Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-345.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 369. 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: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=OJA_Chair_TS_bond_freeze_2_berny.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Chair TS Bond Freeze 2 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44736 0.00666 -0.30937 H -1.80729 0.00192 -1.32338 C -1.07054 -1.21204 0.2529 H -1.37121 -2.12977 -0.21772 H -0.92167 -1.27707 1.31391 C -1.10733 1.20572 0.25314 H -0.89751 1.27361 1.30232 H -1.37355 2.12958 -0.22504 C 1.44737 0.00662 0.30938 H 1.80734 0.00185 1.32338 C 1.10735 1.20569 -0.25313 H 1.37364 2.12955 0.22502 H 0.89751 1.27363 -1.30231 C 1.07052 -1.21206 -0.25292 H 0.92157 -1.27702 -1.31391 H 1.37116 -2.12977 0.21772 Add virtual bond connecting atoms C11 and C6 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.394 estimate D2E/DX2 ! ! R3 R(1,6) 1.3674 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0734 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0721 estimate D2E/DX2 ! ! R8 R(6,8) 1.0738 estimate D2E/DX2 ! ! R9 R(6,11) 2.2718 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3674 estimate D2E/DX2 ! ! R12 R(9,14) 1.394 estimate D2E/DX2 ! ! R13 R(11,12) 1.0738 estimate D2E/DX2 ! ! R14 R(11,13) 1.0721 estimate D2E/DX2 ! ! R15 R(14,15) 1.0734 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8181 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.3406 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.2395 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.635 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.2841 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.8072 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.8403 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.8836 estimate D2E/DX2 ! ! A9 A(5,3,14) 95.2951 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.4491 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.6377 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.6691 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.4567 estimate D2E/DX2 ! ! A14 A(7,6,11) 91.5638 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.19 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.3421 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.8183 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.2381 estimate D2E/DX2 ! ! A19 A(6,11,9) 98.67 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.1932 estimate D2E/DX2 ! ! A21 A(6,11,13) 91.5633 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.6378 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.451 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.4535 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.8075 estimate D2E/DX2 ! ! A26 A(3,14,15) 95.2912 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.8829 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.2829 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.6327 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.846 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -15.4495 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -166.2778 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 91.9327 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.2299 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.4016 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -73.3879 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 170.0784 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 12.0046 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.9342 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -24.6743 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 177.252 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.3132 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.9591 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.0056 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.605 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.6076 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.6429 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.7465 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0078 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 173.0275 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.6381 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9956 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8681 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.1363 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.1345 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.738 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.7335 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8669 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.2606 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.7349 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.9359 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 12.0074 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 170.0763 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.3131 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.2564 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -24.6747 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 91.9349 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -166.2804 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -15.4459 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -73.3875 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.3972 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 179.2318 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447356 0.006658 -0.309372 2 1 0 -1.807290 0.001920 -1.323380 3 6 0 -1.070544 -1.212044 0.252898 4 1 0 -1.371205 -2.129768 -0.217717 5 1 0 -0.921671 -1.277070 1.313906 6 6 0 -1.107333 1.205719 0.253139 7 1 0 -0.897508 1.273612 1.302318 8 1 0 -1.373546 2.129579 -0.225042 9 6 0 1.447365 0.006620 0.309380 10 1 0 1.807337 0.001851 1.323376 11 6 0 1.107348 1.205691 -0.253127 12 1 0 1.373637 2.129550 0.225018 13 1 0 0.897515 1.273625 -1.302307 14 6 0 1.070519 -1.212061 -0.252916 15 1 0 0.921573 -1.277019 -1.313911 16 1 0 1.371156 -2.129774 0.217719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.394048 2.121592 0.000000 4 H 2.139746 2.440646 1.074287 0.000000 5 H 2.135260 3.061930 1.073373 1.809708 0.000000 6 C 1.367399 2.103445 2.418043 3.378876 2.706278 7 H 2.122510 3.056009 2.703647 3.757378 2.550823 8 H 2.125877 2.433395 3.389201 4.259354 3.765344 9 C 2.960112 3.641251 2.797892 3.575797 2.875634 10 H 3.641279 4.480049 3.301767 4.125760 3.013837 11 C 2.822651 3.330109 3.293133 4.155691 3.568840 12 H 3.570749 4.128274 4.140175 5.086449 4.249609 13 H 2.844212 2.988921 3.531355 4.231608 4.081673 14 C 2.797885 3.301731 2.200000 2.608724 2.535346 15 H 2.875543 3.013712 2.535279 2.680606 3.209824 16 H 3.575776 4.125727 2.608710 2.776716 2.680632 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.073799 1.814420 0.000000 9 C 2.822673 2.844226 3.570729 0.000000 10 H 3.330166 2.988981 4.128298 1.076006 0.000000 11 C 2.271809 2.538399 2.647489 1.367405 2.103468 12 H 2.647540 2.655429 2.783805 2.125884 2.433431 13 H 2.538392 3.163254 2.655348 2.122539 3.056043 14 C 3.293143 3.531353 4.140144 1.394050 2.121598 15 H 3.568765 4.081595 4.249484 2.135243 3.061922 16 H 4.155680 4.231575 5.086405 2.139718 2.440605 11 12 13 14 15 11 C 0.000000 12 H 1.073800 0.000000 13 H 1.072112 1.814393 0.000000 14 C 2.418033 3.389199 2.703662 0.000000 15 H 2.706220 3.765286 2.550784 1.073366 0.000000 16 H 3.378849 4.259331 3.757385 1.074280 1.809754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447356 -0.006658 -0.309372 2 1 0 1.807290 -0.001920 -1.323380 3 6 0 1.070544 1.212044 0.252898 4 1 0 1.371205 2.129768 -0.217717 5 1 0 0.921671 1.277070 1.313906 6 6 0 1.107333 -1.205719 0.253139 7 1 0 0.897508 -1.273612 1.302318 8 1 0 1.373546 -2.129579 -0.225042 9 6 0 -1.447365 -0.006620 0.309380 10 1 0 -1.807337 -0.001851 1.323376 11 6 0 -1.107348 -1.205691 -0.253127 12 1 0 -1.373637 -2.129550 0.225018 13 1 0 -0.897515 -1.273625 -1.302307 14 6 0 -1.070519 1.212061 -0.252916 15 1 0 -0.921573 1.277019 -1.313911 16 1 0 -1.371156 2.129774 0.217719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541534 3.5914153 2.3000484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8751568456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614191032 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17297 -11.17227 -11.16739 -11.16662 -11.15362 Alpha occ. eigenvalues -- -11.15360 -1.08765 -1.04068 -0.93771 -0.88070 Alpha occ. eigenvalues -- -0.75711 -0.74714 -0.65281 -0.63782 -0.60271 Alpha occ. eigenvalues -- -0.57996 -0.52972 -0.51443 -0.50296 -0.49495 Alpha occ. eigenvalues -- -0.47859 -0.30719 -0.29536 Alpha virt. eigenvalues -- 0.15053 0.17343 0.28209 0.28798 0.31398 Alpha virt. eigenvalues -- 0.31629 0.32693 0.32964 0.37656 0.38212 Alpha virt. eigenvalues -- 0.38720 0.38778 0.41684 0.53964 0.54003 Alpha virt. eigenvalues -- 0.58397 0.58842 0.87253 0.87780 0.88822 Alpha virt. eigenvalues -- 0.93186 0.98357 1.00092 1.05701 1.07019 Alpha virt. eigenvalues -- 1.07067 1.08081 1.11402 1.13443 1.17760 Alpha virt. eigenvalues -- 1.23833 1.30020 1.30478 1.31729 1.34026 Alpha virt. eigenvalues -- 1.34817 1.38064 1.40309 1.40869 1.43318 Alpha virt. eigenvalues -- 1.46169 1.51378 1.60640 1.64068 1.66205 Alpha virt. eigenvalues -- 1.75615 1.85092 1.96596 2.22077 2.25628 Alpha virt. eigenvalues -- 2.63745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268664 0.405524 0.418684 -0.045740 -0.051603 0.462954 2 H 0.405524 0.463319 -0.040090 -0.002094 0.002159 -0.041200 3 C 0.418684 -0.040090 5.293741 0.388861 0.395357 -0.104552 4 H -0.045740 -0.002094 0.388861 0.473003 -0.023750 0.003055 5 H -0.051603 0.002159 0.395357 -0.023750 0.471768 0.000741 6 C 0.462954 -0.041200 -0.104552 0.003055 0.000741 5.293135 7 H -0.052172 0.002199 0.000401 -0.000010 0.001801 0.398702 8 H -0.047032 -0.002111 0.002953 -0.000057 -0.000014 0.391042 9 C -0.035418 0.000025 -0.035374 0.000489 -0.003024 -0.030938 10 H 0.000025 0.000003 0.000216 -0.000007 0.000232 0.000042 11 C -0.030939 0.000042 -0.016056 0.000120 0.000301 0.066443 12 H 0.000404 -0.000005 0.000098 0.000000 -0.000004 -0.004414 13 H -0.003529 0.000252 0.000279 -0.000004 0.000003 -0.009474 14 C -0.035376 0.000216 0.126944 -0.007481 -0.011459 -0.016056 15 H -0.003025 0.000232 -0.011461 -0.000171 0.000474 0.000301 16 H 0.000489 -0.000007 -0.007480 0.000012 -0.000170 0.000120 7 8 9 10 11 12 1 C -0.052172 -0.047032 -0.035418 0.000025 -0.030939 0.000404 2 H 0.002199 -0.002111 0.000025 0.000003 0.000042 -0.000005 3 C 0.000401 0.002953 -0.035374 0.000216 -0.016056 0.000098 4 H -0.000010 -0.000057 0.000489 -0.000007 0.000120 0.000000 5 H 0.001801 -0.000014 -0.003024 0.000232 0.000301 -0.000004 6 C 0.398702 0.391042 -0.030938 0.000042 0.066443 -0.004414 7 H 0.466434 -0.023355 -0.003529 0.000252 -0.009473 -0.000218 8 H -0.023355 0.469176 0.000404 -0.000005 -0.004415 -0.000049 9 C -0.003529 0.000404 5.268664 0.405525 0.462957 -0.047031 10 H 0.000252 -0.000005 0.405525 0.463312 -0.041196 -0.002111 11 C -0.009473 -0.004415 0.462957 -0.041196 5.293131 0.391040 12 H -0.000218 -0.000049 -0.047031 -0.002111 0.391040 0.469184 13 H 0.000450 -0.000218 -0.052168 0.002199 0.398701 -0.023359 14 C 0.000279 0.000098 0.418677 -0.040090 -0.104555 0.002953 15 H 0.000003 -0.000004 -0.051605 0.002159 0.000741 -0.000014 16 H -0.000004 0.000000 -0.045744 -0.002093 0.003055 -0.000057 13 14 15 16 1 C -0.003529 -0.035376 -0.003025 0.000489 2 H 0.000252 0.000216 0.000232 -0.000007 3 C 0.000279 0.126944 -0.011461 -0.007480 4 H -0.000004 -0.007481 -0.000171 0.000012 5 H 0.000003 -0.011459 0.000474 -0.000170 6 C -0.009474 -0.016056 0.000301 0.000120 7 H 0.000450 0.000279 0.000003 -0.000004 8 H -0.000218 0.000098 -0.000004 0.000000 9 C -0.052168 0.418677 -0.051605 -0.045744 10 H 0.002199 -0.040090 0.002159 -0.002093 11 C 0.398701 -0.104555 0.000741 0.003055 12 H -0.023359 0.002953 -0.000014 -0.000057 13 H 0.466441 0.000401 0.001801 -0.000010 14 C 0.000401 5.293747 0.395360 0.388863 15 H 0.001801 0.395360 0.471753 -0.023743 16 H -0.000010 0.388863 -0.023743 0.472993 Mulliken charges: 1 1 C -0.251908 2 H 0.211534 3 C -0.412521 4 H 0.213774 5 H 0.217189 6 C -0.409902 7 H 0.218241 8 H 0.213589 9 C -0.251910 10 H 0.211537 11 C -0.409898 12 H 0.213584 13 H 0.218237 14 C -0.412523 15 H 0.217198 16 H 0.213778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040374 3 C 0.018442 6 C 0.021927 9 C -0.040373 11 C 0.021924 14 C 0.018453 Electronic spatial extent (au): = 600.2981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8722 YY= -35.6402 ZZ= -36.5746 XY= 0.0001 XZ= -1.8977 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1765 YY= 3.0555 ZZ= 2.1210 XY= 0.0001 XZ= -1.8977 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.5766 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6230 XXZ= 0.0005 XZZ= 0.0000 YZZ= -0.0417 YYZ= 0.0000 XYZ= 0.1422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.1258 YYYY= -308.0585 ZZZZ= -87.1896 XXXY= 0.0011 XXXZ= -13.7388 YYYX= 0.0008 YYYZ= 0.0016 ZZZX= -2.6102 ZZZY= 0.0004 XXYY= -117.5282 XXZZ= -79.9307 YYZZ= -68.7980 XXYZ= 0.0007 YYXZ= -4.1544 ZZXY= 0.0000 N-N= 2.268751568456D+02 E-N=-9.920066938240D+02 KE= 2.310959403344D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024037 0.000027464 -0.000026325 2 1 0.000002097 -0.000000178 -0.000000141 3 6 0.022092263 -0.000051844 -0.005188496 4 1 0.000004804 0.000009593 0.000002013 5 1 -0.000003986 0.000020948 0.000004536 6 6 0.003668864 0.000005510 -0.000844634 7 1 0.000005685 -0.000005432 0.000004664 8 1 0.000012335 -0.000005383 0.000000136 9 6 0.000020582 0.000030312 0.000016844 10 1 -0.000003244 0.000001993 -0.000001757 11 6 -0.003661724 0.000009497 0.000844432 12 1 -0.000015436 -0.000006201 0.000004274 13 1 -0.000005446 -0.000011919 -0.000000796 14 6 -0.022098110 -0.000039055 0.005201798 15 1 0.000008934 0.000013275 -0.000008037 16 1 -0.000003581 0.000001419 -0.000008510 ------------------------------------------------------------------- Cartesian Forces: Max 0.022098110 RMS 0.004696361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021369179 RMS 0.002392833 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071729 RMS(Int)= 0.00014027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446732 0.006628 -0.309458 2 1 0 -1.806709 0.001844 -1.323450 3 6 0 -1.069347 -1.212001 0.252610 4 1 0 -1.369732 -2.129771 -0.218092 5 1 0 -0.920428 -1.277050 1.313611 6 6 0 -1.107221 1.205750 0.253219 7 1 0 -0.897353 1.273630 1.302389 8 1 0 -1.373761 2.129573 -0.224852 9 6 0 1.446742 0.006591 0.309466 10 1 0 1.806757 0.001775 1.323446 11 6 0 1.107236 1.205723 -0.253206 12 1 0 1.373852 2.129544 0.224829 13 1 0 0.897360 1.273644 -1.302378 14 6 0 1.069322 -1.212018 -0.252628 15 1 0 0.920329 -1.276999 -1.313615 16 1 0 1.369683 -2.129777 0.218094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.394058 2.121577 0.000000 4 H 2.139738 2.440604 1.074287 0.000000 5 H 2.135223 3.061887 1.073373 1.809729 0.000000 6 C 1.367394 2.103463 2.418048 3.378867 2.706219 7 H 2.122537 3.056043 2.703698 3.757412 2.550810 8 H 2.125883 2.433432 3.389212 4.259351 3.765297 9 C 2.958928 3.640244 2.796230 3.574197 2.873940 10 H 3.640273 4.479196 3.300290 4.124307 3.012146 11 C 2.822011 3.329538 3.292226 4.154771 3.567982 12 H 3.570424 4.127983 4.139555 5.085783 4.249005 13 H 2.843587 2.988295 3.530490 4.230675 4.080906 14 C 2.796222 3.300254 2.197538 2.606232 2.533069 15 H 2.873849 3.012021 2.533002 2.678016 3.207912 16 H 3.574175 4.124274 2.606218 2.773924 2.678041 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.073799 1.814406 0.000000 9 C 2.822033 2.843601 3.570404 0.000000 10 H 3.329596 2.988356 4.128007 1.076006 0.000000 11 C 2.271626 2.538281 2.647574 1.367400 2.103486 12 H 2.647626 2.655578 2.784167 2.125890 2.433468 13 H 2.538274 3.163196 2.655498 2.122566 3.056077 14 C 3.292237 3.530487 4.139524 1.394060 2.121583 15 H 3.567908 4.080828 4.248880 2.135206 3.061880 16 H 4.154759 4.230642 5.085739 2.139709 2.440563 11 12 13 14 15 11 C 0.000000 12 H 1.073800 0.000000 13 H 1.072112 1.814379 0.000000 14 C 2.418038 3.389210 2.703713 0.000000 15 H 2.706161 3.765239 2.550771 1.073366 0.000000 16 H 3.378840 4.259328 3.757419 1.074280 1.809774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446732 -0.006618 -0.309458 2 1 0 1.806709 -0.001834 -1.323450 3 6 0 1.069347 1.212011 0.252610 4 1 0 1.369732 2.129780 -0.218092 5 1 0 0.920428 1.277060 1.313611 6 6 0 1.107221 -1.205740 0.253219 7 1 0 0.897353 -1.273621 1.302389 8 1 0 1.373761 -2.129563 -0.224852 9 6 0 -1.446742 -0.006581 0.309466 10 1 0 -1.806757 -0.001765 1.323446 11 6 0 -1.107236 -1.205713 -0.253206 12 1 0 -1.373852 -2.129534 0.224829 13 1 0 -0.897360 -1.273634 -1.302378 14 6 0 -1.069322 1.212028 -0.252628 15 1 0 -0.920329 1.277008 -1.313615 16 1 0 -1.369683 2.129786 0.218094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542494 3.5947113 2.3013908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9140309544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614297752 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146252 0.000299466 -0.000022061 2 1 0.000003620 0.000007698 -0.000001596 3 6 0.022299040 -0.000177826 -0.005133678 4 1 -0.000040207 0.000008085 0.000022213 5 1 -0.000082693 0.000008986 0.000021919 6 6 0.003483698 -0.000132507 -0.000887895 7 1 0.000018949 -0.000008281 -0.000001219 8 1 0.000026282 -0.000004939 -0.000010503 9 6 0.000142791 0.000302310 0.000012590 10 1 -0.000004766 0.000009869 -0.000000305 11 6 -0.003476554 -0.000128520 0.000887688 12 1 -0.000029381 -0.000005756 0.000014913 13 1 -0.000018714 -0.000014765 0.000005087 14 6 -0.022304890 -0.000165039 0.005146984 15 1 0.000087649 0.000001310 -0.000025427 16 1 0.000041428 -0.000000091 -0.000028711 ------------------------------------------------------------------- Cartesian Forces: Max 0.022304890 RMS 0.004729650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021318611 RMS 0.002385171 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072107 RMS(Int)= 0.00014001 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446718 0.006687 -0.309458 2 1 0 -1.806698 0.001996 -1.323449 3 6 0 -1.070431 -1.212087 0.252979 4 1 0 -1.371410 -2.129765 -0.217522 5 1 0 -0.921510 -1.277091 1.313982 6 6 0 -1.106133 1.205687 0.252859 7 1 0 -0.896259 1.273593 1.302027 8 1 0 -1.372063 2.129584 -0.225408 9 6 0 1.446728 0.006650 0.309466 10 1 0 1.806746 0.001927 1.323446 11 6 0 1.106149 1.205660 -0.252847 12 1 0 1.372153 2.129555 0.225385 13 1 0 0.896266 1.273606 -1.302016 14 6 0 1.070406 -1.212105 -0.252997 15 1 0 0.921411 -1.277039 -1.313986 16 1 0 1.371361 -2.129772 0.217525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.394037 2.121607 0.000000 4 H 2.139756 2.440688 1.074287 0.000000 5 H 2.135296 3.061971 1.073373 1.809688 0.000000 6 C 1.367406 2.103429 2.418038 3.378886 2.706336 7 H 2.122484 3.055975 2.703598 3.757345 2.550837 8 H 2.125871 2.433359 3.389190 4.259357 3.765389 9 C 2.958901 3.640222 2.797249 3.575456 2.874994 10 H 3.640251 4.479178 3.301193 4.125454 3.013197 11 C 2.820970 3.328615 3.292243 4.155070 3.567969 12 H 3.569126 4.126802 4.139270 5.085776 4.248667 13 H 2.842504 2.987217 3.530521 4.231007 4.080908 14 C 2.797241 3.301157 2.199817 2.608798 2.535227 15 H 2.874903 3.013072 2.535160 2.680747 3.209763 16 H 3.575435 4.125421 2.608783 2.777059 2.680772 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.073799 1.814433 0.000000 9 C 2.820991 2.842518 3.569106 0.000000 10 H 3.328672 2.987278 4.126826 1.076006 0.000000 11 C 2.269346 2.536117 2.644980 1.367412 2.103451 12 H 2.645032 2.652834 2.780995 2.125878 2.433395 13 H 2.536110 3.161359 2.652753 2.122513 3.056009 14 C 3.292253 3.530519 4.139239 1.394039 2.121613 15 H 3.567895 4.080831 4.248542 2.135279 3.061964 16 H 4.155058 4.230973 5.085732 2.139727 2.440648 11 12 13 14 15 11 C 0.000000 12 H 1.073800 0.000000 13 H 1.072112 1.814407 0.000000 14 C 2.418029 3.389187 2.703613 0.000000 15 H 2.706278 3.765331 2.550798 1.073366 0.000000 16 H 3.378859 4.259334 3.757353 1.074280 1.809733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446718 -0.006697 -0.309458 2 1 0 1.806698 -0.002006 -1.323449 3 6 0 1.070431 1.212078 0.252979 4 1 0 1.371410 2.129756 -0.217522 5 1 0 0.921510 1.277081 1.313982 6 6 0 1.106133 -1.205697 0.252859 7 1 0 0.896259 -1.273602 1.302027 8 1 0 1.372062 -2.129594 -0.225408 9 6 0 -1.446728 -0.006660 0.309466 10 1 0 -1.806746 -0.001937 1.323446 11 6 0 -1.106149 -1.205670 -0.252847 12 1 0 -1.372154 -2.129565 0.225385 13 1 0 -0.896266 -1.273616 -1.302016 14 6 0 -1.070406 1.212095 -0.252997 15 1 0 -0.921411 1.277030 -1.313986 16 1 0 -1.371361 2.129762 0.217525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541819 3.5947885 2.3014089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9137105418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.614216253 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150233 -0.000226313 -0.000017282 2 1 0.000005832 -0.000007529 -0.000002019 3 6 0.021912052 0.000078065 -0.005229225 4 1 0.000020443 0.000009899 -0.000010514 5 1 0.000009496 0.000026116 -0.000000622 6 6 0.003821426 0.000119479 -0.000783475 7 1 -0.000070838 0.000005059 0.000021031 8 1 -0.000021030 -0.000004090 0.000016067 9 6 0.000146767 -0.000223464 0.000007799 10 1 -0.000006980 -0.000005357 0.000000118 11 6 -0.003814277 0.000123459 0.000783278 12 1 0.000017920 -0.000004912 -0.000011658 13 1 0.000071081 -0.000001430 -0.000017165 14 6 -0.021917896 0.000090850 0.005242528 15 1 -0.000004545 0.000018441 -0.000002877 16 1 -0.000019220 0.000001728 0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.021917896 RMS 0.004668030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021220876 RMS 0.002375544 