Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10292. 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 14-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51324 -0.07638 -0.30989 H -1.58991 -0.1061 -1.38412 C -2.07201 -1.02541 0.4102 H -2.60981 -1.83673 -0.04212 H -2.01214 -1.03335 1.48347 C -0.73647 1.0897 0.24743 H -1.20636 2.01799 -0.0664 H -0.75369 1.06505 1.33189 C 1.51334 -0.07447 0.30989 H 1.59004 -0.10405 1.38413 C 0.73511 1.0906 -0.24748 H 1.20384 2.0195 0.0663 H 0.75236 1.06593 -1.33194 C 2.07329 -1.02284 -0.41015 H 2.6121 -1.83346 0.04221 H 2.01343 -1.03091 -1.48342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,11) 1.5526 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0867 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7051 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2464 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0468 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8251 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8743 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3002 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3354 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.1033 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.7717 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5298 estimate D2E/DX2 ! ! A11 A(7,6,11) 108.4985 estimate D2E/DX2 ! ! A12 A(8,6,11) 109.4934 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2464 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7051 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0468 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.7717 estimate D2E/DX2 ! ! A17 A(6,11,12) 108.4985 estimate D2E/DX2 ! ! A18 A(6,11,13) 109.4934 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3354 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.1033 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5298 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8251 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8744 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1334 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6295 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.6456 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.1173 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 59.2519 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 177.1789 estimate D2E/DX2 ! ! D7 D(2,1,6,11) -60.8949 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -121.2166 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -3.2896 estimate D2E/DX2 ! ! D10 D(3,1,6,11) 118.6366 estimate D2E/DX2 ! ! D11 D(1,6,11,9) -67.3158 estimate D2E/DX2 ! ! D12 D(1,6,11,12) 172.0484 estimate D2E/DX2 ! ! D13 D(1,6,11,13) 54.9605 estimate D2E/DX2 ! ! D14 D(7,6,11,9) 172.0484 estimate D2E/DX2 ! ! D15 D(7,6,11,12) 51.4126 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -65.6753 estimate D2E/DX2 ! ! D17 D(8,6,11,9) 54.9605 estimate D2E/DX2 ! ! D18 D(8,6,11,12) -65.6753 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 177.2368 estimate D2E/DX2 ! ! D20 D(10,9,11,6) -60.8949 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 59.2519 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 177.1788 estimate D2E/DX2 ! ! D23 D(14,9,11,6) 118.6366 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -121.2166 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -3.2896 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.1334 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.6295 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -179.6456 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 0.1173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513244 -0.076377 -0.309886 2 1 0 -1.589907 -0.106101 -1.384120 3 6 0 -2.072013 -1.025412 0.410200 4 1 0 -2.609811 -1.836725 -0.042120 5 1 0 -2.012136 -1.033353 1.483469 6 6 0 -0.736467 1.089695 0.247425 7 1 0 -1.206361 2.017994 -0.066397 8 1 0 -0.753686 1.065051 1.331892 9 6 0 1.513338 -0.074472 0.309890 10 1 0 1.590038 -0.104050 1.384125 11 6 0 0.735105 1.090603 -0.247475 12 1 0 1.203838 2.019503 0.066304 13 1 0 0.752355 1.065930 -1.331941 14 6 0 2.073292 -1.022841 -0.410152 15 1 0 2.612104 -1.833461 0.042205 16 1 0 2.013426 -1.030907 -1.483422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077376 0.000000 3 C 1.315832 2.072955 0.000000 4 H 2.091168 2.415829 1.073335 0.000000 5 H 2.093040 3.043212 1.074967 1.824841 0.000000 6 C 1.507880 2.195502 2.506762 3.486716 2.768117 7 H 2.130693 2.528889 3.199815 4.102331 3.515974 8 H 2.138977 3.073692 2.637714 3.708559 2.451524 9 C 3.089389 3.535647 3.710673 4.497755 3.837409 10 H 3.535647 4.216069 3.899751 4.761835 3.721442 11 C 2.533932 2.851270 3.576306 4.449706 3.880037 12 H 3.452067 3.798280 4.485641 5.424589 4.655188 13 H 2.735398 2.619651 3.922476 4.625279 4.469444 14 C 3.710672 3.899750 4.225700 4.767526 4.502958 15 H 4.497756 4.761835 4.767527 5.222597 4.909278 16 H 3.837410 3.721443 4.502960 4.909278 5.000760 6 7 8 9 10 6 C 0.000000 7 H 1.086749 0.000000 8 H 1.084884 1.751636 0.000000 9 C 2.533932 3.452067 2.735397 0.000000 10 H 2.851270 3.798280 2.619650 1.077376 0.000000 11 C 1.552563 2.159197 2.170611 1.507880 2.195501 12 H 2.159197 2.413850 2.518847 2.130694 2.528889 13 H 2.170611 2.518848 3.060093 2.138977 3.073692 14 C 3.576306 4.485640 3.922476 1.315832 2.072955 15 H 4.449706 5.424590 4.625279 2.091168 2.415829 16 H 3.880038 4.655189 4.469445 2.093042 3.043213 11 12 13 14 15 11 C 0.000000 12 H 1.086749 0.000000 13 H 1.084884 1.751636 0.000000 14 C 2.506762 3.199815 2.637714 0.000000 15 H 3.486716 4.102332 3.708559 1.073336 0.000000 16 H 2.768117 3.515976 2.451524 1.074969 1.824841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267773 1.521308 -0.077839 2 1 0 1.339466 1.627771 -0.107490 3 6 0 -0.467536 2.060472 -1.026541 4 1 0 -0.030310 2.611122 -1.837507 5 1 0 -1.538730 1.970839 -1.034544 6 6 0 -0.267773 0.728636 1.087735 7 1 0 0.032882 1.206477 2.016335 8 1 0 -1.352300 0.715768 1.063077 9 6 0 -0.267773 -1.521308 -0.077839 10 1 0 -1.339466 -1.627771 -0.107490 11 6 0 0.267773 -0.728636 1.087735 12 1 0 -0.032882 -1.206477 2.016335 13 1 0 1.352300 -0.715768 1.063077 14 6 0 0.467536 -2.060472 -1.026541 15 1 0 0.030310 -2.611122 -1.837507 16 1 0 1.538730 -1.970839 -1.034544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5253670 2.2782674 1.8248509 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2548157472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691572300 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16931 -11.16857 -11.16837 -11.15420 Alpha occ. eigenvalues -- -11.15420 -1.09878 -1.04752 -0.97660 -0.86530 Alpha occ. eigenvalues -- -0.75720 -0.75501 -0.64817 -0.63604 -0.60052 Alpha occ. eigenvalues -- -0.59493 -0.55603 -0.51967 -0.50209 -0.47240 Alpha occ. eigenvalues -- -0.46665 -0.36020 -0.35700 Alpha virt. eigenvalues -- 0.19210 0.19387 0.28431 0.28997 0.30608 Alpha virt. eigenvalues -- 0.32744 0.33149 0.35834 0.36363 0.37603 Alpha virt. eigenvalues -- 0.38451 0.38608 0.43676 0.50331 0.52772 Alpha virt. eigenvalues -- 0.59485 0.61903 0.84942 0.89737 0.93259 Alpha virt. eigenvalues -- 0.94311 0.95052 1.01884 1.02737 1.05445 Alpha virt. eigenvalues -- 1.08892 1.09174 1.11811 1.12263 1.14750 Alpha virt. eigenvalues -- 1.19775 1.22817 1.28152 1.30642 1.34601 Alpha virt. eigenvalues -- 1.34960 1.37090 1.40108 1.40352 1.44201 Alpha virt. eigenvalues -- 1.46270 1.48955 1.62500 1.63002 1.66677 Alpha virt. eigenvalues -- 1.71612 1.77881 1.97614 2.18173 2.27751 Alpha virt. eigenvalues -- 2.48284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267969 0.398280 0.548275 -0.051180 -0.054747 0.268916 2 H 0.398280 0.462465 -0.040437 -0.002170 0.002328 -0.041346 3 C 0.548275 -0.040437 5.185803 0.396273 0.399820 -0.078638 4 H -0.051180 -0.002170 0.396273 0.467720 -0.021810 0.002620 5 H -0.054747 0.002328 0.399820 -0.021810 0.471489 -0.002004 6 C 0.268916 -0.041346 -0.078638 0.002620 -0.002004 5.459672 7 H -0.048440 -0.000453 0.000929 -0.000063 0.000066 0.387632 8 H -0.049924 0.002263 0.001882 0.000054 0.002349 