Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06109 0.62701 0. H -1.40133 1.62477 0.21384 C -0.23486 0.01019 0.93002 H 0.05804 0.50707 1.83389 H 0.13532 -0.98516 0.76976 C -1.477 0.04053 -1.18791 H -2.11654 0.56019 -1.87392 H -1.16887 -0.9533 -1.45397 C 1.23599 -0.00825 -1.29322 H 1.57623 -1.00601 -1.50706 C 1.6519 0.57823 -0.10531 H 2.29144 0.05857 0.58069 H 1.34377 1.57206 0.16075 C 0.40975 0.60857 -2.22324 H 0.11685 0.11169 -3.12712 H 0.03957 1.60392 -2.06299 Add virtual bond connecting atoms C11 and C3 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.47D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2259 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3502 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.3636 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.3473 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2259 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 94.5585 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 83.4099 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 92.4237 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 109.6062 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 92.0772 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 94.8367 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 82.9768 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 92.0772 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 94.8367 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 81.031 calculate D2E/DX2 analytically ! ! A23 A(5,11,12) 79.8664 calculate D2E/DX2 analytically ! ! A24 A(5,11,13) 109.792 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A28 A(4,13,11) 85.094 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 94.5585 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 92.4237 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 82.8156 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -95.648 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -71.0451 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 84.352 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 108.9549 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 96.9512 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -83.0488 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) -55.3435 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,12) -177.118 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,9) -177.133 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,12) 61.0925 calculate D2E/DX2 analytically ! ! D19 D(1,6,14,9) 55.3435 calculate D2E/DX2 analytically ! ! D20 D(1,6,14,15) 177.133 calculate D2E/DX2 analytically ! ! D21 D(1,6,14,16) -65.4899 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,9) 177.118 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -61.0925 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 56.2847 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,9) -65.7631 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) 56.0264 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 173.4035 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -96.9512 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) -72.2334 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,3) 83.0488 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) 107.7666 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,6) 95.648 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,6) -84.352 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(5,11,13,4) 18.9861 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,4) 110.3454 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,4) -69.6546 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061093 0.627010 0.000000 2 1 0 -1.401330 1.624768 0.213840 3 6 0 -0.234859 0.010189 0.930020 4 1 0 0.058042 0.507072 1.833891 5 1 0 0.135325 -0.985161 0.769762 6 6 0 -1.477001 0.040532 -1.187911 7 1 0 -2.116545 0.560193 -1.873917 8 1 0 -1.168870 -0.953302 -1.453974 9 6 0 1.235988 -0.008248 -1.293224 10 1 0 1.576225 -1.006006 -1.507063 11 6 0 1.651896 0.578230 -0.105313 12 1 0 2.291440 0.058569 0.580693 13 1 0 1.343766 1.572064 0.160751 14 6 0 0.409754 0.608573 -2.223244 15 1 0 0.116854 0.111690 -3.127115 16 1 0 0.039570 1.603923 -2.062985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.711561 3.448685 2.665810 3.381119 2.534113 10 H 3.448685 4.329932 3.201883 3.969416 2.694543 11 C 2.715471 3.243346 2.225855 2.511165 2.347325 12 H 3.449610 4.027916 2.550795 2.599948 2.402905 13 H 2.588883 2.746115 2.350167 2.363619 2.893203 14 C 2.665810 3.201883 3.273631 4.073616 3.401967 15 H 3.381119 3.969416 4.073616 4.977085 4.048342 16 H 2.534113 2.694543 3.401967 4.048342 3.838877 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.715471 3.449610 2.588883 0.000000 10 H 3.243346 4.027916 2.746115 1.075644 0.000000 11 C 3.354271 4.162863 3.481552 1.388549 2.116704 12 H 4.162863 5.070213 4.139747 2.151745 2.450220 13 H 3.481552 4.139747 3.911285 2.150126 3.079300 14 C 2.225855 2.550795 2.350167 1.388549 2.116704 15 H 2.511165 2.599948 2.363619 2.151745 2.450220 16 H 2.347325 2.402905 2.893203 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148541 0.317629 0.646612 2 1 0 -1.488778 1.315387 0.860451 3 6 0 -0.322307 -0.299192 1.576632 4 1 0 -0.029406 0.197691 2.480503 5 1 0 0.047877 -1.294542 1.416373 6 6 0 -1.564449 -0.268849 -0.541299 7 1 0 -2.203992 0.250812 -1.227305 8 1 0 -1.256318 -1.262683 -0.807362 9 6 0 1.148541 -0.317629 -0.646612 10 1 0 1.488778 -1.315387 -0.860451 11 6 0 1.564449 0.268849 0.541299 12 1 0 2.203992 -0.250812 1.227305 13 1 0 1.256318 1.262683 0.807362 14 6 0 0.322307 0.299192 -1.576632 15 1 0 0.029406 -0.197691 -2.480503 16 1 0 -0.047877 1.294542 -1.416373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410763 3.9278582 2.4132190 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7683473047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579688852 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.09D-02 9.97D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.93D-03 1.97D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.41D-05 1.52D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.38D-07 1.37D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.72D-09 1.69D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.72D-11 1.36D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.35D-13 9.02D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.28D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17275 -11.17242 -11.16939 -11.16926 -11.15692 Alpha occ. eigenvalues -- -11.15662 -1.09488 -1.03023 -0.95024 -0.87358 Alpha occ. eigenvalues -- -0.76370 -0.75184 -0.65575 -0.64004 -0.61406 Alpha occ. eigenvalues -- -0.58203 -0.54017 -0.52018 -0.50553 -0.49909 Alpha occ. eigenvalues -- -0.47399 -0.30312 -0.27510 Alpha virt. eigenvalues -- 0.13016 0.18605 0.27050 0.27953 0.28535 Alpha virt. eigenvalues -- 0.29574 0.33005 0.34875 0.37052 0.37216 Alpha virt. eigenvalues -- 0.38672 0.39142 0.41953 0.52926 0.55633 Alpha virt. eigenvalues -- 0.57899 0.60198 0.88247 0.89689 0.91858 Alpha virt. eigenvalues -- 0.93506 0.97589 1.00955 1.03040 1.05609 Alpha virt. eigenvalues -- 1.05925 1.08276 1.11310 1.16711 1.17719 Alpha virt. eigenvalues -- 1.22202 1.29093 1.31452 1.31677 1.34551 Alpha virt. eigenvalues -- 1.36147 1.37159 1.41627 1.42163 1.42920 Alpha virt. eigenvalues -- 1.48769 1.55549 1.62109 1.63888 1.72213 Alpha virt. eigenvalues -- 1.76109 1.82355 2.10412 2.16904 2.27174 Alpha virt. eigenvalues -- 2.70568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311257 0.404366 0.451385 -0.046772 -0.050307 0.449312 2 H 0.404366 0.454456 -0.038475 -0.001295 0.001833 -0.038861 3 C 0.451385 -0.038475 5.350782 0.392258 0.400768 -0.092704 4 H -0.046772 -0.001295 0.392258 0.456928 -0.020579 0.002341 5 H -0.050307 0.001833 0.400768 -0.020579 0.455197 0.001638 6 C 0.449312 -0.038861 -0.092704 0.002341 0.001638 5.342331 7 H -0.046764 -0.001276 0.002333 -0.000045 0.000007 0.391640 8 H -0.049959 0.001827 0.001665 0.000005 0.001359 0.399603 9 C -0.066380 0.000427 -0.048679 0.000873 -0.006140 -0.041942 10 H 0.000427 0.000003 0.000279 -0.000008 0.000504 0.000263 11 C -0.041942 0.000263 0.049629 -0.005224 -0.015176 -0.012395 12 H 0.000857 -0.000006 -0.004452 -0.000347 -0.000620 0.000052 13 H -0.004985 0.000505 -0.014509 -0.000809 0.001104 0.000359 14 C -0.048679 0.000279 -0.015885 0.000097 0.000478 0.049629 15 H 0.000873 -0.000008 0.000097 0.000000 -0.000002 -0.005224 16 H -0.006140 0.000504 0.000478 -0.000002 0.000023 -0.015176 7 8 9 10 11 12 1 C -0.046764 -0.049959 -0.066380 0.000427 -0.041942 0.000857 2 H -0.001276 0.001827 0.000427 0.000003 0.000263 -0.000006 3 C 0.002333 0.001665 -0.048679 0.000279 0.049629 -0.004452 4 H -0.000045 0.000005 0.000873 -0.000008 -0.005224 -0.000347 5 H 0.000007 0.001359 -0.006140 0.000504 -0.015176 -0.000620 6 C 0.391640 0.399603 -0.041942 0.000263 -0.012395 0.000052 7 H 0.456203 -0.020622 0.000857 -0.000006 0.000052 0.000000 8 H -0.020622 0.453052 -0.004985 0.000505 0.000359 -0.000001 9 C 0.000857 -0.004985 5.311257 0.404366 0.449312 -0.046764 10 H -0.000006 0.000505 0.404366 0.454456 -0.038861 -0.001276 11 C 0.000052 0.000359 0.449312 -0.038861 5.342331 0.391640 12 H 0.000000 -0.000001 -0.046764 -0.001276 0.391640 0.456203 13 H -0.000001 0.000019 -0.049959 0.001827 0.399603 -0.020622 14 C -0.004452 -0.014509 0.451385 -0.038475 -0.092704 0.002333 15 H -0.000347 -0.000809 -0.046772 -0.001295 0.002341 -0.000045 16 H -0.000620 0.001104 -0.050307 0.001833 0.001638 0.000007 13 14 15 16 1 C -0.004985 -0.048679 0.000873 -0.006140 2 H 0.000505 0.000279 -0.000008 0.000504 3 C -0.014509 -0.015885 0.000097 0.000478 4 H -0.000809 0.000097 0.000000 -0.000002 5 H 0.001104 0.000478 -0.000002 0.000023 6 C 0.000359 0.049629 -0.005224 -0.015176 7 H -0.000001 -0.004452 -0.000347 -0.000620 8 H 0.000019 -0.014509 -0.000809 0.001104 9 C -0.049959 0.451385 -0.046772 -0.050307 10 H 0.001827 -0.038475 -0.001295 0.001833 11 C 0.399603 -0.092704 0.002341 0.001638 12 H -0.020622 0.002333 -0.000045 0.000007 13 H 0.453052 0.001665 0.000005 0.001359 14 C 0.001665 5.350782 0.392258 0.400768 15 H 0.000005 0.392258 0.456928 -0.020579 16 H 0.001359 0.400768 -0.020579 0.455197 Mulliken charges: 1 1 C -0.256547 2 H 0.215459 3 C -0.434971 4 H 0.222579 5 H 0.229914 6 C -0.430864 7 H 0.223042 8 H 0.231388 9 C -0.256547 10 H 0.215459 11 C -0.430864 12 H 0.223042 13 H 0.231388 14 C -0.434971 15 H 0.222579 16 H 0.229914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041089 3 C 0.017523 6 C 0.023566 9 C -0.041089 11 C 0.023566 14 C 0.017523 APT charges: 1 1 C -0.514836 2 H 0.476997 3 C -0.834203 4 H 0.515097 5 H 0.329506 6 C -0.830143 7 H 0.525715 8 H 0.331867 9 C -0.514836 10 H 0.476997 11 C -0.830143 12 H 0.525715 13 H 0.331867 14 C -0.834203 15 H 0.515097 16 H 0.329506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037840 3 C 0.010401 6 C 0.027439 9 C -0.037840 11 C 0.027439 14 C 0.010401 Electronic spatial extent (au): = 579.1798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1402 YY= -37.0298 ZZ= -37.9641 XY= -2.9300 XZ= 4.8954 YZ= 1.7613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7622 YY= 2.3483 ZZ= 1.4139 XY= -2.9300 XZ= 4.8954 YZ= 1.7613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.2270 YYYY= -90.3856 ZZZZ= -328.3544 XXXY= -15.3389 XXXZ= 22.9417 YYYX= -5.6189 YYYZ= 4.8509 ZZZX= 18.9017 ZZZY= 11.5118 XXYY= -76.4447 XXZZ= -120.8735 YYZZ= -71.4797 XXYZ= 1.9550 YYXZ= 2.4047 ZZXY= -5.0954 N-N= 2.297683473047D+02 E-N=-9.976819102378D+02 KE= 2.311275847306D+02 Symmetry AG KE= 1.141876871196D+02 Symmetry AU KE= 1.169398976110D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.715 -0.473 46.868 5.211 0.173 75.633 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042312896 -0.025304368 0.025995127 2 1 0.000746261 0.000780948 -0.000507923 3 6 0.019453374 0.014658514 -0.030128870 4 1 -0.006967648 -0.003454187 0.003790655 5 1 -0.016814842 -0.003803371 0.011017663 6 6 0.039657576 0.014001087 0.000291978 7 1 -0.005300820 -0.002742562 0.003278720 8 1 -0.017399723 -0.003864104 0.009076432 9 6 0.042312896 0.025304368 -0.025995127 10 1 -0.000746261 -0.000780948 0.000507923 11 6 -0.039657576 -0.014001087 -0.000291978 12 1 0.005300820 0.002742562 -0.003278720 13 1 0.017399723 0.003864104 -0.009076432 14 6 -0.019453374 -0.014658514 0.030128870 15 1 0.006967648 0.003454187 -0.003790655 16 1 0.016814842 0.003803371 -0.011017663 ------------------------------------------------------------------- Cartesian Forces: Max 0.042312896 RMS 0.017461425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018110052 RMS 0.006199301 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05090 0.00750 0.00913 0.01140 0.01349 Eigenvalues --- 0.01422 0.01966 0.02220 0.02367 0.02495 Eigenvalues --- 0.02787 0.03610 0.03832 0.04787 0.05113 Eigenvalues --- 0.06118 0.06232 0.07006 0.07058 0.07221 Eigenvalues --- 0.07643 0.08809 0.09089 0.12285 0.14177 Eigenvalues --- 0.14885 0.15056 0.17147 0.32427 0.32702 Eigenvalues --- 0.36702 0.37720 0.38845 0.39003 0.39779 Eigenvalues --- 0.39821 0.40321 0.40399 0.40490 0.43786 Eigenvalues --- 0.48793 0.53717 Eigenvectors required to have negative eigenvalues: R12 R6 D43 D5 A10 1 0.53228 -0.40235 0.16667 0.16049 0.15468 A24 D1 A28 D2 D37 1 0.14826 0.13959 -0.13614 -0.13604 0.13520 RFO step: Lambda0=1.070490312D-04 Lambda=-3.40394524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.04271741 RMS(Int)= 0.00464004 Iteration 2 RMS(Cart)= 0.00362937 RMS(Int)= 0.00241154 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00241146 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00241146 ClnCor: largest displacement from symmetrization is 1.20D-01 for atom 13. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00039 0.00000 -0.00045 -0.00045 2.03223 R2 2.62398 -0.01811 0.00000 -0.02413 -0.02385 2.60013 R3 2.62398 -0.01616 0.00000 -0.02186 -0.02217 2.60181 R4 2.02621 -0.00185 0.00000 -0.00173 -0.00199 2.02423 R5 2.02953 -0.00450 0.00000 -0.00929 -0.00870 2.02084 R6 4.20626 0.00233 0.00000 -0.05383 -0.05208 4.15417 R7 4.44117 0.00366 0.00000 0.04400 0.04407 4.48524 R8 4.46659 0.00591 0.00000 0.11163 0.11112 4.57771 R9 4.43580 0.00800 0.00000 0.10407 0.10313 4.53893 R10 2.02621 -0.00027 0.00000 0.00032 0.00032 2.02654 R11 2.02953 -0.00366 0.00000 -0.00556 -0.00556 2.02397 R12 4.20626 0.01796 0.00000 -0.02053 -0.02103 4.18523 R13 2.03267 0.00039 0.00000 -0.00028 -0.00028 2.03239 R14 2.62398 -0.01514 0.00000 -0.02181 -0.02150 2.60248 R15 2.62398 -0.01652 0.00000 -0.02228 -0.02255 2.60142 R16 2.02621 -0.00027 0.00000 0.00090 0.00090 2.02712 R17 2.02953 -0.00410 0.00000 -0.01027 -0.01003 2.01950 R18 2.02621 -0.00031 0.00000 0.00034 0.00034 2.02655 R19 2.02953 -0.00391 0.00000 -0.00578 -0.00578 2.02376 A1 2.05682 0.00241 0.00000 0.01234 0.01170 2.06852 A2 2.05682 0.00227 0.00000 0.01206 0.01139 2.06821 A3 2.16954 -0.00468 0.00000 -0.02440 -0.02865 2.14089 A4 2.11917 -0.00262 0.00000 -0.00946 -0.01302 2.10616 A5 2.11396 0.00206 0.00000 0.00712 0.00110 2.11507 A6 1.65036 0.00391 0.00000 0.04049 0.04146 1.69182 A7 1.45578 0.00412 0.00000 0.03798 0.03950 1.49528 A8 2.05005 0.00055 0.00000 0.00234 -0.00270 2.04734 A9 1.61310 0.00178 0.00000 0.03721 0.03729 1.65039 A10 1.91299 0.00245 0.00000 0.07654 0.07600 1.98899 A11 2.11917 -0.00216 0.00000 -0.00586 -0.01080 2.10838 A12 2.11396 0.00255 0.00000 0.00412 -0.00577 2.10819 A13 1.60705 0.00402 0.00000 0.05572 0.05679 1.66384 A14 2.05005 -0.00039 0.00000 0.00174 -0.00585 2.04420 A15 1.65521 0.00340 0.00000 0.04096 0.04040 1.69561 A16 1.44822 0.00801 0.00000 0.10078 0.10050 1.54872 A17 2.05682 0.00155 0.00000 0.00716 0.00673 2.06356 A18 2.05682 0.00169 0.00000 0.01166 0.01113 2.06796 A19 2.16954 -0.00324 0.00000 -0.01882 -0.02279 2.14675 A20 1.60705 0.00617 0.00000 0.06231 0.06246 1.66951 A21 1.65521 0.00085 0.00000 0.02727 0.02720 1.68241 A22 1.41426 0.00577 0.00000 0.05799 0.05911 1.47337 A23 1.39393 0.00162 0.00000 0.03307 0.03362 1.42755 A24 1.91623 -0.00032 0.00000 0.04080 0.03944 1.95567 A25 2.11917 -0.00244 0.00000 -0.00744 -0.01059 2.10858 A26 2.11396 0.00386 0.00000 0.01726 0.01246 2.12643 A27 2.05005 -0.00142 0.00000 -0.00983 -0.01315 2.03689 A28 1.48517 0.00027 0.00000 -0.04210 -0.04138 1.44379 A29 1.65036 -0.00024 0.00000 0.03276 0.03369 1.68405 A30 1.61310 0.00753 0.00000 0.06972 0.06910 1.68220 A31 1.44540 0.00826 0.00000 0.09935 0.09924 1.54465 A32 2.11917 -0.00210 0.00000 -0.00653 -0.01175 2.10743 A33 2.11396 0.00221 0.00000 0.00271 -0.00555 2.10842 A34 2.05005 -0.00012 0.00000 0.00381 -0.00590 2.04414 D1 0.00000 0.00571 0.00000 0.09223 0.09219 0.09219 D2 3.14159 -0.00540 0.00000 -0.09488 -0.09560 3.04599 D3 -1.66937 0.00154 0.00000 0.02446 0.02475 -1.64462 D4 -1.23997 0.00011 0.00000 0.01811 0.01836 -1.22161 D5 -3.14159 -0.00179 0.00000 -0.02320 -0.02271 3.11888 D6 0.00000 -0.01290 0.00000 -0.21031 -0.21051 -0.21051 D7 1.47222 -0.00596 0.00000 -0.09097 -0.09016 1.38206 D8 1.90162 -0.00739 0.00000 -0.09733 -0.09654 1.80508 D9 0.00000 -0.00810 0.00000 -0.11599 -0.11543 -0.11543 D10 3.14159 0.00986 0.00000 0.11738 0.11695 -3.02465 D11 1.69212 -0.00184 0.00000 -0.03390 -0.03417 1.65794 D12 3.14159 -0.00060 0.00000 -0.00055 -0.00054 3.14105 D13 0.00000 0.01736 0.00000 0.23281 0.23183 0.23183 D14 -1.44948 0.00566 0.00000 0.08154 0.08071 -1.36876 D15 -0.96593 -0.00305 0.00000 -0.00974 -0.00970 -0.97562 D16 -3.09129 -0.00142 0.00000 -0.01243 -0.01262 -3.10391 D17 -3.09155 -0.00101 0.00000 -0.00869 -0.00787 -3.09942 D18 1.06626 0.00061 0.00000 -0.01138 -0.01079 1.05547 D19 0.96593 0.00333 0.00000 0.01216 0.01187 0.97780 D20 3.09155 0.00210 0.00000 0.01720 0.01620 3.10775 D21 -1.14301 0.00093 0.00000 0.01093 0.01181 -1.13121 D22 3.09129 0.00197 0.00000 0.01694 0.01593 3.10722 D23 -1.06626 0.00074 0.00000 0.02198 0.02025 -1.04601 D24 0.98235 -0.00043 0.00000 0.01571 0.01586 0.99822 D25 -1.14778 0.00151 0.00000 0.01803 0.01705 -1.13073 D26 0.97784 0.00027 0.00000 0.02307 0.02138 0.99922 D27 3.02646 -0.00089 0.00000 0.01679 0.01699 3.04345 D28 -1.69212 0.00216 0.00000 0.02480 0.02516 -1.66696 D29 -1.26071 -0.00015 0.00000 0.01131 0.01155 -1.24916 D30 0.00000 0.00671 0.00000 0.09469 0.09437 0.09437 D31 3.14159 -0.00325 0.00000 -0.07067 -0.07178 3.06981 D32 1.44948 -0.00491 0.00000 -0.08404 -0.08303 1.36645 D33 1.88088 -0.00723 0.00000 -0.09752 -0.09664 1.78425 D34 3.14159 -0.00036 0.00000 -0.01414 -0.01381 3.12778 D35 0.00000 -0.01033 0.00000 -0.17951 -0.17996 -0.17996 D36 1.66937 0.00078 0.00000 -0.01145 -0.01210 1.65727 D37 0.00000 -0.00767 0.00000 -0.11318 -0.11269 -0.11269 D38 3.14159 0.01033 0.00000 0.12430 0.12366 -3.01793 D39 -1.47222 0.00785 0.00000 0.09738 0.09634 -1.37588 D40 3.14159 -0.00059 0.00000 -0.00435 -0.00424 3.13735 D41 0.00000 0.01741 0.00000 0.23313 0.23210 0.23210 D42 0.33137 -0.00218 0.00000 -0.01086 -0.01138 0.31999 D43 1.92589 0.00614 0.00000 0.09173 0.09321 2.01910 D44 -1.21570 -0.00344 0.00000 -0.06731 -0.06647 -1.28217 Item Value Threshold Converged? Maximum Force 0.018110 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.182151 0.001800 NO RMS Displacement 0.044977 0.001200 NO Predicted change in Energy=-2.403767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103010 0.616168 0.032999 2 1 0 -1.439508 1.615732 0.243101 3 6 0 -0.234513 0.016267 0.915617 4 1 0 0.032589 0.499834 1.833351 5 1 0 0.059242 -1.004954 0.795660 6 6 0 -1.453860 0.043924 -1.169111 7 1 0 -2.134346 0.537962 -1.834618 8 1 0 -1.231004 -0.983653 -1.372942 9 6 0 1.277841 0.006368 -1.329052 10 1 0 1.622928 -0.989735 -1.542078 11 6 0 1.622822 0.570992 -0.121246 12 1 0 2.289901 0.066606 0.550536 13 1 0 1.366457 1.579199 0.123414 14 6 0 0.414198 0.606076 -2.217612 15 1 0 0.173464 0.135438 -3.150672 16 1 0 0.135960 1.633872 -2.103137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075408 0.000000 3 C 1.375930 2.112482 0.000000 4 H 2.131757 2.437456 1.071175 0.000000 5 H 2.135537 3.069132 1.069380 1.828086 0.000000 6 C 1.376817 2.113085 2.415298 3.381148 2.692573 7 H 2.134892 2.441578 3.383094 4.260406 3.756432 8 H 2.133653 3.067877 2.688928 3.752028 2.523494 9 C 2.809892 3.527847 2.706631 3.434379 2.649936 10 H 3.534194 4.399300 3.240739 4.017650 2.812537 11 C 2.730566 3.256086 2.198294 2.520785 2.401897 12 H 3.475875 4.050037 2.551172 2.632253 2.486798 13 H 2.652145 2.808754 2.373488 2.422420 2.972974 14 C 2.714271 3.242026 3.253586 4.070284 3.435291 15 H 3.463560 4.038643 4.088441 4.999311 4.109389 16 H 2.670926 2.826174 3.444818 4.097885 3.920754 6 7 8 9 10 6 C 0.000000 7 H 1.072397 0.000000 8 H 1.071040 1.828793 0.000000 9 C 2.736637 3.490159 2.697475 0.000000 10 H 3.267137 4.066516 2.858946 1.075494 0.000000 11 C 3.292688 4.129533 3.482525 1.377174 2.110600 12 H 4.119884 5.048277 4.147238 2.135591 2.437159 13 H 3.461485 4.144115 3.943868 2.142734 3.072306 14 C 2.214726 2.578061 2.438728 1.376614 2.112816 15 H 2.565763 2.687008 2.526898 2.134152 2.440192 16 H 2.434721 2.535234 3.041909 2.133510 3.067438 11 12 13 14 15 11 C 0.000000 12 H 1.072703 0.000000 13 H 1.068674 1.822943 0.000000 14 C 2.420072 3.387024 2.708167 0.000000 15 H 3.386409 4.264151 3.771912 1.072406 0.000000 16 H 2.695990 3.760022 2.544531 1.070927 1.828672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.360817 -0.150140 0.315530 2 1 0 -1.747655 -0.197626 1.317829 3 6 0 -0.915655 -1.311697 -0.272516 4 1 0 -1.030918 -2.254195 0.223294 5 1 0 -0.603856 -1.330342 -1.295262 6 6 0 -1.210413 1.085547 -0.272757 7 1 0 -1.569384 1.972032 0.212340 8 1 0 -0.930571 1.171901 -1.302979 9 6 0 1.361383 0.150954 -0.312532 10 1 0 1.757285 0.197768 -1.311410 11 6 0 1.203295 -1.087735 0.268213 12 1 0 1.547415 -1.974805 -0.227147 13 1 0 0.876420 -1.198560 1.279615 14 6 0 0.923029 1.316043 0.275242 15 1 0 1.068641 2.262339 -0.207848 16 1 0 0.627685 1.333662 1.304488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451687 3.8327410 2.4021640 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 229.8563212620 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.696861 -0.688386 0.142572 0.142069 Ang= -91.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.603516679 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.025215447 -0.012304836 0.014748071 2 1 0.001013693 0.000627503 -0.000568157 3 6 0.019165257 0.010239338 -0.013755891 4 1 -0.003885093 -0.003143262 0.004214573 5 1 -0.009595243 -0.004125475 0.006890512 6 6 0.022873956 0.009636457 -0.008609340 7 1 -0.002865579 -0.002215427 0.000823116 8 1 -0.008961202 -0.002321322 0.003777398 9 6 0.026218600 0.012884588 -0.014332658 10 1 -0.000896069 -0.000545564 0.000432012 11 6 -0.024520058 -0.011993935 0.009461136 12 1 0.003765567 0.002350006 -0.001659771 13 1 0.011501591 0.005630399 -0.006818454 14 6 -0.019164649 -0.009532546 0.013628335 15 1 0.002682623 0.002449356 -0.002254201 16 1 0.007882054 0.002364721 -0.005976682 ------------------------------------------------------------------- Cartesian Forces: Max 0.026218600 RMS 0.010766840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009108894 RMS 0.002640469 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05074 0.00751 0.01005 0.01247 0.01349 Eigenvalues --- 0.01423 0.01973 0.02187 0.02355 0.02491 Eigenvalues --- 0.02777 0.03592 0.03817 0.04767 0.05102 Eigenvalues --- 0.06113 0.06226 0.06985 0.07035 0.07181 Eigenvalues --- 0.07600 0.08674 0.09031 0.12189 0.14131 Eigenvalues --- 0.14767 0.14943 0.17054 0.32385 0.32666 Eigenvalues --- 0.36674 0.37691 0.38839 0.39003 0.39779 Eigenvalues --- 0.39821 0.40321 0.40398 0.40492 0.43732 Eigenvalues --- 0.48786 0.53902 Eigenvectors required to have negative eigenvalues: R12 R6 D43 D5 A10 1 -0.53284 0.40445 -0.16749 -0.15901 -0.15622 A24 D1 D2 A28 R3 1 -0.14627 -0.13765 0.13713 0.13468 0.13213 RFO step: Lambda0=4.412325168D-06 Lambda=-1.71469121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.02598749 RMS(Int)= 0.00233054 Iteration 2 RMS(Cart)= 0.00157988 RMS(Int)= 0.00173043 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00173042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 0.00016 0.00000 -0.00052 -0.00052 2.03171 R2 2.60013 -0.00088 0.00000 0.00512 0.00532 2.60545 R3 2.60181 -0.00045 0.00000 0.00553 0.00537 2.60718 R4 2.02423 0.00014 0.00000 0.00156 0.00153 2.02576 R5 2.02084 -0.00042 0.00000 0.00157 0.00209 2.02293 R6 4.15417 -0.00151 0.00000 -0.11256 -0.11233 4.04184 R7 4.48524 0.00181 0.00000 0.03141 0.03191 4.51715 R8 4.57771 0.00416 0.00000 0.11435 0.11403 4.69174 R9 4.53893 0.00408 0.00000 0.05233 0.05190 4.59083 R10 2.02654 0.00029 0.00000 0.00149 0.00149 2.02803 R11 2.02397 -0.00036 0.00000 0.00098 0.00098 2.02495 R12 4.18523 0.00292 0.00000 -0.11325 -0.11353 4.07170 R13 2.03239 0.00013 0.00000 -0.00066 -0.00066 2.03173 R14 2.60248 -0.00086 0.00000 0.00320 0.00335 2.60583 R15 2.60142 -0.00037 0.00000 0.00593 0.00573 2.60716 R16 2.02712 0.00020 0.00000 0.00098 0.00098 2.02809 R17 2.01950 -0.00032 0.00000 0.00047 0.00067 2.02017 R18 2.02655 0.00028 0.00000 0.00153 0.00153 2.02808 R19 2.02376 -0.00042 0.00000 0.00098 0.00098 2.02474 A1 2.06852 0.00034 0.00000 0.00396 0.00339 2.07191 A2 2.06821 0.00039 0.00000 0.00428 0.00364 2.07185 A3 2.14089 -0.00117 0.00000 -0.01820 -0.02153 2.11936 A4 2.10616 -0.00063 0.00000 -0.00645 -0.00984 2.09632 A5 2.11507 0.00004 0.00000 -0.01276 -0.01837 2.09670 A6 1.69182 0.00195 0.00000 0.03492 0.03540 1.72722 A7 1.49528 0.00204 0.00000 0.02836 0.02980 1.52508 A8 2.04734 -0.00059 0.00000 -0.00963 -0.01505 2.03229 A9 1.65039 0.00144 0.00000 0.04025 0.04005 1.69043 A10 1.98899 0.00276 0.00000 0.08228 0.08203 2.07102 A11 2.10838 -0.00055 0.00000 -0.00665 -0.00932 2.09905 A12 2.10819 -0.00012 0.00000 -0.01327 -0.01903 2.08916 A13 1.66384 0.00202 0.00000 0.04723 0.04795 1.71179 A14 2.04420 -0.00107 0.00000 -0.01355 -0.01759 2.02662 A15 1.69561 0.00167 0.00000 0.02786 0.02745 1.72306 A16 1.54872 0.00404 0.00000 0.07241 0.07286 1.62157 A17 2.06356 0.00025 0.00000 0.00477 0.00428 2.06784 A18 2.06796 0.00029 0.00000 0.00533 0.00480 2.07275 A19 2.14675 -0.00091 0.00000 -0.01922 -0.02251 2.12424 A20 1.66951 0.00298 0.00000 0.04946 0.04997 1.71949 A21 1.68241 0.00101 0.00000 0.02859 0.02824 1.71065 A22 1.47337 0.00307 0.00000 0.04518 0.04641 1.51978 A23 1.42755 0.00118 0.00000 0.03409 0.03433 1.46188 A24 1.95567 0.00123 0.00000 0.06771 0.06738 2.02305 A25 2.10858 -0.00046 0.00000 -0.00336 -0.00669 2.10189 A26 2.12643 0.00048 0.00000 -0.01198 -0.01725 2.10918 A27 2.03689 -0.00095 0.00000 -0.00877 -0.01328 2.02362 A28 1.44379 -0.00126 0.00000 -0.06974 -0.06938 1.37441 A29 1.68405 0.00085 0.00000 0.03586 0.03668 1.72073 A30 1.68220 0.00300 0.00000 0.04198 0.04155 1.72375 A31 1.54465 0.00400 0.00000 0.07235 0.07266 1.61730 A32 2.10743 -0.00058 0.00000 -0.00714 -0.01000 2.09743 A33 2.10842 -0.00013 0.00000 -0.01363 -0.01883 2.08959 A34 2.04414 -0.00109 0.00000 -0.01379 -0.01857 2.02558 D1 0.09219 0.00366 0.00000 0.09222 0.09176 0.18396 D2 3.04599 -0.00388 0.00000 -0.09234 -0.09197 2.95402 D3 -1.64462 0.00088 0.00000 0.02429 0.02454 -1.62008 D4 -1.22161 0.00070 0.00000 0.02069 0.02017 -1.20144 D5 3.11888 -0.00077 0.00000 -0.00997 -0.01001 3.10887 D6 -0.21051 -0.00831 0.00000 -0.19452 -0.19374 -0.40425 D7 1.38206 -0.00355 0.00000 -0.07790 -0.07723 1.30483 D8 1.80508 -0.00373 0.00000 -0.08150 -0.08160 1.72348 D9 -0.11543 -0.00440 0.00000 -0.09370 -0.09314 -0.20857 D10 -3.02465 0.00465 0.00000 0.07899 0.07816 -2.94648 D11 1.65794 -0.00128 0.00000 -0.03250 -0.03247 1.62547 D12 3.14105 0.00003 0.00000 0.00849 0.00865 -3.13349 D13 0.23183 0.00908 0.00000 0.18118 0.17995 0.41178 D14 -1.36876 0.00315 0.00000 0.06969 0.06931 -1.29945 D15 -0.97562 -0.00010 0.00000 -0.00118 -0.00149 -0.97711 D16 -3.10391 -0.00039 0.00000 -0.01266 -0.01237 -3.11628 D17 -3.09942 -0.00006 0.00000 -0.00821 -0.00765 -3.10707 D18 1.05547 -0.00035 0.00000 -0.01969 -0.01853 1.03694 D19 0.97780 0.00046 0.00000 0.00334 0.00304 0.98083 D20 3.10775 0.00064 0.00000 0.01186 0.01149 3.11924 D21 -1.13121 0.00008 0.00000 0.00727 0.00719 -1.12402 D22 3.10722 0.00062 0.00000 0.01152 0.01107 3.11829 D23 -1.04601 0.00081 0.00000 0.02004 0.01952 -1.02649 D24 0.99822 0.00025 0.00000 0.01545 0.01522 1.01344 D25 -1.13073 0.00013 0.00000 0.00834 0.00758 -1.12316 D26 0.99922 0.00032 0.00000 0.01686 0.01603 1.01525 D27 3.04345 -0.00024 0.00000 0.01228 0.01173 3.05518 D28 -1.66696 0.00100 0.00000 0.02642 0.02670 -1.64026 D29 -1.24916 0.00051 0.00000 0.02054 0.01996 -1.22921 D30 0.09437 0.00397 0.00000 0.09054 0.09035 0.18472 D31 3.06981 -0.00296 0.00000 -0.08654 -0.08633 2.98348 D32 1.36645 -0.00316 0.00000 -0.07308 -0.07239 1.29405 D33 1.78425 -0.00365 0.00000 -0.07896 -0.07914 1.70511 D34 3.12778 -0.00019 0.00000 -0.00897 -0.00874 3.11904 D35 -0.17996 -0.00712 0.00000 -0.18605 -0.18542 -0.36539 D36 1.65727 -0.00025 0.00000 -0.02122 -0.02120 1.63607 D37 -0.11269 -0.00421 0.00000 -0.09195 -0.09134 -0.20403 D38 -3.01793 0.00494 0.00000 0.08329 0.08248 -2.93546 D39 -1.37588 0.00392 0.00000 0.07856 0.07820 -1.29768 D40 3.13735 -0.00004 0.00000 0.00783 0.00806 -3.13778 D41 0.23210 0.00911 0.00000 0.18307 0.18188 0.41398 D42 0.31999 -0.00083 0.00000 0.00160 0.00134 0.32133 D43 2.01910 0.00415 0.00000 0.09925 0.09906 2.11816 D44 -1.28217 -0.00247 0.00000 -0.07043 -0.06945 -1.35163 Item Value Threshold Converged? Maximum Force 0.009109 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.101728 0.001800 NO RMS Displacement 0.026399 0.001200 NO Predicted change in Energy=-1.127363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123804 0.607116 0.050275 2 1 0 -1.456475 1.608234 0.257659 3 6 0 -0.211907 0.022162 0.903038 4 1 0 0.025204 0.488376 1.838758 5 1 0 0.005410 -1.022945 0.822591 6 6 0 -1.420728 0.050942 -1.176904 7 1 0 -2.128158 0.526095 -1.829207 8 1 0 -1.259629 -0.996077 -1.338241 9 6 0 1.300249 0.014934 -1.347156 10 1 0 1.645368 -0.980808 -1.560048 11 6 0 1.590065 0.561887 -0.114943 12 1 0 2.285052 0.078288 0.544548 13 1 0 1.394090 1.593259 0.086760 14 6 0 0.391609 0.600091 -2.204709 15 1 0 0.182065 0.151264 -3.156778 16 1 0 0.180752 1.647279 -2.121432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075135 0.000000 3 C 1.378743 2.116858 0.000000 4 H 2.129082 2.439124 1.071984 0.000000 5 H 2.128073 3.062574 1.070489 1.821284 0.000000 6 C 1.379659 2.117642 2.405875 3.372874 2.680500 7 H 2.132544 2.444830 3.375074 4.253511 3.739474 8 H 2.125242 3.060733 2.675418 3.734664 2.504045 9 C 2.859986 3.565608 2.711095 3.464092 2.731593 10 H 3.575326 4.430421 3.243796 4.041697 2.892786 11 C 2.719269 3.242696 2.138852 2.504225 2.429360 12 H 3.484862 4.052414 2.523186 2.636297 2.546917 13 H 2.704367 2.855723 2.390372 2.482763 3.051950 14 C 2.716887 3.239602 3.218123 4.061570 3.456579 15 H 3.492604 4.057827 4.080929 5.009354 4.152752 16 H 2.738634 2.888271 3.455807 4.129208 3.978456 6 7 8 9 10 6 C 0.000000 7 H 1.073185 0.000000 8 H 1.071556 1.820000 0.000000 9 C 2.726535 3.499661 2.752308 0.000000 10 H 3.257645 4.072186 2.913493 1.075144 0.000000 11 C 3.233217 4.094528 3.470513 1.378948 2.114544 12 H 4.086190 5.031069 4.154987 2.133634 2.441353 13 H 3.449462 4.149216 3.972092 2.134485 3.066095 14 C 2.154649 2.548667 2.454609 1.379649 2.118193 15 H 2.549296 2.690738 2.588813 2.131585 2.443847 16 H 2.450543 2.583314 3.110533 2.125400 3.060571 11 12 13 14 15 11 C 0.000000 12 H 1.073221 0.000000 13 H 1.069027 1.816182 0.000000 14 C 2.409330 3.378730 2.691130 0.000000 15 H 3.376956 4.257663 3.750852 1.073215 0.000000 16 H 2.681462 3.741291 2.520163 1.071447 1.819341 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 -1.395164 -0.049804 0.306994 2 1 0 -1.779923 -0.064903 1.310811 3 6 0 -0.988662 -1.236871 -0.264462 4 1 0 -1.211476 -2.168987 0.215812 5 1 0 -0.765356 -1.281002 -1.310470 6 6 0 -1.090179 1.166859 -0.267614 7 1 0 -1.409709 2.079861 0.197203 8 1 0 -0.878987 1.220456 -1.316784 9 6 0 1.397018 0.050379 -0.303908 10 1 0 1.795391 0.064629 -1.302422 11 6 0 1.083341 -1.167556 0.261548 12 1 0 1.388461 -2.081241 -0.211617 13 1 0 0.822397 -1.240851 1.295644 14 6 0 0.995630 1.240170 0.267681 15 1 0 1.250559 2.174157 -0.195427 16 1 0 0.776736 1.278818 1.315818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826356 3.8578511 2.4176524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2557685100 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999266 0.000641 0.001427 0.038278 Ang= 4.