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04614 0.00782 0.01513 0.01771 0.02376 Eigenvalues --- 0.02414 0.03562 0.04710 0.05969 0.06073 Eigenvalues --- 0.06148 0.06347 0.06674 0.07067 0.07351 Eigenvalues --- 0.07910 0.07927 0.08068 0.08220 0.08277 Eigenvalues --- 0.08902 0.09374 0.11127 0.13818 0.15254 Eigenvalues --- 0.15537 0.16899 0.22049 0.36481 0.36481 Eigenvalues --- 0.36694 0.36695 0.36754 0.36754 0.36807 Eigenvalues --- 0.36809 0.36965 0.36965 0.43803 0.46320 Eigenvalues --- 0.49995 0.50911 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A19 1 0.65212 -0.58399 -0.11488 -0.11488 0.11123 A12 R12 R2 D39 D1 1 0.11123 -0.09245 -0.09245 0.09081 0.09081 RFO step: Lambda0=3.213671794D-03 Lambda=-8.91136758D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.02559391 RMS(Int)= 0.00781073 Iteration 2 RMS(Cart)= 0.01087946 RMS(Int)= 0.00024032 Iteration 3 RMS(Cart)= 0.00002407 RMS(Int)= 0.00023992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00012 0.00012 2.03347 R2 2.63437 0.00010 0.00000 -0.01292 -0.01290 2.62147 R3 2.58401 -0.00004 0.00000 0.01455 0.01453 2.59854 R4 2.03011 -0.00001 0.00000 0.00032 0.00032 2.03043 R5 2.02838 0.00000 0.00000 -0.00028 -0.00028 2.02810 R6 4.15740 -0.02137 0.00000 -0.09245 -0.09244 4.06496 R7 2.02599 0.00001 0.00000 0.00015 0.00015 2.02613 R8 2.02919 -0.00001 0.00000 0.00042 0.00042 2.02960 R9 4.29310 -0.00509 0.00000 -0.27583 -0.27584 4.01726 R10 2.03336 0.00000 0.00000 0.00012 0.00012 2.03347 R11 2.58402 -0.00005 0.00000 0.01454 0.01452 2.59854 R12 2.63437 0.00010 0.00000 -0.01292 -0.01290 2.62147 R13 2.02919 -0.00001 0.00000 0.00042 0.00042 2.02961 R14 2.02600 0.00000 0.00000 0.00014 0.00014 2.02614 R15 2.02837 0.00001 0.00000 -0.00028 -0.00028 2.02809 R16 2.03009 -0.00001 0.00000 0.00032 0.00032 2.03042 A1 2.05631 -0.00014 0.00000 0.00208 0.00204 2.05835 A2 2.06543 0.00015 0.00000 0.00305 0.00299 2.06842 A3 2.13348 0.00000 0.00000 -0.01225 -0.01261 2.12087 A4 2.08802 -0.00011 0.00000 -0.00213 -0.00211 2.08591 A5 2.08190 -0.00029 0.00000 0.00109 0.00102 2.08292 A6 1.74196 0.00166 0.00000 -0.00173 -0.00155 1.74041 A7 2.00434 0.00014 0.00000 -0.00065 -0.00064 2.00370 A8 1.74330 -0.00103 0.00000 0.00740 0.00732 1.75061 A9 1.66321 -0.00017 0.00000 -0.00205 -0.00210 1.66112 A10 2.10223 0.00021 0.00000 -0.00796 -0.00917 2.09307 A11 2.10553 0.00007 0.00000 -0.00743 -0.00792 2.09761 A12 1.72210 -0.00165 0.00000 0.03235 0.03249 1.75459 A13 2.01510 -0.00009 0.00000 -0.00760 -0.00812 2.00698 A14 1.59809 0.00018 0.00000 0.02725 0.02734 1.62543 A15 1.71374 0.00104 0.00000 0.00219 0.00222 1.71595 A16 2.06546 0.00014 0.00000 0.00304 0.00297 2.06843 A17 2.05632 -0.00015 0.00000 0.00208 0.00204 2.05835 A18 2.13346 0.00000 0.00000 -0.01223 -0.01260 2.12086 A19 1.72212 -0.00165 0.00000 0.03234 0.03249 1.75460 A20 1.71379 0.00104 0.00000 0.00217 0.00220 1.71599 A21 1.59808 0.00018 0.00000 0.02726 0.02734 1.62542 A22 2.10553 0.00007 0.00000 -0.00742 -0.00792 2.09761 A23 2.10227 0.00020 0.00000 -0.00798 -0.00918 2.09308 A24 2.01504 -0.00009 0.00000 -0.00758 -0.00810 2.00694 A25 1.74197 0.00166 0.00000 -0.00173 -0.00155 1.74041 A26 1.66314 -0.00017 0.00000 -0.00203 -0.00208 1.66107 A27 1.74329 -0.00103 0.00000 0.00740 0.00732 1.75061 A28 2.08188 -0.00029 0.00000 0.00110 0.00103 2.08291 A29 2.08798 -0.00011 0.00000 -0.00211 -0.00209 2.08589 A30 2.00444 0.00014 0.00000 -0.00069 -0.00068 2.00376 D1 -0.26964 -0.00046 0.00000 -0.00405 -0.00406 -0.27370 D2 -2.90210 0.00007 0.00000 -0.00019 -0.00014 -2.90224 D3 1.60453 -0.00065 0.00000 0.00297 0.00299 1.60752 D4 3.12815 -0.00047 0.00000 0.02738 0.02730 -3.12773 D5 0.49570 0.00006 0.00000 0.03124 0.03122 0.52692 D6 -1.28086 -0.00066 0.00000 0.03440 0.03435 -1.24651 D7 2.96843 0.00009 0.00000 -0.03479 -0.03461 2.93382 D8 0.20952 -0.00046 0.00000 0.03682 0.03669 0.24621 D9 -1.62201 -0.00066 0.00000 0.01538 0.01537 -1.60664 D10 -0.43065 0.00006 0.00000 -0.06653 -0.06629 -0.49694 D11 3.09363 -0.00049 0.00000 0.00509 0.00500 3.09863 D12 1.26210 -0.00069 0.00000 -0.01636 -0.01631 1.24579 D13 0.95922 -0.00013 0.00000 0.00549 0.00539 0.96460 D14 -1.15201 -0.00014 0.00000 0.00524 0.00518 -1.14684 D15 3.09979 -0.00005 0.00000 0.00504 0.00499 3.10478 D16 3.09984 -0.00005 0.00000 0.00501 0.00497 3.10481 D17 0.98861 -0.00006 0.00000 0.00476 0.00476 0.99337 D18 -1.04277 0.00004 0.00000 0.00456 0.00457 -1.03820 D19 -1.15205 -0.00014 0.00000 0.00525 0.00519 -1.14686 D20 3.01990 -0.00015 0.00000 0.00500 0.00499 3.02489 D21 0.98852 -0.00005 0.00000 0.00480 0.00480 0.99332 D22 -0.95985 -0.00017 0.00000 -0.00068 -0.00090 -0.96076 D23 -3.10438 -0.00009 0.00000 -0.00224 -0.00239 -3.10677 D24 1.15430 -0.00013 0.00000 0.00052 0.00064 1.15494 D25 1.15426 -0.00013 0.00000 0.00054 0.00066 1.15493 D26 -0.99026 -0.00004 0.00000 -0.00102 -0.00082 -0.99109 D27 -3.01477 -0.00009 0.00000 0.00174 0.00221 -3.01256 D28 -3.10436 -0.00009 0.00000 -0.00224 -0.00239 -3.10675 D29 1.03429 0.00000 0.00000 -0.00380 -0.00387 1.03042 D30 -0.99021 -0.00005 0.00000 -0.00104 -0.00084 -0.99105 D31 -1.62204 -0.00066 0.00000 0.01538 0.01538 -1.60666 D32 0.20957 -0.00046 0.00000 0.03680 0.03667 0.24624 D33 2.96839 0.00009 0.00000 -0.03478 -0.03460 2.93379 D34 1.26210 -0.00069 0.00000 -0.01636 -0.01632 1.24578 D35 3.09371 -0.00049 0.00000 0.00506 0.00498 3.09868 D36 -0.43066 0.00006 0.00000 -0.06653 -0.06629 -0.49694 D37 1.60457 -0.00065 0.00000 0.00296 0.00298 1.60755 D38 -2.90214 0.00007 0.00000 -0.00017 -0.00012 -2.90226 D39 -0.26958 -0.00046 0.00000 -0.00407 -0.00408 -0.27366 D40 -1.28085 -0.00066 0.00000 0.03440 0.03435 -1.24650 D41 0.49563 0.00006 0.00000 0.03127 0.03125 0.52687 D42 3.12818 -0.00047 0.00000 0.02737 0.02729 -3.12771 Item Value Threshold Converged? Maximum Force 0.021369 0.000450 NO RMS Force 0.002393 0.000300 NO Maximum Displacement 0.135148 0.001800 NO RMS Displacement 0.035271 0.001200 NO Predicted change in Energy=-2.639267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420898 0.003508 -0.313968 2 1 0 -1.784565 -0.002160 -1.326706 3 6 0 -1.046375 -1.207843 0.248827 4 1 0 -1.354669 -2.125713 -0.216923 5 1 0 -0.893686 -1.270202 1.309302 6 6 0 -1.035816 1.202418 0.238473 7 1 0 -0.853187 1.271426 1.292732 8 1 0 -1.304676 2.127189 -0.236954 9 6 0 1.420905 0.003472 0.313970 10 1 0 1.784599 -0.002219 1.326697 11 6 0 1.035836 1.202395 -0.238459 12 1 0 1.304752 2.127162 0.236946 13 1 0 0.853201 1.271429 -1.292718 14 6 0 1.046348 -1.207864 -0.248842 15 1 0 0.893608 -1.270177 -1.309308 16 1 0 1.354619 -2.125733 0.216916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076069 0.000000 3 C 1.387220 2.116814 0.000000 4 H 2.132461 2.434319 1.074455 0.000000 5 H 2.129624 3.057799 1.073224 1.809355 0.000000 6 C 1.375088 2.112207 2.410307 3.374243 2.698282 7 H 2.124005 3.057931 2.697005 3.751146 2.542005 8 H 2.128253 2.439668 3.380110 4.253244 3.755275 9 C 2.910352 3.600956 2.749363 3.538232 2.823165 10 H 3.600976 4.447413 3.260329 4.092309 2.963325 11 C 2.734698 3.254212 3.222157 4.097716 3.497478 12 H 3.498940 4.064837 4.080465 5.036414 4.186306 13 H 2.781565 2.929333 3.483036 4.191969 4.035097 14 C 2.749358 3.260304 2.151084 2.570671 2.489062 15 H 2.823104 2.963238 2.489016 2.641969 3.170416 16 H 3.538220 4.092286 2.570664 2.743804 2.641991 6 7 8 9 10 6 C 0.000000 7 H 1.072183 0.000000 8 H 1.074019 1.810003 0.000000 9 C 2.734711 2.781578 3.498926 0.000000 10 H 3.254247 2.929376 4.064850 1.076068 0.000000 11 C 2.125842 2.432637 2.516594 1.375090 2.112216 12 H 2.516627 2.550230 2.652112 2.128258 2.439687 13 H 2.432631 3.097791 2.550176 2.124017 3.057943 14 C 3.222165 3.483040 4.080446 1.387222 2.116818 15 H 3.497432 4.035053 4.186227 2.129614 3.057794 16 H 4.097711 4.191954 5.036387 2.132446 2.434298 11 12 13 14 15 11 C 0.000000 12 H 1.074021 0.000000 13 H 1.072186 1.809986 0.000000 14 C 2.410304 3.380112 2.697012 0.000000 15 H 2.698250 3.755243 2.541981 1.073219 0.000000 16 H 3.374229 4.253234 3.751149 1.074451 1.809383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424654 -0.003995 -0.296460 2 1 0 1.800754 0.001676 -1.304647 3 6 0 1.043233 1.207355 0.261686 4 1 0 1.357234 2.125226 -0.200232 5 1 0 0.877506 1.269711 1.320202 6 6 0 1.032804 -1.202907 0.251198 7 1 0 0.837217 -1.271917 1.303129 8 1 0 1.307495 -2.127676 -0.220887 9 6 0 -1.424660 -0.003963 0.296463 10 1 0 -1.800789 0.001726 1.304638 11 6 0 -1.032822 -1.202884 -0.251189 12 1 0 -1.307567 -2.127652 0.220869 13 1 0 -0.837229 -1.271916 -1.303121 14 6 0 -1.043208 1.207375 -0.261695 15 1 0 -0.877431 1.269690 -1.320201 16 1 0 -1.357188 2.125242 0.200236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840108 3.8025556 2.3888128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4738319611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000001 0.005480 0.000000 Ang= -0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616992104 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003023025 -0.007025436 -0.000445625 2 1 0.000140034 0.000417525 0.000065764 3 6 0.008960218 0.002156494 -0.003902306 4 1 0.000626796 -0.000421998 -0.000024044 5 1 0.000415025 -0.000293722 -0.000060333 6 6 0.009506556 0.004707339 0.000354653 7 1 -0.002411037 0.000187766 0.000925127 8 1 -0.001511980 0.000272615 0.000476632 9 6 0.003021132 -0.007025494 0.000440517 10 1 -0.000140491 0.000418192 -0.000065768 11 6 -0.009502227 0.004710692 -0.000355924 12 1 0.001509687 0.000271371 -0.000473830 13 1 0.002410963 0.000184267 -0.000923705 14 6 -0.008964163 0.002165277 0.003910919 15 1 -0.000411601 -0.000298436 0.000057844 16 1 -0.000625886 -0.000426453 0.000020079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009506556 RMS 0.003427163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009988830 RMS 0.001556965 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05419 0.00805 0.01550 0.01879 0.02386 Eigenvalues --- 0.02432 0.03566 0.04658 0.06022 0.06112 Eigenvalues --- 0.06125 0.06319 0.06817 0.07217 0.07238 Eigenvalues --- 0.07890 0.07893 0.08114 0.08161 0.08477 Eigenvalues --- 0.09014 0.09331 0.11233 0.14011 0.15090 Eigenvalues --- 0.15414 0.16909 0.22059 0.36481 0.36481 Eigenvalues --- 0.36694 0.36695 0.36754 0.36755 0.36807 Eigenvalues --- 0.36809 0.36965 0.36966 0.43690 0.46221 Eigenvalues --- 0.49979 0.50892 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.62210 -0.59400 -0.11395 -0.11395 0.10478 A6 D4 D42 D8 D32 1 0.10478 -0.09808 -0.09808 -0.09627 -0.09626 RFO step: Lambda0=7.377584094D-05 Lambda=-4.43424295D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.03052505 RMS(Int)= 0.00121069 Iteration 2 RMS(Cart)= 0.00148084 RMS(Int)= 0.00048898 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00048898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00011 0.00000 -0.00040 -0.00040 2.03307 R2 2.62147 -0.00154 0.00000 -0.00247 -0.00241 2.61906 R3 2.59854 0.00574 0.00000 0.02101 0.02094 2.61948 R4 2.03043 0.00019 0.00000 0.00161 0.00161 2.03203 R5 2.02810 0.00002 0.00000 0.00048 