10 1 -0.000012949 0.000018373 -0.000009454 11 6 -0.012431579 -0.000067974 -0.002830776 12 1 0.000029155 -0.000006352 0.000018276 13 1 0.000098720 -0.000013727 0.000039561 14 6 -0.011952505 -0.000076264 -0.002828524 15 1 0.000001628 -0.000007447 -0.000017292 16 1 -0.000003641 -0.000010998 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.012431579 RMS 0.003608708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012509752 RMS 0.001868920 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071923 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444480 0.000256 0.308395 2 1 0 -1.804184 0.000191 1.322491 3 6 0 -1.083750 -1.208277 -0.253286 4 1 0 -1.367950 -2.129323 0.220510 5 1 0 -0.906526 -1.274652 -1.309213 6 6 0 -1.082456 1.208307 -0.252764 7 1 0 -1.364918 2.129685 0.221421 8 1 0 -0.904577 1.275033 -1.308571 9 6 0 1.444517 -0.000037 -0.308336 10 1 0 1.804509 -0.000186 -1.322328 11 6 0 1.083510 -1.208508 0.253256 12 1 0 1.367567 -2.129632 -0.220469 13 1 0 0.905519 -1.275032 1.309033 14 6 0 1.082711 1.208120 0.252733 15 1 0 1.365581 2.129418 -0.221369 16 1 0 0.904661 1.274880 1.308505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.380639 2.112461 0.000000 4 H 2.132765 2.437108 1.074048 0.000000 5 H 2.128718 3.058902 1.072752 1.812024 0.000000 6 C 1.380344 2.112312 2.416585 3.383086 2.704093 7 H 2.132689 2.437222 3.383252 4.259009 3.760648 8 H 2.128646 3.058921 2.704174 3.760644 2.549685 9 C 2.954092 3.635059 2.802678 3.567003 2.855486 10 H 3.635270 4.474118 3.308228 4.120445 2.995688 11 C 2.802657 3.308020 2.225669 2.618899 2.530994 12 H 3.567033 4.120300 2.618955 2.770832 2.662302 13 H 2.854843 2.994806 2.530313 2.661457 3.184135 14 C 2.801559 3.307210 3.284598 4.140689 3.544136 15 H 3.565168 4.118801 4.140102 5.079795 4.234804 16 H 2.853655 2.993805 3.543873 4.235220 4.078352 6 7 8 9 10 6 C 0.000000 7 H 1.074046 0.000000 8 H 1.072764 1.811966 0.000000 9 C 2.801566 3.565008 2.853860 0.000000 10 H 3.307414 4.118833 2.994248 1.076000 0.000000 11 C 3.284579 4.139970 3.543976 1.380621 2.112426 12 H 4.140712 5.079717 4.235368 2.132796 2.437120 13 H 3.543759 4.234369 4.078128 2.128852 3.058999 14 C 2.223393 2.615560 2.528134 1.380342 2.112301 15 H 2.615782 2.766169 2.658119 2.132691 2.437208 16 H 2.527969 2.657712 3.181577 2.128622 3.058889 11 12 13 14 15 11 C 0.000000 12 H 1.074045 0.000000 13 H 1.072740 1.811962 0.000000 14 C 2.416629 3.383143 2.704295 0.000000 15 H 3.383279 4.259051 3.760860 1.074047 0.000000 16 H 2.704210 3.760684 2.549912 1.072760 1.811960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444480 -0.000266 -0.308395 2 1 0 -1.804184 -0.000202 -1.322491 3 6 0 -1.083750 1.208267 0.253286 4 1 0 -1.367951 2.129313 -0.220510 5 1 0 -0.906527 1.274641 1.309213 6 6 0 -1.082455 -1.208318 0.252764 7 1 0 -1.364917 -2.129695 -0.221421 8 1 0 -0.904576 -1.275043 1.308571 9 6 0 1.444517 0.000028 0.308336 10 1 0 1.804509 0.000177 1.322328 11 6 0 1.083510 1.208499 -0.253256 12 1 0 1.367565 2.129623 0.220469 13 1 0 0.905518 1.275023 -1.309033 14 6 0 1.082712 -1.208130 -0.252733 15 1 0 1.365582 -2.129427 0.221369 16 1 0 0.904661 -1.274889 -1.308505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578068 3.6159446 2.3107385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1788748435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4724521. 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) = -231.614084071 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100796 -0.000387624 -0.000010086 2 1 0.000013787 0.000005042 0.000009809 3 6 0.011982372 0.000218694 0.002918954 4 1 0.000034268 -0.000010210 0.000004113 5 1 0.000041313 -0.000020198 -0.000003393 6 6 0.012326730 0.000200210 0.002737781 7 1 -0.000068243 -0.000004947 -0.000018772 8 1 -0.000085615 0.000001742 -0.000018667 9 6 0.000126949 -0.000385398 0.000010436 10 1 -0.000012948 0.000002753 -0.000009442 11 6 -0.012050424 0.000196589 -0.002932947 12 1 -0.000027134 -0.000005077 -0.000012456 13 1 0.000004576 0.000001857 0.000016205 14 6 -0.012333329 0.000188158 -0.002726261 15 1 0.000057958 -0.000006172 0.000013398 16 1 0.000090536 0.000004581 0.000021329 ------------------------------------------------------------------- Cartesian Forces: Max 0.012333329 RMS 0.003609643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012422735 RMS 0.001869267 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 --- -0.04904 0.00786 0.01499 0.01772 0.02385 Eigenvalues --- 0.02418 0.03577 0.04695 0.06016 0.06097 Eigenvalues --- 0.06123 0.06355 0.06693 0.07106 0.07331 Eigenvalues --- 0.07941 0.07995 0.08002 0.08237 0.08299 Eigenvalues --- 0.08926 0.09355 0.11130 0.13852 0.15227 Eigenvalues --- 0.15516 0.16903 0.22052 0.36482 0.36482 Eigenvalues --- 0.36723 0.36723 0.36724 0.36724 0.36883 Eigenvalues --- 0.36884 0.36885 0.36886 0.44707 0.48248 Eigenvalues --- 0.49014 0.49028 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62374 -0.61220 0.11363 0.11362 -0.11190 A12 R2 R11 R3 R12 1 -0.11186 0.08852 0.08851 -0.08802 -0.08802 RFO step: Lambda0=9.759507134D-08 Lambda=-8.48619159D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.03342218 RMS(Int)= 0.00126023 Iteration 2 RMS(Cart)= 0.00169563 RMS(Int)= 0.00016349 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00016 0.00016 2.03350 R2 2.60904 -0.00005 0.00000 0.00153 0.00153 2.61057 R3 2.60846 0.00005 0.00000 0.00310 0.00310 2.61155 R4 2.02966 0.00000 0.00000 0.00055 0.00055 2.03021 R5 2.02721 0.00002 0.00000 0.00013 0.00013 2.02734 R6 4.20625 -0.01258 0.00000 -0.21008 -0.21007 3.99618 R7 2.02965 0.00000 0.00000 0.00057 0.00057 2.03022 R8 2.02723 0.00000 0.00000 0.00015 0.00015 2.02738 R9 4.20626 -0.01243 0.00000 -0.20573 -0.20574 4.00052 R10 2.03334 0.00000 0.00000 0.00016 0.00016 2.03350 R11 2.60901 -0.00005 0.00000 0.00153 0.00153 2.61054 R12 2.60845 0.00006 0.00000 0.00311 0.00310 2.61156 R13 2.02965 0.00000 0.00000 0.00056 0.00056 2.03021 R14 2.02718 0.00002 0.00000 0.00013 0.00013 2.02732 R15 2.02965 0.00000 0.00000 0.00057 0.00057 2.03022 R16 2.02722 0.00000 0.00000 0.00015 0.00015 2.02738 A1 2.06086 0.00001 0.00000 0.00280 0.00274 2.06360 A2 2.06112 -0.00002 0.00000 0.00286 0.00280 2.06392 A3 2.13196 0.00001 0.00000 -0.01390 -0.01439 2.11756 A4 2.09674 0.00001 0.00000 -0.00685 -0.00706 2.08968 A5 2.09176 0.00001 0.00000 -0.00484 -0.00533 2.08643 A6 1.73387 0.00002 0.00000 0.01817 0.01837 1.75224 A7 2.00964 -0.00001 0.00000 -0.00569 -0.00592 2.00372 A8 1.72835 -0.00002 0.00000 0.00713 0.00708 1.73543 A9 1.63393 -0.00002 0.00000 0.01449 0.01449 1.64843 A10 2.09710 0.00000 0.00000 -0.00670 -0.00692 2.09018 A11 2.09219 -0.00001 0.00000 -0.00561 -0.00611 2.08608 A12 1.73399 -0.00003 0.00000 0.01743 0.01761 1.75160 A13 2.00947 0.00000 0.00000 -0.00586 -0.00614 2.00333 A14 1.72751 0.00002 0.00000 0.00820 0.00815 1.73566 A15 1.63318 0.00002 0.00000 0.01614 0.01616 1.64934 A16 2.06083 0.00001 0.00000 0.00281 0.00275 2.06358 A17 2.06110 -0.00001 0.00000 0.00289 0.00282 2.06393 A18 2.13205 0.00000 0.00000 -0.01393 -0.01443 2.11762 A19 1.73390 0.00001 0.00000 0.01817 0.01837 1.75227 A20 1.72842 -0.00002 0.00000 0.00714 0.00708 1.73550 A21 1.63322 0.00002 0.00000 0.01477 0.01478 1.64799 A22 2.09682 0.00000 0.00000 -0.00688 -0.00709 2.08973 A23 2.09202 -0.00001 0.00000 -0.00496 -0.00545 2.08657 A24 2.00956 0.00000 0.00000 -0.00564 -0.00588 2.00368 A25 1.73400 -0.00003 0.00000 0.01743 0.01761 1.75161 A26 1.72775 0.00001 0.00000 0.00812 0.00807 1.73582 A27 1.63301 0.00003 0.00000 0.01620 0.01622 1.64922 A28 2.09711 0.00000 0.00000 -0.00672 -0.00694 2.09017 A29 2.09216 -0.00001 0.00000 -0.00559 -0.00609 