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.614342999 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.012529774 -0.006664454 0.006932614 2 1 0.000900452 0.000645245 -0.000507719 3 6 0.011289538 0.006263025 -0.007359808 4 1 -0.001945858 -0.002106466 0.003157204 5 1 -0.003830988 -0.002023227 0.003827924 6 6 0.012605456 0.006295579 -0.005697846 7 1 -0.001478005 -0.001216646 -0.000089330 8 1 -0.003985680 -0.001104382 0.000544394 9 6 0.013344314 0.007138454 -0.007144680 10 1 -0.000852948 -0.000575156 0.000318468 11 6 -0.014676740 -0.008126329 0.007462855 12 1 0.002434088 0.001395556 -0.000751413 13 1 0.006799816 0.003901978 -0.003643611 14 6 -0.011313433 -0.006162064 0.007374065 15 1 0.000673403 0.001191622 -0.001284540 16 1 0.002566358 0.001147263 -0.003138578 ------------------------------------------------------------------- Cartesian Forces: Max 0.014676740 RMS 0.005983754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004307839 RMS 0.001358341 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05040 0.00749 0.01046 0.01317 0.01348 Eigenvalues --- 0.01435 0.02000 0.02179 0.02346 0.02492 Eigenvalues --- 0.02751 0.03554 0.03785 0.04721 0.05065 Eigenvalues --- 0.06105 0.06212 0.06940 0.06979 0.07107 Eigenvalues --- 0.07470 0.08632 0.08992 0.11945 0.13997 Eigenvalues --- 0.14456 0.14643 0.16813 0.32234 0.32569 Eigenvalues --- 0.36583 0.37580 0.38826 0.39001 0.39779 Eigenvalues --- 0.39820 0.40320 0.40395 0.40497 0.43638 Eigenvalues --- 0.48767 0.54046 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 -0.53643 0.40698 -0.16353 -0.15665 -0.15586 A24 D2 D1 A28 R3 1 -0.14519 0.13458 -0.13282 0.13256 0.13249 RFO step: Lambda0=7.242038521D-07 Lambda=-7.24316156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.02006303 RMS(Int)= 0.00167524 Iteration 2 RMS(Cart)= 0.00112750 RMS(Int)= 0.00122628 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00122628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 0.00022 0.00000 0.00044 0.00044 2.03215 R2 2.60545 0.00170 0.00000 0.00936 0.00939 2.61484 R3 2.60718 0.00148 0.00000 0.01015 0.01011 2.61729 R4 2.02576 0.00085 0.00000 0.00394 0.00388 2.02963 R5 2.02293 0.00049 0.00000 0.00417 0.00422 2.02715 R6 4.04184 -0.00218 0.00000 -0.13181 -0.13185 3.91000 R7 4.51715 0.00081 0.00000 0.02430 0.02439 4.54154 R8 4.69174 0.00238 0.00000 0.10292 0.10282 4.79456 R9 4.59083 0.00115 0.00000 -0.00955 -0.00949 4.58133 R10 2.02803 0.00049 0.00000 0.00303 0.00303 2.03106 R11 2.02495 0.00040 0.00000 0.00265 0.00265 2.02760 R12 4.07170 -0.00226 0.00000 -0.15481 -0.15499 3.91671 R13 2.03173 0.00020 0.00000 0.00021 0.00021 2.03193 R14 2.60583 0.00151 0.00000 0.00777 0.00781 2.61365 R15 2.60716 0.00154 0.00000 0.01034 0.01030 2.61746 R16 2.02809 0.00049 0.00000 0.00221 0.00221 2.03030 R17 2.02017 0.00073 0.00000 0.00523 0.00557 2.02574 R18 2.02808 0.00051 0.00000 0.00305 0.00305 2.03113 R19 2.02474 0.00037 0.00000 0.00285 0.00285 2.02759 A1 2.07191 -0.00018 0.00000 -0.00191 -0.00246 2.06946 A2 2.07185 -0.00020 0.00000 -0.00291 -0.00350 2.06835 A3 2.11936 -0.00004 0.00000 -0.01187 -0.01429 2.10506 A4 2.09632 0.00000 0.00000 -0.00829 -0.01057 2.08575 A5 2.09670 -0.00005 0.00000 -0.01383 -0.01738 2.07932 A6 1.72722 0.00079 0.00000 0.02951 0.02955 1.75677 A7 1.52508 0.00096 0.00000 0.02832 0.02948 1.55456 A8 2.03229 -0.00117 0.00000 -0.02494 -0.02857 2.00373 A9 1.69043 0.00094 0.00000 0.04085 0.04058 1.73101 A10 2.07102 0.00165 0.00000 0.05833 0.05776 2.12878 A11 2.09905 -0.00002 0.00000 -0.01044 -0.01193 2.08712 A12 2.08916 -0.00023 0.00000 -0.00770 -0.01081 2.07835 A13 1.71179 0.00103 0.00000 0.04197 0.04218 1.75398 A14 2.02662 -0.00098 0.00000 -0.02444 -0.02632 2.00030 A15 1.72306 0.00065 0.00000 0.02068 0.02053 1.74360 A16 1.62157 0.00145 0.00000 0.04584 0.04595 1.66752 A17 2.06784 -0.00002 0.00000 0.00140 0.00064 2.06848 A18 2.07275 -0.00023 0.00000 -0.00211 -0.00275 2.07000 A19 2.12424 -0.00015 0.00000 -0.01599 -0.01851 2.10573 A20 1.71949 0.00119 0.00000 0.04062 0.04107 1.76056 A21 1.71065 0.00082 0.00000 0.02983 0.02990 1.74055 A22 1.51978 0.00151 0.00000 0.04094 0.04168 1.56146 A23 1.46188 0.00060 0.00000 0.02722 0.02751 1.48940 A24 2.02305 0.00125 0.00000 0.07789 0.07827 2.10132 A25 2.10189 0.00000 0.00000 -0.00791 -0.01112 2.09077 A26 2.10918 -0.00027 0.00000 -0.02278 -0.02761 2.08157 A27 2.02362 -0.00085 0.00000 -0.01836 -0.02305 2.00056 A28 1.37441 -0.00114 0.00000 -0.07216 -0.07205 1.30236 A29 1.72073 0.00085 0.00000 0.03522 0.03578 1.75650 A30 1.72375 0.00086 0.00000 0.02394 0.02378 1.74752 A31 1.61730 0.00139 0.00000 0.04792 0.04780 1.66511 A32 2.09743 -0.00002 0.00000 -0.00944 -0.01089 2.08654 A33 2.08959 -0.00026 0.00000 -0.00883 -0.01175 2.07784 A34 2.02558 -0.00096 0.00000 -0.02436 -0.02632 1.99925 D1 0.18396 0.00199 0.00000 0.08440 0.08388 0.26784 D2 2.95402 -0.00201 0.00000 -0.06609 -0.06561 2.88841 D3 -1.62008 0.00037 0.00000 0.01941 0.01978 -1.60031 D4 -1.20144 0.00057 0.00000 0.01800 0.01747 -1.18396 D5 3.10887 -0.00031 0.00000 -0.00483 -0.00507 3.10380 D6 -0.40425 -0.00431 0.00000 -0.15532 -0.15455 -0.55881 D7 1.30483 -0.00193 0.00000 -0.06982 -0.06917 1.23566 D8 1.72348 -0.00172 0.00000 -0.07122 -0.07147 1.65200 D9 -0.20857 -0.00211 0.00000 -0.07661 -0.07613 -0.28470 D10 -2.94648 0.00159 0.00000 0.04900 0.04855 -2.89793 D11 1.62547 -0.00067 0.00000 -0.02805 -0.02812 1.59734 D12 -3.13349 0.00018 0.00000 0.01249 0.01263 -3.12086 D13 0.41178 0.00388 0.00000 0.13811 0.13732 0.54910 D14 -1.29945 0.00162 0.00000 0.06105 0.06064 -1.23881 D15 -0.97711 0.00062 0.00000 0.00785 0.00775 -0.96936 D16 -3.11628 0.00010 0.00000 -0.00255 -0.00174 -3.11802 D17 -3.10707 0.00019 0.00000 -0.00130 -0.00119 -3.10826 D18 1.03694 -0.00034 0.00000 -0.01170 -0.01068 1.02626 D19 0.98083 -0.00027 0.00000 -0.00448 -0.00474 0.97610 D20 3.11924 0.00019 0.00000 0.00208 0.00202 3.12126 D21 -1.12402 -0.00041 0.00000 -0.01024 -0.01060 -1.13462 D22 3.11829 0.00016 0.00000 0.00152 0.00143 3.11972 D23 -1.02649 0.00062 0.00000 0.00809 0.00818 -1.01830 D24 1.01344 0.00002 0.00000 -0.00423 -0.00443 1.00900 D25 -1.12316 -0.00046 0.00000 -0.01155 -0.01209 -1.13525 D26 1.01525 -0.00001 0.00000 -0.00498 -0.00534 1.00991 D27 3.05518 -0.00060 0.00000 -0.01731 -0.01796 3.03722 D28 -1.64026 0.00040 0.00000 0.02854 0.02873 -1.61153 D29 -1.22921 0.00054 0.00000 0.03050 0.03017 -1.19904 D30 0.18472 0.00215 0.00000 0.08813 0.08783 0.27256 D31 2.98348 -0.00186 0.00000 -0.08320 -0.08250 2.90098 D32 1.29405 -0.00182 0.00000 -0.06482 -0.06439 1.22966 D33 1.70511 -0.00168 0.00000 -0.06286 -0.06295 1.64216 D34 3.11904 -0.00007 0.00000 -0.00523 -0.00529 3.11375 D35 -0.36539 -0.00409 0.00000 -0.17657 -0.17562 -0.54101 D36 1.63607 -0.00038 0.00000 -0.02750 -0.02728 1.60880 D37 -0.20403 -0.00195 0.00000 -0.07593 -0.07542 -0.27945 D38 -2.93546 0.00170 0.00000 0.04780 0.04750 -2.88795 D39 -1.29768 0.00183 0.00000 0.06572 0.06553 -1.23214 D40 -3.13778 0.00025 0.00000 0.01730 0.01739 -3.12039 D41 0.41398 0.00391 0.00000 0.14103 0.14031 0.55429 D42 0.32133 -0.00061 0.00000 -0.00652 -0.00684 0.31449 D43 2.11816 0.00212 0.00000 0.08976 0.08897 2.20713 D44 -1.35163 -0.00157 0.00000 -0.07223 -0.07062 -1.42225 Item Value Threshold Converged? Maximum Force 0.004308 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.073175 0.001800 NO RMS Displacement 0.020276 0.001200 NO Predicted change in Energy=-4.571813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132930 0.596045 0.058417 2 1 0 -1.463345 1.598774 0.262817 3 6 0 -0.184418 0.029131 0.891238 4 1 0 0.019271 0.479589 1.844733 5 1 0 -0.018438 -1.029836 0.849127 6 6 0 -1.382005 0.060404 -1.194300 7 1 0 -2.108703 0.525404 -1.835281 8 1 0 -1.266921 -0.996091 -1.342017 9 6 0 1.310151 0.023750 -1.353716 10 1 0 1.649142 -0.974354 -1.565953 11 6 0 1.555514 0.551608 -0.099092 12 1 0 2.277952 0.084614 0.544581 13 1 0 1.429528 1.604136 0.060407 14 6 0 0.359129 0.591884 -2.185153 15 1 0 0.168879 0.155497 -3.148805 16 1 0 0.186355 1.649541 -2.132793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075369 0.000000 3 C 1.383712 2.119987 0.000000 4 H 2.128863 2.439915 1.074036 0.000000 5 H 2.123866 3.056322 1.072723 1.808595 0.000000 6 C 1.385009 2.120469 2.405133 3.372687 2.687663 7 H 2.131482 2.443486 3.373880 4.251221 3.740859 8 H 2.124633 3.057351 2.685205 3.739960 2.522095 9 C 2.879286 3.575775 2.696959 3.479114 2.779876 10 H 3.583944 4.433166 3.225944 4.050087 2.935390 11 C 2.693421 3.215750 2.069082 2.478646 2.424337 12 H 3.483107 4.045909 2.487271 2.635913 2.570632 13 H 2.753624 2.899951 2.403278 2.537173 3.107490 14 C 2.694414 3.213689 3.174322 4.045750 3.461125 15 H 3.489279 4.048009 4.057430 5.006281 4.174155 16 H 2.766183 2.909131 3.450793 4.149388 4.014082 6 7 8 9 10 6 C 0.000000 7 H 1.074789 0.000000 8 H 1.072961 1.807443 0.000000 9 C 2.697121 3.488858 2.771555 0.000000 10 H 3.224392 4.055023 2.924730 1.075253 0.000000 11 C 3.173292 4.054815 3.450561 1.383083 2.118727 12 H 4.052108 5.010068 4.158522 2.131637 2.443598 13 H 3.444143 4.156486 3.999852 2.124057 3.056450 14 C 2.072634 2.493397 2.424166 1.385102 2.121472 15 H 2.496873 2.655101 2.579178 2.131245 2.444005 16 H 2.421958 2.572837 3.120370 2.124400 3.057103 11 12 13 14 15 11 C 0.000000 12 H 1.074391 0.000000 13 H 1.071974 1.806432 0.000000 14 C 2.405121 3.375004 2.685693 0.000000 15 H 3.373486 4.253742 3.739898 1.074828 0.000000 16 H 2.686261 3.740603 2.521442 1.072954 1.806863 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 -1.408454 0.007094 0.292638 2 1 0 -1.792791 0.011011 1.296973 3 6 0 -1.008601 -1.197623 -0.258210 4 1 0 -1.309371 -2.117739 0.207060 5 1 0 -0.848178 -1.260139 -1.317026 6 6 0 -0.997041 1.207478 -0.262398 7 1 0 -1.301798 2.133441 0.190247 8 1 0 -0.827601 1.261870 -1.320498 9 6 0 1.411052 -0.006910 -0.290865 10 1 0 1.806759 -0.008289 -1.290657 11 6 0 0.995441 -1.207194 0.256402 12 1 0 1.295153 -2.133376 -0.198214 13 1 0 0.810640 -1.266359 1.310668 14 6 0 1.008339 1.197888 0.261215 15 1 0 1.325888 2.120247 -0.190085 16 1 0 0.836889 1.254933 1.318845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6015492 3.9503323 2.4508765 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 231.1679196174 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.000536 0.002620 0.020900 Ang= 2.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.618707397 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.004280263 -0.002055660 0.001718606 2 1 0.000443002 0.000369270 -0.000243724 3 6 0.004188319 0.002400516 -0.001799348 4 1 -0.000570635 -0.000598405 0.001388446 5 1 -0.000013189 -0.000559488 0.000886678 6 6 0.004128332 0.002715632 -0.002966980 7 1 -0.000471838 -0.000217479 -0.000146277 8 1 -0.000942453 -0.000501195 -0.000195810 9 6 0.003860548 0.001692223 -0.002845425 10 1 -0.000513078 -0.000435730 0.000126363 11 6 -0.004350265 -0.002313148 0.003843189 12 1 0.000946894 0.000106270 -0.000057697 13 1 0.001830314 0.001333254 -0.000372061 14 6 -0.004538422 -0.002553102 0.001950555 15 1 0.000012168 0.000132130 -0.000414873 16 1 0.000270566 0.000484912 -0.000871639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538422 RMS 0.002013335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557708 RMS 0.000627370 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04994 0.00753 0.01055 0.01285 0.01378 Eigenvalues --- 0.01470 0.01998 0.02180 0.02372 0.02518 Eigenvalues --- 0.02717 0.03513 0.03748 0.04671 0.04992 Eigenvalues --- 0.06078 0.06194 0.06873 0.06890 0.07029 Eigenvalues --- 0.07266 0.08559 0.08902 0.11630 0.13759 Eigenvalues --- 0.14041 0.14230 0.16506 0.32009 0.32441 Eigenvalues --- 0.36436 0.37399 0.38810 0.38998 0.39777 Eigenvalues --- 0.39819 0.40319 0.40390 0.40498 0.43551 Eigenvalues --- 0.48741 0.54154 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 0.54202 -0.40694 0.15776 0.15537 0.15226 A24 R3 R15 R14 D2 1 0.14462 -0.13283 -0.13197 0.13147 -0.13108 RFO step: Lambda0=4.313587726D-06 Lambda=-1.18106095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01280810 RMS(Int)= 0.00036748 Iteration 2 RMS(Cart)= 0.00026731 RMS(Int)= 0.00026618 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03215 0.00016 0.00000 0.00064 0.00064 2.03279 R2 2.61484 0.00219 0.00000 0.00987 0.00987 2.62470 R3 2.61729 0.00147 0.00000 0.00597 0.00594 2.62323 R4 2.02963 0.00082 0.00000 0.00328 0.00328 2.03291 R5 2.02715 0.00063 0.00000 0.00250 0.00239 2.02954 R6 3.91000 -0.00107 0.00000 -0.08739 -0.08741 3.82259 R7 4.54154 0.00006 0.00000 -0.01429 -0.01449 4.52705 R8 4.79456 0.00058 0.00000 0.02717 0.02723 4.82179 R9 4.58133 -0.00039 0.00000 -0.05557 -0.05543 4.52591 R10 2.03106 0.00031 0.00000 0.00200 0.00200 2.03306 R11 2.02760 0.00042 0.00000 0.00189 0.00189 2.02949 R12 3.91671 -0.00230 0.00000 -0.09629 -0.09630 3.82041 R13 2.03193 0.00022 0.00000 0.00083 0.00083 2.03276 R14 2.61365 0.00256 0.00000 0.01065 0.01067 2.62432 R15 2.61746 0.00154 0.00000 0.00585 0.00585 2.62331 R16 2.03030 0.00056 0.00000 0.00269 0.00269 2.03300 R17 2.02574 0.00080 0.00000 0.00475 0.00490 2.03063 R18 2.03113 0.00032 0.00000 0.00198 0.00198 2.03311 R19 2.02759 0.00039 0.00000 0.00206 0.00206 2.02965 A1 2.06946 -0.00027 0.00000 -0.00560 -0.00577 2.06369 A2 2.06835 -0.00019 0.00000 -0.00354 -0.00374 2.06462 A3 2.10506 0.00028 0.00000 -0.00347 -0.00412 2.10094 A4 2.08575 0.00022 0.00000 -0.00844 -0.00902 2.07673 A5 2.07932 0.00012 0.00000 -0.00339 -0.00403 2.07529 A6 1.75677 0.00020 0.00000 0.01875 0.01870 1.77547 A7 1.55456 0.00040 0.00000 0.02186 0.02202 1.57658 A8 2.00373 -0.00072 0.00000 -0.01705 -0.01757 1.98616 A9 1.73101 0.00038 0.00000 0.02603 0.02601 1.75702 A10 2.12878 0.00026 0.00000 0.01280 0.01256 2.14134 A11 2.08712 0.00011 0.00000 -0.00887 -0.00926 2.07786 A12 2.07835 -0.00019 0.00000 -0.00434 -0.00501 2.07334 A13 1.75398 0.00049 0.00000 0.02359 0.02354 1.77752 A14 2.00030 -0.00030 0.00000 -0.01307 -0.01347 1.98683 A15 1.74360 0.00016 0.00000 0.01147 0.01152 1.75512 A16 1.66752 0.00006 0.00000 0.01637 0.01642 1.68394 A17 2.06848 -0.00009 0.00000 -0.00439 -0.00467 2.06381 A18 2.07000 -0.00032 0.00000 -0.00509 -0.00537 2.06463 A19 2.10573 0.00023 0.00000 -0.00418 -0.00486 2.10087 A20 1.76056 0.00000 0.00000 0.01703 0.01704 1.77760 A21 1.74055 0.00041 0.00000 0.01629 0.01649 1.75704 A22 1.56146 0.00021 0.00000 0.01751 0.01750 1.57896 A23 1.48940 0.00006 0.00000 0.00686 0.00698 1.49637 A24 2.10132 0.00048 0.00000 0.04019 0.04021 2.14154 A25 2.09077 0.00001 0.00000 -0.01230 -0.01292 2.07785 A26 2.08157 0.00012 0.00000 -0.00670 -0.00780 2.07377 A27 2.00056 -0.00050 0.00000 -0.01459 -0.01549 1.98508 A28 1.30236 -0.00026 0.00000 -0.02954 -0.02962 1.27274 A29 1.75650 0.00045 0.00000 0.01966 0.01972 1.77622 A30 1.74752 0.00004 0.00000 0.00779 0.00781 1.75533 A31 1.66511 0.00011 0.00000 0.01860 0.01857 1.68368 A32 2.08654 0.00011 0.00000 -0.00779 -0.00803 2.07850 A33 2.07784 -0.00016 0.00000 -0.00342 -0.00402 2.07382 A34 1.99925 -0.00027 0.00000 -0.01247 -0.01278 1.98648 D1 0.26784 0.00069 0.00000 0.04904 0.04882 0.31666 D2 2.88841 -0.00031 0.00000 -0.01677 -0.01667 2.87174 D3 -1.60031 0.00002 0.00000 0.00856 0.00861 -1.59169 D4 -1.18396 0.00032 0.00000 0.01232 0.01225 -1.17171 D5 3.10380 -0.00001 0.00000 0.00191 0.00176 3.10556 D6 -0.55881 -0.00101 