0.00048 2.02858 R6 4.06496 -0.00999 0.00000 -0.20997 -0.20985 3.85511 R7 2.02613 0.00051 0.00000 0.00232 0.00232 2.02845 R8 2.02960 0.00040 0.00000 0.00242 0.00242 2.03202 R9 4.01726 -0.00298 0.00000 -0.18583 -0.18595 3.83131 R10 2.03347 -0.00011 0.00000 -0.00040 -0.00040 2.03307 R11 2.59854 0.00574 0.00000 0.02100 0.02094 2.61948 R12 2.62147 -0.00154 0.00000 -0.00248 -0.00241 2.61906 R13 2.02961 0.00040 0.00000 0.00242 0.00242 2.03203 R14 2.02614 0.00051 0.00000 0.00231 0.00231 2.02845 R15 2.02809 0.00002 0.00000 0.00049 0.00049 2.02858 R16 2.03042 0.00019 0.00000 0.00161 0.00161 2.03203 A1 2.05835 0.00033 0.00000 0.00475 0.00462 2.06297 A2 2.06842 -0.00050 0.00000 -0.00480 -0.00487 2.06355 A3 2.12087 0.00009 0.00000 -0.01196 -0.01283 2.10803 A4 2.08591 0.00008 0.00000 -0.00218 -0.00227 2.08364 A5 2.08292 0.00007 0.00000 -0.00347 -0.00389 2.07903 A6 1.74041 0.00134 0.00000 0.02651 0.02685 1.76726 A7 2.00370 -0.00003 0.00000 -0.00933 -0.00938 1.99432 A8 1.75061 -0.00082 0.00000 -0.00254 -0.00273 1.74789 A9 1.66112 -0.00083 0.00000 0.00539 0.00529 1.66641 A10 2.09307 -0.00048 0.00000 -0.01483 -0.01661 2.07646 A11 2.09761 -0.00003 0.00000 -0.01200 -0.01303 2.08458 A12 1.75459 -0.00122 0.00000 0.01783 0.01794 1.77253 A13 2.00698 -0.00032 0.00000 -0.01381 -0.01580 1.99118 A14 1.62543 0.00198 0.00000 0.04774 0.04796 1.67339 A15 1.71595 0.00124 0.00000 0.02840 0.02848 1.74444 A16 2.06843 -0.00050 0.00000 -0.00481 -0.00488 2.06355 A17 2.05835 0.00033 0.00000 0.00475 0.00462 2.06297 A18 2.12086 0.00010 0.00000 -0.01195 -0.01282 2.10803 A19 1.75460 -0.00122 0.00000 0.01782 0.01793 1.77253 A20 1.71599 0.00124 0.00000 0.02837 0.02845 1.74444 A21 1.62542 0.00198 0.00000 0.04775 0.04797 1.67339 A22 2.09761 -0.00003 0.00000 -0.01201 -0.01303 2.08458 A23 2.09308 -0.00048 0.00000 -0.01484 -0.01662 2.07647 A24 2.00694 -0.00032 0.00000 -0.01379 -0.01578 1.99117 A25 1.74041 0.00134 0.00000 0.02651 0.02684 1.76726 A26 1.66107 -0.00083 0.00000 0.00543 0.00533 1.66640 A27 1.75061 -0.00082 0.00000 -0.00253 -0.00272 1.74789 A28 2.08291 0.00007 0.00000 -0.00346 -0.00388 2.07903 A29 2.08589 0.00008 0.00000 -0.00216 -0.00225 2.08364 A30 2.00376 -0.00003 0.00000 -0.00938 -0.00943 1.99433 D1 -0.27370 0.00005 0.00000 -0.02224 -0.02232 -0.29603 D2 -2.90224 -0.00019 0.00000 0.01265 0.01262 -2.88961 D3 1.60752 -0.00004 0.00000 -0.00887 -0.00890 1.59862 D4 -3.12773 0.00041 0.00000 0.02588 0.02582 -3.10191 D5 0.52692 0.00018 0.00000 0.06077 0.06077 0.58769 D6 -1.24651 0.00033 0.00000 0.03925 0.03925 -1.20727 D7 2.93382 -0.00121 0.00000 -0.05413 -0.05370 2.88012 D8 0.24621 0.00095 0.00000 0.05121 0.05072 0.29693 D9 -1.60664 0.00026 0.00000 0.00937 0.00926 -1.59738 D10 -0.49694 -0.00145 0.00000 -0.10101 -0.10035 -0.59729 D11 3.09863 0.00071 0.00000 0.00433 0.00407 3.10271 D12 1.24579 0.00002 0.00000 -0.03751 -0.03739 1.20839 D13 0.96460 -0.00006 0.00000 -0.00311 -0.00326 0.96134 D14 -1.14684 -0.00020 0.00000 -0.00643 -0.00659 -1.15342 D15 3.10478 0.00019 0.00000 0.00241 0.00237 3.10716 D16 3.10481 0.00019 0.00000 0.00239 0.00235 3.10716 D17 0.99337 0.00005 0.00000 -0.00093 -0.00097 0.99239 D18 -1.03820 0.00045 0.00000 0.00791 0.00799 -1.03021 D19 -1.14686 -0.00020 0.00000 -0.00641 -0.00657 -1.15343 D20 3.02489 -0.00034 0.00000 -0.00973 -0.00990 3.01499 D21 0.99332 0.00005 0.00000 -0.00089 -0.00094 0.99238 D22 -0.96076 0.00020 0.00000 0.00150 0.00159 -0.95916 D23 -3.10677 0.00020 0.00000 -0.00002 0.00020 -3.10657 D24 1.15494 -0.00002 0.00000 0.00128 0.00131 1.15625 D25 1.15493 -0.00001 0.00000 0.00129 0.00132 1.15624 D26 -0.99109 -0.00002 0.00000 -0.00022 -0.00007 -0.99116 D27 -3.01256 -0.00023 0.00000 0.00108 0.00103 -3.01153 D28 -3.10675 0.00020 0.00000 -0.00003 0.00019 -3.10656 D29 1.03042 0.00019 0.00000 -0.00154 -0.00121 1.02921 D30 -0.99105 -0.00002 0.00000 -0.00024 -0.00010 -0.99115 D31 -1.60666 0.00026 0.00000 0.00938 0.00927 -1.59739 D32 0.24624 0.00095 0.00000 0.05118 0.05070 0.29693 D33 2.93379 -0.00121 0.00000 -0.05411 -0.05368 2.88011 D34 1.24578 0.00002 0.00000 -0.03751 -0.03739 1.20839 D35 3.09868 0.00071 0.00000 0.00429 0.00404 3.10272 D36 -0.49694 -0.00145 0.00000 -0.10100 -0.10034 -0.59728 D37 1.60755 -0.00004 0.00000 -0.00889 -0.00892 1.59863 D38 -2.90226 -0.00019 0.00000 0.01268 0.01265 -2.88961 D39 -0.27366 0.00005 0.00000 -0.02227 -0.02236 -0.29601 D40 -1.24650 0.00033 0.00000 0.03925 0.03924 -1.20726 D41 0.52687 0.00018 0.00000 0.06081 0.06081 0.58768 D42 -3.12771 0.00041 0.00000 0.02586 0.02580 -3.10191 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.109008 0.001800 NO RMS Displacement 0.031751 0.001200 NO Predicted change in Energy=-2.436283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400509 -0.000251 -0.314831 2 1 0 -1.768023 -0.000930 -1.325968 3 6 0 -0.992689 -1.205516 0.234593 4 1 0 -1.296985 -2.126650 -0.229301 5 1 0 -0.847147 -1.273124 1.296007 6 6 0 -0.986871 1.204593 0.231718 7 1 0 -0.850346 1.273976 1.294146 8 1 0 -1.286876 2.126557 -0.233313 9 6 0 1.400509 -0.000289 0.314830 10 1 0 1.768033 -0.000989 1.325964 11 6 0 0.986897 1.204570 -0.231708 12 1 0 1.286932 2.126523 0.233323 13 1 0 0.850370 1.273968 -1.294135 14 6 0 0.992660 -1.205540 -0.234605 15 1 0 0.847106 -1.273128 -1.296018 16 1 0 1.296935 -2.126682 0.229284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.385947 2.118377 0.000000 4 H 2.130635 2.437876 1.075305 0.000000 5 H 2.126315 3.056345 1.073477 1.804834 0.000000 6 C 1.386168 2.118931 2.410119 3.377261 2.700244 7 H 2.124886 3.054916 2.700147 3.752950 2.547103 8 H 2.131401 2.439590 3.377602 4.253221 3.753667 9 C 2.870919 3.568167 2.680748 3.477637 2.763109 10 H 3.568175 4.420004 3.203680 4.041240 2.908332 11 C 2.675483 3.200034 3.153524 4.038954 3.440435 12 H 3.470732 4.036111 4.037222 4.998012 4.152251 13 H 2.765705 2.912449 3.446987 4.160433 4.009748 14 C 2.680749 3.203674 2.040039 2.467984 2.394208 15 H 2.763100 2.908313 2.394199 2.542344 3.096625 16 H 3.477639 4.041237 2.467986 2.634145 2.542350 6 7 8 9 10 6 C 0.000000 7 H 1.073409 0.000000 8 H 1.075301 1.802937 0.000000 9 C 2.675488 2.765711 3.470731 0.000000 10 H 3.200047 2.912466 4.036120 1.075855 0.000000 11 C 2.027443 2.389248 2.453591 1.386169 2.118935 12 H 2.453597 2.533798 2.615767 2.131402 2.439596 13 H 2.389246 3.097036 2.533786 2.124890 3.054920 14 C 3.153529 3.446991 4.037221 1.385947 2.118377 15 H 3.440429 4.009742 4.152238 2.126312 3.056343 16 H 4.038957 4.160435 4.998011 2.130631 2.437870 11 12 13 14 15 11 C 0.000000 12 H 1.075301 0.000000 13 H 1.073410 1.802933 0.000000 14 C 2.410118 3.377602 2.700150 0.000000 15 H 2.700237 3.753659 2.547099 1.073476 0.000000 16 H 3.377258 4.253218 3.752951 1.075304 1.804840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407888 -0.000038 -0.279991 2 1 0 1.800372 0.000655 -1.281699 3 6 0 0.986531 1.205214 0.259152 4 1 0 1.302216 2.126358 -0.197048 5 1 0 0.814701 1.272814 1.316629 6 6 0 0.980851 -1.204896 0.256124 7 1 0 0.818013 -1.274286 1.314838 8 1 0 1.292324 -2.126849 -0.201324 9 6 0 -1.407889 -0.000077 0.279991 10 1 0 -1.800383 0.000608 1.281696 11 6 0 -0.980813 -1.204923 -0.256122 12 1 0 -1.292267 -2.126886 0.201319 13 1 0 -0.817970 -1.274313 -1.314836 14 6 0 -0.986567 1.205187 -0.259153 15 1 0 -0.814729 1.272783 -1.316629 16 1 0 -1.302281 2.126318 0.197048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955261 4.0256022 2.4710984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8265136834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000001 0.005964 -0.000013 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619189122 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003629078 -0.002049942 -0.000907978 2 1 0.000125052 -0.000007172 -0.000091601 3 6 0.001357493 0.000365676 -0.000080709 4 1 -0.000420571 -0.000112693 0.000141121 5 1 -0.001043438 -0.000323454 0.000371931 6 6 0.003983568 0.001815606 0.000468701 7 1 -0.000982822 0.000311514 0.000615986 8 1 -0.000992403 0.000000320 0.000083721 9 6 0.003629094 -0.002049321 0.000906920 10 1 -0.000125432 -0.000006800 0.000091517 11 6 -0.003982582 0.001816306 -0.000469061 12 1 0.000992009 0.000000106 -0.000082994 13 1 0.000982923 0.000310593 -0.000615382 14 6 -0.001358404 0.000367537 0.000082162 15 1 0.001044047 -0.000324520 -0.000372453 16 1 0.000420546 -0.000113755 -0.000141882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983568 RMS 0.001347254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821448 RMS 0.000581065 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05479 0.00828 0.01529 0.02045 0.02398 Eigenvalues --- 0.02477 0.03557 0.04571 0.05997 0.06184 Eigenvalues --- 0.06226 0.06331 0.07040 0.07096 0.07272 Eigenvalues --- 0.07791 0.07985 0.08033 0.08418 0.08449 Eigenvalues --- 0.09182 0.09428 0.11433 0.14346 0.14850 Eigenvalues --- 0.15205 0.16958 0.22071 0.36481 0.36481 Eigenvalues --- 0.36694 0.36695 0.36754 0.36755 0.36807 Eigenvalues --- 0.36810 0.36965 0.36968 0.43600 0.46170 Eigenvalues --- 0.49957 0.50854 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 D36 1 -0.64525 0.56368 0.11681 0.11681 -0.10718 D10 D8 D32 D4 D42 1 -0.10718 0.10165 0.10164 0.10020 0.10019 RFO step: Lambda0=3.626003689D-05 Lambda=-2.71549254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00718748 RMS(Int)= 0.00008938 Iteration 2 RMS(Cart)= 0.00007021 RMS(Int)= 0.00006072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00004 0.00000 0.00013 0.00013 2.03320 R2 2.61906 0.00052 0.00000 0.00471 0.00471 2.62377 R3 2.61948 0.00282 0.00000 0.00466 0.00466 2.62414 R4 2.03203 0.00015 0.00000 0.00066 0.00066 2.03269 R5 2.02858 0.00025 0.00000 0.00097 0.00097 2.02955 R6 3.85511 0.00135 0.00000 -0.04029 -0.04029 3.81483 R7 2.02845 0.00050 0.00000 0.00165 0.00165 2.03010 R8 2.03202 0.00024 0.00000 0.00090 0.00090 2.03293 R9 3.83131 0.00035 0.00000 0.00567 0.00567 3.83698 R10 2.03307 0.00004 0.00000 0.00013 0.00013 2.03320 R11 2.61948 0.00282 0.00000 0.00466 0.00466 2.62414 R12 2.61906 0.00052 0.00000 0.00472 0.00471 2.62377 R13 2.03203 0.00024 0.00000 0.00090 0.00090 2.03293 R14 2.02845 0.00050 0.00000 0.00165 0.00165 2.03010 R15 2.02858 0.00025 0.00000 0.00097 0.00097 2.02955 R16 2.03203 0.00016 0.00000 0.00066 0.00066 2.03269 A1 2.06297 0.00021 0.00000 0.00029 0.00027 2.06324 A2 2.06355 0.00006 0.00000 -0.00081 -0.00083 2.06272 A3 2.10803 -0.00040 0.00000 -0.00471 -0.00483 2.10321 A4 2.08364 -0.00033 0.00000 -0.00522 -0.00533 2.07832 A5 2.07903 0.00002 0.00000 -0.00384 -0.00410 2.07493 A6 1.76726 0.00029 0.00000 0.01282 0.01284 1.78010 A7 1.99432 -0.00017 0.00000 -0.00679 -0.00693 1.98739 A8 1.74789 0.00029 0.00000 0.00346 0.00347 1.75136 A9 1.66641 0.00035 0.00000 0.01380 0.01381 1.68022 A10 2.07646 -0.00009 0.00000 -0.00127 -0.00137 2.07510 A11 2.08458 -0.00042 0.00000 -0.00705 -0.00711 2.07747 A12 1.77253 0.00013 0.00000 0.00275 0.00278 1.77531 A13 1.99118 -0.00013 0.00000 -0.00385 -0.00398 1.98719 A14 1.67339 0.00062 0.00000 0.00924 0.00923 1.68262 A15 1.74444 0.00047 0.00000 