2.08607 A30 2.00946 0.00000 0.00000 -0.00585 -0.00613 2.00333 D1 0.24332 -0.00001 0.00000 0.02471 0.02465 0.26797 D2 2.93283 0.00001 0.00000 -0.02035 -0.02031 2.91252 D3 -1.61062 0.00001 0.00000 0.00659 0.00661 -1.60401 D4 3.12235 -0.00001 0.00000 -0.01099 -0.01098 3.11137 D5 -0.47134 0.00002 0.00000 -0.05605 -0.05593 -0.52727 D6 1.26841 0.00001 0.00000 -0.02911 -0.02902 1.23939 D7 -0.24243 -0.00001 0.00000 -0.02471 -0.02465 -0.26708 D8 -2.93346 0.00000 0.00000 0.02253 0.02248 -2.91099 D9 1.61069 0.00000 0.00000 -0.00573 -0.00574 1.60495 D10 -3.12142 -0.00002 0.00000 0.01100 0.01099 -3.11043 D11 0.47073 -0.00001 0.00000 0.05825 0.05812 0.52885 D12 -1.26830 -0.00001 0.00000 0.02999 0.02990 -1.23840 D13 -0.95979 0.00000 0.00000 -0.00435 -0.00424 -0.96403 D14 -3.10268 0.00000 0.00000 -0.00457 -0.00454 -3.10723 D15 1.15308 0.00000 0.00000 -0.00294 -0.00282 1.15026 D16 -3.10257 -0.00001 0.00000 -0.00460 -0.00457 -3.10714 D17 1.03773 -0.00001 0.00000 -0.00482 -0.00487 1.03285 D18 -0.98970 -0.00001 0.00000 -0.00319 -0.00315 -0.99284 D19 1.15297 0.00001 0.00000 -0.00286 -0.00274 1.15023 D20 -0.98992 0.00001 0.00000 -0.00308 -0.00304 -0.99297 D21 -3.01735 0.00001 0.00000 -0.00145 -0.00132 -3.01866 D22 0.95971 0.00000 0.00000 0.00268 0.00257 0.96228 D23 3.10274 -0.00001 0.00000 0.00314 0.00310 3.10584 D24 -1.15326 0.00000 0.00000 0.00169 0.00158 -1.15168 D25 3.10266 -0.00001 0.00000 0.00317 0.00314 3.10579 D26 -1.03750 -0.00001 0.00000 0.00364 0.00367 -1.03383 D27 0.98968 0.00000 0.00000 0.00219 0.00215 0.99183 D28 -1.15334 0.00000 0.00000 0.00172 0.00161 -1.15173 D29 0.98969 0.00000 0.00000 0.00218 0.00214 0.99183 D30 3.01687 0.00001 0.00000 0.00073 0.00062 3.01749 D31 -1.61093 0.00001 0.00000 0.00667 0.00668 -1.60425 D32 0.24314 0.00000 0.00000 0.02478 0.02472 0.26786 D33 2.93327 -0.00001 0.00000 -0.02059 -0.02054 2.91273 D34 1.26830 0.00001 0.00000 -0.02908 -0.02898 1.23931 D35 3.12236 0.00000 0.00000 -0.01096 -0.01094 3.11142 D36 -0.47068 -0.00001 0.00000 -0.05633 -0.05621 -0.52689 D37 1.61101 -0.00001 0.00000 -0.00581 -0.00581 1.60519 D38 -0.24241 -0.00001 0.00000 -0.02469 -0.02462 -0.26703 D39 -2.93335 0.00000 0.00000 0.02252 0.02247 -2.91088 D40 -1.26818 -0.00002 0.00000 0.02995 0.02987 -1.23831 D41 -3.12160 -0.00001 0.00000 0.01107 0.01106 -3.11054 D42 0.47065 0.00000 0.00000 0.05828 0.05815 0.52879 Item Value Threshold Converged? Maximum Force 0.012577 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.103157 0.001800 NO RMS Displacement 0.035039 0.001200 NO Predicted change in Energy=-4.069980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416252 -0.000225 0.313547 2 1 0 -1.780910 -0.000800 1.325959 3 6 0 -1.029325 -1.204215 -0.242436 4 1 0 -1.320795 -2.125776 0.226585 5 1 0 -0.865555 -1.269886 -1.300646 6 6 0 -1.030310 1.204832 -0.242099 7 1 0 -1.321651 2.126177 0.227440 8 1 0 -0.868103 1.271140 -1.300535 9 6 0 1.416254 -0.000540 -0.313512 10 1 0 1.781134 -0.001201 -1.325843 11 6 0 1.029035 -1.204451 0.242392 12 1 0 1.320360 -2.126085 -0.226571 13 1 0 0.864796 -1.270182 1.300517 14 6 0 1.030561 1.204618 0.242091 15 1 0 1.322256 2.125883 -0.227385 16 1 0 0.868241 1.270953 1.300505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076083 0.000000 3 C 1.381456 2.114935 0.000000 4 H 2.129470 2.436360 1.074341 0.000000 5 H 2.126247 3.057370 1.072820 1.808929 0.000000 6 C 1.381975 2.115598 2.409047 3.375944 2.696646 7 H 2.130247 2.437559 3.376056 4.251953 3.751842 8 H 2.126521 3.057698 2.696840 3.751808 2.541028 9 C 2.901085 3.593011 2.726672 3.507102 2.791474 10 H 3.593171 4.440745 3.243407 4.067654 2.935159 11 C 2.726656 3.243252 2.114687 2.524042 2.444324 12 H 3.507143 4.067563 2.524106 2.679748 2.581654 13 H 2.791071 2.934576 2.443920 2.581119 3.124126 14 C 2.728305 3.245331 3.206302 4.076841 3.478285 15 H 3.508899 4.070049 4.076728 5.026770 4.179672 16 H 2.794439 2.938708 3.479637 4.181261 4.028387 6 7 8 9 10 6 C 0.000000 7 H 1.074348 0.000000 8 H 1.072844 1.808729 0.000000 9 C 2.728314 3.508800 2.794579 0.000000 10 H 3.245494 4.070099 2.939039 1.076082 0.000000 11 C 3.206287 4.076645 3.479699 1.381437 2.114905 12 H 4.076874 5.026737 4.181376 2.129483 2.436359 13 H 3.478042 4.179389 4.028240 2.126307 3.057409 14 C 2.116985 2.526339 2.447252 1.381977 2.115603 15 H 2.526483 2.682743 2.584552 2.130242 2.437554 16 H 2.447140 2.584280 3.127347 2.126514 3.057688 11 12 13 14 15 11 C 0.000000 12 H 1.074340 0.000000 13 H 1.072811 1.808897 0.000000 14 C 2.409069 3.375976 2.696734 0.000000 15 H 3.376062 4.251969 3.751934 1.074348 0.000000 16 H 2.696865 3.751832 2.541136 1.072842 1.808724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420582 0.000259 -0.293262 2 1 0 -1.799682 0.000832 -1.300355 3 6 0 -1.025717 1.204246 0.257118 4 1 0 -1.323846 2.125809 -0.207695 5 1 0 -0.846829 1.269924 1.312878 6 6 0 -1.026757 -1.204801 0.256819 7 1 0 -1.324803 -2.126144 -0.208496 8 1 0 -0.849432 -1.271102 1.312827 9 6 0 1.420603 0.000521 0.293223 10 1 0 1.799923 0.001184 1.300233 11 6 0 1.025498 1.204434 -0.257097 12 1 0 1.323519 2.126067 0.207642 13 1 0 0.846144 1.270158 -1.312766 14 6 0 1.026978 -1.204635 -0.256795 15 1 0 1.325338 -2.125902 0.208470 16 1 0 0.849536 -1.270976 -1.312779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894728 3.8505592 2.4080207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0240358237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000003 -0.006382 0.000008 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4724521. 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) = -231.617959834 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003201732 0.000547137 0.000578622 2 1 0.000143391 0.000035761 -0.000091073 3 6 0.008126673 -0.001686750 0.001320792 4 1 -0.000479049 -0.000420035 -0.000275563 5 1 -0.001093143 -0.000285112 -0.000442373 6 6 0.007945928 0.001180575 0.001592064 7 1 -0.000480386 0.000371118 -0.000212095 8 1 -0.000928150 0.000259583 -0.000404389 9 6 0.003219765 0.000553814 -0.000579747 10 1 -0.000144604 0.000036544 0.000090460 11 6 -0.008168575 -0.001703253 -0.001325331 12 1 0.000480821 -0.000417397 0.000270373 13 1 0.001121908 -0.000275068 0.000451898 14 6 -0.007948419 0.001171138 -0.001588299 15 1 0.000473103 0.000371560 0.000208649 16 1 0.000932468 0.000260385 0.000406012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008168575 RMS 0.002521133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005203209 RMS 0.000972410 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 --- -0.04890 0.00813 0.01432 0.01823 0.02395 Eigenvalues --- 0.02439 0.03573 0.04638 0.06029 0.06138 Eigenvalues --- 0.06258 0.06287 0.06840 0.07210 0.07264 Eigenvalues --- 0.07869 0.08001 0.08006 0.08368 0.08368 Eigenvalues --- 0.09047 0.09332 0.11274 0.14082 0.15039 Eigenvalues --- 0.15368 0.16915 0.22063 0.36482 0.36482 Eigenvalues --- 0.36723 0.36723 0.36724 0.36727 0.36883 Eigenvalues --- 0.36885 0.36885 0.36887 0.44562 0.48101 Eigenvalues --- 0.49014 0.49141 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62368 -0.61354 0.11333 0.11332 -0.11143 A12 R2 R11 R3 R12 1 -0.11139 0.08866 0.08866 -0.08806 -0.08806 RFO step: Lambda0=3.394734972D-09 Lambda=-2.71662916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02761186 RMS(Int)= 0.00056149 Iteration 2 RMS(Cart)= 0.00040986 RMS(Int)= 0.00039349 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00039349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00013 0.00000 -0.00062 -0.00062 2.03288 R2 2.61057 0.00267 0.00000 0.01241 0.01241 2.62298 R3 2.61155 0.00204 0.00000 0.01169 0.01170 2.62325 R4 2.03021 0.00037 0.00000 0.00258 