0.00000 -0.06390 -0.06374 -0.62254 D7 1.23566 -0.00068 0.00000 -0.03857 -0.03845 1.19721 D8 1.65200 -0.00038 0.00000 -0.03481 -0.03481 1.61720 D9 -0.28470 -0.00058 0.00000 -0.03335 -0.03321 -0.31791 D10 -2.89793 0.00029 0.00000 0.02512 0.02497 -2.87296 D11 1.59734 -0.00002 0.00000 -0.00734 -0.00739 1.58995 D12 -3.12086 0.00013 0.00000 0.01411 0.01422 -3.10664 D13 0.54910 0.00100 0.00000 0.07258 0.07240 0.62151 D14 -1.23881 0.00069 0.00000 0.04012 0.04004 -1.19877 D15 -0.96936 0.00054 0.00000 0.00726 0.00738 -0.96197 D16 -3.11802 0.00039 0.00000 0.00925 0.00953 -3.10850 D17 -3.10826 0.00012 0.00000 0.00190 0.00176 -3.10651 D18 1.02626 -0.00003 0.00000 0.00389 0.00390 1.03016 D19 0.97610 -0.00042 0.00000 -0.01259 -0.01268 0.96342 D20 3.12126 -0.00014 0.00000 -0.01172 -0.01174 3.10951 D21 -1.13462 -0.00039 0.00000 -0.01854 -0.01868 -1.15330 D22 3.11972 -0.00010 0.00000 -0.01053 -0.01052 3.10920 D23 -1.01830 0.00019 0.00000 -0.00966 -0.00958 -1.02788 D24 1.00900 -0.00006 0.00000 -0.01648 -0.01652 0.99249 D25 -1.13525 -0.00036 0.00000 -0.01785 -0.01797 -1.15322 D26 1.00991 -0.00007 0.00000 -0.01697 -0.01703 0.99288 D27 3.03722 -0.00032 0.00000 -0.02380 -0.02397 3.01325 D28 -1.61153 0.00008 0.00000 0.01997 0.01998 -1.59156 D29 -1.19904 0.00040 0.00000 0.02750 0.02755 -1.17149 D30 0.27256 0.00058 0.00000 0.04632 0.04614 0.31870 D31 2.90098 -0.00037 0.00000 -0.03038 -0.03027 2.87071 D32 1.22966 -0.00066 0.00000 -0.03218 -0.03212 1.19754 D33 1.64216 -0.00034 0.00000 -0.02466 -0.02455 1.61761 D34 3.11375 -0.00016 0.00000 -0.00583 -0.00595 3.10780 D35 -0.54101 -0.00111 0.00000 -0.08253 -0.08236 -0.62337 D36 1.60880 -0.00012 0.00000 -0.01716 -0.01714 1.59166 D37 -0.27945 -0.00050 0.00000 -0.03655 -0.03643 -0.31588 D38 -2.88795 0.00023 0.00000 0.01582 0.01576 -2.87220 D39 -1.23214 0.00058 0.00000 0.03492 0.03486 -1.19728 D40 -3.12039 0.00020 0.00000 0.01553 0.01557 -3.10481 D41 0.55429 0.00093 0.00000 0.06790 0.06776 0.62205 D42 0.31449 -0.00050 0.00000 -0.01316 -0.01352 0.30096 D43 2.20713 0.00027 0.00000 0.03758 0.03750 2.24463 D44 -1.42225 -0.00050 0.00000 -0.03483 -0.03446 -1.45671 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.039542 0.001800 NO RMS Displacement 0.012779 0.001200 NO Predicted change in Energy=-6.321368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135839 0.588757 0.059244 2 1 0 -1.467074 1.591092 0.266013 3 6 0 -0.164081 0.034726 0.882572 4 1 0 0.014936 0.475544 1.847413 5 1 0 -0.003631 -1.026840 0.854610 6 6 0 -1.361080 0.069673 -1.208348 7 1 0 -2.096367 0.535553 -1.840612 8 1 0 -1.269425 -0.989966 -1.357191 9 6 0 1.310352 0.029862 -1.353505 10 1 0 1.642481 -0.972117 -1.560487 11 6 0 1.536344 0.548380 -0.085184 12 1 0 2.273009 0.083040 0.545818 13 1 0 1.446105 1.608623 0.064591 14 6 0 0.338289 0.583828 -2.175277 15 1 0 0.156887 0.144488 -3.140464 16 1 0 0.178258 1.645452 -2.144984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075707 0.000000 3 C 1.388933 2.121371 0.000000 4 H 2.129471 2.437546 1.075772 0.000000 5 H 2.127124 3.056416 1.073987 1.800877 0.000000 6 C 1.388154 2.121248 2.409559 3.375771 2.702000 7 H 2.129530 2.438860 3.376431 4.250027 3.752977 8 H 2.125206 3.055440 2.699688 3.750571 2.548658 9 C 2.879595 3.574125 2.678436 3.481753 2.778299 10 H 3.574761 4.424418 3.200928 4.044552 2.923248 11 C 2.676387 3.198610 2.022829 2.460674 2.395006 12 H 3.480337 4.042368 2.460721 2.635735 2.551524 13 H 2.776074 2.920187 2.395610 2.551581 3.109908 14 C 2.676968 3.199033 3.147115 4.037117 3.448388 15 H 3.479460 4.041534 4.037312 5.000866 4.166340 16 H 2.775260 2.919413 3.446408 4.163483 4.021417 6 7 8 9 10 6 C 0.000000 7 H 1.075848 0.000000 8 H 1.073959 1.801315 0.000000 9 C 2.675669 3.478323 2.774042 0.000000 10 H 3.198547 4.041104 2.919048 1.075692 0.000000 11 C 3.144157 4.034635 3.443377 1.388730 2.121249 12 H 4.035329 4.999126 4.161925 2.130015 2.438737 13 H 3.445146 4.162978 4.018486 2.126478 3.056085 14 C 2.021673 2.458024 2.393917 1.388198 2.121284 15 H 2.458229 2.630532 2.549786 2.129987 2.439287 16 H 2.393726 2.549203 3.108348 2.125607 3.055692 11 12 13 14 15 11 C 0.000000 12 H 1.075816 0.000000 13 H 1.074565 1.800765 0.000000 14 C 2.409373 3.376135 2.700827 0.000000 15 H 3.376502 4.250932 3.752086 1.075878 0.000000 16 H 2.700137 3.750937 2.547747 1.074045 1.801203 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 -1.412202 0.017155 0.279481 2 1 0 -1.802401 0.021916 1.281912 3 6 0 -0.993288 -1.193579 -0.256959 4 1 0 -1.328997 -2.109104 0.197352 5 1 0 -0.841027 -1.266499 -1.317594 6 6 0 -0.962573 1.215785 -0.257263 7 1 0 -1.274824 2.140577 0.195183 8 1 0 -0.808186 1.281947 -1.318006 9 6 0 1.412439 -0.016299 -0.279406 10 1 0 1.803517 -0.021324 -1.281476 11 6 0 0.963087 -1.215945 0.256787 12 1 0 1.277166 -2.140342 -0.195126 13 1 0 0.809447 -1.283621 1.318156 14 6 0 0.992473 1.193249 0.256986 15 1 0 1.326303 2.110305 -0.195869 16 1 0 0.839387 1.263949 1.317712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980188 4.0294581 2.4731669 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 231.8078524792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000024 0.002584 0.003425 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313719 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000096053 -0.000083048 0.000512635 2 1 -0.000045587 0.000048493 0.000002291 3 6 0.000338342 0.000415557 0.000242702 4 1 0.000217534 0.000120717 0.000112999 5 1 0.000059355 -0.000161810 -0.000113510 6 6 -0.000487858 0.000034536 -0.000777813 7 1 -0.000011067 0.000070524 -0.000124355 8 1 0.000033734 -0.000181910 -0.000192075 9 6 0.000387593 -0.000147321 0.000221748 10 1 -0.000006122 -0.000079473 -0.000048308 11 6 0.000361310 0.000369525 0.000640391 12 1 -0.000059810 -0.000236453 0.000159739 13 1 -0.000151003 -0.000233006 0.000046031 14 6 -0.000565943 0.000030502 -0.000622110 15 1 -0.000035411 -0.000095776 -0.000038253 16 1 -0.000131119 0.000128944 -0.000022111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777813 RMS 0.000270346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030212 RMS 0.000192708 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04967 0.00754 0.01039 0.01282 0.01393 Eigenvalues --- 0.01539 0.01998 0.02165 0.02386 0.02512 Eigenvalues --- 0.02699 0.03491 0.03728 0.04642 0.04954 Eigenvalues --- 0.06062 0.06183 0.06807 0.06851 0.06988 Eigenvalues --- 0.07161 0.08505 0.08845 0.11452 0.13552 Eigenvalues --- 0.13823 0.13974 0.16323 0.31896 0.32367 Eigenvalues --- 0.36351 0.37293 0.38800 0.38997 0.39776 Eigenvalues --- 0.39818 0.40319 0.40388 0.40498 0.43510 Eigenvalues --- 0.48726 0.54187 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 0.54436 -0.40720 0.15592 0.15469 0.14988 A24 R3 R15 R14 R2 1 0.14527 -0.13281 -0.13198 0.13167 0.13103 RFO step: Lambda0=5.205802159D-08 Lambda=-1.70202359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217596 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03279 0.00006 0.00000 0.00025 0.00025 2.03304 R2 2.62470 0.00053 0.00000 0.00041 0.00041 2.62511 R3 2.62323 0.00103 0.00000 0.00231 0.00231 2.62554 R4 2.03291 0.00021 0.00000 0.00065 0.00065 2.03356 R5 2.02954 0.00018 0.00000 0.00037 0.00037 2.02991 R6 3.82259 -0.00008 0.00000 -0.00464 -0.00464 3.81795 R7 4.52705 -0.00011 0.00000 -0.00592 -0.00592 4.52113 R8 4.82179 -0.00012 0.00000 -0.00987 -0.00987 4.81192 R9 4.52591 -0.00005 0.00000 -0.00454 -0.00454 4.52137 R10 2.03306 0.00011 0.00000 0.00030 0.00030 2.03335 R11 2.02949 0.00021 0.00000 0.00052 0.00052 2.03001 R12 3.82041 -0.00005 0.00000 -0.00292 -0.00292 3.81749 R13 2.03276 0.00008 0.00000 0.00029 0.00029 2.03305 R14 2.62432 0.00066 0.00000 0.00084 0.00084 2.62516 R15 2.62331 0.00100 0.00000 0.00221 0.00221 2.62552 R16 2.03300 0.00016 0.00000 0.00036 0.00036 2.03336 R17 2.03063 -0.00009 0.00000 -0.00051 -0.00051 2.03012 R18 2.03311 0.00008 0.00000 0.00020 0.00020 2.03331 R19 2.02965 0.00015 0.00000 0.00033 0.00033 2.02998 A1 2.06369 -0.00009 0.00000 -0.00066 -0.00065 2.06304 A2 2.06462 -0.00013 0.00000 -0.00179 -0.00179 2.06282 A3 2.10094 0.00023 0.00000 0.00204 0.00204 2.10298 A4 2.07673 0.00015 0.00000 0.00072 0.00072 2.07745 A5 2.07529 -0.00012 0.00000 -0.00100 -0.00100 2.07429 A6 1.77547 0.00009 0.00000 0.00204 0.00204 1.77751 A7 1.57658 0.00012 0.00000 0.00276 0.00276 1.57934 A8 1.98616 -0.00001 0.00000 0.00012 0.00012 1.98628 A9 1.75702 -0.00009 0.00000 -0.00156 -0.00156 1.75546 A10 2.14134 -0.00005 0.00000 0.00007 0.00007 2.14141 A11 2.07786 0.00015 0.00000 -0.00080 -0.00080 2.07706 A12 2.07334 -0.00001 0.00000 0.00193 0.00193 2.07528 A13 1.77752 -0.00015 0.00000 -0.00021 -0.00021 1.77730 A14 1.98683 -0.00005 0.00000 -0.00063 -0.00063 1.98620 A15 1.75512 0.00001 0.00000 0.00060 0.00060 1.75571 A16 1.68394 -0.00004 0.00000 -0.00127 -0.00127 1.68268 A17 2.06381 -0.00002 0.00000 -0.00053 -0.00053 2.06328 A18 2.06463 -0.00016 0.00000 -0.00200 -0.00200 2.06263 A19 2.10087 0.00018 0.00000 0.00204 0.00203 2.10290 A20 1.77760 -0.00008 0.00000 -0.00005 -0.00005 1.77754 A21 1.75704 -0.00002 0.00000 -0.00193 -0.00193 1.75511 A22 1.57896 -0.00006 0.00000 0.00053 0.00053 1.57949 A23 1.49637 -0.00006 0.00000 -0.00331 -0.00331 1.49306 A24 2.14154 0.00006 0.00000 -0.00042 -0.00042 2.14111 A25 2.07785 0.00007 0.00000 -0.00030 -0.00030 2.07755 A26 2.07377 -0.00007 0.00000 0.00039 0.00039 2.07415 A27 1.98508 0.00005 0.00000 0.00153 0.00153 1.98661 A28 1.27274 0.00002 0.00000 0.00133 0.00133 1.27407 A29 1.77622 -0.00001 0.00000 0.00095 0.00095 1.77717 A30 1.75533 -0.00008 0.00000 0.00075 0.00076 1.75609 A31 1.68368 0.00000 0.00000 -0.00037 -0.00037 1.68331 A32 2.07850 0.00009 0.00000 -0.00174 -0.00174 2.07676 A33 2.07382 -0.00005 0.00000 0.00107 0.00107 2.07489 A34 1.98648 0.00000 0.00000 -0.00006 -0.00006 1.98642 D1 0.31666 -0.00001 0.00000 -0.00084 -0.00084 0.31582 D2 2.87174 0.00002 0.00000 -0.00109 -0.00109 2.87065 D3 -1.59169 -0.00002 0.00000 -0.00059 -0.00059 -1.59228 D4 -1.17171 -0.00001 0.00000 0.00050 0.00050 -1.17121 D5 3.10556 -0.00001 0.00000 -0.00249 -0.00249 3.10307 D6 -0.62254 0.00002 0.00000 -0.00274 -0.00274 -0.62528 D7 1.19721 -0.00003 0.00000 -0.00224 -0.00224 1.19497 D8 1.61720 -0.00002 0.00000 -0.00115 -0.00115 1.61605 D9 -0.31791 0.00007 0.00000 0.00137 0.00137 -0.31655 D10 -2.87296 -0.00008 0.00000 0.00066 0.00066 -2.87230 D11 1.58995 0.00005 0.00000 0.00162 0.00162 1.59157 D12 -3.10664 0.00007 0.00000 0.00279 0.00279 -3.10384 D13 0.62151 -0.00008 0.00000 0.00209 0.00209 0.62359 D14 -1.19877 0.00005 0.00000 0.00304 0.00304 -1.19573 D15 -0.96197 0.00020 0.00000 0.00276 0.00276 -0.95922 D16 -3.10850 0.00016 0.00000 0.00382 0.00382 -3.10467 D17 -3.10651 0.00003 0.00000 0.00182 0.00182 -3.10468 D18 1.03016 -0.00001 0.00000 0.00288 0.00288 1.03304 D19 0.96342 -0.00020 0.00000 -0.00281 -0.00281 0.96061 D20 3.10951 -0.00013 0.00000 -0.00407 -0.00407 3.10544 D21 -1.15330 -0.00014 0.00000 -0.00407 -0.00406 -1.15737 D22 3.10920 -0.00008 0.00000 -0.00353 -0.00353 3.10567 D23 -1.02788 -0.00001 0.00000 -0.00480 -0.00480 -1.03268 D24 0.99249 -0.00003 0.00000 -0.00479 -0.00479 0.98770 D25 -1.15322 -0.00014 0.00000 -0.00439 -0.00439 -1.15761 D26 0.99288 -0.00007 0.00000 -0.00566 -0.00566 0.98722 D27 3.01325 -0.00008 0.00000 -0.00565 -0.00565 3.00760 D28 -1.59156 -0.00005 0.00000 -0.00039 -0.00038 -1.59194 D29 -1.17149 0.00001 0.00000 0.00058 0.00058 -1.17090 D30 0.31870 -0.00010 0.00000 -0.00290 -0.00290 0.31580 D31 2.87071 0.00001 0.00000 0.00055 0.00055 2.87127 D32 1.19754 -0.00008 0.00000 -0.00235 -0.00235 1.19520 D33 1.61761 -0.00001 0.00000 -0.00138 -0.00138 1.61623 D34 3.10780 -0.00012 0.00000 -0.00486 -0.00486 3.10294 D35 -0.62337 -0.00001 0.00000 -0.00141 -0.00141 -0.62478 D36 1.59166 -0.00005 0.00000 -0.00026 -0.00026 1.59140 D37 -0.31588 0.00000 0.00000 -0.00108 -0.00108 -0.31696 D38 -2.87220 -0.00008 0.00000 0.00027 0.00027 -2.87193 D39 -1.19728 -0.00006 0.00000 0.00142 0.00142 -1.19586 D40 -3.10481 0.00000 0.00000 0.00059 0.00059 -3.10422 D41 0.62205 -0.00009 0.00000 0.00194 0.00194 0.62399 D42 0.30096 0.00007 0.00000 -0.00087 -0.00087 0.30009 D43 2.24463 -0.00004 0.00000 -0.00010 -0.00010 2.24453 D44 -1.45671 0.00008 0.00000 0.00260 0.00261 -1.45410 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.009504 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-8.484569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135521 0.587605 0.059409 2 1 0 -1.468008 1.589675 0.266138 3 6 0 -0.161991 0.035953 0.882605 4 1 0 0.018107 0.478015 1.847059 5 1 0 -0.001082 -1.025763 0.855429 6 6 0 -1.361676 0.069740 -1.209859 7 1 0 -2.097204 0.537434 -1.840769 8 1 0 -1.270458 -0.989714 -1.362220 9 6 0 1.310334 0.031058 -1.352619 10 1 0 1.642084 -0.971096 -1.560154 11 6 0 1.536889 0.548334 -0.083408 12 1 0 2.271644 0.079977 0.547914 13 1 0 1.446915 1.608105 0.067920 14 6 0 0.336696 0.583527 -2.175509 15 1 0 0.157477 0.142118 -3.140278 16 1 0 0.174957 1.645129 -2.147450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389148 2.121265 0.000000 4 H 2.130390 2.437958 1.076116 0.000000 5 H 2.126866 3.056085 1.074184 1.801401 0.000000 6 C 1.389378 2.121338 2.412217 3.378644 2.704950 7 H 2.130264 2.437654 3.378357 4.251840 3.755901 8 H 2.127715 3.056767 2.705538 3.756874 2.555501 9 C 2.878503 3.573353 2.676564 3.479593 2.777078 10 H 3.573181 4.423298 3.199360 4.043059 2.921990 11 C 2.676512 3.199372 2.020373 2.457305 2.392603 12 H 3.479238 4.042720 2.456936 2.631471 2.546077 13 H 2.776773 2.921713 2.392478 2.546357 3.107109 14 C 2.676247 3.198582 3.146520 4.036544 3.448260 15 H 3.479699 4.042437 4.036945 5.000579 4.165905 16 H 2.775957 2.920242 3.447349 4.164476 4.022678 6 7 8 9 10 6 C 0.000000 7 H 1.076005 0.000000 8 H 1.074233 1.801304 0.000000 9 C 2.676101 3.479371 2.775348 0.000000 10 H 3.198222 4.041866 2.919320 1.075844 0.000000 11 C 3.146367 4.036715 3.447050 1.389173 2.121441 12 H 4.036197 5.000190 4.164053 2.130384 2.438247 13 H 3.447821 4.165358 4.022199 2.126891 3.056303 14 C 2.020130 2.457243 2.391541 1.389367 2.121215 15 H 2.457557 2.632220 2.545886 2.130056 2.437231 16 H 2.392106 2.546322 3.106157 2.127454 3.056470 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074295 1.801596 0.000000 14 C 2.412175 3.378553 2.704685 0.000000 15 H 3.378202 4.251626 3.755570 1.075984 0.000000 16 H 2.705196 3.756432 2.554821 1.074218 1.801404 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 -1.412186 0.002359 0.277889 2 1 0 -1.803716 0.003425 1.279953 3 6 0 -0.979111 -1.204557 -0.256462 4 1 0 -1.304363 -2.123827 0.198709 5 1 0 -0.825850 -1.276463 -1.317222 6 6 0 -0.974741 1.207656 -0.257156 7 1 0 -1.297480 2.128008 0.197352 8 1 0 -0.819414 1.279029 -1.317701 9 6 0 1.412131 -0.002271 -0.277975 10 1 0 1.803425 -0.002272 -1.280137 11 6 0 0.975060 -1.207727 0.256483 12 1 0 1.296925 -2.128060 -0.198688 13 1 0 0.821327 -1.278821 1.317342 14 6 0 0.978809 1.204445 0.257197 15 1 0 1.304980 2.123558 -0.197319 16 1 0 0.824389 1.275998 1.317847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908710 4.0346880 2.4722480 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 231.7724017544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000112 0.000202 -0.005163 Ang= -0.59 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) = -231.619322002 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000116484 -0.000050095 -0.000054610 2 1 -0.000018818 -0.000004186 0.000001235 3 6 -0.000017096 0.000015047 0.000140194 4 1 -0.000019190 0.000004655 -0.000101658 5 1 0.000070442 -0.000040967 -0.000012795 6 6 0.000029681 0.000076472 -0.000044841 7 1 0.000026716 0.000029020 -0.000005137 8 1 -0.000049525 -0.000016287 0.000093606 9 6 0.000019521 0.000044681 -0.000090867 10 1 0.000032874 0.000007449 0.000015629 11 6 0.000031828 0.000040656 0.000016575 12 1 -0.000006262 -0.000007278 -0.000032565 13 1 -0.000000185 -0.000044111 0.000051454 14 6 0.000047284 -0.000053595 0.000019981 15 1 -0.000069251 -0.000022111 