0.391172 9 C 0.001042 0.000143 0.000823 0.000008 0.000062 -0.091750 10 H 0.000143 0.000012 0.000024 0.000000 0.000033 -0.000204 11 C -0.091750 -0.000204 0.000740 -0.000071 -0.000007 0.246570 12 H 0.003913 -0.000032 -0.000048 0.000001 0.000000 -0.044715 13 H -0.001512 0.001930 0.000119 0.000000 0.000006 -0.041279 14 C 0.000823 0.000024 -0.000007 0.000009 0.000002 0.000740 15 H 0.000008 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000062 0.000033 0.000002 0.000000 0.000000 -0.000007 7 8 9 10 11 12 1 C -0.048440 -0.049924 0.001042 0.000143 -0.091750 0.003913 2 H -0.000453 0.002263 0.000143 0.000012 -0.000204 -0.000032 3 C 0.000929 0.001882 0.000823 0.000024 0.000740 -0.000048 4 H -0.000063 0.000054 0.000008 0.000000 -0.000071 0.000001 5 H 0.000066 0.002349 0.000062 0.000033 -0.000007 0.000000 6 C 0.387632 0.391172 -0.091750 -0.000204 0.246570 -0.044715 7 H 0.504514 -0.023303 0.003913 -0.000032 -0.044715 -0.001544 8 H -0.023303 0.500271 -0.001512 0.001930 -0.041279 -0.000977 9 C 0.003913 -0.001512 5.267969 0.398280 0.268916 -0.048440 10 H -0.000032 0.001930 0.398280 0.462465 -0.041346 -0.000453 11 C -0.044715 -0.041279 0.268916 -0.041346 5.459672 0.387632 12 H -0.001544 -0.000977 -0.048440 -0.000453 0.387632 0.504514 13 H -0.000977 0.002893 -0.049924 0.002263 0.391172 -0.023303 14 C -0.000048 0.000119 0.548275 -0.040437 -0.078638 0.000929 15 H 0.000001 0.000000 -0.051180 -0.002170 0.002620 -0.000063 16 H 0.000000 0.000006 -0.054747 0.002328 -0.002004 0.000066 13 14 15 16 1 C -0.001512 0.000823 0.000008 0.000062 2 H 0.001930 0.000024 0.000000 0.000033 3 C 0.000119 -0.000007 0.000009 0.000002 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041279 0.000740 -0.000071 -0.000007 7 H -0.000977 -0.000048 0.000001 0.000000 8 H 0.002893 0.000119 0.000000 0.000006 9 C -0.049924 0.548275 -0.051180 -0.054747 10 H 0.002263 -0.040437 -0.002170 0.002328 11 C 0.391172 -0.078638 0.002620 -0.002004 12 H -0.023303 0.000929 -0.000063 0.000066 13 H 0.500271 0.001882 0.000054 0.002349 14 C 0.001882 5.185803 0.396273 0.399820 15 H 0.000054 0.396273 0.467720 -0.021810 16 H 0.002349 0.399820 -0.021810 0.471489 Mulliken charges: 1 1 C -0.191880 2 H 0.217163 3 C -0.415570 4 H 0.208609 5 H 0.202414 6 C -0.457309 7 H 0.222519 8 H 0.214055 9 C -0.191880 10 H 0.217163 11 C -0.457309 12 H 0.222519 13 H 0.214055 14 C -0.415570 15 H 0.208609 16 H 0.202414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025283 3 C -0.004548 6 C -0.020735 9 C 0.025283 11 C -0.020735 14 C -0.004548 Electronic spatial extent (au): = 723.2467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3328 YY= -41.9431 ZZ= -38.1875 XY= 0.6456 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4883 YY= -3.1219 ZZ= 0.6336 XY= 0.6456 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8687 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0955 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5400 XYZ= 0.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.5630 YYYY= -678.2114 ZZZZ= -259.1206 XXXY= 30.2292 XXXZ= 0.0000 YYYX= 40.1920 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7643 XXZZ= -63.2076 YYZZ= -131.4868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.8953 N-N= 2.192548157472D+02 E-N=-9.767713738880D+02 KE= 2.312752153139D+02 Symmetry A KE= 1.166854922424D+02 Symmetry B KE= 1.145897230715D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160338 -0.000381974 0.000097958 2 1 0.000023208 -0.000066816 0.000338818 3 6 -0.000029369 0.000389827 0.000027658 4 1 -0.000013446 0.000007833 0.000029671 5 1 -0.000034810 0.000079401 -0.000349971 6 6 -0.000017301 0.000000645 -0.000032568 7 1 0.000015692 -0.000030742 -0.000000214 8 1 -0.000008616 0.000001685 -0.000041256 9 6 0.000160816 -0.000381778 -0.000097940 10 1 -0.000023125 -0.000066860 -0.000338815 11 6 0.000017300 0.000000668 0.000032568 12 1 -0.000015653 -0.000030762 0.000000215 13 1 0.000008614 0.000001698 0.000041256 14 6 0.000028882 0.000389863 -0.000027676 15 1 0.000013436 0.000007849 -0.000029672 16 1 0.000034711 0.000079461 0.000349967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389863 RMS 0.000156798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794425 RMS 0.000220054 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04155 Eigenvalues --- 0.04155 0.05428 0.05428 0.09182 0.09182 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27434 0.31564 0.31564 Eigenvalues --- 0.35191 0.35191 0.35411 0.35411 0.36313 Eigenvalues --- 0.36313 0.36609 0.36609 0.36812 0.36812 Eigenvalues --- 0.62981 0.62981 RFO step: Lambda=-5.55096700D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02731958 RMS(Int)= 0.00024020 Iteration 2 RMS(Cart)= 0.00035176 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000229 ClnCor: largest displacement from symmetrization is 2.22D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03595 -0.00034 0.00000 -0.00093 -0.00093 2.03502 R2 2.48656 -0.00047 0.00000 -0.00075 -0.00075 2.48581 R3 2.84948 0.00004 0.00000 0.00011 0.00011 2.84959 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03139 -0.00035 0.00000 -0.00096 -0.00096 2.03043 R6 2.05366 -0.00003 0.00000 -0.00009 -0.00009 2.05356 R7 2.05013 -0.00004 0.00000 -0.00012 -0.00012 2.05002 R8 2.93392 0.00024 0.00000 0.00086 0.00086 2.93478 R9 2.03595 -0.00034 0.00000 -0.00093 -0.00093 2.03502 R10 2.84948 0.00004 0.00000 0.00011 0.00011 2.84959 R11 2.48656 -0.00047 0.00000 -0.00075 -0.00075 2.48581 R12 2.05366 -0.00003 0.00000 -0.00009 -0.00009 2.05356 R13 2.05013 -0.00004 0.00000 -0.00012 -0.00012 2.05002 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03139 -0.00035 0.00000 -0.00096 -0.00096 2.03043 A1 2.08925 -0.00004 0.00000 -0.00026 -0.00027 2.08898 A2 2.01143 0.00009 0.00000 0.00055 0.00054 2.01197 A3 2.18248 -0.00006 0.00000 -0.00024 -0.00025 2.18223 A4 2.12625 0.00007 0.00000 0.00047 0.00046 2.12671 A5 2.12711 -0.00009 0.00000 -0.00059 -0.00059 2.12652 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.90826 -0.00018 0.00000 -0.00105 -0.00105 1.90722 A8 1.92167 -0.00030 0.00000 -0.00072 -0.00073 1.92094 A9 1.95078 0.00079 0.00000 0.00396 0.00396 1.95475 A10 1.87675 0.00011 0.00000 -0.00070 -0.00070 1.87605 A11 1.89366 -0.00036 0.00000 -0.00245 -0.00245 1.89120 A12 1.91102 -0.00009 0.00000 0.00075 0.00075 1.91177 A13 2.01143 0.00009 0.00000 0.00055 0.00054 2.01197 A14 2.08925 -0.00004 0.00000 -0.00026 -0.00027 2.08898 A15 2.18248 -0.00006 0.00000 -0.00024 -0.00025 2.18223 A16 1.95078 0.00079 0.00000 0.00396 0.00396 1.95475 A17 1.89366 -0.00036 0.00000 -0.00245 -0.00245 1.89120 A18 1.91102 -0.00009 0.00000 0.00075 0.00075 1.91177 A19 1.90826 -0.00018 0.00000 -0.00105 -0.00105 1.90722 A20 1.92167 -0.00030 0.00000 -0.00072 -0.00073 1.92094 A21 1.87675 0.00011 0.00000 -0.00070 -0.00070 1.87605 A22 2.12625 0.00007 0.00000 0.00047 0.00046 2.12671 A23 2.12711 -0.00009 0.00000 -0.00059 -0.00059 2.12652 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -0.00233 0.00004 0.00000 0.00293 0.00293 0.00060 D2 3.13513 0.00011 0.00000 0.00483 0.00483 3.13996 D3 -3.13541 -0.00007 0.00000 -0.00384 -0.00383 -3.13924 D4 0.00205 -0.00001 0.00000 -0.00193 -0.00193 0.00012 D5 1.03414 0.00011 0.00000 0.01686 0.01685 1.05100 D6 3.09235 -0.00005 0.00000 0.01495 0.01495 3.10730 D7 -1.06282 0.00017 0.00000 0.01810 0.01810 -1.04472 D8 -2.11563 0.00022 0.00000 0.02335 0.02335 -2.09228 D9 -0.05742 0.00006 0.00000 0.02144 0.02144 -0.03597 D10 2.07060 0.00028 0.00000 0.02459 0.02459 2.09519 D11 -1.17488 0.00001 0.00000 0.01558 0.01557 -1.15931 D12 3.00281 -0.00003 0.00000 0.01603 0.01603 3.01884 D13 0.95924 0.00009 0.00000 0.01784 0.01784 0.97708 D14 3.00281 -0.00003 0.00000 0.01603 0.01603 3.01884 D15 0.89732 -0.00007 0.00000 0.01648 0.01648 0.91380 D16 -1.14625 0.00006 0.00000 0.01829 0.01830 -1.12795 D17 0.95924 0.00009 0.00000 0.01784 0.01784 0.97708 D18 -1.14625 0.00006 0.00000 0.01829 0.01830 -1.12795 D19 3.09337 0.00018 0.00000 0.02011 0.02011 3.11348 D20 -1.06282 0.00017 0.00000 0.01810 0.01810 -1.04472 D21 1.03414 0.00011 0.00000 0.01686 0.01685 1.05100 D22 3.09235 -0.00005 0.00000 0.01495 0.01495 3.10730 D23 2.07060 0.00028 0.00000 0.02459 0.02459 2.09519 D24 -2.11563 0.00022 0.00000 0.02335 0.02335 -2.09228 D25 -0.05742 0.00006 0.00000 0.02144 0.02144 -0.03597 D26 -0.00233 0.00004 0.00000 0.00293 0.00293 0.00060 D27 3.13513 0.00011 0.00000 0.00483 0.00483 3.13996 D28 -3.13541 -0.00007 0.00000 -0.00384 -0.00383 -3.13924 D29 0.00205 -0.00001 0.00000 -0.00193 -0.00193 0.00012 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.085701 0.001800 NO RMS Displacement 0.027254 0.001200 NO Predicted change in Energy=-2.797650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514248 -0.086864 -0.304336 2 1 0 -1.574473 -0.135629 -1.378428 3 6 0 -2.096939 -1.014666 0.423694 4 1 0 -2.636331 -1.828618 -0.021897 5 1 0 -2.057487 -1.000637 1.497336 6 6 0 -0.737661 1.083397 0.244557 7 1 0 -1.206397 2.008696 -0.079519 8 1 0 -0.759963 1.069038 1.329055 9 6 0 1.514355 -0.084958 0.304340 10 1 0 1.574641 -0.133598 1.378435 11 6 0 0.736306 1.084307 -0.244606 12 1 0 1.203886 2.010205 0.079426 13 1 0 0.758626 1.069925 -1.329104 14 6 0 2.098206 -1.012064 -0.423647 15 1 0 2.638614 -1.825321 0.021982 16 1 0 2.058736 -0.998134 -1.497290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 C 1.315436 2.072033 0.000000 4 H 2.091064 2.415353 1.073319 0.000000 5 H 2.091916 3.041638 1.074459 1.824468 0.000000 6 C 1.507939 2.195532 2.506311 3.486514 2.766694 7 H 2.129949 2.533925 3.191708 4.095486 3.502414 8 H 2.138462 3.073290 2.636096 3.707052 2.448559 9 C 3.089162 3.517831 3.730958 4.513865 3.875534 10 H 3.517831 4.185357 3.894652 4.750401 3.736074 11 C 2.537755 2.848420 3.588815 4.461997 3.897003 12 H 3.454450 3.801213 4.490414 5.430847 4.659635 13 H 2.748503 2.626623 3.946147 4.651460 4.495162 14 C 3.730958 3.894652 4.279864 4.821203 4.578219 15 H 4.513865 4.750401 4.821203 5.275129 4.991006 16 H 3.875534 3.736074 4.578219 4.991006 5.090292 6 7 8 9 10 6 C 0.000000 7 H 1.086700 0.000000 8 H 1.084822 1.751097 0.000000 9 C 2.537755 3.454450 2.748503 0.000000 10 H 2.848420 3.801213 2.626623 1.076884 0.000000 11 C 1.553017 2.157741 2.171512 1.507939 2.195532 12 H 2.157741 2.415519 2.510791 2.129949 2.533925 13 H 2.171512 2.510791 3.061359 2.138462 3.073290 14 C 3.588815 4.490414 3.946147 1.315436 2.072033 15 H 4.461997 5.430847 4.651460 2.091064 2.415353 16 H 3.897003 4.659635 4.495162 2.091916 3.041638 11 12 13 14 15 11 C 0.000000 12 H 1.086700 0.000000 13 H 1.084822 1.751097 0.000000 14 C 2.506311 3.191708 2.636096 0.000000 15 H 3.486514 4.095486 3.707052 1.073319 0.000000 16 H 2.766694 3.502414 2.448559 1.074459 1.824468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264050 1.521844 -0.087016 2 1 0 1.336167 1.610578 -0.135719 3 6 0 -0.479178 2.085593 -1.014470 4 1 0 -0.048050 2.637127 -1.828075 5 1 0 -1.551395 2.017658 -1.000491 6 6 0 -0.264050 0.730235 1.082747 7 1 0 0.047468 1.206826 2.008346 8 1 0 -1.348758 0.723762 1.068376 9 6 0 -0.264050 -1.521844 -0.087016 10 1 0 -1.336167 -1.610578 -0.135719 11 6 0 0.264050 -0.730235 1.082747 12 1 0 -0.047468 -1.206826 2.008346 13 1 0 1.348758 -0.723762 1.068376 14 6 0 0.479178 -2.085593 -1.014470 15 1 0 0.048050 -2.637127 -1.828075 16 1 0 1.551395 -2.017658 -1.000491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5925042 2.2441206 1.8093773 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0213080749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000295 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691614507 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062654 0.000118272 -0.000127753 2 1 0.000216104 -0.000142704 -0.000024778 3 6 -0.000234439 0.000048874 0.000102149 4 1 -0.000018220 0.000028698 0.000005518 5 1 0.000065279 -0.000070304 0.000063671 6 6 0.000313770 -0.000002429 -0.000119161 7 1 -0.000059949 0.000068888 0.000016005 8 1 0.000117975 -0.000049007 0.000027613 9 6 -0.000062802 0.000118199 0.000127747 10 1 -0.000215926 -0.000142973 0.000024784 11 6 -0.000313767 -0.000002815 0.000119161 12 1 0.000059863 0.000068962 -0.000016008 13 1 -0.000117913 -0.000049156 -0.000027611 14 6 0.000234377 0.000049163 -0.000102151 15 1 0.000018185 0.000028721 -0.000005519 16 1 -0.000065191 -0.000070389 -0.000063668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313770 RMS 0.000115916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457469 RMS 0.000088066 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.22D-05 DEPred=-2.80D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 5.0454D-01 2.6468D-01 Trust test= 1.51D+00 RLast= 8.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00140 0.00348 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03334 0.04130 Eigenvalues --- 0.04290 0.05425 0.05530 0.09217 0.09266 Eigenvalues --- 0.12755 0.12784 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21843 0.21963 Eigenvalues --- 0.22000 0.23471 0.29587 0.31564 0.31630 Eigenvalues --- 0.35191 0.35228 0.35411 0.35426 0.36313 Eigenvalues --- 0.36418 0.36609 0.36811 0.36812 0.38637 Eigenvalues --- 0.62981 0.65812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.11325429D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06570 -1.06570 Iteration 1 RMS(Cart)= 0.05841208 RMS(Int)= 0.00133149 Iteration 2 RMS(Cart)= 0.00182672 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 0.00002 -0.00099 0.00026 -0.00073 2.03429 R2 2.48581 0.00017 -0.00080 0.00069 -0.00011 2.48571 R3 2.84959 -0.00004 0.00012 -0.00028 -0.00016 2.84943 R4 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R5 2.03043 0.00007 -0.00102 0.00053 -0.00050 2.02994 R6 2.05356 0.00008 -0.00010 0.00048 0.00038 2.05395 R7 2.05002 0.00003 -0.00012 0.00017 0.00005 2.05006 R8 2.93478 -0.00046 0.00091 -0.00359 -0.00267 2.93210 R9 2.03502 0.00002 -0.00099 0.00026 -0.00073 2.03429 R10 2.84959 -0.00004 0.00012 -0.00028 -0.00016 2.84943 R11 2.48581 0.00017 -0.00080 0.00069 -0.00011 2.48571 R12 2.05356 0.00008 -0.00010 0.00048 0.00038 2.05395 R13 2.05002 0.00003 -0.00012 0.00017 0.00005 2.05006 R14 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R15 2.03043 0.00007 -0.00102 0.00053 -0.00050 2.02994 A1 2.08898 0.00005 -0.00028 0.00054 0.00025 2.08923 A2 2.01197 0.00005 0.00058 0.00042 0.00098 2.01296 A3 2.18223 -0.00011 -0.00026 -0.00096 -0.00123 2.18100 A4 2.12671 -0.00002 0.00050 -0.00033 0.00017 2.12688 A5 2.12652 0.00004 -0.00063 0.00055 -0.00008 2.12644 A6 2.02995 -0.00002 0.00014 -0.00023 -0.00010 2.02986 A7 1.90722 0.00004 -0.00111 0.00125 0.00014 1.90736 A8 1.92094 -0.00002 -0.00077 -0.00041 -0.00119 1.91975 A9 1.95475 0.00003 0.00422 -0.00043 0.00379 1.95854 A10 1.87605 0.00002 -0.00075 0.00065 -0.00010 1.87595 A11 1.89120 -0.00005 -0.00261 -0.00018 -0.00279 1.88842 A12 1.91177 -0.00002 0.00080 -0.00083 -0.00004 1.91173 A13 2.01197 0.00005 0.00058 0.00042 0.00098 2.01296 A14 2.08898 0.00005 -0.00028 0.00054 0.00025 2.08923 A15 2.18223 -0.00011 -0.00026 -0.00096 -0.00123 2.18100 A16 1.95475 0.00003 0.00422 -0.00043 0.00379 1.95854 A17 1.89120 -0.00005 -0.00261 -0.00018 -0.00279 1.88842 A18 1.91177 -0.00002 0.00080 -0.00083 -0.00004 1.91173 A19 1.90722 0.00004 -0.00111 0.00125 0.00014 1.90736 A20 1.92094 -0.00002 -0.00077 -0.00041 -0.00119 1.91975 A21 1.87605 0.00002 -0.00075 0.00065 -0.00010 1.87595 A22 2.12671 -0.00002 0.00050 -0.00033 0.00017 2.12688 A23 2.12652 0.00004 -0.00063 0.00055 -0.00008 2.12644 A24 2.02995 -0.00002 0.00014 -0.00023 -0.00010 2.02986 D1 0.00060 -0.00004 0.00312 -0.00338 -0.00026 0.00033 D2 3.13996 -0.00009 0.00515 -0.00707 -0.00192 3.13803 D3 -3.13924 -0.00002 -0.00409 0.00009 -0.00400 3.13995 D4 0.00012 -0.00007 -0.00206 -0.00360 -0.00566 -0.00554 D5 1.05100 0.00010 0.01796 0.03109 0.04906 1.10005 D6 3.10730 0.00013 0.01593 0.03239 0.04832 -3.12756 D7 -1.04472 0.00011 0.01928 0.03075 0.05003 -0.99469 D8 -2.09228 0.00008 0.02488 0.02776 0.05264 -2.03964 D9 -0.03597 0.00012 0.02285 0.02906 0.05191 0.01593 D10 2.09519 0.00010 0.02620 0.02741 0.05362 2.14881 D11 -1.15931 0.00007 0.01659 0.02659 0.04318 -1.11613 D12 3.01884 0.00003 0.01708 0.02541 0.04249 3.06133 D13 0.97708 0.00005 0.01901 0.02519 0.04421 1.02129 