0.00258 2.03279 R5 2.02734 0.00029 0.00000 0.00166 0.00166 2.02900 R6 3.99618 -0.00504 0.00000 -0.19510 -0.19510 3.80108 R7 2.03022 0.00036 0.00000 0.00252 0.00252 2.03275 R8 2.02738 0.00027 0.00000 0.00168 0.00168 2.02906 R9 4.00052 -0.00520 0.00000 -0.19616 -0.19616 3.80436 R10 2.03350 -0.00013 0.00000 -0.00062 -0.00062 2.03288 R11 2.61054 0.00268 0.00000 0.01245 0.01244 2.62298 R12 2.61156 0.00204 0.00000 0.01169 0.01169 2.62325 R13 2.03021 0.00037 0.00000 0.00258 0.00258 2.03279 R14 2.02732 0.00029 0.00000 0.00168 0.00168 2.02900 R15 2.03022 0.00036 0.00000 0.00252 0.00252 2.03275 R16 2.02738 0.00028 0.00000 0.00169 0.00169 2.02906 A1 2.06360 -0.00005 0.00000 -0.00044 -0.00058 2.06302 A2 2.06392 -0.00012 0.00000 -0.00123 -0.00135 2.06257 A3 2.11756 0.00010 0.00000 -0.01207 -0.01312 2.10445 A4 2.08968 0.00007 0.00000 -0.00752 -0.00810 2.08158 A5 2.08643 -0.00024 0.00000 -0.01063 -0.01184 2.07459 A6 1.75224 0.00002 0.00000 0.02459 0.02482 1.77706 A7 2.00372 -0.00026 0.00000 -0.01454 -0.01532 1.98840 A8 1.73543 0.00024 0.00000 0.01448 0.01440 1.74983 A9 1.64843 0.00064 0.00000 0.02910 0.02920 1.67762 A10 2.09018 -0.00001 0.00000 -0.00833 -0.00892 2.08126 A11 2.08608 -0.00018 0.00000 -0.01039 -0.01159 2.07449 A12 1.75160 0.00014 0.00000 0.02470 0.02493 1.77653 A13 2.00333 -0.00021 0.00000 -0.01392 -0.01470 1.98863 A14 1.73566 0.00023 0.00000 0.01472 0.01467 1.75033 A15 1.64934 0.00046 0.00000 0.02862 0.02870 1.67805 A16 2.06358 -0.00005 0.00000 -0.00041 -0.00055 2.06303 A17 2.06393 -0.00012 0.00000 -0.00123 -0.00136 2.06257 A18 2.11762 0.00009 0.00000 -0.01212 -0.01316 2.10446 A19 1.75227 0.00002 0.00000 0.02457 0.02479 1.77706 A20 1.73550 0.00024 0.00000 0.01444 0.01437 1.74987 A21 1.64799 0.00066 0.00000 0.02952 0.02962 1.67761 A22 2.08973 0.00007 0.00000 -0.00757 -0.00816 2.08157 A23 2.08657 -0.00025 0.00000 -0.01076 -0.01199 2.07458 A24 2.00368 -0.00026 0.00000 -0.01450 -0.01529 1.98839 A25 1.75161 0.00014 0.00000 0.02469 0.02492 1.77653 A26 1.73582 0.00022 0.00000 0.01458 0.01453 1.75035 A27 1.64922 0.00047 0.00000 0.02872 0.02881 1.67803 A28 2.09017 -0.00001 0.00000 -0.00833 -0.00892 2.08125 A29 2.08607 -0.00018 0.00000 -0.01038 -0.01158 2.07449 A30 2.00333 -0.00021 0.00000 -0.01391 -0.01470 1.98863 D1 0.26797 0.00048 0.00000 0.04011 0.03991 0.30789 D2 2.91252 -0.00054 0.00000 -0.03722 -0.03698 2.87553 D3 -1.60401 0.00015 0.00000 0.00927 0.00923 -1.59478 D4 3.11137 0.00016 0.00000 -0.01243 -0.01250 3.09887 D5 -0.52727 -0.00087 0.00000 -0.08975 -0.08940 -0.61667 D6 1.23939 -0.00017 0.00000 -0.04327 -0.04318 1.19621 D7 -0.26708 -0.00046 0.00000 -0.04046 -0.04024 -0.30732 D8 -2.91099 0.00049 0.00000 0.03650 0.03629 -2.87470 D9 1.60495 -0.00010 0.00000 -0.00954 -0.00949 1.59546 D10 -3.11043 -0.00015 0.00000 0.01196 0.01203 -3.09840 D11 0.52885 0.00080 0.00000 0.08892 0.08856 0.61741 D12 -1.23840 0.00021 0.00000 0.04288 0.04278 -1.19562 D13 -0.96403 0.00020 0.00000 0.00474 0.00490 -0.95913 D14 -3.10723 0.00004 0.00000 0.00033 0.00039 -3.10683 D15 1.15026 0.00012 0.00000 0.00623 0.00645 1.15672 D16 -3.10714 0.00003 0.00000 0.00026 0.00032 -3.10682 D17 1.03285 -0.00013 0.00000 -0.00414 -0.00419 1.02866 D18 -0.99284 -0.00005 0.00000 0.00176 0.00187 -0.99097 D19 1.15023 0.00012 0.00000 0.00628 0.00650 1.15672 D20 -0.99297 -0.00004 0.00000 0.00188 0.00199 -0.99098 D21 -3.01866 0.00004 0.00000 0.00778 0.00805 -3.01062 D22 0.96228 -0.00012 0.00000 -0.00378 -0.00395 0.95833 D23 3.10584 -0.00001 0.00000 -0.00011 -0.00017 3.10567 D24 -1.15168 -0.00008 0.00000 -0.00552 -0.00573 -1.15742 D25 3.10579 -0.00001 0.00000 -0.00007 -0.00012 3.10567 D26 -1.03383 0.00010 0.00000 0.00360 0.00366 -1.03017 D27 0.99183 0.00003 0.00000 -0.00180 -0.00191 0.98992 D28 -1.15173 -0.00008 0.00000 -0.00549 -0.00570 -1.15742 D29 0.99183 0.00003 0.00000 -0.00181 -0.00191 0.98992 D30 3.01749 -0.00005 0.00000 -0.00722 -0.00748 3.01001 D31 -1.60425 0.00016 0.00000 0.00944 0.00941 -1.59484 D32 0.26786 0.00049 0.00000 0.04021 0.04001 0.30787 D33 2.91273 -0.00056 0.00000 -0.03749 -0.03725 2.87548 D34 1.23931 -0.00017 0.00000 -0.04321 -0.04312 1.19619 D35 3.11142 0.00016 0.00000 -0.01245 -0.01252 3.09891 D36 -0.52689 -0.00089 0.00000 -0.09014 -0.08978 -0.61667 D37 1.60519 -0.00011 0.00000 -0.00971 -0.00966 1.59553 D38 -0.26703 -0.00046 0.00000 -0.04046 -0.04025 -0.30728 D39 -2.91088 0.00048 0.00000 0.03645 0.03623 -2.87465 D40 -1.23831 0.00021 0.00000 0.04281 0.04272 -1.19560 D41 -3.11054 -0.00015 0.00000 0.01207 0.01213 -3.09841 D42 0.52879 0.00080 0.00000 0.08897 0.08861 0.61741 Item Value Threshold Converged? Maximum Force 0.005203 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.095992 0.001800 NO RMS Displacement 0.027577 0.001200 NO Predicted change in Energy=-1.538324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399641 0.000011 0.313200 2 1 0 -1.768440 0.000100 1.323763 3 6 0 -0.978911 -1.205378 -0.231434 4 1 0 -1.285273 -2.126908 0.231246 5 1 0 -0.845202 -1.275249 -1.294483 6 6 0 -0.979513 1.205816 -0.231344 7 1 0 -1.286171 2.126919 0.231931 8 1 0 -0.846529 1.275992 -1.294498 9 6 0 1.399601 -0.000334 -0.313195 10 1 0 1.768463 -0.000312 -1.323735 11 6 0 0.978561 -1.205632 0.231403 12 1 0 1.284726 -2.127225 -0.231279 13 1 0 0.844821 -1.275490 1.294448 14 6 0 0.979773 1.205569 0.231362 15 1 0 1.286683 2.126600 -0.231892 16 1 0 0.846788 1.275761 1.294514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075756 0.000000 3 C 1.388022 2.120182 0.000000 4 H 2.131568 2.439509 1.075708 0.000000 5 H 2.125638 3.055175 1.073700 1.801897 0.000000 6 C 1.388164 2.120027 2.411194 3.378539 2.702589 7 H 2.131482 2.438861 3.378361 4.253827 3.754882 8 H 2.125736 3.055014 2.702745 3.755012 2.551241 9 C 2.868472 3.565967 2.667610 3.468038 2.761789 10 H 3.566012 4.418023 3.192706 4.033073 2.908189 11 C 2.667604 3.192656 2.011446 2.444114 2.378925 12 H 3.468057 4.033049 2.444147 2.611288 2.528410 13 H 2.761768 2.908113 2.378914 2.528362 3.091721 14 C 2.668647 3.193614 3.140588 4.029372 3.437033 15 H 3.469271 4.034333 4.029267 4.992172 4.152903 16 H 2.763504 2.909911 3.437695 4.153839 4.009162 6 7 8 9 10 6 C 0.000000 7 H 1.075683 0.000000 8 H 1.073735 1.802040 0.000000 9 C 2.668648 3.469257 2.763524 0.000000 10 H 3.193655 4.034352 2.909981 1.075755 0.000000 11 C 3.140583 4.029256 3.437700 1.388022 2.120187 12 H 4.029384 4.992175 4.153862 2.131566 2.439512 13 H 3.437021 4.152886 4.009160 2.125634 3.055171 14 C 2.013181 2.446096 2.380879 1.388164 2.120025 15 H 2.446116 2.614328 2.530466 2.131480 2.438849 16 H 2.380863 2.530428 3.093591 2.125735 3.055008 11 12 13 14 15 11 C 0.000000 12 H 1.075707 0.000000 13 H 1.073700 1.801891 0.000000 14 C 2.411201 3.378543 2.702595 0.000000 15 H 3.378364 4.253825 3.754886 1.075683 0.000000 16 H 2.702754 3.755016 2.551252 1.073734 1.802040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407465 0.000152 -0.275819 2 1 0 -1.803043 0.000094 -1.276203 3 6 0 -0.972248 1.205500 0.257403 4 1 0 -1.290720 2.127059 -0.196967 5 1 0 -0.810270 1.275367 1.316513 6 6 0 -0.973119 -1.205694 0.257360 7 1 0 -1.292107 -2.126768 -0.197572 8 1 0 -0.811879 -1.275874 1.316597 9 6 0 1.407465 0.000192 0.275812 10 1 0 1.803106 0.000140 1.276171 11 6 0 0.972205 1.205531 -0.257396 12 1 0 1.290684 2.127096 0.196957 13 1 0 0.810213 1.275394 -1.316504 14 6 0 0.973151 -1.205669 -0.257356 15 1 0 1.292186 -2.126729 0.197573 16 1 0 0.811894 -1.275857 -1.316589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953431 4.0652433 2.4838437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1829435325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 -0.005996 0.000041 Ang= 0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4724635. 