0.01123 0.01124 1.75568 A16 2.06355 0.00006 0.00000 -0.00082 -0.00083 2.06272 A17 2.06297 0.00021 0.00000 0.00029 0.00027 2.06324 A18 2.10803 -0.00040 0.00000 -0.00471 -0.00483 2.10321 A19 1.77253 0.00013 0.00000 0.00275 0.00278 1.77531 A20 1.74444 0.00047 0.00000 0.01123 0.01124 1.75568 A21 1.67339 0.00062 0.00000 0.00924 0.00923 1.68262 A22 2.08458 -0.00042 0.00000 -0.00705 -0.00711 2.07747 A23 2.07647 -0.00009 0.00000 -0.00128 -0.00137 2.07510 A24 1.99117 -0.00013 0.00000 -0.00384 -0.00398 1.98719 A25 1.76726 0.00029 0.00000 0.01282 0.01285 1.78010 A26 1.66640 0.00035 0.00000 0.01381 0.01382 1.68022 A27 1.74789 0.00029 0.00000 0.00345 0.00347 1.75136 A28 2.07903 0.00002 0.00000 -0.00384 -0.00410 2.07493 A29 2.08364 -0.00033 0.00000 -0.00521 -0.00532 2.07832 A30 1.99433 -0.00017 0.00000 -0.00680 -0.00694 1.98739 D1 -0.29603 -0.00038 0.00000 -0.01634 -0.01630 -0.31233 D2 -2.88961 0.00063 0.00000 0.01733 0.01728 -2.87233 D3 1.59862 0.00003 0.00000 -0.00575 -0.00576 1.59286 D4 -3.10191 0.00000 0.00000 0.00130 0.00133 -3.10058 D5 0.58769 0.00102 0.00000 0.03497 0.03491 0.62259 D6 -1.20727 0.00041 0.00000 0.01189 0.01187 -1.19540 D7 2.88012 -0.00049 0.00000 -0.00930 -0.00929 2.87084 D8 0.29693 0.00078 0.00000 0.01563 0.01560 0.31253 D9 -1.59738 0.00030 0.00000 0.00299 0.00299 -1.59440 D10 -0.59729 -0.00084 0.00000 -0.02674 -0.02670 -0.62399 D11 3.10271 0.00043 0.00000 -0.00180 -0.00182 3.10089 D12 1.20839 -0.00006 0.00000 -0.01445 -0.01443 1.19396 D13 0.96134 0.00033 0.00000 -0.00245 -0.00242 0.95892 D14 -1.15342 0.00014 0.00000 -0.00543 -0.00546 -1.15888 D15 3.10716 0.00018 0.00000 -0.00245 -0.00243 3.10473 D16 3.10716 0.00018 0.00000 -0.00246 -0.00243 3.10473 D17 0.99239 -0.00002 0.00000 -0.00543 -0.00547 0.98692 D18 -1.03021 0.00002 0.00000 -0.00245 -0.00244 -1.03265 D19 -1.15343 0.00014 0.00000 -0.00542 -0.00545 -1.15888 D20 3.01499 -0.00005 0.00000 -0.00840 -0.00849 3.00650 D21 0.99238 -0.00001 0.00000 -0.00542 -0.00546 0.98692 D22 -0.95916 -0.00021 0.00000 -0.00067 -0.00064 -0.95980 D23 -3.10657 0.00003 0.00000 0.00196 0.00199 -3.10458 D24 1.15625 -0.00009 0.00000 0.00144 0.00145 1.15770 D25 1.15624 -0.00009 0.00000 0.00145 0.00145 1.15770 D26 -0.99116 0.00015 0.00000 0.00408 0.00408 -0.98708 D27 -3.01153 0.00004 0.00000 0.00356 0.00354 -3.00799 D28 -3.10656 0.00003 0.00000 0.00195 0.00198 -3.10458 D29 1.02921 0.00027 0.00000 0.00459 0.00461 1.03382 D30 -0.99115 0.00015 0.00000 0.00407 0.00407 -0.98708 D31 -1.59739 0.00030 0.00000 0.00299 0.00299 -1.59440 D32 0.29693 0.00078 0.00000 0.01563 0.01559 0.31253 D33 2.88011 -0.00049 0.00000 -0.00930 -0.00928 2.87083 D34 1.20839 -0.00006 0.00000 -0.01445 -0.01443 1.19396 D35 3.10272 0.00043 0.00000 -0.00181 -0.00183 3.10089 D36 -0.59728 -0.00084 0.00000 -0.02674 -0.02670 -0.62399 D37 1.59863 0.00003 0.00000 -0.00576 -0.00577 1.59286 D38 -2.88961 0.00063 0.00000 0.01733 0.01728 -2.87233 D39 -0.29601 -0.00038 0.00000 -0.01635 -0.01631 -0.31232 D40 -1.20726 0.00041 0.00000 0.01188 0.01187 -1.19540 D41 0.58768 0.00102 0.00000 0.03498 0.03492 0.62260 D42 -3.10191 0.00000 0.00000 0.00129 0.00133 -3.10058 Item Value Threshold Converged? Maximum Force 0.002821 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025935 0.001800 NO RMS Displacement 0.007194 0.001200 NO Predicted change in Energy=-1.179261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406808 -0.000408 -0.312761 2 1 0 -1.774219 -0.000030 -1.324009 3 6 0 -0.982570 -1.205416 0.231064 4 1 0 -1.290212 -2.125634 -0.233252 5 1 0 -0.852900 -1.277476 1.294760 6 6 0 -0.988021 1.205689 0.233367 7 1 0 -0.859843 1.276945 1.297591 8 1 0 -1.300600 2.124985 -0.229764 9 6 0 1.406808 -0.000445 0.312758 10 1 0 1.774222 -0.000084 1.324005 11 6 0 0.988050 1.205667 -0.233358 12 1 0 1.300653 2.124951 0.229780 13 1 0 0.859873 1.276935 -1.297582 14 6 0 0.982539 -1.205438 -0.231076 15 1 0 0.852867 -1.277487 -1.294773 16 1 0 1.290159 -2.125667 0.233232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 C 1.388440 2.120829 0.000000 4 H 2.129906 2.437664 1.075655 0.000000 5 H 2.126462 3.055921 1.073992 1.801509 0.000000 6 C 1.388636 2.120681 2.411112 3.377390 2.703872 7 H 2.126978 3.056066 2.704563 3.755828 2.554433 8 H 2.129663 2.436673 3.377140 4.250633 3.755177 9 C 2.882310 3.577421 2.677266 3.476847 2.775143 10 H 3.577423 4.427575 3.201132 4.041505 2.921362 11 C 2.682587 3.205208 3.148389 4.035845 3.448224 12 H 3.484516 4.047795 4.037877 4.999445 4.165151 13 H 2.781964 2.927419 3.448684 4.163309 4.022294 14 C 2.677266 3.201129 2.018719 2.451971 2.387928 15 H 2.775141 2.921358 2.387928 2.537511 3.100858 16 H 3.476848 4.041504 2.451972 2.622198 2.537513 6 7 8 9 10 6 C 0.000000 7 H 1.074281 0.000000 8 H 1.075779 1.801736 0.000000 9 C 2.682587 2.781966 3.484515 0.000000 10 H 3.205210 2.927423 4.047796 1.075925 0.000000 11 C 2.030442 2.400750 2.466390 1.388636 2.120680 12 H 2.466391 2.554815 2.641534 2.129663 2.436672 13 H 2.400749 3.113253 2.554812 2.126978 3.056065 14 C 3.148389 3.448685 4.037876 1.388441 2.120829 15 H 3.448224 4.022294 4.165150 2.126463 3.055921 16 H 4.035845 4.163310 4.999445 2.129906 2.437664 11 12 13 14 15 11 C 0.000000 12 H 1.075779 0.000000 13 H 1.074281 1.801736 0.000000 14 C 2.411113 3.377141 2.704563 0.000000 15 H 2.703873 3.755178 2.554434 1.073991 0.000000 16 H 3.377391 4.250633 3.755828 1.075655 1.801508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414149 0.000324 -0.277688 2 1 0 1.806587 -0.000046 -1.279489 3 6 0 0.976508 1.205324 0.255426 4 1 0 1.295587 2.125548 -0.201094 5 1 0 0.820432 1.277379 1.315571 6 6 0 0.981928 -1.205781 0.257855 7 1 0 0.827332 -1.277043 1.318563 8 1 0 1.305934 -2.125071 -0.197366 9 6 0 -1.414149 0.000327 0.277687 10 1 0 -1.806591 -0.000043 1.279487 11 6 0 -0.981930 -1.205779 -0.257854 12 1 0 -1.305940 -2.125068 0.197366 13 1 0 -0.827333 -1.277041 -1.318562 14 6 0 -0.976505 1.205327 -0.255426 15 1 0 -0.820428 1.277382 -1.315570 16 1 0 -1.295584 2.125550 0.201094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946330 4.0229949 2.4686098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7023029711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000364 0.000008 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312720 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069936 0.001540602 -0.000472455 2 1 0.000060692 -0.000019845 0.000021470 3 6 0.001430194 -0.001092797 0.000503812 4 1 -0.000400856 -0.000151895 0.000051042 5 1 -0.000364561 -0.000067735 0.000240731 6 6 -0.000555235 -0.000360812 -0.000094521 7 1 0.000378969 0.000011693 -0.000131322 8 1 0.000140721 0.000140779 -0.000086706 9 6 -0.000069882 0.001540114 0.000472429 10 1 -0.000060752 -0.000019938 -0.000021325 11 6 0.000555177 -0.000360651 0.000094263 12 1 -0.000140780 0.000140638 0.000086738 13 1 -0.000378973 0.000011723 0.000131280 14 6 -0.001429981 -0.001092194 -0.000503597 15 1 0.000364535 -0.000067754 -0.000240817 16 1 0.000400797 -0.000151930 -0.000051021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540602 RMS 0.000545243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421102 RMS 0.000270631 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05717 0.00825 0.01394 0.01938 0.02404 Eigenvalues --- 0.02497 0.03558 0.04542 0.06015 0.06151 Eigenvalues --- 0.06243 0.06366 0.07058 0.07104 0.07250 Eigenvalues --- 0.07742 0.08000 0.08009 0.08417 0.08568 Eigenvalues --- 0.09247 0.09579 0.11515 0.14506 0.14757 Eigenvalues --- 0.15120 0.16974 0.22075 0.36481 0.36482 Eigenvalues --- 0.36694 0.36694 0.36753 0.36754 0.36807 Eigenvalues --- 0.36808 0.36965 0.36972 0.43634 0.46257 Eigenvalues --- 0.49961 0.50893 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.61637 -0.59326 -0.11173 -0.11173 0.10214 A6 R12 R2 D4 D42 1 0.10214 0.10138 0.10138 -0.09973 -0.09972 RFO step: Lambda0=5.753683871D-06 Lambda=-3.06141780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330095 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R2 2.62377 0.00142 0.00000 0.00207 0.00207 2.62584 R3 2.62414 -0.00032 0.00000 0.00144 0.00144 2.62558 R4 2.03269 0.00022 0.00000 0.00075 0.00075 2.03344 R5 2.02955 0.00020 0.00000 0.00061 0.00061 2.03016 R6 3.81483 -0.00027 0.00000 -0.00227 -0.00227 3.81256 R7 2.03010 -0.00008 0.00000 -0.00010 -0.00010 2.03000 R8 2.03293 0.00012 0.00000 0.00048 0.00048 2.03341 R9 3.83698 -0.00046 0.00000 -0.01970 -0.01970 3.81728 R10 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03307 R11 2.62414 -0.00032 0.00000 0.00144 0.00144 2.62558 R12 2.62377 0.00142 0.00000 0.00207 0.00207 2.62584 R13 2.03293 0.00012 0.00000 0.00048 0.00048 2.03341 R14 2.03010 -0.00008 0.00000 -0.00010 -0.00010 2.03000 R15 2.02955 0.00020 0.00000 0.00061 0.00061 2.03016 R16 2.03269 0.00022 0.00000 0.00075 0.00075 2.03344 A1 2.06324 -0.00008 0.00000 -0.00060 -0.00061 2.06263 A2 2.06272 -0.00001 0.00000 -0.00057 -0.00057 2.06215 A3 2.10321 0.00013 0.00000 0.00048 0.00048 2.10369 A4 2.07832 0.00001 0.00000 -0.00144 -0.00144 2.07688 A5 2.07493 -0.00012 0.00000 -0.00039 -0.00039 2.07453 A6 1.78010 -0.00025 0.00000 -0.00142 -0.00142 1.77868 A7 1.98739 -0.00009 0.00000 -0.00174 -0.00175 1.98564 A8 1.75136 0.00020 0.00000 0.00382 0.00382 1.75518 A9 1.68022 0.00043 0.00000 0.00424 0.00424 1.68445 A10 2.07510 0.00007 0.00000 0.00006 0.00006 2.07516 A11 2.07747 0.00007 0.00000 -0.00039 -0.00039 2.07708 A12 1.77531 0.00008 0.00000 0.00216 0.00216 1.77747 A13 1.98719 0.00003 0.00000 -0.00092 -0.00092 1.98627 A14 1.68262 -0.00028 0.00000 0.00050 0.00050 1.68312 A15 1.75568 -0.00012 0.00000 -0.00053 -0.00053 1.75515 A16 2.06272 -0.00001 0.00000 -0.00057 -0.00057 2.06215 A17 2.06324 -0.00008 0.00000 -0.00060 -0.00061 2.06263 A18 2.10321 0.00013 0.00000 0.00048 0.00048 2.10369 A19 1.77531 0.00008 0.00000 0.00216 0.00216 1.77747 A20 1.75568 -0.00012 0.00000 -0.00054 -0.00054 1.75514 A21 1.68262 -0.00028 0.00000 0.00050 0.00050 1.68312 A22 2.07747 0.00007 0.00000 -0.00039 -0.00039 2.07708 A23 2.07510 0.00007 0.00000 0.00006 0.00006 2.07516 A24 1.98719 0.00003 0.00000 -0.00092 -0.00092 1.98627 A25 1.78010 -0.00025 0.00000 -0.00142 -0.00142 1.77868 A26 1.68022 0.00043 0.00000 0.00424 0.00424 1.68446 A27 1.75136 0.00020 0.00000 0.00382 0.00382 1.75518 A28 2.07493 -0.00012 0.00000 -0.00039 -0.00039 2.07453 A29 2.07832 0.00001 0.00000 -0.00144 -0.00144 2.07688 A30 1.98739 -0.00009 0.00000 -0.00174 -0.00175 1.98564 D1 -0.31233 -0.00020 0.00000 -0.00369 -0.00369 -0.31602 D2 -2.87233 0.00019 0.00000 0.00347 0.00347 -2.86887 D3 1.59286 -0.00012 0.00000 -0.00058 -0.00058 1.59228 D4 -3.10058 -0.00030 0.00000 -0.00138 -0.00138 -3.10196 D5 0.62259 0.00009 0.00000 0.00578 0.00578 0.62837 D6 -1.19540 -0.00022 0.00000 0.00173 0.00173 -1.19367 D7 2.87084 0.00018 0.00000 0.00019 0.00019 2.87103 D8 0.31253 -0.00015 0.00000 0.00277 0.00277 0.31530 D9 -1.59440 -0.00008 0.00000 0.00216 0.00216 -1.59224 D10 -0.62399 0.00027 0.00000 -0.00213 -0.00213 -0.62612 D11 3.10089 -0.00006 0.00000 0.00046 0.00045 3.10134 D12 1.19396 