D14 3.01884 0.00003 0.01708 0.02541 0.04249 3.06133 D15 0.91380 0.00000 0.01756 0.02424 0.04180 0.95560 D16 -1.12795 0.00001 0.01950 0.02402 0.04352 -1.08443 D17 0.97708 0.00005 0.01901 0.02519 0.04421 1.02129 D18 -1.12795 0.00001 0.01950 0.02402 0.04352 -1.08443 D19 3.11348 0.00002 0.02143 0.02380 0.04524 -3.12447 D20 -1.04472 0.00011 0.01928 0.03075 0.05003 -0.99469 D21 1.05100 0.00010 0.01796 0.03109 0.04906 1.10005 D22 3.10730 0.00013 0.01593 0.03239 0.04832 -3.12756 D23 2.09519 0.00010 0.02620 0.02741 0.05362 2.14881 D24 -2.09228 0.00008 0.02488 0.02776 0.05264 -2.03964 D25 -0.03597 0.00012 0.02285 0.02906 0.05191 0.01593 D26 0.00060 -0.00004 0.00312 -0.00338 -0.00026 0.00033 D27 3.13996 -0.00009 0.00515 -0.00707 -0.00192 3.13803 D28 -3.13924 -0.00002 -0.00409 0.00009 -0.00400 3.13995 D29 0.00012 -0.00007 -0.00206 -0.00360 -0.00566 -0.00554 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.168070 0.001800 NO RMS Displacement 0.058111 0.001200 NO Predicted change in Energy=-4.029291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507741 -0.109930 -0.290587 2 1 0 -1.520627 -0.209629 -1.362382 3 6 0 -2.139591 -0.991449 0.453669 4 1 0 -2.673837 -1.816985 0.023602 5 1 0 -2.146426 -0.926793 1.525895 6 6 0 -0.739053 1.074690 0.238008 7 1 0 -1.208376 1.991291 -0.109752 8 1 0 -0.770614 1.083448 1.322360 9 6 0 1.507877 -0.108033 0.290592 10 1 0 1.520887 -0.207666 1.362392 11 6 0 0.737710 1.075602 -0.238057 12 1 0 1.205886 1.992804 0.109661 13 1 0 0.769259 1.084349 -1.322410 14 6 0 2.140828 -0.988796 -0.453622 15 1 0 2.676105 -1.813643 -0.023518 16 1 0 2.147582 -0.924181 -1.525852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076500 0.000000 3 C 1.315380 2.071811 0.000000 4 H 2.091059 2.415458 1.073259 0.000000 5 H 2.091600 3.041068 1.074196 1.824141 0.000000 6 C 1.507852 2.195810 2.505383 3.485849 2.765011 7 H 2.130129 2.551594 3.175113 4.082686 3.474262 8 H 2.137547 3.072851 2.633234 3.704260 2.444454 9 C 3.071111 3.451736 3.756466 4.525321 3.943383 10 H 3.451736 4.083529 3.852168 4.688068 3.740730 11 C 2.539743 2.831256 3.609715 4.480421 3.929294 12 H 3.456221 3.801513 4.496257 5.438212 4.665594 13 H 2.770504 2.630505 3.990589 4.699404 4.545190 14 C 3.756466 3.852168 4.375520 4.908629 4.722592 15 H 4.525321 4.688068 4.908629 5.350151 5.142372 16 H 3.943383 3.740730 4.722592 5.142372 5.267985 6 7 8 9 10 6 C 0.000000 7 H 1.086903 0.000000 8 H 1.084847 1.751217 0.000000 9 C 2.539743 3.456221 2.770504 0.000000 10 H 2.831256 3.801513 2.630505 1.076500 0.000000 11 C 1.551602 2.154576 2.170254 1.507852 2.195810 12 H 2.154576 2.424213 2.490807 2.130129 2.551594 13 H 2.170254 2.490807 3.060395 2.137547 3.072851 14 C 3.609715 4.496257 3.990589 1.315380 2.071811 15 H 4.480421 5.438212 4.699404 2.091059 2.415458 16 H 3.929294 4.665594 4.545190 2.091600 3.041068 11 12 13 14 15 11 C 0.000000 12 H 1.086903 0.000000 13 H 1.084847 1.751217 0.000000 14 C 2.505383 3.175113 2.633234 0.000000 15 H 3.485849 4.082686 3.704260 1.073259 0.000000 16 H 2.765011 3.474262 2.444454 1.074196 1.824141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255239 1.514194 -0.108232 2 1 0 1.326441 1.552210 -0.207898 3 6 0 -0.503585 2.129013 -0.989372 4 1 0 -0.086126 2.673689 -1.814564 5 1 0 -1.575679 2.110724 -0.924737 6 6 0 -0.255239 0.732612 1.075896 7 1 0 0.081440 1.209367 1.992798 8 1 0 -1.340033 0.738793 1.084649 9 6 0 -0.255239 -1.514194 -0.108232 10 1 0 -1.326441 -1.552210 -0.207898 11 6 0 0.255239 -0.732612 1.075896 12 1 0 -0.081440 -1.209367 1.992798 13 1 0 1.340033 -0.738793 1.084649 14 6 0 0.503585 -2.129013 -0.989372 15 1 0 0.086126 -2.673689 -1.814564 16 1 0 1.575679 -2.110724 -0.924737 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7223392 2.1934992 1.7868195 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7648589672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000590 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691658295 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180746 0.000195062 -0.000198452 2 1 0.000124280 -0.000092189 -0.000249436 3 6 -0.000087461 -0.000253495 0.000003050 4 1 -0.000051761 0.000028422 -0.000029928 5 1 -0.000021527 -0.000022979 0.000304083 6 6 0.000302016 0.000162982 0.000052562 7 1 -0.000179588 0.000022660 0.000147757 8 1 0.000028133 -0.000040276 0.000063521 9 6 -0.000180990 0.000194845 0.000198443 10 1 -0.000124165 -0.000092332 0.000249441 11 6 -0.000302219 0.000162602 -0.000052570 12 1 0.000179560 0.000022877 -0.000147758 13 1 -0.000028083 -0.000040314 -0.000063519 14 6 0.000087778 -0.000253386 -0.000003038 15 1 0.000051725 0.000028488 0.000029927 16 1 0.000021556 -0.000022966 -0.000304082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304083 RMS 0.000151053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574152 RMS 0.000165063 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.38D-05 DEPred=-4.03D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5932D-01 Trust test= 1.09D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03341 0.04109 Eigenvalues --- 0.04285 0.05424 0.05543 0.09247 0.09348 Eigenvalues --- 0.12777 0.12906 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.21968 0.21971 Eigenvalues --- 0.22000 0.24948 0.29961 0.31564 0.31644 Eigenvalues --- 0.35191 0.35230 0.35411 0.35427 0.36313 Eigenvalues --- 0.36428 0.36609 0.36812 0.36813 0.40142 Eigenvalues --- 0.62981 0.67151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.30296230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13799 -0.37892 0.24093 Iteration 1 RMS(Cart)= 0.00842857 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00003021 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03429 0.00026 0.00012 0.00032 0.00044 2.03473 R2 2.48571 0.00040 0.00017 0.00026 0.00042 2.48613 R3 2.84943 0.00010 -0.00005 0.00045 0.00040 2.84983 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02994 0.00030 0.00016 0.00040 0.00056 2.03050 R6 2.05395 0.00005 0.00008 0.00004 0.00011 2.05406 R7 2.05006 0.00006 0.00003 0.00012 0.00015 2.05021 R8 2.93210 -0.00025 -0.00058 -0.00005 -0.00063 2.93148 R9 2.03429 0.00026 0.00012 0.00032 0.00044 2.03473 R10 2.84943 0.00010 -0.00005 0.00045 0.00040 2.84983 R11 2.48571 0.00040 0.00017 0.00026 0.00042 2.48613 R12 2.05395 0.00005 0.00008 0.00004 0.00011 2.05406 R13 2.05006 0.00006 0.00003 0.00012 0.00015 2.05021 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.02994 0.00030 0.00016 0.00040 0.00056 2.03050 A1 2.08923 0.00001 0.00010 -0.00012 -0.00002 2.08922 A2 2.01296 -0.00002 0.00001 0.00007 0.00008 2.01303 A3 2.18100 0.00000 -0.00011 0.00005 -0.00006 2.18094 A4 2.12688 -0.00006 -0.00009 -0.00016 -0.00025 2.12663 A5 2.12644 0.00008 0.00013 0.00018 0.00031 2.12675 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.90736 0.00009 0.00027 -0.00037 -0.00010 1.90726 A8 1.91975 0.00019 0.00001 0.00000 0.00002 1.91977 A9 1.95854 -0.00057 -0.00043 -0.00118 -0.00161 1.95693 A10 1.87595 -0.00012 0.00016 -0.00057 -0.00042 1.87553 A11 1.88842 0.00032 0.00021 0.00155 0.00176 1.89017 A12 1.91173 0.00012 -0.00019 0.00061 0.00042 1.91215 A13 2.01296 -0.00002 0.00001 0.00007 0.00008 2.01303 A14 2.08923 0.00001 0.00010 -0.00012 -0.00002 2.08922 A15 2.18100 0.00000 -0.00011 0.00005 -0.00006 2.18094 A16 1.95854 -0.00057 -0.00043 -0.00118 -0.00161 1.95693 A17 1.88842 0.00032 0.00021 0.00155 0.00176 1.89017 A18 1.91173 0.00012 -0.00019 0.00061 0.00042 1.91215 A19 1.90736 0.00009 0.00027 -0.00037 -0.00010 1.90726 A20 1.91975 0.00019 0.00001 0.00000 0.00002 1.91977 A21 1.87595 -0.00012 0.00016 -0.00057 -0.00042 1.87553 A22 2.12688 -0.00006 -0.00009 -0.00016 -0.00025 2.12663 A23 2.12644 0.00008 0.00013 0.00018 0.00031 2.12675 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 0.00033 -0.00007 -0.00074 -0.00121 -0.00195 -0.00161 D2 3.13803 -0.00003 -0.00143 0.00184 0.00041 3.13844 D3 3.13995 -0.00003 0.00037 -0.00226 -0.00188 3.13806 D4 -0.00554 0.00001 -0.00032 0.00079 0.00047 -0.00507 D5 1.10005 0.00008 0.00271 0.01021 0.01292 1.11297 D6 -3.12756 0.00009 0.00307 0.00929 0.01236 -3.11520 D7 -0.99469 -0.00001 0.00254 0.00926 