0.000007855 16 1 0.000038465 0.000020648 -0.000004055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140194 RMS 0.000048394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082218 RMS 0.000028225 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04960 0.00667 0.00793 0.01225 0.01390 Eigenvalues --- 0.01534 0.02010 0.02184 0.02331 0.02537 Eigenvalues --- 0.02704 0.03495 0.03850 0.04674 0.05087 Eigenvalues --- 0.06063 0.06191 0.06775 0.06854 0.07033 Eigenvalues --- 0.07184 0.08536 0.08846 0.11448 0.13602 Eigenvalues --- 0.13818 0.13982 0.16319 0.31892 0.32421 Eigenvalues --- 0.36354 0.37307 0.38800 0.38997 0.39775 Eigenvalues --- 0.39819 0.40320 0.40389 0.40497 0.43512 Eigenvalues --- 0.48731 0.54178 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 0.54725 -0.40405 0.15557 0.15407 0.15122 A24 R3 R15 R14 R2 1 0.14545 -0.13353 -0.13263 0.13201 0.13159 RFO step: Lambda0=9.683030197D-09 Lambda=-1.74803540D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106281 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 R2 2.62511 0.00008 0.00000 0.00049 0.00049 2.62560 R3 2.62554 -0.00007 0.00000 -0.00037 -0.00037 2.62517 R4 2.03356 -0.00007 0.00000 -0.00026 -0.00026 2.03331 R5 2.02991 0.00004 0.00000 0.00016 0.00016 2.03008 R6 3.81795 0.00006 0.00000 -0.00122 -0.00122 3.81673 R7 4.52113 0.00001 0.00000 -0.00296 -0.00296 4.51817 R8 4.81192 -0.00003 0.00000 -0.00514 -0.00514 4.80678 R9 4.52137 0.00001 0.00000 -0.00251 -0.00251 4.51886 R10 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R11 2.03001 0.00000 0.00000 0.00004 0.00004 2.03004 R12 3.81749 0.00002 0.00000 -0.00040 -0.00040 3.81709 R13 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R14 2.62516 0.00003 0.00000 0.00045 0.00045 2.62561 R15 2.62552 -0.00002 0.00000 -0.00027 -0.00028 2.62525 R16 2.03336 -0.00002 0.00000 0.00000 0.00000 2.03335 R17 2.03012 -0.00002 0.00000 -0.00011 -0.00010 2.03002 R18 2.03331 0.00001 0.00000 0.00004 0.00004 2.03336 R19 2.02998 0.00001 0.00000 0.00007 0.00007 2.03005 A1 2.06304 0.00000 0.00000 -0.00041 -0.00041 2.06263 A2 2.06282 0.00001 0.00000 0.00014 0.00014 2.06296 A3 2.10298 -0.00001 0.00000 -0.00001 -0.00001 2.10297 A4 2.07745 -0.00002 0.00000 -0.00071 -0.00071 2.07674 A5 2.07429 0.00004 0.00000 0.00094 0.00094 2.07524 A6 1.77751 0.00000 0.00000 0.00050 0.00050 1.77801 A7 1.57934 0.00000 0.00000 0.00058 0.00058 1.57992 A8 1.98628 0.00000 0.00000 0.00027 0.00027 1.98655 A9 1.75546 0.00000 0.00000 -0.00052 -0.00052 1.75494 A10 2.14141 -0.00005 0.00000 -0.00063 -0.00063 2.14077 A11 2.07706 0.00000 0.00000 -0.00004 -0.00004 2.07702 A12 2.07528 -0.00005 0.00000 -0.00126 -0.00126 2.07401 A13 1.77730 0.00003 0.00000 0.00073 0.00073 1.77804 A14 1.98620 0.00002 0.00000 0.00043 0.00043 1.98663 A15 1.75571 -0.00001 0.00000 -0.00058 -0.00058 1.75514 A16 1.68268 0.00003 0.00000 0.00140 0.00140 1.68408 A17 2.06328 -0.00004 0.00000 -0.00076 -0.00076 2.06252 A18 2.06263 0.00004 0.00000 0.00034 0.00034 2.06297 A19 2.10290 -0.00001 0.00000 0.00021 0.00021 2.10311 A20 1.77754 0.00000 0.00000 0.00029 0.00029 1.77783 A21 1.75511 0.00001 0.00000 0.00035 0.00035 1.75546 A22 1.57949 -0.00001 0.00000 0.00030 0.00030 1.57980 A23 1.49306 -0.00001 0.00000 -0.00035 -0.00035 1.49271 A24 2.14111 -0.00001 0.00000 -0.00081 -0.00081 2.14030 A25 2.07755 -0.00002 0.00000 -0.00094 -0.00094 2.07662 A26 2.07415 0.00003 0.00000 0.00125 0.00125 2.07540 A27 1.98661 -0.00001 0.00000 -0.00007 -0.00007 1.98653 A28 1.27407 0.00002 0.00000 0.00128 0.00128 1.27535 A29 1.77717 0.00004 0.00000 0.00083 0.00083 1.77800 A30 1.75609 -0.00004 0.00000 -0.00129 -0.00129 1.75480 A31 1.68331 0.00000 0.00000 0.00022 0.00022 1.68353 A32 2.07676 0.00002 0.00000 0.00036 0.00037 2.07713 A33 2.07489 -0.00002 0.00000 -0.00041 -0.00041 2.07448 A34 1.98642 0.00001 0.00000 0.00014 0.00014 1.98657 D1 0.31582 0.00000 0.00000 -0.00033 -0.00033 0.31549 D2 2.87065 0.00004 0.00000 0.00068 0.00068 2.87133 D3 -1.59228 0.00001 0.00000 0.00028 0.00028 -1.59201 D4 -1.17121 0.00001 0.00000 0.00074 0.00074 -1.17047 D5 3.10307 -0.00001 0.00000 -0.00117 -0.00117 3.10190 D6 -0.62528 0.00003 0.00000 -0.00016 -0.00016 -0.62544 D7 1.19497 -0.00001 0.00000 -0.00057 -0.00057 1.19440 D8 1.61605 -0.00001 0.00000 -0.00010 -0.00010 1.61594 D9 -0.31655 0.00001 0.00000 0.00093 0.00093 -0.31561 D10 -2.87230 0.00006 0.00000 0.00239 0.00239 -2.86991 D11 1.59157 0.00002 0.00000 0.00070 0.00070 1.59227 D12 -3.10384 0.00003 0.00000 0.00189 0.00189 -3.10196 D13 0.62359 0.00007 0.00000 0.00334 0.00334 0.62693 D14 -1.19573 0.00004 0.00000 0.00165 0.00165 -1.19407 D15 -0.95922 -0.00002 0.00000 -0.00034 -0.00034 -0.95956 D16 -3.10467 0.00000 0.00000 0.00043 0.00043 -3.10424 D17 -3.10468 0.00000 0.00000 0.00044 0.00044 -3.10424 D18 1.03304 0.00002 0.00000 0.00122 0.00122 1.03426 D19 0.96061 -0.00002 0.00000 -0.00151 -0.00151 0.95910 D20 3.10544 0.00000 0.00000 -0.00130 -0.00130 3.10415 D21 -1.15737 -0.00001 0.00000 -0.00137 -0.00137 -1.15873 D22 3.10567 -0.00002 0.00000 -0.00150 -0.00150 3.10417 D23 -1.03268 0.00001 0.00000 -0.00129 -0.00129 -1.03397 D24 0.98770 0.00000 0.00000 -0.00136 -0.00136 0.98634 D25 -1.15761 0.00002 0.00000 -0.00081 -0.00081 -1.15843 D26 0.98722 0.00004 0.00000 -0.00060 -0.00060 0.98662 D27 3.00760 0.00003 0.00000 -0.00067 -0.00067 3.00693 D28 -1.59194 0.00000 0.00000 -0.00023 -0.00023 -1.59217 D29 -1.17090 0.00001 0.00000 0.00020 0.00019 -1.17071 D30 0.31580 0.00000 0.00000 0.00000 0.00000 0.31580 D31 2.87127 0.00001 0.00000 0.00041 0.00041 2.87168 D32 1.19520 -0.00001 0.00000 -0.00083 -0.00083 1.19436 D33 1.61623 0.00000 0.00000 -0.00041 -0.00041 1.61583 D34 3.10294 -0.00001 0.00000 -0.00060 -0.00060 3.10233 D35 -0.62478 0.00000 0.00000 -0.00019 -0.00019 -0.62497 D36 1.59140 0.00001 0.00000 0.00094 0.00094 1.59234 D37 -0.31696 0.00003 0.00000 0.00181 0.00181 -0.31515 D38 -2.87193 0.00002 0.00000 0.00158 0.00158 -2.87035 D39 -1.19586 0.00004 0.00000 0.00176 0.00176 -1.19411 D40 -3.10422 0.00006 0.00000 0.00262 0.00262 -3.10160 D41 0.62399 0.00005 0.00000 0.00239 0.00239 0.62639 D42 0.30009 -0.00004 0.00000 -0.00097 -0.00097 0.29913 D43 2.24453 -0.00003 0.00000 -0.00008 -0.00008 2.24445 D44 -1.45410 -0.00002 0.00000 0.00001 0.00001 -1.45409 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-8.692978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135979 0.587305 0.059363 2 1 0 -1.468414 1.589249 0.266862 3 6 0 -0.161756 0.035609 0.882146 4 1 0 0.018256 0.478097 1.846269 5 1 0 0.000639 -1.025964 0.854827 6 6 0 -1.361781 0.070440 -1.210159 7 1 0 -2.096481 0.539185 -1.841223 8 1 0 -1.272447 -0.989345 -1.361458 9 6 0 1.310808 0.031526 -1.352806 10 1 0 1.643586 -0.970410 -1.559793 11 6 0 1.536590 0.548619 -0.083119 12 1 0 2.271612 0.079867 0.547594 13 1 0 1.445799 1.608021 0.069901 14 6 0 0.336787 0.582919 -2.175719 15 1 0 0.156431 0.140323 -3.139756 16 1 0 0.175513 1.644655 -2.148720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389406 2.121256 0.000000 4 H 2.130074 2.437083 1.075980 0.000000 5 H 2.127745 3.056658 1.074270 1.801518 0.000000 6 C 1.389181 2.121259 2.412263 3.378230 2.706004 7 H 2.130049 2.437442 3.378385 4.251287 3.757165 8 H 2.126778 3.055974 2.705167 3.756170 2.556171 9 C 2.879215 3.574059 2.676466 3.479109 2.776413 10 H 3.574091 4.424145 3.199125 4.042416 2.921088 11 C 2.676643 3.199288 2.019727 2.456186 2.391276 12 H 3.479589 4.042875 2.456657 2.631113 2.544518 13 H 2.776247 2.920921 2.390911 2.543638 3.105233 14 C 2.676686 3.199632 3.146209 4.035943 3.447565 15 H 3.479149 4.042839 4.035828 4.999363 4.164276 16 H 2.777342 2.922430 3.448033 4.164796 4.022945 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074252 1.801558 0.000000 9 C 2.676676 3.479351 2.777672 0.000000 10 H 3.199663 4.043041 2.922832 1.075853 0.000000 11 C 3.146336 4.036114 3.448213 1.389413 2.121194 12 H 4.036252 4.999765 4.165099 2.130024 2.436920 13 H 3.447494 4.164438 4.022930 2.127829 3.056686 14 C 2.019919 2.456541 2.392628 1.389221 2.121301 15 H 2.456257 2.630759 2.545621 2.130167 2.437548 16 H 2.392138 2.545304 3.107142 2.127101 3.056246 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.074239 1.801503 0.000000 14 C 2.412400 3.378319 2.706205 0.000000 15 H 3.378546 4.251376 3.757460 1.076005 0.000000 16 H 2.705648 3.756634 2.556803 1.074254 1.801536 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 -1.412638 -0.001544 0.277397 2 1 0 -1.804625 -0.002278 1.279298 3 6 0 -0.975204 -1.207204 -0.256912 4 1 0 -1.297761 -2.127061 0.198668 5 1 0 -0.820249 -1.279308 -1.317500 6 6 0 -0.978184 1.205058 -0.256630 7 1 0 -1.302843 2.124223 0.198868 8 1 0 -0.825101 1.276859 -1.317492 9 6 0 1.412625 0.001648 -0.277359 10 1 0 1.804657 0.001768 -1.279242 11 6 0 0.978072 -1.205083 0.256899 12 1 0 1.303185 -2.124104 -0.198608 13 1 0 0.822870 -1.277659 1.317388 14 6 0 0.975431 1.207316 0.256648 15 1 0 1.297647 2.127268 -0.199042 16 1 0 0.821609 1.279144 1.317403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909203 4.0346889 2.4719619 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 231.7708329436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 0.000088 -0.001420 Ang= 0.16 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) = -231.619321937 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000164660 0.000042758 0.000111887 2 1 0.000002635 0.000002333 -0.000002695 3 6 -0.000036502 0.000002207 -0.000000244 4 1 -0.000013872 -0.000031492 0.000036503 5 1 -0.000084001 0.000015123 0.000006740 6 6 -0.000106365 -0.000080516 0.000010871 7 1 -0.000017374 -0.000016321 -0.000004161 8 1 0.000053643 0.000012458 -0.000100526 9 6 0.000002363 0.000014675 0.000152429 10 1 -0.000002438 0.000004253 -0.000013640 11 6 -0.000008440 -0.000031562 -0.000058180 12 1 -0.000000543 0.000026980 0.000019910 13 1 0.000067528 0.000009806 -0.000092255 14 6 -0.000017869 0.000017672 -0.000057047 15 1 0.000042355 0.000024020 -0.000009652 16 1 -0.000045780 -0.000012394 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164660 RMS 0.000053094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126044 RMS 0.000029701 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04964 0.00466 0.00817 0.01222 0.01384 Eigenvalues --- 0.01524 0.01991 0.02182 0.02413 0.02618 Eigenvalues --- 0.02719 0.03493 0.04044 0.04694 0.05536 Eigenvalues --- 0.06069 0.06197 0.06846 0.06857 0.07155 Eigenvalues --- 0.07261 0.08592 0.08846 0.11451 0.13687 Eigenvalues --- 0.13820 0.13991 0.16315 0.31904 0.32797 Eigenvalues --- 0.36358 0.37314 0.38801 0.38997 0.39777 Eigenvalues --- 0.39819 0.40321 0.40389 0.40497 0.43528 Eigenvalues --- 0.48753 0.54171 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 0.54392 -0.40703 0.15700 0.15479 0.15047 A24 R3 R15 R14 R2 1 0.14634 -0.13229 -0.13178 0.13134 0.13094 RFO step: Lambda0=4.878019169D-11 Lambda=-1.07244745D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050940 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62560 -0.00008 0.00000 -0.00025 -0.00025 2.62535 R3 2.62517 0.00013 0.00000 0.00018 0.00018 2.62535 R4 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R5 2.03008 -0.00004 0.00000 -0.00007 -0.00007 2.03001 R6 3.81673 -0.00001 0.00000 0.00132 0.00132 3.81805 R7 4.51817 0.00001 0.00000 0.00250 0.00250 4.52067 R8 4.80678 0.00005 0.00000 0.00375 0.00375 4.81052 R9 4.51886 0.00003 0.00000 0.00180 0.00180 4.52065 R10 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R11 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 3.81709 0.00001 0.00000 0.00087 0.00087 3.81797 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62561 -0.00008 0.00000 -0.00026 -0.00026 2.62535 R15 2.62525 0.00006 0.00000 0.00011 0.00011 2.62536 R16 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03333 R17 2.03002 -0.00003 0.00000 0.00001 0.00001 2.03002 R18 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R19 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06263 0.00001 0.00000 0.00020 0.00020 2.06284 A2 2.06296 -0.00002 0.00000 -0.00011 -0.00011 2.06285 A3 2.10297 0.00002 0.00000 0.00016 0.00015 2.10313 A4 2.07674 0.00001 0.00000 0.00033 0.00033 2.07707 A5 2.07524 -0.00005 0.00000 -0.00044 -0.00044 2.07479 A6 1.77801 0.00000 0.00000 -0.00043 -0.00043 1.77758 A7 1.57992 0.00000 0.00000 -0.00044 -0.00044 1.57949 A8 1.98655 0.00002 0.00000 -0.00003 -0.00003 1.98652 A9 1.75494 0.00000 0.00000 0.00033 0.00033 1.75526 A10 2.14077 0.00003 0.00000 0.00013 0.00013 2.14090 A11 2.07702 0.00001 0.00000 0.00007 0.00007 2.07710 A12 2.07401 0.00005 0.00000 0.00071 0.00071 2.07472 A13 1.77804 -0.00004 0.00000 -0.00045 -0.00045 1.77759 A14 1.98663 -0.00002 0.00000 -0.00011 -0.00011 1.98652 A15 1.75514 0.00001 0.00000 0.00014 0.00014 1.75528 A16 1.68408 -0.00003 0.00000 -0.00089 -0.00089 1.68319 A17 2.06252 0.00002 0.00000 0.00032 0.00032 2.06284 A18 2.06297 -0.00003 0.00000 -0.00012 -0.00012 2.06285 A19 2.10311 0.00002 0.00000 -0.00001 -0.00001 2.10310 A20 1.77783 0.00002 0.00000 -0.00022 -0.00022 1.77762 A21 1.75546 -0.00001 0.00000 -0.00015 -0.00015 1.75531 A22 1.57980 0.00001 0.00000 -0.00026 -0.00026 1.57954 A23 1.49271 0.00001 0.00000 0.00029 0.00029 1.49300 A24 2.14030 0.00001 0.00000 0.00060 0.00060 2.14091 A25 2.07662 0.00003 0.00000 0.00047 0.00047 2.07709 A26 2.07540 -0.00004 0.00000 -0.00066 -0.00066 2.07474 A27 1.98653 0.00000 0.00000 -0.00004 -0.00004 1.98649 A28 1.27535 -0.00002 0.00000 -0.00083 -0.00083 1.27452 A29 1.77800 -0.00003 0.00000 -0.00040 -0.00040 1.77761 A30 1.75480 0.00002 0.00000 0.00042 0.00042 1.75522 A31 1.68353 0.00000 0.00000 -0.00034 -0.00034 1.68319 A32 2.07713 0.00000 0.00000 -0.00003 -0.00003 2.07710 A33 2.07448 0.00001 0.00000 0.00025 0.00025 2.07472 A34 1.98657 -0.00001 0.00000 -0.00003 -0.00003 1.98653 D1 0.31549 0.00000 0.00000 0.00003 0.00003 0.31552 D2 2.87133 -0.00003 0.00000 -0.00025 -0.00025 2.87108 D3 -1.59201 -0.00001 0.00000 -0.00022 -0.00022 -1.59223 D4 -1.17047 -0.00002 0.00000 -0.00060 -0.00060 -1.17107 D5 3.10190 0.00001 0.00000 0.00077 0.00077 3.10268 D6 -0.62544 -0.00002 0.00000 0.00049 0.00049 -0.62495 D7 1.19440 0.00000 0.00000 0.00053 0.00053 1.19493 D8 1.61594 -0.00001 0.00000 0.00015 0.00015 1.61609 D9 -0.31561 0.00000 0.00000 0.00000 0.00000 -0.31561 D10 -2.86991 -0.00006 0.00000 -0.00118 -0.00118 -2.87109 D11 1.59227 -0.00002 0.00000 -0.00009 -0.00009 1.59218 D12 -3.10196 -0.00002 0.00000 -0.00081 -0.00080 -3.10276 D13 0.62693 -0.00008 0.00000 -0.00199 -0.00199 0.62494 D14 -1.19407 -0.00003 0.00000 -0.00090 -0.00090 -1.19497 D15 -0.95956 0.00002 0.00000 0.00005 0.00005 -0.95951 D16 -3.10424 -0.00001 0.00000 -0.00033 -0.00033 -3.10457 D17 -3.10424 0.00001 0.00000 -0.00028 -0.00028 -3.10452 D18 1.03426 -0.00002 0.00000 -0.00066 -0.00066 1.03361 D19 0.95910 0.00000 0.00000 0.00049 0.00049 0.95959 D20 3.10415 0.00000 0.00000 0.00047 0.00047 3.10462 D21 -1.15873 -0.00001 0.00000 0.00044 0.00044 -1.15829 D22 3.10417 0.00000 0.00000 0.00046 0.00046 3.10463 D23 -1.03397 0.00000 0.00000 0.00045 0.00045 -1.03352 D24 0.98634 -0.00001 0.00000 0.00041 0.00041 0.98675 D25 -1.15843 -0.00003 0.00000 0.00014 0.00014 -1.15828 D26 0.98662 -0.00003 0.00000 0.00013 0.00013 0.98675 D27 3.00693 -0.00004 0.00000 0.00009 0.00009 3.00702 D28 -1.59217 -0.00001 0.00000 -0.00002 -0.00002 -1.59220 D29 -1.17071 -0.00003 0.00000 -0.00032 -0.00032 -1.17103 D30 0.31580 0.00000 0.00000 -0.00015 -0.00015 0.31565 D31 2.87168 -0.00003 0.00000 -0.00058 -0.00058 2.87110 D32 1.19436 0.00000 0.00000 0.00055 0.00055 1.19491 D33 1.61583 -0.00001 0.00000 0.00025 0.00025 1.61608 D34 3.10233 0.00001 0.00000 0.00042 0.00042 3.10275 D35 -0.62497 -0.00002 0.00000 -0.00001 -0.00001 -0.62498 D36 1.59234 -0.00001 0.00000 -0.00018 -0.00018 1.59216 D37 -0.31515 -0.00002 0.00000 -0.00042 -0.00042 -0.31557 D38 -2.87035 -0.00003 0.00000 -0.00075 -0.00075 -2.87110 D39 -1.19411 -0.00003 0.00000 -0.00083 -0.00083 -1.19494 D40 -3.10160 -0.00005 0.00000 -0.00107 -0.00107 -3.10267 D41 0.62639 -0.00005 0.00000 -0.00140 -0.00140 0.62498 D42 0.29913 0.00003 0.00000 0.00047 0.00047 0.29960 D43 2.24445 0.00002 0.00000 0.00000 0.00000 2.24445 D44 -1.45409 0.00001 0.00000 -0.00023 -0.00023 -1.45432 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-5.362025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135764 0.587432 0.059439 2 1 0 -1.468258 1.589416 0.266634 3 6 0 -0.162026 0.035642 0.882512 4 1 0 0.017929 0.477859 1.846782 5 1 0 -0.000294 -1.025994 0.855105 6 6 0 -1.361948 0.070139 -1.209943 7 1 0 -2.096877 0.538590 -1.840972 8 1 0 -1.271671 -0.989458 -1.361937 9 6 0 1.310669 0.031324 -1.352693 10 1 0 1.643143 -0.970662 -1.559904 11 6 0 1.536860 0.548586 -0.083300 12 1 0 2.271802 0.080128 0.547701 13 1 0 1.446603 1.608178 0.068735 14 6 0 0.336892 0.583140 -2.175714 15 1 0 0.156884 0.140985 -3.140007 16 1 0 0.175220 1.644790 -2.148227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121264 0.000000 4 H 2.130166 2.437453 1.075990 0.000000 5 H 2.127327 3.056401 1.074235 1.801479 0.000000 6 C 1.389273 2.121269 2.412337 3.378441 2.705556 7 H 2.130184 2.437499 3.378457 4.251543 3.756650 8 H 2.127289 3.056384 2.705493 3.756589 2.555976 9 C 2.878959 3.573836 2.676750 3.479542 2.776855 10 H 3.573828 4.423919 3.199481 4.042900 2.921681 11 C 2.676715 3.199456 2.020425 2.457106 2.392228 12 H 3.479549 4.042895 2.457152 2.631681 2.545668 13 H 2.776802 2.921632 2.392236 2.545620 3.106567 14 C 2.676685 3.199410 3.146652 4.036495 3.448024 15 H 3.479469 4.042801 4.036516 5.000085 4.165029 16 H 2.776774 2.921581 3.447966 4.164921 4.022922 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074243 1.801491 0.000000 9 C 2.676708 3.479526 2.776789 0.000000 10 H 3.199423 4.042844 2.921589 1.075849 0.000000 11 C 3.146637 4.036528 3.447947 1.389274 2.121266 12 H 4.036527 5.000130 4.164965 2.130178 2.437493 13 H 3.447976 4.165003 4.022878 2.127300 3.056389 14 C 2.020381 2.457085 2.392231 1.389282 2.121276 15 H 2.457033 2.631543 2.545624 2.130196 2.437509 16 H 2.392234 2.545684 3.106607 2.127297 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074242 1.801471 0.000000 14 C 2.412325 3.378445 2.705497 0.000000 15 H 3.378451 4.251561 3.756602 1.075995 0.000000 16 H 2.705486 3.756575 2.555910 1.074242 1.801498 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 -1.412429 0.000004 0.277695 2 1 0 -1.804209 0.000011 1.279675 3 6 0 -0.977040 -1.206176 -0.256770 4 1 0 -1.300753 -2.125761 0.198563 5 1 0 -0.822816 -1.278044 -1.317445 6 6 0 -0.977012 1.206161 -0.256792 7 1 0 -1.300755 2.125782 0.198458 8 1 0 -0.822796 1.277932 -1.317483 9 6 0 1.412450 0.000013 -0.277697 10 1 0 1.804220 0.000029 -1.279679 11 6 0 0.977034 -1.206159 0.256760 12 1 0 1.300802 -2.125762 -0.198497 13 1 0 0.822815 -1.277975 1.317447 14 6 0 0.977001 1.206166 0.256795 15 1 0 1.300679 2.125799 -0.198477 16 1 0 0.822789 1.277935 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906964 4.0339042 2.4717550 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 231.7616498736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000067 0.000578 Ang= -0.07 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) = -231.619322475 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000003400 -0.000014624 0.000012902 2 1 -0.000000093 -0.000001758 -0.000000184 3 6 -0.000005768 0.000015823 -0.000006399 4 1 -0.000000819 -0.000000341 0.000001926 5 1 -0.000004833 -0.000003448 -0.000001123 6 6 0.000004572 0.000004437 0.000000447 7 1 0.000000937 -0.000000176 0.000002449 8 1 -0.000003050 0.000002063 -0.000000233 9 6 0.000000367 0.000012001 0.000001122 10 1 0.000001223 0.000000921 -0.000001084 11 6 0.000005737 -0.000000123 -0.000011375 12 1 -0.000001286 -0.000003863 0.000001435 13 1 0.000000989 -0.000001195 -0.000001966 14 6 -0.000001581 -0.000010804 0.000005049 15 1 0.000005818 0.000002635 0.000000451 16 1 0.000001187 -0.000001549 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015823 RMS 0.000005322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013075 RMS 0.000002545 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04953 0.00677 0.00821 0.01260 0.01325 Eigenvalues --- 0.01549 0.01994 0.02181 0.02424 0.02628 Eigenvalues --- 0.02720 0.03490 0.04046 0.04694 0.05680 Eigenvalues --- 0.06078 0.06204 0.06851 0.06857 0.07167 Eigenvalues --- 0.07378 0.08659 0.08843 0.11446 0.13752 Eigenvalues --- 0.13875 0.14040 0.16323 0.31901 0.33106 Eigenvalues --- 0.36355 0.37312 0.38802 0.38997 0.39777 Eigenvalues --- 0.39819 0.40322 0.40390 0.40498 0.43538 Eigenvalues --- 0.48769 0.54211 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 D5 1 0.54388 -0.40852 0.15684 0.15515 0.14980 A24 R3 R15 R14 R2 1 0.14483 -0.13260 -0.13223 0.13147 0.13100 RFO step: Lambda0=2.588425897D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R3 2.62535 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81805 0.00000 0.00000 0.00000 0.00000 3.81805 R7 4.52067 0.00000 0.00000 -0.00001 -0.00001 4.52066 R8 4.81052 0.00000 0.00000 0.00005 0.00005 4.81058 R9 4.52065 0.00000 0.00000 0.00007 0.00007 4.52072 R10 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 3.81797 0.00001 0.00000 0.00009 0.00009 3.81806 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R15 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A2 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06283 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A5 2.07479 0.00000 0.00000 -0.00006 -0.00006 2.07473 A6 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A7 1.57949 0.00000 0.00000 0.00004 0.00004 1.57953 A8 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A9 1.75526 0.00000 0.00000 0.00003 0.00003 1.75529 A10 2.14090 0.00000 0.00000 0.00004 0.00004 2.14094 A11 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07706 A12 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A13 1.77759 0.00000 0.00000 0.00004 0.00004 1.77763 A14 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A15 1.75528 0.00000 0.00000 0.00001 0.00001 1.75529 A16 1.68319 0.00000 0.00000 -0.00003 -0.00003 1.68315 A17 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A18 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A19 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A20 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A21 1.75531 0.00000 0.00000 -0.00004 -0.00004 1.75528 A22 1.57954 0.00000 0.00000 -0.00002 -0.00002 1.57952 A23 1.49300 0.00000 0.00000 -0.00002 -0.00002 1.49298 A24 2.14091 0.00000 0.00000 -0.00001 -0.00001 2.14090 A25 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A26 2.07474 0.00000 0.00000 0.00001 0.00001 2.07476 A27 1.98649 0.00000 0.00000 0.00002 0.00002 1.98652 A28 1.27452 0.00000 0.00000 0.00000 0.00000 1.27452 A29 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A30 1.75522 0.00000 0.00000 0.00008 0.00008 1.75530 A31 1.68319 0.00000 0.00000 -0.00004 -0.00004 1.68315 A32 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07706 A33 2.07472 0.00000 0.00000 0.00003 0.00003 2.07475 A34 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 D1 0.31552 0.00000 0.00000 0.00006 0.00006 0.31558 D2 2.87108 0.00000 0.00000 -0.00005 -0.00005 2.87103 D3 -1.59223 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D4 -1.17107 0.00000 0.00000 0.00000 0.00000 -1.17107 D5 3.10268 0.00000 0.00000 0.00002 0.00002 3.10269 D6 -0.62495 0.00000 0.00000 -0.00009 -0.00009 -0.62504 D7 1.19493 0.00000 0.00000 -0.00005 -0.00005 1.19488 D8 1.61609 0.00000 0.00000 -0.00005 -0.00005 1.61605 D9 -0.31561 0.00000 0.00000 0.00004 0.00004 -0.31556 D10 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D11 1.59218 0.00000 0.00000 0.00007 0.00007 1.59225 D12 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D13 0.62494 0.00000 0.00000 0.00010 0.00010 0.62504 D14 -1.19497 0.00000 0.00000 0.00011 0.00011 -1.19487 D15 -0.95951 0.00000 0.00000 -0.00001 -0.00001 -0.95952 D16 -3.10457 0.00000 0.00000 0.00002 0.00002 -3.10456 D17 -3.10452 0.00000 0.00000 -0.00004 -0.00004 -3.10455 D18 1.03361 0.00000 0.00000 -0.00001 -0.00001 1.03360 D19 0.95959 0.00000 0.00000 -0.00010 -0.00010 0.95949 D20 3.10462 0.00000 0.00000 -0.00011 -0.00011 3.10451 D21 -1.15829 0.00000 0.00000 -0.00012 -0.00012 -1.15841 D22 3.10463 0.00000 0.00000 -0.00012 -0.00012 3.10451 D23 -1.03352 0.00000 0.00000 -0.00013 -0.00013 -1.03365 D24 0.98675 0.00000 0.00000 -0.00014 -0.00014 0.98662 D25 -1.15828 0.00000 0.00000 -0.00012 -0.00012 -1.15840 D26 0.98675 0.00000 0.00000 -0.00013 -0.00013 0.98662 D27 3.00702 0.00000 0.00000 -0.00014 -0.00014 3.00689 D28 -1.59220 0.00000 0.00000 -0.00006 -0.00006 -1.59226 D29 -1.17103 0.00000 0.00000 -0.00008 -0.00008 -1.17110 D30 0.31565 0.00000 0.00000 -0.00011 -0.00011 0.31554 D31 2.87110 0.00000 0.00000 -0.00006 -0.00006 2.87105 D32 1.19491 0.00000 0.00000 -0.00002 -0.00002 1.19489 D33 1.61608 0.00000 0.00000 -0.00003 -0.00003 1.61604 D34 3.10275 0.00000 0.00000 -0.00007 -0.00007 3.10269 D35 -0.62498 0.00000 0.00000 -0.00001 -0.00001 -0.62499 D36 1.59216 0.00000 0.00000 0.00011 0.00011 1.59227 D37 -0.31557 0.00000 0.00000 0.00002 0.00002 -0.31555 D38 -2.87110 0.00000 0.00000 0.00008 0.00008 -2.87102 D39 -1.19494 0.00000 0.00000 0.00007 0.00007 -1.19487 D40 -3.10267 0.00000 0.00000 -0.00002 -0.00002 -3.10270 D41 0.62498 0.00000 0.00000 0.00004 0.00004 0.62502 D42 0.29960 0.00000 0.00000 0.00002 0.00002 0.29962 D43 2.24445 0.00000 0.00000 0.00000 0.00000 2.24445 D44 -1.45432 0.00000 0.00000 0.00004 0.00004 -1.45428 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.121375D-09 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) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5456 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5003 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8769 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8478 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4978 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8191 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.569 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6648 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0088 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8729 -DE/DX = 0.0 ! ! A13 A(1,6,14) 101.8484 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8192 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5701 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4395 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1922 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1924 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4989 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8499 -DE/DX = 0.0 ! ! A21 A(3,11,12) 100.5721 -DE/DX = 0.0 ! ! A22 A(5,11,9) 90.5007 -DE/DX = 0.0 ! ! A23 A(5,11,12) 85.5427 -DE/DX = 0.0 ! ! A24 A(5,11,13) 122.6649 -DE/DX = 0.0 ! ! A25 A(9,11,12) 119.0086 -DE/DX = 0.0 ! ! A26 A(9,11,13) 118.8739 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.8177 -DE/DX = 0.0 ! ! A28 A(4,13,11) 73.0245 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8493 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5668 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.4397 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0092 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8729 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.078 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5007 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.228 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0971 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7703 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8069 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4643 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5952 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.083 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.5016 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.2253 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -177.7752 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 35.8062 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4669 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) -54.9761 -DE/DX = 0.0 ! ! D16 D(1,3,11,12) -177.879 -DE/DX = 0.0 ! ! D17 D(4,3,11,9) -177.8758 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) 59.2213 -DE/DX = 0.0 ! ! D19 D(1,6,14,9) 54.9802 -DE/DX = 0.0 ! ! D20 D(1,6,14,15) 177.8817 -DE/DX = 0.0 ! ! D21 D(1,6,14,16) -66.3652 -DE/DX = 0.0 ! ! D22 D(7,6,14,9) 177.8822 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -59.2164 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.5368 -DE/DX = 0.0 ! ! D25 D(8,6,14,9) -66.3648 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) 56.5367 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 172.2898 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.2262 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) -67.0949 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) 18.0853 -DE/DX = 0.0 ! ! D31 D(10,9,11,13) 164.502 -DE/DX = 0.0 ! ! D32 D(14,9,11,3) 68.4631 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) 92.5944 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) 177.7747 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) -35.8087 -DE/DX = 0.0 ! ! D36 D(10,9,14,6) 91.2242 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) -18.0808 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) -164.5018 -DE/DX = 0.0 ! ! D39 D(11,9,14,6) -68.4651 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -177.7701 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 35.809 -DE/DX = 0.0 ! ! D42 D(5,11,13,4) 17.1656 -DE/DX = 0.0 ! ! D43 D(9,11,13,4) 128.5974 -DE/DX = 0.0 ! ! D44 D(12,11,13,4) -83.3263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135764 0.587432 0.059439 2 1 0 -1.468258 1.589416 0.266634 3 6 0 -0.162026 0.035642 0.882512 4 1 0 0.017929 0.477859 1.846782 5 1 0 -0.000294 -1.025994 0.855105 6 6 0 -1.361948 0.070139 -1.209943 7 1 0 -2.096877 0.538590 -1.840972 8 1 0 -1.271671 -0.989458 -1.361937 9 6 0 1.310669 0.031324 -1.352693 10 1 0 1.643143 -0.970662 -1.559904 11 6 0 1.536860 0.548586 -0.083300 12 1 0 2.271802 0.080128 0.547701 13 1 0 1.446603 1.608178 0.068735 14 6 0 0.336892 0.583140 -2.175714 15 1 0 0.156884 0.140985 -3.140007 16 1 0 0.175220 1.644790 -2.148227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121264 0.000000 4 H 2.130166 2.437453 1.075990 0.000000 5 H 2.127327 3.056401 1.074235 1.801479 0.000000 6 C 1.389273 2.121269 2.412337 3.378441 2.705556 7 H 2.130184 2.437499 3.378457 4.251543 3.756650 8 H 2.127289 3.056384 2.705493 3.756589 2.555976 9 C 2.878959 3.573836 2.676750 3.479542 2.776855 10 H 3.573828 4.423919 3.199481 4.042900 2.921681 11 C 2.676715 3.199456 2.020425 2.457106 2.392228 12 H 3.479549 4.042895 2.457152 2.631681 2.545668 13 H 2.776802 2.921632 2.392236 2.545620 3.106567 14 C 2.676685 3.199410 3.146652 4.036495 3.448024 15 H 3.479469 4.042801 4.036516 5.000085 4.165029 16 H 2.776774 2.921581 3.447966 4.164921 4.022922 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074243 1.801491 0.000000 9 C 2.676708 3.479526 2.776789 0.000000 10 H 3.199423 4.042844 2.921589 1.075849 0.000000 11 C 3.146637 4.036528 3.447947 1.389274 2.121266 12 H 4.036527 5.000130 4.164965 2.130178 2.437493 13 H 3.447976 4.165003 4.022878 2.127300 3.056389 14 C 2.020381 2.457085 2.392231 1.389282 2.121276 15 H 2.457033 2.631543 2.545624 2.130196 2.437509 16 H 2.392234 2.545684 3.106607 2.127297 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074242 1.801471 0.000000 14 C 2.412325 3.378445 2.705497 0.000000 15 H 3.378451 4.251561 3.756602 1.075995 0.000000 16 H 2.705486 3.756575 2.555910 1.074242 1.801498 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 -1.412429 0.000004 0.277695 2 1 0 -1.804209 0.000011 1.279675 3 6 0 -0.977040 -1.206176 -0.256770 4 1 0 -1.300753 -2.125761 0.198563 