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) = -231.619246878 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002473563 0.000308885 0.000883905 2 1 0.000068039 -0.000030500 0.000153678 3 6 0.000786487 -0.000448009 -0.000682201 4 1 -0.000708752 0.000093666 -0.000049332 5 1 -0.000799685 -0.000264064 -0.000483028 6 6 0.000542596 0.000123941 -0.000566863 7 1 -0.000647711 -0.000060095 -0.000045351 8 1 -0.000677693 0.000276519 -0.000429796 9 6 0.002477027 0.000309010 -0.000883799 10 1 -0.000070048 -0.000031266 -0.000154901 11 6 -0.000784391 -0.000445393 0.000684045 12 1 0.000707020 0.000092878 0.000047635 13 1 0.000798946 -0.000264109 0.000483415 14 6 -0.000543041 0.000122197 0.000566479 15 1 0.000646802 -0.000060352 0.000045514 16 1 0.000677968 0.000276693 0.000430600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477027 RMS 0.000693640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074350 RMS 0.000473314 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 --- -0.04855 0.00835 0.01430 0.01954 0.02411 Eigenvalues --- 0.02488 0.03563 0.04539 0.06026 0.06163 Eigenvalues --- 0.06219 0.06386 0.07055 0.07081 0.07281 Eigenvalues --- 0.07751 0.08010 0.08019 0.08447 0.08487 Eigenvalues --- 0.09233 0.09526 0.11496 0.14459 0.14774 Eigenvalues --- 0.15131 0.16976 0.22075 0.36482 0.36483 Eigenvalues --- 0.36723 0.36723 0.36724 0.36727 0.36883 Eigenvalues --- 0.36885 0.36886 0.36892 0.44470 0.47991 Eigenvalues --- 0.49014 0.49163 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62346 -0.61675 0.11285 0.11285 -0.11040 A12 R2 R11 R3 R12 1 -0.11036 0.08886 0.08886 -0.08811 -0.08811 RFO step: Lambda0=1.469295553D-07 Lambda=-1.68629180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691985 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00012 0.00000 0.00032 0.00032 2.03321 R2 2.62298 0.00113 0.00000 0.00175 0.00175 2.62473 R3 2.62325 0.00083 0.00000 0.00152 0.00152 2.62477 R4 2.03279 0.00010 0.00000 0.00019 0.00019 2.03298 R5 2.02900 0.00040 0.00000 0.00102 0.00102 2.03002 R6 3.80108 0.00207 0.00000 0.02082 0.02082 3.82190 R7 2.03275 0.00011 0.00000 0.00023 0.00023 2.03298 R8 2.02906 0.00036 0.00000 0.00094 0.00094 2.03000 R9 3.80436 0.00201 0.00000 0.01735 0.01735 3.82171 R10 2.03288 0.00012 0.00000 0.00032 0.00032 2.03321 R11 2.62298 0.00113 0.00000 0.00175 0.00175 2.62473 R12 2.62325 0.00083 0.00000 0.00152 0.00152 2.62477 R13 2.03279 0.00010 0.00000 0.00019 0.00019 2.03299 R14 2.02900 0.00040 0.00000 0.00102 0.00102 2.03002 R15 2.03275 0.00011 0.00000 0.00023 0.00023 2.03298 R16 2.02906 0.00036 0.00000 0.00094 0.00094 2.03000 A1 2.06302 0.00014 0.00000 -0.00017 -0.00018 2.06285 A2 2.06257 0.00020 0.00000 0.00019 0.00019 2.06276 A3 2.10445 -0.00041 0.00000 -0.00177 -0.00178 2.10267 A4 2.08158 -0.00043 0.00000 -0.00435 -0.00437 2.07721 A5 2.07459 0.00001 0.00000 0.00008 0.00006 2.07465 A6 1.77706 0.00012 0.00000 0.00165 0.00166 1.77871 A7 1.98840 -0.00009 0.00000 -0.00201 -0.00204 1.98636 A8 1.74983 0.00039 0.00000 0.00446 0.00446 1.75429 A9 1.67762 0.00044 0.00000 0.00559 0.00558 1.68320 A10 2.08126 -0.00042 0.00000 -0.00414 -0.00415 2.07711 A11 2.07449 0.00005 0.00000 0.00031 0.00029 2.07478 A12 1.77653 0.00018 0.00000 0.00225 0.00225 1.77878 A13 1.98863 -0.00009 0.00000 -0.00211 -0.00214 1.98649 A14 1.75033 0.00035 0.00000 0.00380 0.00380 1.75413 A15 1.67805 0.00032 0.00000 0.00496 0.00496 1.68301 A16 2.06303 0.00014 0.00000 -0.00018 -0.00019 2.06285 A17 2.06257 0.00020 0.00000 0.00019 0.00019 2.06276 A18 2.10446 -0.00041 0.00000 -0.00178 -0.00178 2.10267 A19 1.77706 0.00012 0.00000 0.00165 0.00166 1.77872 A20 1.74987 0.00039 0.00000 0.00443 0.00444 1.75431 A21 1.67761 0.00044 0.00000 0.00559 0.00559 1.68320 A22 2.08157 -0.00042 0.00000 -0.00436 -0.00437 2.07720 A23 2.07458 0.00001 0.00000 0.00009 0.00006 2.07464 A24 1.98839 -0.00009 0.00000 -0.00200 -0.00203 1.98636 A25 1.77653 0.00018 0.00000 0.00225 0.00226 1.77878 A26 1.75035 0.00035 0.00000 0.00378 0.00379 1.75414 A27 1.67803 0.00032 0.00000 0.00497 0.00497 1.68300 A28 2.08125 -0.00042 0.00000 -0.00414 -0.00415 2.07710 A29 2.07449 0.00005 0.00000 0.00032 0.00029 2.07479 A30 1.98863 -0.00009 0.00000 -0.00212 -0.00214 1.98649 D1 0.30789 0.00050 0.00000 0.00695 0.00694 0.31483 D2 2.87553 -0.00048 0.00000 -0.00550 -0.00550 2.87003 D3 -1.59478 0.00011 0.00000 0.00222 0.00222 -1.59255 D4 3.09887 0.00030 0.00000 0.00142 0.00141 3.10029 D5 -0.61667 -0.00068 0.00000 -0.01103 -0.01103 -0.62769 D6 1.19621 -0.00009 0.00000 -0.00331 -0.00330 1.19291 D7 -0.30732 -0.00046 0.00000 -0.00726 -0.00725 -0.31458 D8 -2.87470 0.00042 0.00000 0.00458 0.00458 -2.87012 D9 1.59546 -0.00009 0.00000 -0.00285 -0.00285 1.59261 D10 -3.09840 -0.00025 0.00000 -0.00166 -0.00165 -3.10005 D11 0.61741 0.00063 0.00000 0.01018 0.01018 0.62759 D12 -1.19562 0.00012 0.00000 0.00275 0.00275 -1.19287 D13 -0.95913 -0.00033 0.00000 -0.00004 -0.00004 -0.95917 D14 -3.10683 -0.00005 0.00000 0.00245 0.00246 -3.10438 D15 1.15672 -0.00015 0.00000 0.00220 0.00220 1.15891 D16 -3.10682 -0.00005 0.00000 0.00244 0.00244 -3.10437 D17 1.02866 0.00022 0.00000 0.00494 0.00494 1.03361 D18 -0.99097 0.00012 0.00000 0.00468 0.00468 -0.98629 D19 1.15672 -0.00015 0.00000 0.00219 0.00219 1.15891 D20 -0.99098 0.00012 0.00000 0.00469 0.00469 -0.98629 D21 -3.01062 0.00003 0.00000 0.00443 0.00443 -3.00619 D22 0.95833 0.00034 0.00000 0.00071 0.00071 0.95904 D23 3.10567 0.00008 0.00000 -0.00158 -0.00158 3.10410 D24 -1.15742 0.00014 0.00000 -0.00173 -0.00173 -1.15915 D25 3.10567 0.00008 0.00000 -0.00157 -0.00157 3.10410 D26 -1.03017 -0.00018 0.00000 -0.00386 -0.00386 -1.03403 D27 0.98992 -0.00012 0.00000 -0.00401 -0.00401 0.98591 D28 -1.15742 0.00014 0.00000 -0.00172 -0.00172 -1.15914 D29 0.98992 -0.00012 0.00000 -0.00401 -0.00401 0.98591 D30 3.01001 -0.00006 0.00000 -0.00416 -0.00416 3.00585 D31 -1.59484 0.00011 0.00000 0.00226 0.00226 -1.59258 D32 0.30787 0.00049 0.00000 0.00696 0.00695 0.31482 D33 2.87548 -0.00048 0.00000 -0.00547 -0.00547 2.87001 D34 1.19619 -0.00008 0.00000 -0.00331 -0.00330 1.19289 D35 3.09891 0.00030 0.00000 0.00139 0.00139 3.10029 D36 -0.61667 -0.00068 0.00000 -0.01104 -0.01103 -0.62770 D37 1.59553 -0.00010 0.00000 -0.00289 -0.00290 1.59264 D38 -0.30728 -0.00046 0.00000 -0.00729 -0.00728 -0.31456 D39 -2.87465 0.00042 0.00000 0.00455 0.00455 -2.87010 D40 -1.19560 0.00012 0.00000 0.00275 0.00274 -1.19285 D41 -3.09841 -0.00025 0.00000 -0.00165 -0.00164 -3.10005 D42 0.61741 0.00063 0.00000 0.01019 0.01019 0.62759 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.021140 0.001800 NO RMS Displacement 0.006921 0.001200 NO Predicted change in Energy=-8.432782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407450 0.000159 0.311481 2 1 0 -1.775176 0.000215 1.322617 3 6 0 -0.984250 -1.205605 -0.232777 4 1 0 -1.295696 -2.125180 0.230632 5 1 0 -0.856376 -1.277824 -1.296931 6 6 0 -0.983911 1.205868 -0.232681 7 1 0 -1.294978 2.125426 0.231007 8 1 0 -0.855880 1.278252 -1.296794 9 6 0 1.407418 -0.000188 -0.311474 10 1 0 1.775172 -0.000204 -1.322600 11 6 0 0.983907 -1.205857 0.232751 12 1 0 1.295139 -2.125497 -0.230674 13 1 0 0.856008 -1.278068 1.296903 14 6 0 0.984175 1.205618 0.232703 15 1 0 1.295481 2.125104 -0.230970 16 1 0 0.856150 1.278021 1.296816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075927 0.000000 3 C 1.388950 2.121041 0.000000 4 H 2.129810 2.437137 1.075809 0.000000 5 H 2.126949 3.056077 1.074240 1.801239 0.000000 6 C 1.388967 2.121002 2.411472 3.377536 2.705110 7 H 2.129762 2.436950 3.377487 