0.00001 0.00000 -0.00016 -0.00016 1.19380 D13 0.95892 -0.00009 0.00000 -0.00103 -0.00103 0.95789 D14 -1.15888 -0.00003 0.00000 -0.00159 -0.00159 -1.16047 D15 3.10473 -0.00009 0.00000 -0.00167 -0.00168 3.10305 D16 3.10473 -0.00009 0.00000 -0.00167 -0.00168 3.10305 D17 0.98692 -0.00003 0.00000 -0.00223 -0.00223 0.98469 D18 -1.03265 -0.00009 0.00000 -0.00231 -0.00232 -1.03498 D19 -1.15888 -0.00003 0.00000 -0.00159 -0.00159 -1.16047 D20 3.00650 0.00002 0.00000 -0.00215 -0.00214 3.00436 D21 0.98692 -0.00003 0.00000 -0.00223 -0.00223 0.98469 D22 -0.95980 0.00005 0.00000 0.00063 0.00062 -0.95918 D23 -3.10458 -0.00001 0.00000 0.00047 0.00047 -3.10411 D24 1.15770 0.00006 0.00000 0.00141 0.00141 1.15910 D25 1.15770 0.00006 0.00000 0.00141 0.00140 1.15910 D26 -0.98708 0.00000 0.00000 0.00125 0.00125 -0.98583 D27 -3.00799 0.00007 0.00000 0.00219 0.00219 -3.00580 D28 -3.10458 -0.00001 0.00000 0.00047 0.00047 -3.10411 D29 1.03382 -0.00007 0.00000 0.00031 0.00031 1.03414 D30 -0.98708 0.00000 0.00000 0.00125 0.00125 -0.98583 D31 -1.59440 -0.00008 0.00000 0.00216 0.00216 -1.59224 D32 0.31253 -0.00015 0.00000 0.00277 0.00277 0.31530 D33 2.87083 0.00018 0.00000 0.00019 0.00019 2.87103 D34 1.19396 0.00001 0.00000 -0.00016 -0.00016 1.19380 D35 3.10089 -0.00006 0.00000 0.00045 0.00045 3.10134 D36 -0.62399 0.00027 0.00000 -0.00213 -0.00213 -0.62612 D37 1.59286 -0.00012 0.00000 -0.00058 -0.00058 1.59228 D38 -2.87233 0.00019 0.00000 0.00347 0.00347 -2.86886 D39 -0.31232 -0.00020 0.00000 -0.00370 -0.00369 -0.31602 D40 -1.19540 -0.00022 0.00000 0.00173 0.00173 -1.19367 D41 0.62260 0.00009 0.00000 0.00578 0.00578 0.62837 D42 -3.10058 -0.00030 0.00000 -0.00138 -0.00138 -3.10196 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.010229 0.001800 NO RMS Displacement 0.003301 0.001200 NO Predicted change in Energy=-1.243922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404794 -0.000080 -0.312389 2 1 0 -1.771593 0.000462 -1.323785 3 6 0 -0.981828 -1.206724 0.231596 4 1 0 -1.293997 -2.126025 -0.232433 5 1 0 -0.855931 -1.279912 1.295995 6 6 0 -0.982857 1.206333 0.232556 7 1 0 -0.854819 1.278746 1.296667 8 1 0 -1.295188 2.125855 -0.230883 9 6 0 1.404793 -0.000117 0.312387 10 1 0 1.771593 0.000407 1.323783 11 6 0 0.982886 1.206311 -0.232548 12 1 0 1.295240 2.125821 0.230899 13 1 0 0.854850 1.278736 -1.296659 14 6 0 0.981797 -1.206746 -0.231607 15 1 0 0.855900 -1.279923 -1.296008 16 1 0 1.293945 -2.126058 0.232414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389536 2.121376 0.000000 4 H 2.130331 2.437435 1.076052 0.000000 5 H 2.127468 3.056311 1.074315 1.801084 0.000000 6 C 1.389398 2.120950 2.413057 3.378999 2.707106 7 H 2.127658 3.056347 2.707041 3.758123 2.558658 8 H 2.130318 2.436944 3.379077 4.251881 3.758131 9 C 2.878216 3.573023 2.675516 3.478474 2.777811 10 H 3.573023 4.423097 3.198650 4.042445 2.922990 11 C 2.676335 3.198754 3.146151 4.035921 3.449492 12 H 3.479195 4.042235 4.036198 4.999702 4.166651 13 H 2.776715 2.921117 3.447674 4.164435 4.024339 14 C 2.675516 3.198650 2.017518 2.454448 2.390851 15 H 2.777812 2.922991 2.390852 2.543450 3.106259 16 H 3.478475 4.042446 2.454449 2.629359 2.543450 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.076033 1.801369 0.000000 9 C 2.676335 2.776715 3.479196 0.000000 10 H 3.198754 2.921118 4.042235 1.075855 0.000000 11 C 2.020017 2.391842 2.456662 1.389398 2.120950 12 H 2.456662 2.544829 2.631266 2.130318 2.436944 13 H 2.391842 3.106173 2.544829 2.127659 3.056347 14 C 3.146151 3.447674 4.036198 1.389536 2.121376 15 H 3.449493 4.024339 4.166653 2.127468 3.056311 16 H 4.035921 4.164435 4.999703 2.130331 2.437435 11 12 13 14 15 11 C 0.000000 12 H 1.076033 0.000000 13 H 1.074230 1.801369 0.000000 14 C 2.413057 3.379077 2.707041 0.000000 15 H 2.707107 3.758132 2.558659 1.074315 0.000000 16 H 3.378998 4.251880 3.758124 1.076052 1.801083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412175 -0.000073 -0.277116 2 1 0 1.804184 -0.000605 -1.279010 3 6 0 0.975703 1.206562 0.256112 4 1 0 1.299380 2.125870 -0.199951 5 1 0 0.823194 1.279744 1.317026 6 6 0 0.976743 -1.206494 0.257089 7 1 0 0.822103 -1.278914 1.317661 8 1 0 1.300594 -2.126010 -0.198387 9 6 0 -1.412175 -0.000079 0.277116 10 1 0 -1.804184 -0.000612 1.279010 11 6 0 -0.976738 -1.206498 -0.257089 12 1 0 -1.300585 -2.126015 0.198388 13 1 0 -0.822097 -1.278917 -1.317661 14 6 0 -0.975708 1.206558 -0.256112 15 1 0 -0.823200 1.279741 -1.317026 16 1 0 -1.299390 2.125864 0.199951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889051 4.0377010 2.4722770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7779066494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000154 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321953 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007739 0.000435092 -0.000073974 2 1 0.000001932 -0.000028749 -0.000013028 3 6 0.000156654 -0.000107375 0.000134489 4 1 -0.000067265 0.000053090 -0.000011068 5 1 0.000027314 0.000044609 -0.000012641 6 6 -0.000379822 -0.000317942 -0.000010692 7 1 0.000028882 -0.000037294 0.000006226 8 1 -0.000007932 -0.000041475 -0.000009924 9 6 0.000007760 0.000435223 0.000073977 10 1 -0.000001967 -0.000028693 0.000012972 11 6 0.000379770 -0.000317971 0.000010810 12 1 0.000007980 -0.000041388 0.000009875 13 1 -0.000028834 -0.000037311 -0.000006183 14 6 -0.000156558 -0.000107584 -0.000134646 15 1 -0.000027377 0.000044679 0.000012696 16 1 0.000067202 0.000053089 0.000011113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435223 RMS 0.000145779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372294 RMS 0.000072661 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05415 0.00842 0.01567 0.01841 0.02404 Eigenvalues --- 0.02500 0.03558 0.04540 0.06023 0.06149 Eigenvalues --- 0.06246 0.06322 0.07051 0.07140 0.07248 Eigenvalues --- 0.07740 0.07983 0.08015 0.08186 0.08530 Eigenvalues --- 0.09254 0.09802 0.11523 0.14748 0.14796 Eigenvalues --- 0.15131 0.16981 0.22075 0.36481 0.36482 Eigenvalues --- 0.36694 0.36695 0.36754 0.36757 0.36805 Eigenvalues --- 0.36808 0.36965 0.36974 0.43622 0.45884 Eigenvalues --- 0.49960 0.51044 Eigenvectors required to have negative eigenvalues: R6 R9 D39 D1 A19 1 0.62468 -0.56131 0.10721 0.10720 0.10666 A12 R2 R12 A25 A6 1 0.10666 -0.10589 -0.10589 -0.10439 -0.10438 RFO step: Lambda0=1.307350063D-06 Lambda=-2.42243373D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091833 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R2 2.62584 0.00007 0.00000 -0.00054 -0.00054 2.62531 R3 2.62558 -0.00037 0.00000 -0.00042 -0.00042 2.62516 R4 2.03344 -0.00002 0.00000 -0.00012 -0.00012 2.03332 R5 2.03016 -0.00001 0.00000 -0.00011 -0.00011 2.03006 R6 3.81256 -0.00002 0.00000 0.00589 0.00589 3.81845 R7 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R8 2.03341 -0.00003 0.00000 -0.00012 -0.00012 2.03329 R9 3.81728 0.00026 0.00000 0.00117 0.00117 3.81845 R10 2.03307 0.00001 0.00000 0.00003 0.00003 2.03310 R11 2.62558 -0.00037 0.00000 -0.00042 -0.00042 2.62516 R12 2.62584 0.00007 0.00000 -0.00054 -0.00054 2.62531 R13 2.03341 -0.00003 0.00000 -0.00012 -0.00012 2.03329 R14 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R15 2.03016 -0.00001 0.00000 -0.00011 -0.00011 2.03006 R16 2.03344 -0.00002 0.00000 -0.00012 -0.00012 2.03332 A1 2.06263 0.00000 0.00000 0.00021 0.00021 2.06284 A2 2.06215 0.00008 0.00000 0.00061 0.00061 2.06276 A3 2.10369 -0.00008 0.00000 -0.00051 -0.00051 2.10317 A4 2.07688 -0.00006 0.00000 0.00013 0.00013 2.07701 A5 2.07453 0.00001 0.00000 0.00031 0.00031 2.07484 A6 1.77868 0.00001 0.00000 -0.00091 -0.00091 1.77777 A7 1.98564 0.00003 0.00000 0.00079 0.00079 1.98643 A8 1.75518 0.00003 0.00000 -0.00003 -0.00003 1.75515 A9 1.68445 -0.00001 0.00000 -0.00122 -0.00122 1.68323 A10 2.07516 0.00003 0.00000 -0.00019 -0.00019 2.07496 A11 2.07708 -0.00006 0.00000 0.00001 0.00001 2.07709 A12 1.77747 0.00003 0.00000 0.00024 0.00024 1.77771 A13 1.98627 0.00003 0.00000 0.00028 0.00028 1.98655 A14 1.68312 -0.00006 0.00000 -0.00015 -0.00015 1.68297 A15 1.75515 0.00003 0.00000 -0.00026 -0.00026 1.75489 A16 2.06215 0.00008 0.00000 0.00061 0.00061 2.06276 A17 2.06263 0.00000 0.00000 0.00021 0.00021 2.06284 A18 2.10369 -0.00008 0.00000 -0.00051 -0.00051 2.10317 A19 1.77747 0.00003 0.00000 0.00024 0.00024 1.77771 A20 1.75514 0.00003 0.00000 -0.00026 -0.00026 1.75489 A21 1.68312 -0.00006 0.00000 -0.00015 -0.00015 1.68297 A22 2.07708 -0.00006 0.00000 0.00001 0.00001 2.07709 A23 2.07516 0.00003 0.00000 -0.00019 -0.00019 2.07496 A24 1.98627 0.00003 0.00000 0.00028 0.00028 1.98655 A25 1.77868 0.00001 0.00000 -0.00091 -0.00091 1.77777 A26 1.68446 -0.00001 0.00000 -0.00122 -0.00122 1.68323 A27 1.75518 0.00003 0.00000 -0.00003 -0.00003 1.75515 A28 2.07453 0.00001 0.00000 0.00031 0.00031 2.07484 A29 2.07688 -0.00006 0.00000 0.00013 0.00013 2.07701 A30 1.98564 0.00003 0.00000 0.00079 0.00079 1.98643 D1 -0.31602 -0.00004 0.00000 0.00078 0.00078 -0.31524 D2 -2.86887 -0.00001 0.00000 -0.00173 -0.00173 -2.87060 D3 1.59228 -0.00002 0.00000 0.00020 0.00020 1.59248 D4 -3.10196 -0.00005 0.00000 -0.00031 -0.00031 -3.10228 D5 0.62837 -0.00002 0.00000 -0.00282 -0.00282 0.62555 D6 -1.19367 -0.00003 0.00000 -0.00090 -0.00090 -1.19456 D7 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D8 0.31530 -0.00001 0.00000 -0.00026 -0.00026 0.31504 D9 -1.59224 -0.00004 0.00000 -0.00011 -0.00011 -1.59235 D10 -0.62612 -0.00001 0.00000 0.00102 0.00102 -0.62510 D11 3.10134 -0.00002 0.00000 0.00076 0.00076 3.10210 D12 1.19380 -0.00005 0.00000 0.00091 0.00091 1.19471 D13 0.95789 0.00006 0.00000 0.00130 0.00130 0.95919 D14 -1.16047 0.00004 0.00000 0.00160 0.00160 -1.15887 D15 3.10305 0.00001 0.00000 0.00110 0.00110 3.10415 D16 3.10305 0.00001 0.00000 0.00110 0.00110 3.10415 D17 0.98469 -0.00001 0.00000 0.00141 0.00141 0.98610 D18 -1.03498 -0.00004 0.00000 0.00091 0.00091 -1.03407 D19 -1.16047 0.00004 0.00000 0.00160 0.00160 -1.15887 D20 3.00436 0.00003 0.00000 0.00190 0.00190 3.00626 D21 0.98469 -0.00001 0.00000 0.00141 0.00141 0.98610 D22 -0.95918 -0.00008 0.00000 -0.00038 -0.00038 -0.95956 D23 -3.10411 -0.00003 0.00000 -0.00038 -0.00038 -3.10449 D24 1.15910 -0.00005 0.00000 -0.00058 -0.00058 1.15853 D25 1.15910 -0.00005 0.00000 -0.00058 -0.00058 1.15853 D26 -0.98583 -0.00001 0.00000 -0.00057 -0.00057 -0.98641 D27 -3.00580 -0.00003 0.00000 -0.00077 -0.00077 -3.00657 D28 -3.10411 -0.00003 0.00000 -0.00038 -0.00038 -3.10449 D29 1.03414 0.00001 0.00000 -0.00038 -0.00038 1.03376 D30 -0.98583 -0.00001 0.00000 -0.00057 -0.00057 -0.98641 D31 -1.59224 -0.00004 0.00000 -0.00011 -0.00011 -1.59235 D32 0.31530 -0.00001 0.00000 -0.00026 -0.00026 0.31504 D33 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D34 1.19380 -0.00005 0.00000 0.00091 0.00091 1.19471 D35 3.10134 -0.00002 0.00000 0.00076 0.00076 3.10210 D36 -0.62612 -0.00001 0.00000 0.00102 0.00102 -0.62510 D37 1.59228 -0.00002 0.00000 0.00020 0.00020 1.59248 D38 -2.86886 -0.00001 0.00000 -0.00173 -0.00173 -2.87059 D39 -0.31602 -0.00004 0.00000 0.00078 0.00078 -0.31524 D40 -1.19367 -0.00003 0.00000 -0.00090 -0.00090 -1.19456 D41 0.62837 -0.00002 0.00000 -0.00282 -0.00282 0.62555 D42 -3.10196 -0.00005 0.00000 -0.00031 -0.00031 -3.10228 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-5.572297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405281 -0.000111 -0.312819 2 1 0 -1.772059 0.000028 -1.324240 3 6 0 -0.983300 -1.206334 0.232139 4 1 0 -1.295412 -2.125822 -0.231406 5 1 0 -0.855888 -1.278515 1.296371 6 6 0 -0.983235 1.205930 0.232301 7 1 0 -0.855380 1.277936 1.296465 8 1 0 -1.295097 2.125543 -0.231134 9 6 0 1.405280 -0.000148 0.312817 10 1 0 1.772059 -0.000026 1.324238 11 6 0 0.983264 1.205908 -0.232292 12 1 0 1.295149 2.125509 0.231150 13 1 0 0.855411 1.277926 -1.296456 14 6 0 0.983270 -1.206356 -0.232151 15 1 0 0.855856 -1.278526 -1.296383 16 1 0 1.295359 -2.125855 0.231386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389252 2.121265 0.000000 4 H 2.130104 2.437359 1.075986 0.000000 5 H 2.127355 3.056410 1.074259 1.801447 0.000000 6 C 1.389177 2.121146 2.412264 3.378320 2.705722 7 H 2.127344 3.056378 2.705688 3.756805 2.556451 8 H 2.130075 2.437250 3.378349 4.251365 3.756832 9 C 2.879353 3.574275 2.677071 3.479713 2.777496 10 H 3.574275 4.424388 3.199979 4.043317 2.922570 11 C 2.676960 3.199735 3.146742 4.036433 3.448427 12 H 3.479437 4.042854 4.036398 4.999878 4.165217 13 H 2.776985 2.921881 3.448044 4.164837 4.023268 14 C 2.677071 3.199978 2.020635 2.457195 2.392507 15 H 2.777495 2.922569 2.392507 2.545592 3.106838 16 H 3.479713 4.043317 2.457196 2.631781 2.545593 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075972 1.801485 0.000000 9 C 2.676960 2.776985 3.479437 0.000000 10 H 3.199735 2.921882 4.042854 1.075871 0.000000 11 C 2.020635 2.392258 2.456962 1.389177 2.121146 12 H 2.456961 2.545201 2.631174 2.130075 2.437250 13 H 2.392258 3.106452 2.545201 2.127344 3.056378 14 C 3.146742 3.448044 4.036398 1.389252 2.121265 15 H 3.448427 4.023268 4.165218 2.127355 3.056410 16 H 4.036433 4.164837 4.999878 2.130104 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.075972 0.000000 13 H 1.074234 1.801485 0.000000 14 C 2.412264 3.378349 2.705688 0.000000 15 H 2.705722 3.756832 2.556451 1.074259 0.000000 16 H 3.378320 4.251365 3.756805 1.075986 1.801447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412666 -0.000054 -0.277569 2 1 0 1.804628 -0.000185 -1.279500 3 6 0 0.977171 1.206161 0.256668 4 1 0 1.300768 2.125655 -0.198922 5 1 0 0.823177 1.278336 1.317380 6 6 0 0.977132 -1.206103 0.256818 7 1 0 0.822699 -1.278115 1.317451 8 1 0 1.300499 -2.125710 -0.198674 9 6 0 -1.412666 -0.000054 0.277569 10 1 0 -1.804629 -0.000185 1.279499 11 6 0 -0.977131 -1.206103 -0.256818 12 1 0 -1.300499 -2.125710 0.198674 13 1 0 -0.822698 -1.278115 -1.317451 14 6 0 -0.977171 1.206161 -0.256668 15 1 0 -0.823177 1.278336 -1.317380 16 1 0 -1.300769 2.125654 0.198922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909653 4.0330474 2.4714249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557845001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_bond_freeze_2_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322388 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026855 -0.000002056 -0.000046252 2 1 0.000013978 -0.000006876 0.000010126 3 6 0.000037971 -0.000055111 0.000015532 4 1 -0.000010927 -0.000006694 0.000002941 5 1 0.000016700 0.000014512 -0.000013396 6 6 0.000009007 0.000054814 0.000018619 7 1 -0.000004264 -0.000011093 0.000002408 8 1 -0.000025869 0.000012495 0.000008076 9 6 -0.000026852 -0.000002100 0.000046261 10 1 -0.000013994 -0.000006884 -0.000010116 11 6 -0.000009025 0.000054830 -0.000018623 12 1 0.000025878 0.000012488 -0.000008090 13 1 0.000004267 -0.000011083 -0.000002418 14 6 -0.000037930 -0.000055091 -0.000015533 15 1 -0.000016704 0.000014531 0.000013398 16 1 0.000010909 -0.000006682 -0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055111 RMS 0.000023489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065338 RMS 0.000015794 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05193 0.00772 0.01303 0.01947 0.02404 Eigenvalues --- 0.02479 0.03559 0.04541 0.06021 0.06121 Eigenvalues --- 0.06191 0.06248 0.07055 0.07158 0.07276 Eigenvalues --- 0.07753 0.07981 0.08016 0.08095 0.08577 Eigenvalues --- 0.09250 0.09929 0.11520 0.14751 0.15060 Eigenvalues --- 0.15225 0.16975 0.22075 0.36481 0.36486 Eigenvalues --- 0.36693 0.36694 0.36754 0.36762 0.36807 Eigenvalues --- 0.36808 0.36965 0.36975 0.43625 0.45514 Eigenvalues --- 0.49961 0.51284 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D41 D2 1 0.58468 -0.56823 0.11598 0.11598 0.10760 D38 D39 D1 A25 A6 1 0.10759 -0.10727 -0.10726 0.10326 0.10326 RFO step: Lambda0=1.693244388D-08 Lambda=-2.20460497D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032628 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62531 0.00004 0.00000 0.00003 0.00003 2.62534 R3 2.62516 0.00005 0.00000 0.00017 0.00017 2.62533 R4 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R6 3.81845 -0.00007 0.00000 -0.00024 -0.00024 3.81820 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R8 2.03329 0.00001 0.00000 0.00004 0.00004 2.03334 R9 3.81845 0.00000 0.00000 -0.00016 -0.00016 3.81829 R10 2.03310 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R11 2.62516 0.00005 0.00000 0.00017 0.00017 2.62533 R12 2.62531 0.00004 0.00000 0.00003 0.00003 2.62534 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03334 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R15 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R16 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06284 -0.00001 0.00000 -0.00004 -0.00004 2.06281 A2 2.06276 0.00000 0.00000 0.00008 0.00008 2.06284 A3 2.10317 0.00002 0.00000 0.00005 0.00005 2.10323 A4 2.07701 0.00001 0.00000 0.00019 0.00019 2.07720 A5 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A6 1.77777 0.00000 0.00000 -0.00025 -0.00025 1.77752 A7 1.98643 0.00000 0.00000 0.00012 0.00012 1.98655 A8 1.75515 0.00000 0.00000 0.00004 0.00004 1.75519 A9 1.68323 0.00000 0.00000 -0.00018 -0.00018 1.68305 A10 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A11 2.07709 0.00001 0.00000 0.00008 0.00008 2.07717 A12 1.77771 -0.00002 0.00000 -0.00014 -0.00014 1.77756 A13 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98652 A14 1.68297 0.00001 0.00000 0.00014 0.00014 1.68311 A15 1.75489 0.00002 0.00000 0.00031 0.00031 1.75520 A16 2.06276 0.00000 0.00000 0.00008 0.00008 2.06284 A17 2.06284 -0.00001 0.00000 -0.00004 -0.00004 2.06281 A18 2.10317 0.00002 0.00000 0.00005 0.00005 2.10323 A19 1.77771 -0.00002 0.00000 -0.00014 -0.00014 1.77756 A20 1.75489 0.00002 0.00000 0.00031 0.00031 1.75520 A21 1.68297 0.00001 0.00000 0.00014 0.00014 1.68311 A22 2.07709 0.00001 0.00000 0.00008 0.00008 2.07717 A23 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A24 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98652 A25 1.77777 0.00000 0.00000 -0.00025 -0.00025 1.77752 A26 1.68323 0.00000 0.00000 -0.00018 -0.00018 1.68305 A27 1.75515 0.00000 0.00000 0.00004 0.00004 1.75519 A28 2.07484 -0.00001 0.00000 -0.00010 -0.00010 2.07474 A29 2.07701 0.00001 0.00000 0.00019 0.00019 2.07720 A30 1.98643 0.00000 0.00000 0.00012 0.00012 1.98655 D1 -0.31524 0.00000 0.00000 -0.00016 -0.00016 -0.31539 D2 -2.87060 -0.00001 0.00000 -0.00059 -0.00059 -2.87119 D3 1.59248 0.00000 0.00000 -0.00019 -0.00019 1.59229 D4 -3.10228 -0.00002 0.00000 -0.00046 -0.00046 -3.10274 D5 0.62555 -0.00002 0.00000 -0.00090 -0.00090 0.62465 D6 -1.19456 -0.00002 0.00000 -0.00050 -0.00050 -1.19506 D7 2.87103 0.00000 0.00000 -0.00007 -0.00007 2.87096 D8 0.31504 0.00001 0.00000 0.00025 0.00025 0.31529 D9 -1.59235 0.00000 0.00000 -0.00006 -0.00006 -1.59241 D10 -0.62510 0.00001 0.00000 0.00022 0.00022 -0.62488 D11 3.10210 0.00002 0.00000 0.00053 0.00053 3.10263 D12 1.19471 0.00001 0.00000 0.00022 0.00022 1.19493 D13 0.95919 -0.00001 0.00000 0.00042 0.00042 0.95961 D14 -1.15887 0.00000 0.00000 0.00065 0.00065 -1.15822 D15 3.10415 0.00000 0.00000 0.00056 0.00056 3.10471 D16 3.10415 0.00000 0.00000 0.00056 0.00056 3.10471 D17 0.98610 0.00000 0.00000 0.00078 0.00078 0.98688 D18 -1.03407 0.00000 0.00000 0.00070 0.00070 -1.03337 D19 -1.15887 0.00000 0.00000 0.00065 0.00065 -1.15822 D20 3.00626 0.00001 0.00000 0.00087 0.00087 3.00713 D21 0.98610 0.00000 0.00000 0.00078 0.00078 0.98688 D22 -0.95956 0.00001 0.00000 0.00022 0.00022 -0.95934 D23 -3.10449 0.00001 0.00000 0.00008 0.00008 -3.10442 D24 1.15853 0.00000 0.00000 0.00001 0.00001 1.15854 D25 1.15853 0.00000 0.00000 0.00001 0.00001 1.15854 D26 -0.98641 0.00000 0.00000 -0.00014 -0.00014 -0.98654 D27 -3.00657 -0.00001 0.00000 -0.00020 -0.00020 -3.00678 D28 -3.10449 0.00001 0.00000 0.00008 0.00008 -3.10442 D29 1.03376 0.00000 0.00000 -0.00007 -0.00007 1.03369 D30 -0.98641 0.00000 0.00000 -0.00014 -0.00014 -0.98654 D31 -1.59235 0.00000 0.00000 -0.00006 -0.00006 -1.59241 D32 0.31504 0.00001 0.00000 0.00025 0.00025 0.31529 D33 2.87103 0.00000 0.00000 -0.00007 -0.00007 2.87096 D34 1.19471 0.00001 0.00000 0.00022 0.00022 1.19493 D35 3.10210 0.00002 0.00000 0.00054 0.00054 3.10263 D36 -0.62510 0.00001 0.00000 0.00022 0.00022 -0.62488 D37 1.59248 0.00000 0.00000 -0.00019 -0.00019 1.59229 D38 -2.87059 -0.00001 0.00000 -0.00059 -0.00059 -2.87119 D39 -0.31524 0.00000 0.00000 -0.00016 -0.00016 -0.31539 D40 -1.19456 -0.00002 0.00000 -0.00050 -0.00050 -1.19506 D41 0.62555 -0.00002 0.00000 -0.00090 -0.00090 0.62465 D42 -3.10228 -0.00002 0.00000 -0.00046 -0.00046 -3.10274 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.017574D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1923 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1874 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5029 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0039 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8796 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8585 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5626 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.442 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8867 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0084 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8551 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8211 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4271 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5477 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1874 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1923 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5029 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8551 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5477 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4271 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0084 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8867 