5 1 0 -0.822816 -1.278044 -1.317445 6 6 0 -0.977012 1.206161 -0.256792 7 1 0 -1.300755 2.125782 0.198458 8 1 0 -0.822796 1.277932 -1.317483 9 6 0 1.412450 0.000013 -0.277697 10 1 0 1.804220 0.000029 -1.279679 11 6 0 0.977034 -1.206159 0.256760 12 1 0 1.300802 -2.125762 -0.198497 13 1 0 0.822815 -1.277975 1.317447 14 6 0 0.977001 1.206166 0.256795 15 1 0 1.300679 2.125799 -0.198477 16 1 0 0.822789 1.277935 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906964 4.0339042 2.4717550 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48858 1.61264 1.62743 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95843 2.00064 2.28239 2.30815 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407690 0.438469 -0.044482 -0.049724 0.438438 2 H 0.407690 0.468722 -0.042374 -0.002378 0.002274 -0.042374 3 C 0.438469 -0.042374 5.373154 0.387642 0.397085 -0.112857 4 H -0.044482 -0.002378 0.387642 0.471755 -0.024076 0.003386 5 H -0.049724 0.002274 0.397085 -0.024076 0.474382 0.000555 6 C 0.438438 -0.042374 -0.112857 0.003386 0.000555 5.373179 7 H -0.044478 -0.002377 0.003385 -0.000062 -0.000042 0.387642 8 H -0.049731 0.002274 0.000555 -0.000042 0.001855 0.397085 9 C -0.052672 0.000010 -0.055815 0.001083 -0.006388 -0.055821 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055818 0.000217 0.093298 -0.010549 -0.021004 -0.018449 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006389 0.000398 -0.021005 -0.000563 0.000959 0.000461 14 C -0.055824 0.000217 -0.018449 0.000187 0.000461 0.093320 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010554 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021006 7 8 9 10 11 12 1 C -0.044478 -0.049731 -0.052672 0.000010 -0.055818 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055815 0.000217 0.093298 -0.010549 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010549 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021004 -0.000563 6 C 0.387642 0.397085 -0.055821 0.000217 -0.018449 0.000187 7 H 0.471750 -0.024074 0.001084 -0.000016 0.000187 0.000000 8 H -0.024074 0.474393 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006388 5.303771 0.407689 0.438465 -0.044479 10 H -0.000016 0.000398 0.407689 0.468726 -0.042375 -0.002378 11 C 0.000187 0.000461 0.438465 -0.042375 5.373161 0.387643 12 H 0.000000 -0.000011 -0.044479 -0.002378 0.387643 0.471754 13 H -0.000011 -0.000005 -0.049729 0.002274 0.397085 -0.024077 14 C -0.010552 -0.021006 0.438446 -0.042374 -0.112862 0.003386 15 H -0.000292 -0.000563 -0.044477 -0.002377 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049730 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006389 -0.055824 0.001084 -0.006389 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021005 -0.018449 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093320 -0.010554 -0.021006 7 H -0.000011 -0.010552 -0.000292 -0.000563 8 H -0.000005 -0.021006 -0.000563 0.000959 9 C -0.049729 0.438446 -0.044477 -0.049730 10 H 0.002274 -0.042374 -0.002377 0.002274 11 C 0.397085 -0.112862 0.003386 0.000555 12 H -0.024077 0.003386 -0.000062 -0.000042 13 H 0.474397 0.000554 -0.000042 0.001855 14 C 0.000554 5.373176 0.387641 0.397085 15 H -0.000042 0.387641 0.471750 -0.024074 16 H 0.001855 0.397085 -0.024074 0.474391 Mulliken charges: 1 1 C -0.225041 2 H 0.207333 3 C -0.433403 4 H 0.218418 5 H 0.223844 6 C -0.433408 7 H 0.218420 8 H 0.223841 9 C -0.225048 10 H 0.207330 11 C -0.433398 12 H 0.218415 13 H 0.223839 14 C -0.433404 15 H 0.218422 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017708 3 C 0.008858 6 C 0.008854 9 C -0.017719 11 C 0.008856 14 C 0.008859 Electronic spatial extent (au): = 569.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6417 ZZ= -36.8763 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0003 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0002 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6264 YYYY= -308.2124 ZZZZ= -86.4995 XXXY= -0.0015 XXXZ= -13.2353 YYYX= -0.0012 YYYZ= -0.0005 ZZZX= -2.6549 ZZZY= 0.0002 XXYY= -111.4778 XXZZ= -73.4606 YYZZ= -68.8260 XXYZ= -0.0001 YYXZ= -4.0253 ZZXY= 0.0002 N-N= 2.317616498736D+02 E-N=-1.001864115746D+03 KE= 2.312267334033D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|JOH13|07-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.1357641135,0.5874316662,0 .059438528|H,-1.4682584631,1.589416114,0.2666337015|C,-0.1620262602,0. 0356421542,0.8825119081|H,0.0179285783,0.4778587938,1.8467815601|H,-0. 0002944081,-1.0259943869,0.8551054846|C,-1.3619475811,0.0701394947,-1. 2099433978|H,-2.0968765777,0.5385903363,-1.8409724254|H,-1.2716706328, -0.9894579468,-1.3619372575|C,1.3106689455,0.0313243312,-1.3526932443| H,1.6431425341,-0.9706618584,-1.5599040173|C,1.5368600726,0.5485862317 ,-0.0832998924|H,2.2718017731,0.0801281135,0.5477014629|H,1.4466030678 ,1.6081784466,0.0687352632|C,0.3368920187,0.5831395592,-2.1757138861|H ,0.1568839195,0.1409846705,-3.1400068937|H,0.1752195267,1.6447904402,- 2.148226974||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=4 .306e-009|RMSF=5.322e-006|Dipole=-0.0000387,0.0000044,0.0000026|Quadru pole=-2.4351844,1.5536021,0.8815822,-1.3113098,2.7917359,0.7369074|PG= C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:04:41 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1357641135,0.5874316662,0.059438528 H,0,-1.4682584631,1.589416114,0.2666337015 C,0,-0.1620262602,0.0356421542,0.8825119081 H,0,0.0179285783,0.4778587938,1.8467815601 H,0,-0.0002944081,-1.0259943869,0.8551054846 C,0,-1.3619475811,0.0701394947,-1.2099433978 H,0,-2.0968765777,0.5385903363,-1.8409724254 H,0,-1.2716706328,-0.9894579468,-1.3619372575 C,0,1.3106689455,0.0313243312,-1.3526932443 H,0,1.6431425341,-0.9706618584,-1.5599040173 C,0,1.5368600726,0.5485862317,-0.0832998924 H,0,2.2718017731,0.0801281135,0.5477014629 H,0,1.4466030678,1.6081784466,0.0687352632 C,0,0.3368920187,0.5831395592,-2.1757138861 H,0,0.1568839195,0.1409846705,-3.1400068937 H,0,0.1752195267,1.6447904402,-2.148226974 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.5456 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1918 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1924 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5003 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0073 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8769 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8478 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.4978 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8191 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.569 calculate D2E/DX2 analytically ! ! A10 A(5,3,13) 122.6648 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.0088 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8729 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 101.8484 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8192 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 100.5701 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 96.4395 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1922 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1924 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.4989 calculate D2E/DX2 analytically ! ! A20 A(3,11,9) 101.8499 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 100.5721 calculate D2E/DX2 analytically ! ! A22 A(5,11,9) 90.5007 calculate D2E/DX2 analytically ! ! A23 A(5,11,12) 85.5427 calculate D2E/DX2 analytically ! ! A24 A(5,11,13) 122.6649 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 119.0086 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 118.8739 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 113.8177 calculate D2E/DX2 analytically ! ! A28 A(4,13,11) 73.0245 calculate D2E/DX2 analytically ! ! A29 A(6,14,9) 101.8493 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 100.5668 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 96.4397 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0092 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8729 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8199 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.078 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5007 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.228 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) -67.0971 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7703 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.8069 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4643 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) 92.5952 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -18.083 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -164.5016 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 91.2253 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -177.7752 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 35.8062 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) -68.4669 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) -54.9761 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,12) -177.879 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,9) -177.8758 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,12) 59.2213 calculate D2E/DX2 analytically ! ! D19 D(1,6,14,9) 54.9802 calculate D2E/DX2 analytically ! ! D20 D(1,6,14,15) 177.8817 calculate D2E/DX2 analytically ! ! D21 D(1,6,14,16) -66.3652 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,9) 177.8822 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -59.2164 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 56.5368 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,9) -66.3648 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) 56.5367 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 172.2898 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -91.2262 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) -67.0949 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,12) 18.0853 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,13) 164.502 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,3) 68.4631 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,5) 92.5944 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 177.7747 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) -35.8087 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,6) 91.2242 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) -18.0808 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) -164.5018 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,6) -68.4651 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) -177.7701 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) 35.809 calculate D2E/DX2 analytically ! ! D42 D(5,11,13,4) 17.1656 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,4) 128.5974 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,4) -83.3263 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135764 0.587432 0.059439 2 1 0 -1.468258 1.589416 0.266634 3 6 0 -0.162026 0.035642 0.882512 4 1 0 0.017929 0.477859 1.846782 5 1 0 -0.000294 -1.025994 0.855105 6 6 0 -1.361948 0.070139 -1.209943 7 1 0 -2.096877 0.538590 -1.840972 8 1 0 -1.271671 -0.989458 -1.361937 9 6 0 1.310669 0.031324 -1.352693 10 1 0 1.643143 -0.970662 -1.559904 11 6 0 1.536860 0.548586 -0.083300 12 1 0 2.271802 0.080128 0.547701 13 1 0 1.446603 1.608178 0.068735 14 6 0 0.336892 0.583140 -2.175714 15 1 0 0.156884 0.140985 -3.140007 16 1 0 0.175220 1.644790 -2.148227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389276 2.121264 0.000000 4 H 2.130166 2.437453 1.075990 0.000000 5 H 2.127327 3.056401 1.074235 1.801479 0.000000 6 C 1.389273 2.121269 2.412337 3.378441 2.705556 7 H 2.130184 2.437499 3.378457 4.251543 3.756650 8 H 2.127289 3.056384 2.705493 3.756589 2.555976 9 C 2.878959 3.573836 2.676750 3.479542 2.776855 10 H 3.573828 4.423919 3.199481 4.042900 2.921681 11 C 2.676715 3.199456 2.020425 2.457106 2.392228 12 H 3.479549 4.042895 2.457152 2.631681 2.545668 13 H 2.776802 2.921632 2.392236 2.545620 3.106567 14 C 2.676685 3.199410 3.146652 4.036495 3.448024 15 H 3.479469 4.042801 4.036516 5.000085 4.165029 16 H 2.776774 2.921581 3.447966 4.164921 4.022922 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074243 1.801491 0.000000 9 C 2.676708 3.479526 2.776789 0.000000 10 H 3.199423 4.042844 2.921589 1.075849 0.000000 11 C 3.146637 4.036528 3.447947 1.389274 2.121266 12 H 4.036527 5.000130 4.164965 2.130178 2.437493 13 H 3.447976 4.165003 4.022878 2.127300 3.056389 14 C 2.020381 2.457085 2.392231 1.389282 2.121276 15 H 2.457033 2.631543 2.545624 2.130196 2.437509 16 H 2.392234 2.545684 3.106607 2.127297 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074242 1.801471 0.000000 14 C 2.412325 3.378445 2.705497 0.000000 15 H 3.378451 4.251561 3.756602 1.075995 0.000000 16 H 2.705486 3.756575 2.555910 1.074242 1.801498 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 -1.412429 0.000004 0.277695 2 1 0 -1.804209 0.000011 1.279675 3 6 0 -0.977040 -1.206176 -0.256770 4 1 0 -1.300753 -2.125761 0.198563 5 1 0 -0.822816 -1.278044 -1.317445 6 6 0 -0.977012 1.206161 -0.256792 7 1 0 -1.300755 2.125782 0.198458 8 1 0 -0.822796 1.277932 -1.317483 9 6 0 1.412450 0.000013 -0.277697 10 1 0 1.804220 0.000029 -1.279679 11 6 0 0.977034 -1.206159 0.256760 12 1 0 1.300802 -2.125762 -0.198497 13 1 0 0.822815 -1.277975 1.317447 14 6 0 0.977001 1.206166 0.256795 15 1 0 1.300679 2.125799 -0.198477 16 1 0 0.822789 1.277935 1.317485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906964 4.0339042 2.4717550 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 231.7616498736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322475 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.89D-12 7.29D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.12D-12 3.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-14 7.