4.250606 3.756206 8 H 2.127040 3.056108 2.705209 3.756304 2.556076 9 C 2.882977 3.577591 2.679421 3.480847 2.779972 10 H 3.577612 4.427431 3.202361 4.044538 2.925409 11 C 2.679415 3.202336 2.022464 2.457998 2.394108 12 H 3.480852 4.044527 2.458011 2.631583 2.546463 13 H 2.779958 2.925372 2.394101 2.546442 3.108092 14 C 2.679404 3.202331 3.147279 4.036339 3.448898 15 H 3.480730 4.044468 4.036186 4.999219 4.164935 16 H 2.779875 2.925292 3.448931 4.165210 4.024005 6 7 8 9 10 6 C 0.000000 7 H 1.075805 0.000000 8 H 1.074230 1.801302 0.000000 9 C 2.679409 3.480727 2.779889 0.000000 10 H 3.202354 4.044480 2.925330 1.075927 0.000000 11 C 3.147277 4.036182 3.448931 1.388949 2.121042 12 H 4.036343 4.999220 4.165214 2.129807 2.437131 13 H 3.448893 4.164931 4.024003 2.126948 3.056076 14 C 2.022361 2.457760 2.393834 1.388968 2.121002 15 H 2.457769 2.631330 2.545878 2.129759 2.436943 16 H 2.393824 2.545858 3.107710 2.127043 3.056109 11 12 13 14 15 11 C 0.000000 12 H 1.075810 0.000000 13 H 1.074240 1.801239 0.000000 14 C 2.411475 3.377536 2.705115 0.000000 15 H 3.377486 4.250601 3.756210 1.075805 0.000000 16 H 2.705218 3.756311 2.556089 1.074230 1.801302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414572 0.000014 -0.277259 2 1 0 -1.806709 -0.000007 -1.279181 3 6 0 -0.978151 1.205732 0.256560 4 1 0 -1.300632 2.125340 -0.199172 5 1 0 -0.824502 1.277946 1.317300 6 6 0 -0.978108 -1.205741 0.256487 7 1 0 -1.300439 -2.125266 -0.199510 8 1 0 -0.824320 -1.278130 1.317184 9 6 0 1.414575 0.000024 0.277254 10 1 0 1.806741 0.000006 1.279164 11 6 0 0.978138 1.205739 -0.256557 12 1 0 1.300628 2.125347 0.199172 13 1 0 0.824481 1.277956 -1.317296 14 6 0 0.978114 -1.205736 -0.256484 15 1 0 1.300461 -2.125254 0.199515 16 1 0 0.824314 -1.278134 -1.317179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937360 4.0255677 2.4691200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7073865106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000844 0.000005 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4724635. 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) = -231.619318076 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496120 0.000013604 0.000396554 2 1 0.000034397 -0.000004664 -0.000033361 3 6 0.000101009 -0.000281507 -0.000201419 4 1 -0.000076173 -0.000118610 0.000039208 5 1 0.000133299 0.000009046 0.000001959 6 6 0.000114383 0.000266766 -0.000180803 7 1 -0.000086811 0.000126293 0.000022154 8 1 0.000108515 -0.000011072 -0.000004330 9 6 -0.000495992 0.000014393 -0.000396555 10 1 -0.000035230 -0.000004632 0.000033068 11 6 -0.000099724 -0.000281429 0.000202166 12 1 0.000075278 -0.000118810 -0.000039202 13 1 -0.000133402 0.000009002 -0.000002187 14 6 -0.000114066 0.000266226 0.000180417 15 1 0.000086527 0.000126623 -0.000021948 16 1 -0.000108132 -0.000011230 0.000004280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496120 RMS 0.000174124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418340 RMS 0.000121210 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 --- -0.04850 0.00826 0.01232 0.01976 0.02413 Eigenvalues --- 0.02461 0.03568 0.04533 0.06038 0.06157 Eigenvalues --- 0.06234 0.06391 0.07045 0.07117 0.07340 Eigenvalues --- 0.07731 0.08001 0.08009 0.08418 0.08494 Eigenvalues --- 0.09255 0.10573 0.11526 0.14743 0.15091 Eigenvalues --- 0.15103 0.16977 0.22076 0.36482 0.36486 Eigenvalues --- 0.36723 0.36723 0.36724 0.36733 0.36883 Eigenvalues --- 0.36885 0.36885 0.36889 0.44517 0.48005 Eigenvalues --- 0.49013 0.49016 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62541 -0.61522 0.11313 0.11313 -0.10997 A12 R3 R12 R2 R11 1 -0.10993 -0.08871 -0.08870 0.08828 0.08827 RFO step: Lambda0=2.404813154D-11 Lambda=-8.57198549D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128323 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00004 0.00000 -0.00010 -0.00010 2.03311 R2 2.62473 0.00033 0.00000 0.00072 0.00072 2.62546 R3 2.62477 0.00032 0.00000 0.00067 0.00067 2.62544 R4 2.03298 0.00014 0.00000 0.00036 0.00036 2.03335 R5 2.03002 0.00001 0.00000 0.00005 0.00005 2.03007 R6 3.82190 -0.00042 0.00000 -0.00402 -0.00402 3.81788 R7 2.03298 0.00014 0.00000 0.00037 0.00037 2.03335 R8 2.03000 0.00002 0.00000 0.00006 0.00006 2.03006 R9 3.82171 -0.00039 0.00000 -0.00373 -0.00373 3.81798 R10 2.03321 -0.00004 0.00000 -0.00010 -0.00010 2.03311 R11 2.62473 0.00033 0.00000 0.00072 0.00072 2.62546 R12 2.62477 0.00032 0.00000 0.00067 0.00067 2.62544 R13 2.03299 0.00014 0.00000 0.00036 0.00036 2.03335 R14 2.03002 0.00001 0.00000 0.00005 0.00005 2.03007 R15 2.03298 0.00014 0.00000 0.00037 0.00037 2.03335 R16 2.03000 0.00002 0.00000 0.00006 0.00006 2.03006 A1 2.06285 -0.00006 0.00000 -0.00032 -0.00031 2.06253 A2 2.06276 -0.00005 0.00000 -0.00026 -0.00026 2.06250 A3 2.10267 0.00016 0.00000 0.00102 0.00102 2.10369 A4 2.07721 0.00006 0.00000 -0.00020 -0.00020 2.07701 A5 2.07465 -0.00001 0.00000 0.00039 0.00039 2.07504 A6 1.77871 -0.00010 0.00000 -0.00098 -0.00098 1.77773 A7 1.98636 0.00000 0.00000 -0.00005 -0.00005 1.98631 A8 1.75429 0.00002 0.00000 0.00068 0.00068 1.75498 A9 1.68320 0.00001 0.00000 0.00011 0.00011 1.68331 A10 2.07711 0.00007 0.00000 -0.00008 -0.00008 2.07703 A11 2.07478 -0.00002 0.00000 0.00027 0.00027 2.07505 A12 1.77878 -0.00011 0.00000 -0.00109 -0.00109 1.77769 A13 1.98649 -0.00001 0.00000 -0.00014 -0.00014 1.98635 A14 1.75413 0.00003 0.00000 0.00079 0.00079 1.75492 A15 1.68301 0.00002 0.00000 0.00027 0.00027 1.68327 A16 2.06285 -0.00006 0.00000 -0.00032 -0.00032 2.06253 A17 2.06276 -0.00005 0.00000 -0.00026 -0.00026 2.06250 A18 2.10267 0.00016 0.00000 0.00102 0.00102 2.10369 A19 1.77872 -0.00011 0.00000 -0.00099 -0.00099 1.77773 A20 1.75431 0.00001 0.00000 0.00067 0.00067 1.75498 A21 1.68320 0.00001 0.00000 0.00011 0.00011 1.68331 A22 2.07720 0.00006 0.00000 -0.00019 -0.00019 2.07701 A23 2.07464 -0.00001 0.00000 0.00039 0.00039 2.07504 A24 1.98636 0.00000 0.00000 -0.00005 -0.00005 1.98631 A25 1.77878 -0.00011 0.00000 -0.00109 -0.00109 1.77769 A26 1.75414 0.00003 0.00000 0.00079 0.00079 1.75493 A27 1.68300 0.00002 0.00000 0.00027 0.00027 1.68327 A28 2.07710 0.00007 0.00000 -0.00007 -0.00007 2.07703 A29 2.07479 -0.00002 0.00000 0.00027 0.00027 2.07505 A30 1.98649 -0.00001 0.00000 -0.00014 -0.00014 1.98635 D1 0.31483 -0.00003 0.00000 0.00029 0.00029 0.31511 D2 2.87003 0.00005 0.00000 0.00053 0.00053 2.87056 D3 -1.59255 -0.00001 0.00000 0.00019 0.00019 -1.59236 D4 3.10029 0.00011 0.00000 0.00162 0.00162 3.10191 D5 -0.62769 0.00020 0.00000 0.00187 0.00187 -0.62583 D6 1.19291 0.00014 0.00000 0.00153 0.00153 1.19443 D7 -0.31458 0.00002 0.00000 -0.00049 -0.00049 -0.31507 D8 -2.87012 -0.00004 0.00000 -0.00054 -0.00054 -2.87067 D9 1.59261 0.00001 0.00000 -0.00028 -0.00028 1.59233 D10 -3.10005 -0.00012 0.00000 -0.00182 -0.00182 -3.10187 D11 0.62759 -0.00018 0.00000 -0.00187 -0.00187 0.62572 D12 -1.19287 -0.00013 0.00000 -0.00160 -0.00160 -1.19447 D13 -0.95917 0.00009 0.00000 0.00041 0.00041 -0.95877 D14 -3.10438 0.00005 0.00000 0.00072 0.00072 -3.10366 D15 1.15891 0.00005 0.00000 0.00060 0.00060 1.15951 D16 -3.10437 0.00005 0.00000 0.00072 0.00072 -3.10366 D17 1.03361 0.00001 0.00000 0.00103 0.00103 1.03464 D18 -0.98629 0.00001 0.00000 0.00091 0.00091 -0.98538 D19 1.15891 0.00005 0.00000 0.00060 0.00060 1.15951 D20 -0.98629 0.00001 0.00000 0.00091 0.00091 -0.98538 D21 -3.00619 0.00001 0.00000 0.00079 0.00079 -3.00540 D22 0.95904 -0.00009 0.00000 -0.00015 -0.00015 0.95889 D23 3.10410 -0.00005 0.00000 -0.00033 -0.00033 3.10377 D24 -1.15915 -0.00005 0.00000 -0.00024 -0.00024 -1.15938 D25 3.10410 -0.00005 0.00000 -0.00033 -0.00033 3.10377 D26 -1.03403 0.00000 0.00000 -0.00051 -0.00051 -1.03454 D27 0.98591 0.00000 0.00000 -0.00041 -0.00041 0.98550 D28 -1.15914 -0.00005 0.00000 -0.00024 -0.00024 -1.15938 D29 0.98591 0.00000 0.00000 -0.00041 -0.00041 0.98550 D30 3.00585 -0.00001 0.00000 -0.00032 -0.00032 3.00554 D31 -1.59258 -0.00001 0.00000 0.00020 0.00020 -1.59238 D32 0.31482 -0.00003 0.00000 0.00029 0.00029 0.31511 D33 2.87001 0.00006 0.00000 0.00054 0.00054 2.87055 D34 1.19289 0.00014 0.00000 0.00153 0.00153 1.19442 D35 3.10029 0.00011 0.00000 0.00162 0.00162 3.10191 D36 -0.62770 0.00020 0.00000 0.00187 0.00187 -0.62583 D37 1.59264 0.00001 0.00000 -0.00030 -0.00030 1.59234 D38 -0.31456 0.00002 0.00000 -0.00050 -0.00050 -0.31506 D39 -2.87010 -0.00004 0.00000 -0.00055 -0.00055 -2.87066 D40 -1.19285 -0.00013 0.00000 -0.00161 -0.00161 -1.19447 D41 -3.10005 -0.00012 0.00000 -0.00182 -0.00182 -3.10187 D42 0.62759 -0.00018 0.00000 -0.00187 -0.00187 0.62572 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.004778 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-4.287817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405305 0.000201 0.311612 2 1 0 -1.772665 0.000281 1.322824 3 6 0 -0.983135 -1.206272 -0.232851 4 1 0 -1.295584 -2.125626 0.230770 5 1 0 -0.855034 -1.278913 -1.296978 6 6 0 -0.982846 1.206543 -0.232889 7 1 0 -1.295028 2.126000 0.230705 8 1 0 -0.854624 1.279097 -1.297001 9 6 0 1.405273 -0.000144 -0.311608 10 1 0 1.772644 -0.000137 -1.322816 11 6 0 0.982798 -1.206523 0.232828 12 1 0 1.295022 -2.125945 -0.230811 13 1 0 0.854674 -1.279156 1.296953 14 6 0 0.983112 1.206293 0.232912 15 1 0 1.295528 2.125679 -0.230666 16 1 0 0.854904 1.278863 1.297024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389332 2.121144 0.000000 4 H 2.130191 2.437144 1.076002 0.000000 5 H 2.127556 3.056427 1.074269 1.801394 0.000000 6 C 1.389321 2.121114 2.412814 3.378777 2.706679 7 H 2.130194 2.437117 3.378786 4.251626 3.757771 8 H 2.127548 3.056411 2.706656 3.757748 2.558010 9 C 2.878845 3.573606 2.676834 3.479436 2.777623 10 H 3.573614 4.423644 3.199548 4.042939 2.922435 11 C 2.676831 3.199538 2.020334 2.456782 2.392315 12 H 3.479437 4.042935 2.456787 2.631406 2.544978 13 H 2.777617 2.922420 2.392312 2.544969 3.106699 14 C 2.676824 3.199482 3.146988 4.036601 3.448999 15 H 3.479400 4.042828 4.036609 5.000038 4.165715 16 H 2.777509 2.922253 3.448884 4.165579 4.024295 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074261 1.801412 0.000000 9 C 2.676826 3.479399 2.777516 0.000000 10 H 3.199490 4.042833 2.922267 1.075873 0.000000 11 C 3.146988 4.036608 3.448885 1.389333 2.121144 12 H 4.036602 5.000039 4.165579 2.130190 2.437141 13 H 3.448999 4.165716 4.024296 2.127557 3.056427 14 C 2.020386 2.456784 2.392323 1.389321 2.121114 15 H 2.456787 2.631320 2.544981 2.130193 2.437114 16 H 2.392318 2.544972 3.106678 2.127549 3.056411 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074269 1.801394 0.000000 14 C 2.412816 3.378777 2.706684 0.000000 15 H 3.378787 4.251624 3.757775 1.076002 0.000000 16 H 2.706661 3.757752 2.558019 1.074261 1.801411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412435 -0.000012 -0.277425 2 1 0 -1.804221 -0.000055 -1.279426 3 6 0 -0.977028 1.206413 0.256620 4 1 0 -1.300518 2.125802 -0.199295 5 1 0 -0.823138 1.279048 1.317325 6 6 0 -0.977040 -1.206401 0.256682 7 1 0 -1.300493 -2.125824 -0.199191 8 1 0 -0.823048 -1.278962 1.317370 9 6 0 1.412436 -0.000013 0.277422 10 1 0 1.804233 -0.000057 1.279419 11 6 0 0.977028 1.206413 -0.256619 12 1 0 1.300524 2.125800 0.199297 13 1 0 0.823133 1.279052 -1.317323 14 6 0 0.977038 -1.206403 -0.256681 15 1 0 1.300494 -2.125824 0.199193 16 1 0 0.823041 -1.278967 -1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893999 4.0341591 2.4712759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7491887782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt_partD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322219 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000082 0.000010200 0.000051252 2 1 0.000007214 -0.000002373 -0.000004185 3 6 0.000015599 0.000051454 -0.000022636 4 1 -0.000028820 0.000015895 -0.000000254 5 1 0.000015369 0.000035611 0.000015353 6 6 0.000001410 -0.000061811 -0.000016702 7 1 -0.000030471 -0.000016169 -0.000002133 8 1 0.000014270 -0.000032840 0.000011778 9 6 -0.000000232 0.000010172 -0.000051014 10 1 -0.000007488 -0.000002454 0.000004060 11 6 -0.000015091 0.000051708 0.000022542 12 1 0.000028519 0.000015869 0.000000293 13 1 -0.000015289 0.000035751 -0.000015405 14 6 -0.000001229 -0.000061938 0.000016530 15 1 0.000030276 -0.000016127 0.000002209 16 1 -0.000014119 -0.000032949 -0.000011689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061938 RMS 0.000025606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088941 RMS 0.000024952 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 --- -0.04850 0.00818 0.01385 0.01936 0.02412 Eigenvalues --- 0.02456 0.03567 0.04536 0.05247 0.06041 Eigenvalues --- 0.06163 0.06236 0.07049 0.07109 0.07276 Eigenvalues --- 0.07735 0.07994 0.08002 0.08435 0.08488 Eigenvalues --- 0.09251 0.10334 0.11521 0.14752 0.15110 Eigenvalues --- 0.16085 0.16979 0.22075 0.36482 0.36483 Eigenvalues --- 0.36723 0.36723 0.36724 0.36755 0.36883 Eigenvalues --- 0.36885 0.36886 0.36900 0.44503 0.47999 Eigenvalues --- 0.49014 0.49740 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62193 -0.61888 0.11232 0.11232 -0.11090 A12 R2 R11 R3 R12 1 -0.11086 0.08856 0.08855 -0.08849 -0.08849 RFO step: Lambda0=2.415780128D-09 Lambda=-5.03172213D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043964 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62546 -0.00008 0.00000 -0.00021 -0.00021 2.62525 R3 2.62544 -0.00009 0.00000 -0.00019 -0.00019 2.62524 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R6 3.81788 -0.00001 0.00000 0.00005 0.00005 3.81793 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 3.81798 0.00001 0.00000 -0.00019 -0.00019 3.81779 R10 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R11 2.62546 -0.00008 0.00000 -0.00021 -0.00021 2.62525 R12 2.62544 -0.00009 0.00000 -0.00019 -0.00019 2.62524 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.06253 0.00002 0.00000 0.00029 0.00029 2.06282 A2 2.06250 0.00002 0.00000 0.00032 0.00032 2.06282 A3 2.10369 -0.00004 0.00000 -0.00053 -0.00053 2.10316 A4 2.07701 -0.00003 0.00000 -0.00014 -0.00014 2.07687 A5 2.07504 0.00001 0.00000 -0.00010 -0.00010 2.07494 A6 1.77773 0.00001 0.00000 -0.00009 -0.00009 1.77764 A7 1.98631 0.00002 0.00000 0.00022 0.00022 1.98653 A8 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A9 1.68331 -0.00002 0.00000 -0.00017 -0.00017 1.68314 A10 2.07703 -0.00003 0.00000 -0.00012 -0.00012 2.07692 A11 2.07505 0.00001 0.00000 -0.00014 -0.00014 2.07491 A12 1.77769 0.00001 0.00000 -0.00008 -0.00008 1.77761 A13 1.98635 0.00001 0.00000 0.00018 0.00018 1.98653 A14 1.75492 0.00002 0.00000 0.00033 0.00033 1.75525 A15 1.68327 -0.00002 0.00000 -0.00009 -0.00009 1.68318 A16 2.06253 0.00002 0.00000 0.00029 0.00029 2.06282 A17 2.06250 0.00002 0.00000 0.00032 0.00032 2.06282 A18 2.10369 -0.00004 0.00000 -0.00053 -0.00053 2.10316 A19 1.77773 0.00001 0.00000 -0.00009 -0.00009 1.77764 A20 1.75498 0.00002 0.00000 0.00030 0.00030 1.75528 A21 1.68331 -0.00002 0.00000 -0.00017 -0.00017 1.68314 A22 2.07701 -0.00003 0.00000 -0.00014 -0.00014 2.07687 A23 2.07504 0.00001 0.00000 -0.00010 -0.00010 2.07494 A24 1.98631 0.00002 0.00000 0.00022 0.00022 1.98653 A25 1.77769 0.00001 0.00000 -0.00008 -0.00008 1.77761 A26 1.75493 0.00002 0.00000 0.00032 0.00032 