0.01181 -0.98288 D8 -2.03964 0.00004 0.00164 0.01122 0.01285 -2.02678 D9 0.01593 0.00006 0.00200 0.01030 0.01230 0.02823 D10 2.14881 -0.00005 0.00148 0.01027 0.01175 2.16055 D11 -1.11613 -0.00001 0.00221 -0.00835 -0.00614 -1.12227 D12 3.06133 0.00003 0.00200 -0.00819 -0.00619 3.05514 D13 1.02129 -0.00007 0.00180 -0.00872 -0.00691 1.01438 D14 3.06133 0.00003 0.00200 -0.00819 -0.00619 3.05514 D15 0.95560 0.00007 0.00180 -0.00803 -0.00623 0.94937 D16 -1.08443 -0.00003 0.00160 -0.00856 -0.00696 -1.09139 D17 1.02129 -0.00007 0.00180 -0.00872 -0.00691 1.01438 D18 -1.08443 -0.00003 0.00160 -0.00856 -0.00696 -1.09139 D19 -3.12447 -0.00014 0.00140 -0.00908 -0.00769 -3.13216 D20 -0.99469 -0.00001 0.00254 0.00926 0.01181 -0.98288 D21 1.10005 0.00008 0.00271 0.01021 0.01292 1.11297 D22 -3.12756 0.00009 0.00307 0.00929 0.01236 -3.11520 D23 2.14881 -0.00005 0.00148 0.01027 0.01175 2.16055 D24 -2.03964 0.00004 0.00164 0.01122 0.01285 -2.02678 D25 0.01593 0.00006 0.00200 0.01030 0.01230 0.02823 D26 0.00033 -0.00007 -0.00074 -0.00121 -0.00195 -0.00161 D27 3.13803 -0.00003 -0.00143 0.00184 0.00041 3.13844 D28 3.13995 -0.00003 0.00037 -0.00226 -0.00188 3.13806 D29 -0.00554 0.00001 -0.00032 0.00079 0.00047 -0.00507 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.026974 0.001800 NO RMS Displacement 0.008436 0.001200 NO Predicted change in Energy=-5.314710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508111 -0.110899 -0.288638 2 1 0 -1.515333 -0.213529 -1.360445 3 6 0 -2.147559 -0.988154 0.454559 4 1 0 -2.683867 -1.811802 0.023391 5 1 0 -2.160700 -0.920572 1.526843 6 6 0 -0.737832 1.072388 0.241228 7 1 0 -1.209468 1.989979 -0.100928 8 1 0 -0.765033 1.077219 1.325802 9 6 0 1.508248 -0.109001 0.288644 10 1 0 1.515599 -0.211573 1.360455 11 6 0 0.736491 1.073298 -0.241277 12 1 0 1.206980 1.991493 0.100837 13 1 0 0.763686 1.078113 -1.325851 14 6 0 2.148792 -0.985490 -0.454513 15 1 0 2.686129 -1.808448 -0.023307 16 1 0 2.161848 -0.917942 -1.526801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076733 0.000000 3 C 1.315603 2.072195 0.000000 4 H 2.091133 2.415564 1.073280 0.000000 5 H 2.092227 3.041848 1.074492 1.824381 0.000000 6 C 1.508064 2.196235 2.505728 3.486124 2.765728 7 H 2.130285 2.556440 3.171412 4.079565 3.467822 8 H 2.137804 3.073256 2.633668 3.704678 2.445296 9 C 3.071104 3.445644 3.763690 4.532518 3.956383 10 H 3.445644 4.073064 3.852590 4.688709 3.747737 11 C 2.538268 2.824743 3.612688 4.482488 3.936430 12 H 3.455932 3.795848 4.500706 5.441484 4.674921 13 H 2.765976 2.619822 3.989319 4.696561 4.548037 14 C 3.763690 3.852590 4.391476 4.926031 4.743597 15 H 4.532518 4.688709 4.926031 5.370200 5.165563 16 H 3.956383 3.747737 4.743597 5.165563 5.292369 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084926 1.751060 0.000000 9 C 2.538268 3.455932 2.765976 0.000000 10 H 2.824743 3.795848 2.619822 1.076733 0.000000 11 C 1.551270 2.155634 2.170328 1.508064 2.196235 12 H 2.155634 2.424857 2.495050 2.130285 2.556440 13 H 2.170328 2.495050 3.060759 2.137804 3.073256 14 C 3.612688 4.500706 3.989319 1.315603 2.072195 15 H 4.482488 5.441484 4.696561 2.091133 2.415564 16 H 3.936430 4.674921 4.548037 2.092227 3.041848 11 12 13 14 15 11 C 0.000000 12 H 1.086961 0.000000 13 H 1.084926 1.751060 0.000000 14 C 2.505728 3.171412 2.633668 0.000000 15 H 3.486124 4.079565 3.704678 1.073280 0.000000 16 H 2.765728 3.467822 2.445296 1.074492 1.824381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256753 1.513935 -0.109207 2 1 0 1.328170 1.543835 -0.211807 3 6 0 -0.499763 2.138107 -0.986078 4 1 0 -0.079999 2.683908 -1.809382 5 1 0 -1.572086 2.128576 -0.918513 6 6 0 -0.256753 0.731907 1.073587 7 1 0 0.075366 1.210084 1.991480 8 1 0 -1.341660 0.736214 1.078410 9 6 0 -0.256753 -1.513935 -0.109207 10 1 0 -1.328170 -1.543835 -0.211807 11 6 0 0.256753 -0.731907 1.073587 12 1 0 -0.075366 -1.210084 1.991480 13 1 0 1.341660 -0.736214 1.078410 14 6 0 0.499763 -2.138107 -0.986078 15 1 0 0.079999 -2.683908 -1.809382 16 1 0 1.572086 -2.128576 -0.918513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7475626 2.1837308 1.7824909 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7028197964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001000 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665541 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038234 -0.000024740 -0.000007758 2 1 0.000075551 -0.000029500 -0.000066253 3 6 -0.000123804 -0.000007485 -0.000017026 4 1 0.000020175 -0.000013603 -0.000007768 5 1 0.000048087 -0.000044069 0.000077926 6 6 0.000190530 0.000145805 -0.000091794 7 1 -0.000077040 -0.000000574 0.000049537 8 1 0.000037164 -0.000025703 0.000002787 9 6 -0.000038203 -0.000024788 0.000007759 10 1 -0.000075514 -0.000029592 0.000066255 11 6 -0.000190712 0.000145571 0.000091787 12 1 0.000077041 -0.000000480 -0.000049537 13 1 -0.000037131 -0.000025750 -0.000002785 14 6 0.000123813 -0.000007329 0.000017027 15 1 -0.000020158 -0.000013628 0.000007769 16 1 -0.000048032 -0.000044133 -0.000077924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190712 RMS 0.000069576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278474 RMS 0.000076376 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.25D-06 DEPred=-5.31D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 8.4853D-01 1.4266D-01 Trust test= 1.36D+00 RLast= 4.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00136 0.00312 0.00662 0.01727 0.01856 Eigenvalues --- 0.03202 0.03202 0.03245 0.03505 0.04117 Eigenvalues --- 0.04337 0.05422 0.05521 0.09161 0.09237 Eigenvalues --- 0.12661 0.12768 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16095 0.21220 0.21965 Eigenvalues --- 0.22000 0.22595 0.28720 0.31564 0.31587 Eigenvalues --- 0.35191 0.35231 0.35411 0.35434 0.36313 Eigenvalues --- 0.36411 0.36609 0.36810 0.36812 0.37781 Eigenvalues --- 0.62981 0.65030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.42554077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13924 0.00541 -0.48913 0.34448 Iteration 1 RMS(Cart)= 0.00241852 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03473 0.00007 0.00028 -0.00010 0.00018 2.03491 R2 2.48613 0.00010 0.00030 -0.00018 0.00012 2.48625 R3 2.84983 0.00007 -0.00001 0.00038 0.00038 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00034 -0.00014 0.00019 2.03069 R6 2.05406 0.00002 0.00010 -0.00008 0.00003 2.05409 R7 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R8 2.93148 -0.00022 -0.00077 0.00015 -0.00062 2.93086 R9 2.03473 0.00007 0.00028 -0.00010 0.00018 2.03491 R10 2.84983 0.00007 -0.00001 0.00038 0.00038 2.85021 R11 2.48613 0.00010 0.00030 -0.00018 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00003 2.05409 R13 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00034 -0.00014 0.00019 2.03069 A1 2.08922 0.00000 0.00013 -0.00017 -0.00004 2.08917 A2 2.01303 -0.00005 -0.00003 -0.00023 -0.00026 2.01277 A3 2.18094 0.00005 -0.00010 0.00040 0.00031 2.18124 A4 2.12663 -0.00002 -0.00017 0.00006 -0.00011 2.12652 A5 2.12675 0.00002 0.00024 -0.00013 0.00011 2.12686 A6 2.02981 0.00000 -0.00007 0.00007 0.00000 2.02981 A7 1.90726 0.00006 0.00037 -0.00004 0.00032 1.90758 A8 1.91977 0.00008 0.00008 -0.00034 -0.00026 1.91951 A9 1.95693 -0.00028 -0.00104 -0.00037 -0.00141 1.95552 A10 1.87553 -0.00004 0.00017 -0.00021 -0.00004 1.87549 A11 1.89017 0.00016 0.00069 0.00100 0.00169 1.89186 A12 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A13 2.01303 -0.00005 -0.00003 -0.00023 -0.00026 2.01277 A14 2.08922 0.00000 0.00013 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00040 0.00031 2.18124 A16 1.95693 -0.00028 -0.00104 -0.00037 -0.00141 1.95552 A17 1.89017 0.00016 0.00069 0.00100 0.00169 1.89186 A18 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A19 1.90726 0.00006 0.00037 -0.00004 0.00032 1.90758 A20 1.91977 0.00008 0.00008 -0.00034 -0.00026 1.91951 A21 1.87553 -0.00004 0.00017 -0.00021 -0.00004 1.87549 A22 2.12663 -0.00002 -0.00017 0.00006 -0.00011 2.12652 A23 2.12675 0.00002 0.00024 -0.00013 0.00011 2.12686 A24 2.02981 0.00000 -0.00007 0.00007 0.00000 2.02981 