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8211 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8585 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.442 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5627 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8796 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0039 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0617 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.473 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2421 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7474 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8414 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4435 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4978 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0506 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2348 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8156 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7372 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4518 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9574 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3982 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8548 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8548 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4992 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2477 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3982 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2462 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4993 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9788 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8743 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3787 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3787 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5169 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2638 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8743 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2301 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5169 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2348 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0505 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4978 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4518 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7371 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8156 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2422 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.473 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0617 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4435 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8414 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405281 -0.000111 -0.312819 2 1 0 -1.772059 0.000028 -1.324240 3 6 0 -0.983300 -1.206334 0.232139 4 1 0 -1.295412 -2.125822 -0.231406 5 1 0 -0.855888 -1.278515 1.296371 6 6 0 -0.983235 1.205930 0.232301 7 1 0 -0.855380 1.277936 1.296465 8 1 0 -1.295097 2.125543 -0.231134 9 6 0 1.405280 -0.000148 0.312817 10 1 0 1.772059 -0.000026 1.324238 11 6 0 0.983264 1.205908 -0.232292 12 1 0 1.295149 2.125509 0.231150 13 1 0 0.855411 1.277926 -1.296456 14 6 0 0.983270 -1.206356 -0.232151 15 1 0 0.855856 -1.278526 -1.296383 16 1 0 1.295359 -2.125855 0.231386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.389252 2.121265 0.000000 4 H 2.130104 2.437359 1.075986 0.000000 5 H 2.127355 3.056410 1.074259 1.801447 0.000000 6 C 1.389177 2.121146 2.412264 3.378320 2.705722 7 H 2.127344 3.056378 2.705688 3.756805 2.556451 8 H 2.130075 2.437250 3.378349 4.251365 3.756832 9 C 2.879353 3.574275 2.677071 3.479713 2.777496 10 H 3.574275 4.424388 3.199979 4.043317 2.922570 11 C 2.676960 3.199735 3.146742 4.036433 3.448427 12 H 3.479437 4.042854 4.036398 4.999878 4.165217 13 H 2.776985 2.921881 3.448044 4.164837 4.023268 14 C 2.677071 3.199978 2.020635 2.457195 2.392507 15 H 2.777495 2.922569 2.392507 2.545592 3.106838 16 H 3.479713 4.043317 2.457196 2.631781 2.545593 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075972 1.801485 0.000000 9 C 2.676960 2.776985 3.479437 0.000000 10 H 3.199735 2.921882 4.042854 1.075871 0.000000 11 C 2.020635 2.392258 2.456962 1.389177 2.121146 12 H 2.456961 2.545201 2.631174 2.130075 2.437250 13 H 2.392258 3.106452 2.545201 2.127344 3.056378 14 C 3.146742 3.448044 4.036398 1.389252 2.121265 15 H 3.448427 4.023268 4.165218 2.127355 3.056410 16 H 4.036433 4.164837 4.999878 2.130104 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.075972 0.000000 13 H 1.074234 1.801485 0.000000 14 C 2.412264 3.378349 2.705688 0.000000 15 H 2.705722 3.756832 2.556451 1.074259 0.000000 16 H 3.378320 4.251365 3.756805 1.075986 1.801447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412666 -0.000054 -0.277569 2 1 0 1.804628 -0.000185 -1.279500 3 6 0 0.977171 1.206161 0.256668 4 1 0 1.300768 2.125655 -0.198922 5 1 0 0.823177 1.278336 1.317380 6 6 0 0.977132 -1.206103 0.256818 7 1 0 0.822699 -1.278115 1.317451 8 1 0 1.300499 -2.125710 -0.198674 9 6 0 -1.412666 -0.000054 0.277569 10 1 0 -1.804629 -0.000185 1.279499 11 6 0 -0.977131 -1.206103 -0.256818 12 1 0 -1.300499 -2.125710 0.198674 13 1 0 -0.822698 -1.278115 -1.317451 14 6 0 -0.977171 1.206161 -0.256668 15 1 0 -0.823177 1.278336 -1.317380 16 1 0 -1.300769 2.125654 0.198922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909653 4.0330474 2.4714249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03228 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52885 -0.50794 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20671 0.28000 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34110 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57359 0.88002 0.88840 0.89371 Alpha virt. eigenvalues -- 0.93598 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07495 1.09166 1.12132 1.14689 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28956 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40626 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48840 1.61271 1.62736 1.67688 Alpha virt. eigenvalues -- 1.77725 1.95831 2.00043 2.28257 2.30787 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303649 0.407698 0.438402 -0.044493 -0.049723 0.438488 2 H 0.407698 0.468726 -0.042370 -0.002380 0.002274 -0.042389 3 C 0.438402 -0.042370 5.372971 0.387638 0.397076 -0.112867 4 H -0.044493 -0.002380 0.387638 0.471810 -0.024083 0.003388 5 H -0.049723 0.002274 0.397076 -0.024083 0.474396 0.000555 6 C 0.438488 -0.042389 -0.112867 0.003388 0.000555 5.373145 7 H -0.049716 0.002274 0.000557 -0.000042 0.001854 0.397087 8 H -0.044494 -0.002379 0.003387 -0.000062 -0.000042 0.387643 9 C -0.052605 0.000009 -0.055756 0.001083 -0.006378 -0.055771 10 H 0.000009 0.000004 0.000218 -0.000016 0.000396 0.000216 11 C -0.055771 0.000216 -0.018468 0.000187 0.000460 0.093257 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010558 13 H -0.006386 0.000397 0.000461 -0.000011 -0.000005 -0.020996 14 C -0.055756 0.000218 0.093450 -0.010555 -0.020985 -0.018468 15 H -0.006378 0.000396 -0.020985 -0.000562 0.000957 0.000460 16 H 0.001083 -0.000016 -0.010555 -0.000291 -0.000562 0.000187 7 8 9 10 11 12 1 C -0.049716 -0.044494 -0.052605 0.000009 -0.055771 0.001084 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 -0.000016 3 C 0.000557 0.003387 -0.055756 0.000218 -0.018468 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006378 0.000396 0.000460 -0.000011 6 C 0.397087 0.387643 -0.055771 0.000216 0.093257 -0.010558 7 H 0.474356 -0.024075 -0.006386 0.000397 -0.020995 -0.000563 8 H -0.024075 0.471776 0.001084 -0.000016 -0.010558 -0.000292 9 C -0.006386 0.001084 5.303649 0.407698 0.438488 -0.044494 10 H 0.000397 -0.000016 0.407698 0.468726 -0.042389 -0.002379 11 C -0.020995 -0.010558 0.438488 -0.042389 5.373145 0.387643 12 H -0.000563 -0.000292 -0.044494 -0.002379 0.387643 0.471776 13 H 0.000959 -0.000563 -0.049716 0.002274 0.397087 -0.024075 14 C 0.000461 0.000187 0.438402 -0.042370 -0.112867 0.003387 15 H -0.000005 -0.000011 -0.049723 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044493 -0.002380 0.003388 -0.000062 13 14 15 16 1 C -0.006386 -0.055756 -0.006378 0.001083 2 H 0.000397 0.000218 0.000396 -0.000016 3 C 0.000461 0.093450 -0.020985 -0.010555 4 H -0.000011 -0.010555 -0.000562 -0.000291 5 H -0.000005 -0.020985 0.000957 -0.000562 6 C -0.020996 -0.018468 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049716 0.438402 -0.049723 -0.044493 10 H 0.002274 -0.042370 0.002274 -0.002380 11 C 0.397087 -0.112867 0.000555 0.003388 12 H -0.024075 0.003387 -0.000042 -0.000062 13 H 0.474356 0.000557 0.001854 -0.000042 14 C 0.000557 5.372971 0.397076 0.387638 15 H 0.001854 0.397076 0.474396 -0.024083 16 H -0.000042 0.387638 -0.024083 0.471810 Mulliken charges: 1 1 C -0.225092 2 H 0.207337 3 C -0.433344 4 H 0.218391 5 H 0.223821 6 C -0.433377 7 H 0.223849 8 H 0.218415 9 C -0.225092 10 H 0.207337 11 C -0.433377 12 H 0.218415 13 H 0.223849 14 C -0.433344 15 H 0.223821 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017755 3 C 0.008868 6 C 0.008887 9 C -0.017755 11 C 0.008887 14 C 0.008868 Electronic spatial extent (au): = 569.9186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6423 ZZ= -36.8759 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3220 ZZ= 2.0884 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0039 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0028 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7092 YYYY= -308.2195 ZZZZ= -86.4898 XXXY= 0.0000 XXXZ= -13.2447 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6537 ZZZY= 0.0000 XXYY= -111.5034 XXZZ= -73.4694 YYZZ= -68.8163 XXYZ= 0.0000 YYXZ= -4.0262 ZZXY= 0.0000 N-N= 2.317557845001D+02 E-N=-1.001852547864D+03 KE= 2.312269599553D+02 1\1\GINC-DYN1195-203\FTS\RHF\3-21G\C6H10\OA1811\21-Oct-2013\0\\# opt=( ts,modredundant) hf/3-21g geom=connectivity\\Chair TS Bond Freeze 2\\0 ,1\C,-1.4052806785,-0.0001111593,-0.3128191857\H,-1.7720587237,0.00002 83934,-1.3242404005\C,-0.9833004266,-1.206333804,0.2321391869\H,-1.295 4117454,-2.1258215548,-0.2314060903\H,-0.8558880762,-1.2785150087,1.29 63706933\C,-0.9832350619,1.2059302624,0.2323006165\H,-0.8553796011,1.2 77935886,1.2964649989\H,-1.2950967468,2.125543082,-0.2311335822\C,1.40 52804773,-0.000148398,0.3128171733\H,1.7720590704,-0.0000263031,1.3242 381853\C,0.983264468,1.2059080007,-0.2322923512\H,1.2951487904,2.12550 92198,0.2311496589\H,0.8554105843,1.2779257626,-1.2964560854\C,0.98327 03189,-1.2063561696,-0.2321510826\H,0.8558560661,-1.2785255838,-1.2963 831671\H,1.2953592451,-2.1258554356,0.231386482\\Version=EM64M-G09RevD .01\State=1-A\HF=-231.6193224\RMSD=9.523e-09\RMSF=2.349e-05\Dipole=0., 0.0001931,0.\Quadrupole=-4.0943573,2.4698242,1.6245332,0.000075,1.3650 229,-0.0000128\PG=C01 [X(C6H10)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 46.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:30:05 2013.