1.75525 A27 1.68327 -0.00002 0.00000 -0.00009 -0.00009 1.68318 A28 2.07703 -0.00003 0.00000 -0.00011 -0.00011 2.07692 A29 2.07505 0.00001 0.00000 -0.00014 -0.00014 2.07491 A30 1.98635 0.00001 0.00000 0.00018 0.00018 1.98653 D1 0.31511 0.00001 0.00000 0.00030 0.00030 0.31541 D2 2.87056 0.00000 0.00000 0.00034 0.00034 2.87090 D3 -1.59236 -0.00001 0.00000 0.00005 0.00005 -1.59232 D4 3.10191 0.00002 0.00000 0.00061 0.00061 3.10253 D5 -0.62583 0.00001 0.00000 0.00065 0.00065 -0.62518 D6 1.19443 0.00000 0.00000 0.00036 0.00036 1.19479 D7 -0.31507 -0.00001 0.00000 -0.00044 -0.00044 -0.31551 D8 -2.87067 0.00000 0.00000 -0.00036 -0.00036 -2.87103 D9 1.59233 0.00001 0.00000 -0.00015 -0.00015 1.59218 D10 -3.10187 -0.00002 0.00000 -0.00075 -0.00075 -3.10262 D11 0.62572 0.00000 0.00000 -0.00067 -0.00067 0.62504 D12 -1.19447 0.00001 0.00000 -0.00046 -0.00046 -1.19493 D13 -0.95877 -0.00004 0.00000 -0.00057 -0.00057 -0.95934 D14 -3.10366 -0.00001 0.00000 -0.00050 -0.00050 -3.10415 D15 1.15951 -0.00003 0.00000 -0.00075 -0.00075 1.15877 D16 -3.10366 -0.00001 0.00000 -0.00050 -0.00050 -3.10415 D17 1.03464 0.00001 0.00000 -0.00042 -0.00042 1.03422 D18 -0.98538 -0.00001 0.00000 -0.00067 -0.00067 -0.98605 D19 1.15951 -0.00003 0.00000 -0.00075 -0.00075 1.15877 D20 -0.98538 -0.00001 0.00000 -0.00067 -0.00067 -0.98605 D21 -3.00540 -0.00002 0.00000 -0.00092 -0.00092 -3.00632 D22 0.95889 0.00004 0.00000 0.00074 0.00074 0.95962 D23 3.10377 0.00001 0.00000 0.00070 0.00070 3.10447 D24 -1.15938 0.00003 0.00000 0.00094 0.00094 -1.15845 D25 3.10377 0.00001 0.00000 0.00070 0.00070 3.10447 D26 -1.03454 -0.00001 0.00000 0.00067 0.00067 -1.03387 D27 0.98550 0.00001 0.00000 0.00090 0.00090 0.98640 D28 -1.15938 0.00003 0.00000 0.00094 0.00094 -1.15844 D29 0.98550 0.00001 0.00000 0.00090 0.00090 0.98640 D30 3.00554 0.00002 0.00000 0.00114 0.00114 3.00667 D31 -1.59238 -0.00001 0.00000 0.00006 0.00006 -1.59232 D32 0.31511 0.00001 0.00000 0.00030 0.00030 0.31541 D33 2.87055 0.00000 0.00000 0.00034 0.00034 2.87090 D34 1.19442 0.00000 0.00000 0.00037 0.00037 1.19479 D35 3.10191 0.00002 0.00000 0.00061 0.00061 3.10253 D36 -0.62583 0.00001 0.00000 0.00065 0.00065 -0.62518 D37 1.59234 0.00001 0.00000 -0.00016 -0.00016 1.59218 D38 -0.31506 -0.00001 0.00000 -0.00045 -0.00045 -0.31551 D39 -2.87066 0.00000 0.00000 -0.00037 -0.00037 -2.87103 D40 -1.19447 0.00001 0.00000 -0.00046 -0.00046 -1.19493 D41 -3.10187 -0.00002 0.00000 -0.00075 -0.00075 -3.10262 D42 0.62572 0.00000 0.00000 -0.00067 -0.00067 0.62504 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-2.503672D-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(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1743 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1725 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5325 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.004 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8909 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8566 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.807 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5527 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4466 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0052 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8916 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8541 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8094 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5497 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4444 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1743 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1725 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5326 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8567 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.553 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4464 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0038 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8909 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.807 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8542 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.55 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4441 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0051 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8917 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8093 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0547 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4711 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2358 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7264 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8573 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4359 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.052 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.477 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2338 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7241 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8509 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4383 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9333 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8265 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4351 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8265 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2804 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4581 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4351 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4581 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.1965 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9401 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8327 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.4277 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8327 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2748 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4648 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.4276 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4649 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2045 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2364 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0545 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4706 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4355 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7264 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8575 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2344 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0517 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4766 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4379 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.724 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405305 0.000201 0.311612 2 1 0 -1.772665 0.000281 1.322824 3 6 0 -0.983135 -1.206272 -0.232851 4 1 0 -1.295584 -2.125626 0.230770 5 1 0 -0.855034 -1.278913 -1.296978 6 6 0 -0.982846 1.206543 -0.232889 7 1 0 -1.295028 2.126000 0.230705 8 1 0 -0.854624 1.279097 -1.297001 9 6 0 1.405273 -0.000144 -0.311608 10 1 0 1.772644 -0.000137 -1.322816 11 6 0 0.982798 -1.206523 0.232828 12 1 0 1.295022 -2.125945 -0.230811 13 1 0 0.854674 -1.279156 1.296953 14 6 0 0.983112 1.206293 0.232912 15 1 0 1.295528 2.125679 -0.230666 16 1 0 0.854904 1.278863 1.297024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389332 2.121144 0.000000 4 H 2.130191 2.437144 1.076002 0.000000 5 H 2.127556 3.056427 1.074269 1.801394 0.000000 6 C 1.389321 2.121114 2.412814 3.378777 2.706679 7 H 