D1 -0.00161 0.00000 -0.00132 0.00114 -0.00018 -0.00179 D2 3.13844 -0.00008 -0.00189 -0.00006 -0.00194 3.13650 D3 3.13806 0.00004 0.00048 0.00053 0.00101 3.13907 D4 -0.00507 -0.00004 -0.00009 -0.00066 -0.00075 -0.00582 D5 1.11297 0.00003 0.00309 0.00106 0.00415 1.11712 D6 -3.11520 0.00006 0.00356 0.00058 0.00414 -3.11106 D7 -0.98288 -0.00003 0.00265 0.00007 0.00272 -0.98017 D8 -2.02678 0.00000 0.00136 0.00164 0.00300 -2.02378 D9 0.02823 0.00003 0.00183 0.00116 0.00299 0.03122 D10 2.16055 -0.00006 0.00092 0.00065 0.00157 2.16212 D11 -1.12227 0.00005 0.00003 0.00161 0.00164 -1.12063 D12 3.05514 0.00004 -0.00024 0.00123 0.00099 3.05614 D13 1.01438 -0.00001 -0.00071 0.00092 0.00021 1.01458 D14 3.05514 0.00004 -0.00024 0.00123 0.00099 3.05614 D15 0.94937 0.00004 -0.00050 0.00084 0.00034 0.94972 D16 -1.09139 -0.00002 -0.00098 0.00053 -0.00044 -1.09184 D17 1.01438 -0.00001 -0.00071 0.00092 0.00021 1.01458 D18 -1.09139 -0.00002 -0.00098 0.00053 -0.00044 -1.09184 D19 -3.13216 -0.00007 -0.00146 0.00023 -0.00123 -3.13339 D20 -0.98288 -0.00003 0.00265 0.00007 0.00272 -0.98017 D21 1.11297 0.00003 0.00309 0.00106 0.00415 1.11712 D22 -3.11520 0.00006 0.00356 0.00058 0.00414 -3.11106 D23 2.16055 -0.00006 0.00092 0.00065 0.00157 2.16212 D24 -2.02678 0.00000 0.00136 0.00164 0.00300 -2.02378 D25 0.02823 0.00003 0.00183 0.00116 0.00299 0.03122 D26 -0.00161 0.00000 -0.00132 0.00114 -0.00018 -0.00179 D27 3.13844 -0.00008 -0.00189 -0.00006 -0.00194 3.13650 D28 3.13806 0.00004 0.00048 0.00053 0.00101 3.13907 D29 -0.00507 -0.00004 -0.00009 -0.00066 -0.00075 -0.00582 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009019 0.001800 NO RMS Displacement 0.002420 0.001200 NO Predicted change in Energy=-1.484339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506144 -0.111017 -0.288167 2 1 0 -1.510561 -0.215350 -1.359919 3 6 0 -2.146137 -0.988152 0.454818 4 1 0 -2.680218 -1.813161 0.023457 5 1 0 -2.160660 -0.920033 1.527153 6 6 0 -0.737567 1.073714 0.241513 7 1 0 -1.210987 1.990721 -0.099789 8 1 0 -0.764041 1.077917 1.326113 9 6 0 1.506281 -0.109122 0.288173 10 1 0 1.510828 -0.213400 1.359929 11 6 0 0.736225 1.074623 -0.241562 12 1 0 1.208499 1.992237 0.099697 13 1 0 0.762693 1.078809 -1.326162 14 6 0 2.147370 -0.985491 -0.454772 15 1 0 2.682481 -1.809812 -0.023373 16 1 0 2.161808 -0.917403 -1.527110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315669 2.072306 0.000000 4 H 2.091137 2.415539 1.073291 0.000000 5 H 2.092435 3.042103 1.074594 1.824478 0.000000 6 C 1.508264 2.196313 2.506164 3.486472 2.766422 7 H 2.130706 2.558207 3.171085 4.079626 3.467175 8 H 2.137798 3.073206 2.634006 3.704993 2.445969 9 C 3.067064 3.439306 3.760403 4.527759 3.954631 10 H 3.439306 4.065264 3.846150 4.680840 3.742609 11 C 2.536954 2.821843 3.612202 4.481252 3.936870 12 H 3.455923 3.794365 4.501379 5.441414 4.676556 13 H 2.764189 2.616041 3.988172 4.694529 4.547831 14 C 3.760403 3.846150 4.388800 4.921316 4.742513 15 H 4.527759 4.680840 4.921316 5.362905 5.162543 16 H 3.954631 3.742609 4.742513 5.162543 5.292660 6 7 8 9 10 6 C 0.000000 7 H 1.086975 0.000000 8 H 1.084931 1.751047 0.000000 9 C 2.536954 3.455923 2.764189 0.000000 10 H 2.821843 3.794365 2.616041 1.076827 0.000000 11 C 1.550944 2.156611 2.169888 1.508264 2.196313 12 H 2.156611 2.427697 2.496195 2.130706 2.558207 13 H 2.169888 2.496195 3.060307 2.137798 3.073206 14 C 3.612202 4.501379 3.988172 1.315669 2.072306 15 H 4.481252 5.441414 4.694529 2.091137 2.415539 16 H 3.936870 4.676556 4.547831 2.092435 3.042103 11 12 13 14 15 11 C 0.000000 12 H 1.086975 0.000000 13 H 1.084931 1.751047 0.000000 14 C 2.506164 3.171085 2.634006 0.000000 15 H 3.486472 4.079626 3.704993 1.073291 0.000000 16 H 2.766422 3.467175 2.445969 1.074594 1.824478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256802 1.511877 -0.109588 2 1 0 1.328231 1.538634 -0.213894 3 6 0 -0.499316 2.136838 -0.986340 4 1 0 -0.079141 2.680284 -1.811005 5 1 0 -1.571722 2.129026 -0.918237 6 6 0 -0.256802 0.731717 1.074650 7 1 0 0.074577 1.211555 1.991961 8 1 0 -1.341717 0.735639 1.078845 9 6 0 -0.256802 -1.511877 -0.109588 10 1 0 -1.328231 -1.538634 -0.213894 11 6 0 0.256802 -0.731717 1.074650 12 1 0 -0.074577 -1.211555 1.991961 13 1 0 1.341717 -0.735639 1.078845 14 6 0 0.499316 -2.136838 -0.986340 15 1 0 0.079141 -2.680284 -1.811005 16 1 0 1.571722 -2.129026 -0.918237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7426656 2.1871345 1.7841263 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7381135383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000099 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666989 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023139 -0.000031906 -0.000009924 2 1 0.000006837 0.000009137 -0.000001736 3 6 0.000026377 -0.000000556 0.000005912 4 1 -0.000003587 0.000010742 -0.000001014 5 1 -0.000009142 0.000002159 -0.000002957 6 6 0.000049397 0.000022375 0.000012325 7 1 0.000014911 -0.000013945 -0.000010323 8 1 0.000002115 0.000002035 0.000011567 9 6 0.000023179 -0.000031877 0.000009926 10 1 -0.000006849 0.000009128 0.000001736 11 6 -0.000049425 0.000022313 -0.000012326 12 1 -0.000014893 -0.000013963 0.000010323 13 1 -0.000002117 0.000002032 -0.000011567 14 6 -0.000026377 -0.000000590 -0.000005912 15 1 0.000003574 0.000010747 0.000001013 16 1 0.000009140 0.000002170 0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049425 RMS 0.000016458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059397 RMS 0.000010440 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.45D-06 DEPred=-1.48D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7147D-02 Trust test= 9.76D-01 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00140 0.00310 0.00662 0.01727 0.01849 Eigenvalues --- 0.03202 0.03202 0.03238 0.03535 0.04125 Eigenvalues --- 0.04666 0.05421 0.05456 0.09180 0.09227 Eigenvalues --- 0.12627 0.12760 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16057 0.19937 0.21963 Eigenvalues --- 0.22000 0.22428 0.27944 0.31564 0.31580 Eigenvalues --- 0.35191 0.35272 0.35411 0.35449 0.36313 Eigenvalues --- 0.36397 0.36609 0.36812 0.36817 0.37557 Eigenvalues --- 0.62981 0.65051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79831352D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89250 0.13797 0.00149 -0.07342 0.04146 Iteration 1 RMS(Cart)= 0.00096393 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.21D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R3 2.85021 0.00001 -0.00004 0.00009 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05409 -0.00002 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93086 -0.00006 -0.00007 -0.00016 -0.00023 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00009 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R12 2.05409 -0.00002 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00010 -0.00006 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00005 -0.00004 1.90755 A8 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A9 1.95552 -0.00001 0.00006 -0.00011 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 A11 1.89186 -0.00001 -0.00012 0.00000 -0.00012 1.89174 A12 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A13 2.01277 -0.00001 0.00004 -0.00010 -0.00006 2.01272 A14 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95552 -0.00001 0.00006 -0.00011 -0.00005 1.95548 A17 1.89186 -0.00001 -0.00012 0.00000 -0.00012 1.89174 A18 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A19 1.90758 0.00000 0.00001 -0.00005 -0.00004 1.90755 A20 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 A22 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00200 D2 3.13650 0.00001 -0.00004 0.00025 0.00021 3.13670 D3 3.13907 -0.00001 -0.00014 -0.00015 -0.00029 3.13879 D4 -0.00582 0.00001 -0.00001 0.00012 0.00012 -0.00570 D5 1.11712 -0.00001 0.00082 -0.00013 0.00069 1.11780 D6 -3.11106 0.00000 0.00086 -0.00007 0.00079 -3.11028 D7 -0.98017 0.00001 0.00092 -0.00002 0.00089 -0.97927 D8 -2.02378 -0.00001 0.00078 -0.00001 0.00077 -2.02301 D9 0.03122 0.00000 0.00082 0.00005 0.00087 0.03210 D10 2.16212 0.00001 0.00088 0.00009 0.00098 2.16310 D11 -1.12063 -0.00001 0.00037 0.00030 0.00067 -1.11996 D12 3.05614 0.00000 0.00040 0.00043 0.00083 3.05696 D13 1.01458 0.00000 0.00044 0.00034 0.00078 1.01536 D14 3.05614 0.00000 0.00040 0.00043 0.00083 3.05696 D15 0.94972 0.00001 0.00043 0.00056 0.00098 0.95070 D16 -1.09184 0.00001 0.00047 0.00047 0.00093 -1.09090 D17 1.01458 0.00000 0.00044 0.00034 0.00078 1.01536 D18 -1.09184 0.00001 0.00047 0.00047 0.00093 -1.09090 D19 -3.13339 0.00000 0.00051 0.00037 0.00088 -3.13251 D20 -0.98017 0.00001 0.00092 -0.00002 0.00089 -0.97927 D21 1.11712 -0.00001 0.00082 -0.00013 0.00069 1.11780 D22 -3.11106 0.00000 0.00086 -0.00007 0.00079 -3.11028 D23 2.16212 0.00001 0.00088 0.00009 0.00098 2.16310 D24 -2.02378 -0.00001 0.00078 -0.00001 0.00077 -2.02301 D25 0.03122 0.00000 0.00082 0.00005 0.00087 0.03210 D26 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00200 D27 3.13650 0.00001 -0.00004 0.00025 0.00021 3.13670 D28 3.13907 -0.00001 -0.00014 -0.00015 -0.00029 3.13879 D29 -0.00582 0.00001 -0.00001 0.00012 0.00012 -0.00570 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-4.030343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505914 -0.111442 -0.287879 2 1 0 -1.509518 -0.216541 -1.359559 3 6 0 -2.146676 -0.987835 0.455304 4 1 0 -2.680781 -1.812921 0.024140 5 1 0 -2.162159 -0.918812 1.527565 6 6 0 -0.737514 1.073579 0.241481 7 1 0 -1.210949 1.990375 -0.100309 8 1 0 -0.764084 1.078233 1.326092 9 6 0 1.506051 -0.109547 0.287884 10 1 0 1.509787 -0.214592 1.359570 11 6 0 0.736171 1.074489 -0.241530 12 1 0 1.208461 1.991892 0.100217 13 1 0 0.762736 1.079126 -1.326142 14 6 0 2.147909 -0.985173 -0.455258 15 1 0 2.683045 -1.809571 -0.024056 16 1 0 2.163305 -0.916180 -1.527522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072340 0.000000 4 H 2.091101 2.415557 1.073283 0.000000 5 H 2.092448 3.042140 1.074592 1.824469 0.000000 6 C 1.508289 2.196299 2.506170 3.486461 2.766451 7 H 2.130686 2.558385 3.170809 4.079333 3.466720 8 H 2.137882 3.073245 2.634098 3.705075 2.446098 9 C 3.066503 3.437903 3.760564 4.527760 3.955690 10 H 3.437903 4.063233 3.845169 4.679625 3.742637 11 C 2.536834 2.821324 3.612419 4.481438 3.937418 12 H 3.455786 3.794144 4.501311 5.441378 4.676601 13 H 2.764455 2.615914 3.988804 4.695211 4.548671 14 C 3.760564 3.845169 4.390056 4.922524 4.744752 15 H 4.527760 4.679625 4.922524 5.364044 5.164976 16 H 3.955690 3.742637 4.744752 5.164976 5.295583 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455786 2.764455 0.000000 10 H 2.821324 3.794144 2.615914 1.076828 0.000000 11 C 1.550822 2.156402 2.169843 1.508289 2.196299 12 H 2.156402 2.427706 2.495691 2.130686 2.558385 13 H 2.169843 2.495691 3.060314 2.137882 3.073245 14 C 3.612419 4.501311 3.988804 1.315660 2.072340 15 H 4.481438 5.441378 4.695211 2.091101 2.415557 16 H 3.937418 4.676601 4.548671 2.092448 3.042140 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506170 3.170809 2.634098 0.000000 15 H 3.486461 4.079333 3.705075 1.073283 0.000000 16 H 2.766451 3.466720 2.446098 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256686 1.511612 -0.109961 2 1 0 1.328065 1.537436 -0.215032 3 6 0 -0.499575 2.137422 -0.985970 4 1 0 -0.079537 2.680842 -1.810712 5 1 0 -1.571928 2.130691 -0.916962 6 6 0 -0.256686 0.731693 1.074568 7 1 0 0.075233 1.211519 1.991668 8 1 0 -1.341616 0.735832 1.079214 9 6 0 -0.256686 -1.511612 -0.109961 10 1 0 -1.328065 -1.537436 -0.215032 11 6 0 0.256686 -0.731693 1.074568 12 1 0 -0.075233 -1.211519 1.991668 13 1 0 1.341616 -0.735832 1.079214 14 6 0 0.499575 -2.137422 -0.985970 15 1 0 0.079537 -2.680842 -1.810712 16 1 0 1.571928 -2.130691 -0.916962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446974 2.1865978 1.7839057 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382505006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\CHAIR_TS_FREEZE_COORDINATE_FROM_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015002 -0.000007692 0.000002824 2 1 0.000003584 0.000002725 0.000001308 3 6 -0.000005420 0.000007125 -0.000000269 4 1 0.000002840 -0.000003189 0.000000080 5 1 0.000002446 -0.000001784 -0.000001541 6 6 0.000009513 0.000005397 -0.000002124 7 1 -0.000004203 -0.000001239 -0.000000580 8 1 -0.000001342 -0.000001349 -0.000002608 9 6 0.000015012 -0.000007673 -0.000002824 10 1 -0.000003587 0.000002721 -0.000001308 11 6 -0.000009519 0.000005386 0.000002124 12 1 0.000004205 -0.000001233 0.000000580 13 1 0.000001343 -0.000001347 0.000002608 14 6 0.000005411 0.000007132 0.000000268 15 1 -0.000002836 -0.000003193 -0.000000080 16 1 -0.000002444 -0.000001787 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015012 RMS 0.000004909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010366 RMS 0.000003321 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.17D-08 DEPred=-4.03D-08 R= 7.87D-01 Trust test= 7.87D-01 RLast= 3.93D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00313 0.00662 0.01727 0.01845 Eigenvalues --- 0.03202 0.03202 0.03267 0.03702 0.04125 Eigenvalues --- 0.04983 0.05421 0.05443 0.09226 0.09381 Eigenvalues --- 0.12662 0.12760 0.15476 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16090 0.20523 0.21963 Eigenvalues --- 0.22000 0.22755 0.28567 0.31564 0.32043 Eigenvalues --- 0.35191 0.35287 0.35411 0.35718 0.36313 Eigenvalues --- 0.36410 0.36609 0.36812 0.36874 0.37712 Eigenvalues --- 0.62981 0.65011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.70019717D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84763 0.15439 -0.00312 0.00514 -0.00404 Iteration 1 RMS(Cart)= 0.00008339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D3 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 1.11780 0.00000 0.00009 0.00004 0.00013 1.11794 D6 -3.11028 0.00000 0.00007 0.00003 0.00010 -3.11018 D7 -0.97927 0.00000 0.00006 0.00007 0.00013 -0.97915 D8 -2.02301 0.00000 0.00009 -0.00002 0.00007 -2.02294 D9 0.03210 0.00000 0.00007 -0.00003 0.00004 0.03213 D10 2.16310 0.00000 0.00006 0.00001 0.00007 2.16316 D11 -1.11996 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D12 3.05696 0.00000 0.00005 -0.00006 -0.00001 3.05696 D13 1.01536 0.00000 0.00007 -0.00008 -0.00001 1.01535 D14 3.05696 0.00000 0.00005 -0.00006 -0.00001 3.05696 D15 0.95070 0.00000 0.00003 -0.00001 0.00002 0.95072 D16 -1.09090 0.00000 0.00004 -0.00003 0.00001 -1.09089 D17 1.01536 0.00000 0.00007 -0.00008 -0.00001 1.01535 D18 -1.09090 0.00000 0.00004 -0.00003 0.00001 -1.09089 D19 -3.13251 0.00000 0.00005 -0.00005 0.00000 -3.13250 D20 -0.97927 0.00000 0.00006 0.00007 0.00013 -0.97915 D21 1.11780 0.00000 0.00009 0.00004 0.00013 1.11794 D22 -3.11028 0.00000 0.00007 0.00003 0.00010 -3.11018 D23 2.16310 0.00000 0.00006 0.00001 0.00007 2.16316 D24 -2.02301 0.00000 0.00009 -0.00002 0.00007 -2.02294 D25 0.03210 0.00000 0.00007 -0.00003 0.00004 0.03213 D26 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D27 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D28 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D29 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.531089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7047 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3202 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9837 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,11) 108.3889 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.5499 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3202 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7047 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(6,11,12) 108.3889 -DE/DX = 0.0 ! ! A18 A(6,11,13) 109.5499 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9837 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7199 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3266 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.0455 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2057 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -56.1082 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -115.9098 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 1.8389 