2.130194 2.437117 3.378786 4.251626 3.757771 8 H 2.127548 3.056411 2.706656 3.757748 2.558010 9 C 2.878845 3.573606 2.676834 3.479436 2.777623 10 H 3.573614 4.423644 3.199548 4.042939 2.922435 11 C 2.676831 3.199538 2.020334 2.456782 2.392315 12 H 3.479437 4.042935 2.456787 2.631406 2.544978 13 H 2.777617 2.922420 2.392312 2.544969 3.106699 14 C 2.676824 3.199482 3.146988 4.036601 3.448999 15 H 3.479400 4.042828 4.036609 5.000038 4.165715 16 H 2.777509 2.922253 3.448884 4.165579 4.024295 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074261 1.801412 0.000000 9 C 2.676826 3.479399 2.777516 0.000000 10 H 3.199490 4.042833 2.922267 1.075873 0.000000 11 C 3.146988 4.036608 3.448885 1.389333 2.121144 12 H 4.036602 5.000039 4.165579 2.130190 2.437141 13 H 3.448999 4.165716 4.024296 2.127557 3.056427 14 C 2.020386 2.456784 2.392323 1.389321 2.121114 15 H 2.456787 2.631320 2.544981 2.130193 2.437114 16 H 2.392318 2.544972 3.106678 2.127549 3.056411 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074269 1.801394 0.000000 14 C 2.412816 3.378777 2.706684 0.000000 15 H 3.378787 4.251624 3.757775 1.076002 0.000000 16 H 2.706661 3.757752 2.558019 1.074261 1.801411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412435 -0.000012 -0.277425 2 1 0 -1.804221 -0.000055 -1.279426 3 6 0 -0.977028 1.206413 0.256620 4 1 0 -1.300518 2.125802 -0.199295 5 1 0 -0.823138 1.279048 1.317325 6 6 0 -0.977040 -1.206401 0.256682 7 1 0 -1.300493 -2.125824 -0.199191 8 1 0 -0.823048 -1.278962 1.317370 9 6 0 1.412436 -0.000013 0.277422 10 1 0 1.804233 -0.000057 1.279419 11 6 0 0.977028 1.206413 -0.256619 12 1 0 1.300524 2.125800 0.199297 13 1 0 0.823133 1.279052 -1.317323 14 6 0 0.977038 -1.206403 -0.256681 15 1 0 1.300494 -2.125824 0.199193 16 1 0 0.823041 -1.278967 -1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893999 4.0341591 2.4712759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03219 -0.95527 -0.87205 Alpha occ. eigenvalues -- -0.76463 -0.74760 -0.65464 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50788 -0.50755 -0.50302 Alpha occ. eigenvalues -- -0.47890 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20677 0.27997 0.28792 0.30964 Alpha virt. eigenvalues -- 0.32792 0.33103 0.34113 0.37750 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38813 0.41872 0.53029 0.53980 Alpha virt. eigenvalues -- 0.57305 0.57363 0.87993 0.88831 0.89380 Alpha virt. eigenvalues -- 0.93611 0.97943 0.98261 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07485 1.09164 1.12135 1.14694 1.20030 Alpha virt. eigenvalues -- 1.26116 1.28948 1.29576 1.31536 1.33173 Alpha virt. eigenvalues -- 1.34291 1.38372 1.40628 1.41961 1.43373 Alpha virt. eigenvalues -- 1.45968 1.48805 1.61276 1.62740 1.67664 Alpha virt. eigenvalues -- 1.77726 1.95839 2.00058 2.28270 2.30780 Alpha virt. eigenvalues -- 2.75346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303582 0.407697 0.438459 -0.044481 -0.049682 0.438492 2 H 0.407697 0.468814 -0.042410 -0.002381 0.002274 -0.042415 3 C 0.438459 -0.042410 5.373063 0.387618 0.397050 -0.112704 4 H -0.044481 -0.002381 0.387618 0.471805 -0.024094 0.003382 5 H -0.049682 0.002274 0.397050 -0.024094 0.474398 0.000558 6 C 0.438492 -0.042415 -0.112704 0.003382 0.000558 5.373078 7 H -0.044481 -0.002381 0.003382 -0.000062 -0.000042 0.387619 8 H -0.049683 0.002275 0.000559 -0.000042 0.001849 0.397052 9 C -0.052729 0.000010 -0.055808 0.001086 -0.006378 -0.055806 10 H 0.000010 0.000004 0.000220 -0.000016 0.000397 0.000219 11 C -0.055809 0.000220 0.093370 -0.010564 -0.020999 -0.018453 12 H 0.001086 -0.000016 -0.010563 -0.000292 -0.000564 0.000187 13 H -0.006378 0.000397 -0.020999 -0.000564 0.000958 0.000460 14 C -0.055807 0.000219 -0.018453 0.000187 0.000460 0.093316 15 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010561 16 H -0.006380 0.000397 0.000460 -0.000011 -0.000005 -0.020997 7 8 9 10 11 12 1 C -0.044481 -0.049683 -0.052729 0.000010 -0.055809 0.001086 2 H -0.002381 0.002275 0.000010 0.000004 0.000220 -0.000016 3 C 0.003382 0.000559 -0.055808 0.000220 0.093370 -0.010563 4 H -0.000062 -0.000042 0.001086 -0.000016 -0.010564 -0.000292 5 H -0.000042 0.001849 -0.006378 0.000397 -0.020999 -0.000564 6 C 0.387619 0.397052 -0.055806 0.000219 -0.018453 0.000187 7 H 0.471796 -0.024092 0.001086 -0.000016 0.000187 0.000000 8 H -0.024092 0.474389 -0.006380 0.000397 0.000460 -0.000011 9 C 0.001086 -0.006380 5.303581 0.407697 0.438458 -0.044481 10 H -0.000016 0.000397 0.407697 0.468814 -0.042410 -0.002381 11 C 0.000187 0.000460 0.438458 -0.042410 5.373063 0.387618 12 H 0.000000 -0.000011 -0.044481 -0.002381 0.387618 0.471806 13 H -0.000011 -0.000005 -0.049682 0.002274 0.397050 -0.024094 14 C -0.010562 -0.020997 0.438491 -0.042415 -0.112703 0.003382 15 H -0.000292 -0.000564 -0.044481 -0.002381 0.003382 -0.000062 16 H -0.000564 0.000958 -0.049683 0.002275 0.000559 -0.000042 13 14 15 16 1 C -0.006378 -0.055807 0.001086 -0.006380 2 H 0.000397 0.000219 -0.000016 0.000397 3 C -0.020999 -0.018453 0.000187 0.000460 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000958 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093316 -0.010561 -0.020997 7 H -0.000011 -0.010562 -0.000292 -0.000564 8 H -0.000005 -0.020997 -0.000564 0.000958 9 C -0.049682 0.438491 -0.044481 -0.049683 10 H 0.002274 -0.042415 -0.002381 0.002275 11 C 0.397050 -0.112703 0.003382 0.000559 12 H -0.024094 0.003382 -0.000062 -0.000042 13 H 0.474398 0.000558 -0.000042 0.001849 14 C 0.000558 5.373078 0.387619 0.397052 15 H -0.000042 0.387619 0.471796 -0.024092 16 H 0.001849 0.397052 -0.024092 0.474389 Mulliken charges: 1 1 C -0.224982 2 H 0.207313 3 C -0.433428 4 H 0.218428 5 H 0.223830 6 C -0.433427 7 H 0.218432 8 H 0.223834 9 C -0.224982 10 H 0.207313 11 C -0.433429 12 H 0.218427 13 H 0.223831 14 C -0.433427 15 H 0.218431 16 H 0.223834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017669 3 C 0.008830 6 C 0.008839 9 C -0.017668 11 C 0.008829 14 C 0.008839 Electronic spatial extent (au): = 569.9446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3788 YY= -35.6378 ZZ= -36.8771 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4142 YY= 3.3268 ZZ= 2.0875 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6494 YYYY= -308.3341 ZZZZ= -86.4821 XXXY= 0.0000 XXXZ= 13.2308 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6475 ZZZY= 0.0000 XXYY= -111.5137 XXZZ= -73.4579 YYZZ= -68.8251 XXYZ= 0.0000 YYXZ= 4.0251 ZZXY= 0.0000 N-N= 2.317491887782D+02 E-N=-1.001838175225D+03 KE= 2.312256991967D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|JOH13|07-Dec-2015|0 ||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.4053050283,0.0002011711,0.311611 9919|H,-1.7726654999,0.0002808575,1.3228235982|C,-0.9831351773,-1.2062 717939,-0.2328512033|H,-1.2955840333,-2.1256260119,0.2307696289|H,-0.8 550335817,-1.2789129624,-1.2969781159|C,-0.9828455032,1.2065425834,-0. 2328893009|H,-1.2950278395,2.125999735,0.2307052188|H,-0.8546244481,1. 2790973124,-1.297000626|C,1.4052727074,-0.0001444346,-0.3116083922|H,1 .7726441549,-0.0001368756,-1.3228159479|C,0.9827978519,-1.2065230781,0 .2328282798|H,1.2950219807,-2.1259447664,-0.2308106462|H,0.8546741163, -1.2791558611,1.29695316|C,0.9831119286,1.2062931454,0.2329121268|H,1. 2955283974,2.1256791423,-0.2306661046|H,0.8549038841,1.2788633968,1.29 70238228||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=7.41 8e-009|RMSF=2.561e-005|Dipole=0.0000008,0.000045,-0.0000006|Quadrupole =-4.0950566,2.4733578,1.6216988,0.0008336,-1.3679176,0.000178|PG=C01 [ X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:30:50 2015.