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) 123.9365 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) -64.169 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) 175.151 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) 58.1758 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) 175.151 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 54.471 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) -62.5041 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) 58.1758 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) -62.5041 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) -179.4793 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -56.1082 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0455 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2057 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) 123.9365 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9098 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8389 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.1143 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.7199 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 179.8392 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -0.3266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505914 -0.111442 -0.287879 2 1 0 -1.509518 -0.216541 -1.359559 3 6 0 -2.146676 -0.987835 0.455304 4 1 0 -2.680781 -1.812921 0.024140 5 1 0 -2.162159 -0.918812 1.527565 6 6 0 -0.737514 1.073579 0.241481 7 1 0 -1.210949 1.990375 -0.100309 8 1 0 -0.764084 1.078233 1.326092 9 6 0 1.506051 -0.109547 0.287884 10 1 0 1.509787 -0.214592 1.359570 11 6 0 0.736171 1.074489 -0.241530 12 1 0 1.208461 1.991892 0.100217 13 1 0 0.762736 1.079126 -1.326142 14 6 0 2.147909 -0.985173 -0.455258 15 1 0 2.683045 -1.809571 -0.024056 16 1 0 2.163305 -0.916180 -1.527522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072340 0.000000 4 H 2.091101 2.415557 1.073283 0.000000 5 H 2.092448 3.042140 1.074592 1.824469 0.000000 6 C 1.508289 2.196299 2.506170 3.486461 2.766451 7 H 2.130686 2.558385 3.170809 4.079333 3.466720 8 H 2.137882 3.073245 2.634098 3.705075 2.446098 9 C 3.066503 3.437903 3.760564 4.527760 3.955690 10 H 3.437903 4.063233 3.845169 4.679625 3.742637 11 C 2.536834 2.821324 3.612419 4.481438 3.937418 12 H 3.455786 3.794144 4.501311 5.441378 4.676601 13 H 2.764455 2.615914 3.988804 4.695211 4.548671 14 C 3.760564 3.845169 4.390056 4.922524 4.744752 15 H 4.527760 4.679625 4.922524 5.364044 5.164976 16 H 3.955690 3.742637 4.744752 5.164976 5.295583 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455786 2.764455 0.000000 10 H 2.821324 3.794144 2.615914 1.076828 0.000000 11 C 1.550822 2.156402 2.169843 1.508289 2.196299 12 H 2.156402 2.427706 2.495691 2.130686 2.558385 13 H 2.169843 2.495691 3.060314 2.137882 3.073245 14 C 3.612419 4.501311 3.988804 1.315660 2.072340 15 H 4.481438 5.441378 4.695211 2.091101 2.415557 16 H 3.937418 4.676601 4.548671 2.092448 3.042140 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506170 3.170809 2.634098 0.000000 15 H 3.486461 4.079333 3.705075 1.073283 0.000000 16 H 2.766451 3.466720 2.446098 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256686 1.511612 -0.109961 2 1 0 1.328065 1.537436 -0.215032 3 6 0 -0.499575 2.137422 -0.985970 4 1 0 -0.079537 2.680842 -1.810712 5 1 0 -1.571928 2.130691 -0.916962 6 6 0 -0.256686 0.731693 1.074568 7 1 0 0.075233 1.211519 1.991668 8 1 0 -1.341616 0.735832 1.079214 9 6 0 -0.256686 -1.511612 -0.109961 10 1 0 -1.328065 -1.537436 -0.215032 11 6 0 0.256686 -0.731693 1.074568 12 1 0 -0.075233 -1.211519 1.991668 13 1 0 1.341616 -0.735832 1.079214 14 6 0 0.499575 -2.137422 -0.985970 15 1 0 0.079537 -2.680842 -1.810712 16 1 0 1.571928 -2.130691 -0.916962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446974 2.1865978 1.7839057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97845 2.18688 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266749 0.398152 0.549010 -0.051146 -0.055068 0.267076 2 H 0.398152 0.461018 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187657 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267076 -0.041260 -0.078349 0.002631 -0.001964 5.458654 7 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 8 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248417 12 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 13 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041199 14 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 15 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 16 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000186 -0.090307 0.003923 2 H -0.000154 0.002267 0.000186 0.000019 -0.000404 -0.000024 3 C 0.000533 0.001954 0.000696 0.000060 0.000848 -0.000049 4 H -0.000064 0.000056 0.000006 0.000001 -0.000071 0.000001 5 H 0.000080 0.002358 0.000027 0.000028 0.000001 0.000000 6 C 0.387702 0.391223 -0.090307 -0.000404 0.248417 -0.045026 7 H 0.503809 -0.023223 0.003923 -0.000024 -0.045026 -0.001409 8 H -0.023223 0.501006 -0.001258 0.001946 -0.041199 -0.001294 9 C 0.003923 -0.001258 5.266749 0.398152 0.267076 -0.048813 10 H -0.000024 0.001946 0.398152 0.461018 -0.041260 -0.000154 11 C -0.045026 -0.041199 0.267076 -0.041260 5.458654 0.387702 12 H -0.001409 -0.001294 -0.048813 -0.000154 0.387702 0.503809 13 H -0.001294 0.002908 -0.050528 0.002267 0.391223 -0.023223 14 C -0.000049 0.000080 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 -0.000064 16 H 0.000000 0.000004 -0.055068 0.002328 -0.001964 0.000080 13 14 15 16 1 C -0.001258 0.000696 0.000006 0.000027 2 H 0.001946 0.000060 0.000001 0.000028 3 C 0.000080 -0.000064 0.000004 0.000000 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041199 0.000848 -0.000071 0.000001 7 H -0.001294 -0.000049 0.000001 0.000000 8 H 0.002908 0.000080 0.000001 0.000004 9 C -0.050528 0.549010 -0.051146 -0.055068 10 H 0.002267 -0.040205 -0.002165 0.002328 11 C 0.391223 -0.078349 0.002631 -0.001964 12 H -0.023223 0.000533 -0.000064 0.000080 13 H 0.501006 0.001954 0.000056 0.002358 14 C 0.001954 5.187657 0.396374 0.399978 15 H 0.000056 0.396374 0.467188 -0.021818 16 H 0.002358 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224009 8 H 0.213698 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224009 13 H 0.213698 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1591 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1591 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2404 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9281 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1570 XYZ= 0.7346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9661 YYYY= -702.8287 ZZZZ= -250.2959 XXXY= 34.7297 XXXZ= 0.0000 YYYX= 40.9899 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1787 XXZZ= -62.3069 YYZZ= -134.0290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5281 N-N= 2.187382505006D+02 E-N=-9.757275809802D+02 KE= 2.312793222930D+02 Symmetry A KE= 1.166988418430D+02 Symmetry B KE= 1.145804804500D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|MTN113|14-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.5059135079,-0.1114423486,-0.2878786211|H,-1.5095 176586,-0.2165409379,-1.3595592927|C,-2.1466764297,-0.9878352064,0.455 3038797|H,-2.6807814806,-1.812921336,0.0241403592|H,-2.1621586147,-0.9 188121458,1.527565271|C,-0.7375136667,1.0735791484,0.2414805645|H,-1.2 109489751,1.9903753914,-0.1003088586|H,-0.7640836198,1.0782331221,1.32 60921408|C,1.506051381,-0.1095471866,0.2878841399|H,1.5097868285,-0.21 45916972,1.3595696639|C,0.7361713595,1.0744887493,-0.2415297501|H,1.20 84606655,1.991891662,0.1002173191|H,0.7627355076,1.079125831,-1.326141 541|C,2.1479089591,-0.9851729878,-0.4552579047|H,2.683044603,-1.809571 1457,-0.0240562956|H,2.1633049121,-0.9161801543,-1.527522483||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=5.526e-009|RMSF=4.909e- 006|Dipole=-0.0000935,0.1497282,-0.0000035|Quadrupole=-2.2104407,0.327 0566,1.8833841,-0.0015846,0.0337306,0.000057|PG=C02 [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:31:51 2015.