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 303 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48858 1.61264 1.62743 1.67685 Alpha virt. eigenvalues -- 1.77719 1.95843 2.00064 2.28239 2.30815 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407690 0.438469 -0.044482 -0.049724 0.438438 2 H 0.407690 0.468722 -0.042374 -0.002378 0.002274 -0.042374 3 C 0.438469 -0.042374 5.373154 0.387642 0.397085 -0.112857 4 H -0.044482 -0.002378 0.387642 0.471755 -0.024076 0.003386 5 H -0.049724 0.002274 0.397085 -0.024076 0.474382 0.000555 6 C 0.438438 -0.042374 -0.112857 0.003386 0.000555 5.373179 7 H -0.044478 -0.002377 0.003385 -0.000062 -0.000042 0.387642 8 H -0.049731 0.002274 0.000555 -0.000042 0.001855 0.397085 9 C -0.052672 0.000010 -0.055815 0.001083 -0.006388 -0.055821 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000217 11 C -0.055818 0.000217 0.093298 -0.010549 -0.021004 -0.018449 12 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 13 H -0.006389 0.000398 -0.021005 -0.000563 0.000959 0.000461 14 C -0.055824 0.000217 -0.018449 0.000187 0.000461 0.093320 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010554 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021006 7 8 9 10 11 12 1 C -0.044478 -0.049731 -0.052672 0.000010 -0.055818 0.001083 2 H -0.002377 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000555 -0.055815 0.000217 0.093298 -0.010549 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010549 -0.000292 5 H -0.000042 0.001855 -0.006388 0.000398 -0.021004 -0.000563 6 C 0.387642 0.397085 -0.055821 0.000217 -0.018449 0.000187 7 H 0.471750 -0.024074 0.001084 -0.000016 0.000187 0.000000 8 H -0.024074 0.474393 -0.006388 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006388 5.303771 0.407689 0.438465 -0.044479 10 H -0.000016 0.000398 0.407689 0.468726 -0.042375 -0.002378 11 C 0.000187 0.000461 0.438465 -0.042375 5.373161 0.387643 12 H 0.000000 -0.000011 -0.044479 -0.002378 0.387643 0.471754 13 H -0.000011 -0.000005 -0.049729 0.002274 0.397085 -0.024077 14 C -0.010552 -0.021006 0.438446 -0.042374 -0.112862 0.003386 15 H -0.000292 -0.000563 -0.044477 -0.002377 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049730 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006389 -0.055824 0.001084 -0.006389 2 H 0.000398 0.000217 -0.000016 0.000398 3 C -0.021005 -0.018449 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093320 -0.010554 -0.021006 7 H -0.000011 -0.010552 -0.000292 -0.000563 8 H -0.000005 -0.021006 -0.000563 0.000959 9 C -0.049729 0.438446 -0.044477 -0.049730 10 H 0.002274 -0.042374 -0.002377 0.002274 11 C 0.397085 -0.112862 0.003386 0.000555 12 H -0.024077 0.003386 -0.000062 -0.000042 13 H 0.474397 0.000554 -0.000042 0.001855 14 C 0.000554 5.373176 0.387641 0.397085 15 H -0.000042 0.387641 0.471750 -0.024074 16 H 0.001855 0.397085 -0.024074 0.474392 Mulliken charges: 1 1 C -0.225041 2 H 0.207333 3 C -0.433403 4 H 0.218418 5 H 0.223844 6 C -0.433408 7 H 0.218420 8 H 0.223841 9 C -0.225048 10 H 0.207330 11 C -0.433398 12 H 0.218415 13 H 0.223839 14 C -0.433404 15 H 0.218422 16 H 0.223841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017708 3 C 0.008858 6 C 0.008854 9 C -0.017719 11 C 0.008856 14 C 0.008859 APT charges: 1 1 C -0.212473 2 H 0.027454 3 C 0.084181 4 H 0.018034 5 H -0.009714 6 C 0.084203 7 H 0.018032 8 H -0.009723 9 C -0.212495 10 H 0.027456 11 C 0.084223 12 H 0.018030 13 H -0.009726 14 C 0.084207 15 H 0.018034 16 H -0.009722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185019 3 C 0.092501 6 C 0.092512 9 C -0.185039 11 C 0.092526 14 C 0.092519 Electronic spatial extent (au): = 569.8720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6417 ZZ= -36.8763 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= -0.0002 XZ= -2.0254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0003 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0002 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6264 YYYY= -308.2124 ZZZZ= -86.4995 XXXY= -0.0015 XXXZ= -13.2353 YYYX= -0.0012 YYYZ= -0.0005 ZZZX= -2.6549 ZZZY= 0.0002 XXYY= -111.4778 XXZZ= -73.4606 YYZZ= -68.8260 XXYZ= -0.0001 YYXZ= -4.0253 ZZXY= 0.0002 N-N= 2.317616498736D+02 E-N=-1.001864116269D+03 KE= 2.312267335726D+02 Exact polarizability: 64.159 0.000 70.939 -5.803 0.000 49.765 Approx polarizability: 63.867 0.000 69.189 -7.399 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9415 -1.4183 -0.0009 -0.0009 0.0005 0.1999 Low frequencies --- 2.7057 209.5721 396.0396 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0474721 2.5574568 0.4528120 Diagonal vibrational hyperpolarizability: -0.0042484 0.0054432 0.0005036 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9415 209.5721 396.0396 Red. masses -- 9.8863 2.2190 6.7657 Frc consts -- 3.8970 0.0574 0.6252 IR Inten -- 5.8611 1.5762 0.0000 Raman Activ -- 0.0000 0.0000 16.9146 Depolar (P) -- 0.3154 0.5681 0.3841 Depolar (U) -- 0.4796 0.7246 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2155 422.0505 497.1018 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3561 0.0000 Raman Activ -- 17.2177 0.0000 3.8797 Depolar (P) -- 0.7500 0.4113 0.5424 Depolar (U) -- 0.8571 0.5829 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1072 574.8363 876.1978 Red. masses -- 1.5775 2.6371 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2922 0.0000 171.8471 Raman Activ -- 0.0000 36.2154 0.0003 Depolar (P) -- 0.5728 0.7495 0.7174 Depolar (U) -- 0.7284 0.8568 0.8354 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6648 905.2519 909.6659 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0055 30.2106 0.0001 Raman Activ -- 9.7492 0.0000 0.7407 Depolar (P) -- 0.7222 0.5013 0.7500 Depolar (U) -- 0.8387 0.6678 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 -0.30 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 16 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1739 1087.1429 1097.1183 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4764 0.0000 38.3805 Raman Activ -- 0.0000 36.4273 0.0000 Depolar (P) -- 0.4163 0.1282 0.1202 Depolar (U) -- 0.5879 0.2273 0.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 8 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4234 1135.3344 1137.3285 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2953 2.7773 Raman Activ -- 3.5598 0.0000 0.0000 Depolar (P) -- 0.7500 0.7024 0.7080 Depolar (U) -- 0.8571 0.8252 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9304 1221.9966 1247.3724 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9859 12.6093 7.7114 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1636 1367.8146 1391.5351 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2058 2.9393 0.0000 Raman Activ -- 0.0000 0.0000 23.8886 Depolar (P) -- 0.6525 0.3002 0.2107 Depolar (U) -- 0.7897 0.4618 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8465 1414.3990 1575.2006 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1720 4.9076 Raman Activ -- 26.1147 0.0001 0.0000 Depolar (P) -- 0.7500 0.7471 0.6329 Depolar (U) -- 0.8571 0.8552 0.7752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9454 1677.6989 1679.4470 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3749 2.0326 IR Inten -- 0.0000 0.1987 11.5296 Raman Activ -- 18.3129 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.7446 Depolar (U) -- 0.8571 0.8569 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6929 1731.9615 3299.1961 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4470 6.8006 IR Inten -- 0.0000 0.0000 18.9785 Raman Activ -- 18.7525 3.3271 0.0871 Depolar (P) -- 0.7470 0.7500 0.7492 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.31 -0.16 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.31 -0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.24 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.27 34 35 36 A A A Frequencies -- 3299.6828 3303.9966 3306.0466 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0338 0.0034 42.1464 Raman Activ -- 48.6012 149.0532 0.0107 Depolar (P) -- 0.7500 0.2687 0.3630 Depolar (U) -- 0.8571 0.4236 0.5327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 5 1 0.06 -0.01 -0.33 0.04 -0.01 -0.23 -0.06 0.02 0.34 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.10 -0.31 -0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 -0.11 0.33 0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 13 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.10 0.31 -0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8900 3319.4705 3372.4950 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4693 IR Inten -- 26.5629 0.0001 6.2413 Raman Activ -- 0.0005 320.0525 0.0016 Depolar (P) -- 0.0897 0.1415 0.6461 Depolar (U) -- 0.1647 0.2478 0.7850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1255 3378.4840 3383.0026 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0002 0.0008 43.2875 Raman Activ -- 124.7831 93.2468 0.0021 Depolar (P) -- 0.6436 0.7498 0.7429 Depolar (U) -- 0.7832 0.8570 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.27 -0.13 0.10 0.29 -0.14 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.33 0.06 -0.03 -0.39 -0.06 0.03 0.37 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.30 0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.36 0.05 0.02 -0.36 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.27 0.13 -0.10 -0.29 0.14 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.33 -0.06 0.03 0.39 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13016 447.39318 730.14566 X 0.99990 -0.00001 -0.01382 Y 0.00001 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59070 4.03390 2.47176 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.8 (Joules/Mol) 95.77219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.81 603.16 607.24 715.22 (Kelvin) 759.83 827.06 1260.65 1261.32 1302.45 1308.80 1466.36 1564.15 1578.51 1593.33 1633.49 1636.36 1676.07 1758.18 1794.69 1823.16 1967.98 2002.11 2031.33 2035.00 2266.36 2310.59 2413.83 2416.35 2418.14 2491.90 4746.80 4747.50 4753.71 4756.66 4772.26 4775.97 4852.26 4860.36 4860.88 4867.38 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813323D-57 -57.089737 -131.453978 Total V=0 0.129324D+14 13.111679 30.190757 Vib (Bot) 0.216921D-69 -69.663698 -160.406594 Vib (Bot) 1 0.947885D+00 -0.023244 -0.053522 Vib (Bot) 2 0.451348D+00 -0.345489 -0.795517 Vib (Bot) 3 0.419103D+00 -0.377679 -0.869638 Vib (Bot) 4 0.415386D+00 -0.381548 -0.878547 Vib (Bot) 5 0.331472D+00 -0.479553 -1.104211 Vib (Bot) 6 0.303368D+00 -0.518030 -1.192809 Vib (Bot) 7 0.266458D+00 -0.574372 -1.322540 Vib (V=0) 0.344919D+01 0.537718 1.238141 Vib (V=0) 1 0.157167D+01 0.196363 0.452142 Vib (V=0) 2 0.117358D+01 0.069514 0.160062 Vib (V=0) 3 0.115242D+01 0.061610 0.141861 Vib (V=0) 4 0.115004D+01 0.060711 0.139792 Vib (V=0) 5 0.109989D+01 0.041351 0.095215 Vib (V=0) 6 0.108484D+01 0.035364 0.081428 Vib (V=0) 7 0.106657D+01 0.027989 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108164 11.761982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003391 -0.000014625 0.000012904 2 1 -0.000000093 -0.000001756 -0.000000183 3 6 -0.000005775 0.000015824 -0.000006399 4 1 -0.000000819 -0.000000339 0.000001929 5 1 -0.000004832 -0.000003451 -0.000001125 6 6 0.000004580 0.000004437 0.000000436 7 1 0.000000936 -0.000000175 0.000002450 8 1 -0.000003050 0.000002062 -0.000000231 9 6 0.000000370 0.000011996 0.000001128 10 1 0.000001222 0.000000923 -0.000001082 11 6 0.000005740 -0.000000126 -0.000011387 12 1 -0.000001287 -0.000003863 0.000001437 13 1 0.000000986 -0.000001192 -0.000001964 14 6 -0.000001590 -0.000010805 0.000005054 15 1 0.000005817 0.000002636 0.000000453 16 1 0.000001187 -0.000001547 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015824 RMS 0.000005323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013080 RMS 0.000002545 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06237 0.00600 0.00965 0.01193 0.01323 Eigenvalues --- 0.01574 0.01931 0.02571 0.02660 0.03265 Eigenvalues --- 0.03457 0.03676 0.04931 0.05375 0.06029 Eigenvalues --- 0.06325 0.06664 0.06824 0.07272 0.08296 Eigenvalues --- 0.08637 0.09167 0.09746 0.12592 0.13756 Eigenvalues --- 0.14175 0.16950 0.17205 0.29883 0.33970 Eigenvalues --- 0.36125 0.37536 0.38733 0.38942 0.39178 Eigenvalues --- 0.39195 0.39390 0.39669 0.39825 0.45603 Eigenvalues --- 0.51532 0.54437 Eigenvectors required to have negative eigenvalues: R12 R6 D43 A10 A24 1 0.55824 -0.40199 0.15229 0.14886 0.14410 R3 R15 R2 R14 D5 1 -0.14409 -0.14384 0.14022 0.13909 0.13604 Angle between quadratic step and forces= 61.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R3 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81805 0.00000 0.00000 0.00001 0.00001 3.81806 R7 4.52067 0.00000 0.00000 0.00003 0.00003 4.52070 R8 4.81052 0.00000 0.00000 0.00008 0.00008 4.81060 R9 4.52065 0.00000 0.00000 0.00005 0.00005 4.52070 R10 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 3.81797 0.00001 0.00000 0.00010 0.00010 3.81806 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R15 2.62536 -0.00001 0.00000 -0.00003 -0.00003 2.62534 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A2 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A4 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A5 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A6 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A7 1.57949 0.00000 0.00000 0.00005 0.00005 1.57954 A8 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A9 1.75526 0.00000 0.00000 0.00002 0.00002 1.75528 A10 2.14090 0.00000 0.00000 0.00001 0.00001 2.14092 A11 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A12 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A13 1.77759 0.00000 0.00000 0.00003 0.00003 1.77762 A14 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 1.68319 0.00000 0.00000 -0.00003 -0.00003 1.68316 A17 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A18 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A19 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A20 1.77762 0.00000 0.00000 0.00001 0.00001 1.77762 A21 1.75531 0.00000 0.00000 -0.00003 -0.00003 1.75528 A22 1.57954 0.00000 0.00000 0.00000 0.00000 1.57954 A23 1.49300 0.00000 0.00000 -0.00003 -0.00003 1.49297 A24 2.14091 0.00000 0.00000 0.00001 0.00001 2.14092 A25 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A26 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A27 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A28 1.27452 0.00000 0.00000 -0.00001 -0.00001 1.27451 A29 1.77761 0.00000 0.00000 0.00002 0.00002 1.77762 A30 1.75522 0.00000 0.00000 0.00006 0.00006 1.75528 A31 1.68319 0.00000 0.00000 -0.00003 -0.00003 1.68316 A32 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A33 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A34 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 0.31552 0.00000 0.00000 0.00004 0.00004 0.31556 D2 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87103 D3 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D4 -1.17107 0.00000 0.00000 -0.00001 -0.00001 -1.17108 D5 3.10268 0.00000 0.00000 0.00001 0.00001 3.10268 D6 -0.62495 0.00000 0.00000 -0.00008 -0.00008 -0.62503 D7 1.19493 0.00000 0.00000 -0.00005 -0.00005 1.19487 D8 1.61609 0.00000 0.00000 -0.00005 -0.00005 1.61604 D9 -0.31561 0.00000 0.00000 0.00004 0.00004 -0.31556 D10 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D11 1.59218 0.00000 0.00000 0.00006 0.00006 1.59224 D12 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D13 0.62494 0.00000 0.00000 0.00009 0.00009 0.62503 D14 -1.19497 0.00000 0.00000 0.00010 0.00010 -1.19487 D15 -0.95951 0.00000 0.00000 0.00001 0.00001 -0.95950 D16 -3.10457 0.00000 0.00000 0.00004 0.00004 -3.10453 D17 -3.10452 0.00000 0.00000 -0.00002 -0.00002 -3.10453 D18 1.03361 0.00000 0.00000 0.00001 0.00001 1.03362 D19 0.95959 0.00000 0.00000 -0.00009 -0.00009 0.95950 D20 3.10462 0.00000 0.00000 -0.00009 -0.00009 3.10453 D21 -1.15829 0.00000 0.00000 -0.00010 -0.00010 -1.15839 D22 3.10463 0.00000 0.00000 -0.00010 -0.00010 3.10453 D23 -1.03352 0.00000 0.00000 -0.00010 -0.00010 -1.03362 D24 0.98675 0.00000 0.00000 -0.00011 -0.00011 0.98664 D25 -1.15828 0.00000 0.00000 -0.00011 -0.00011 -1.15839 D26 0.98675 0.00000 0.00000 -0.00011 -0.00011 0.98664 D27 3.00702 0.00000 0.00000 -0.00013 -0.00013 3.00690 D28 -1.59220 0.00000 0.00000 -0.00005 -0.00005 -1.59224 D29 -1.17103 0.00000 0.00000 -0.00005 -0.00005 -1.17108 D30 0.31565 0.00000 0.00000 -0.00008 -0.00008 0.31556 D31 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 D32 1.19491 0.00000 0.00000 -0.00003 -0.00003 1.19487 D33 1.61608 0.00000 0.00000 -0.00004 -0.00004 1.61604 D34 3.10275 0.00000 0.00000 -0.00007 -0.00007 3.10268 D35 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D36 1.59216 0.00000 0.00000 0.00008 0.00008 1.59224 D37 -0.31557 0.00000 0.00000 0.00001 0.00001 -0.31556 D38 -2.87110 0.00000 0.00000 0.00006 0.00006 -2.87103 D39 -1.19494 0.00000 0.00000 0.00007 0.00007 -1.19487 D40 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D41 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D42 0.29960 0.00000 0.00000 0.00000 0.00000 0.29960 D43 2.24445 0.00000 0.00000 0.00001 0.00001 2.24446 D44 -1.45432 0.00000 0.00000 0.00002 0.00002 -1.45430 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.926715D-09 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) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5456 -DE/DX = 0.0 ! ! R9 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5003 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0073 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8769 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8478 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.4978 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8191 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.569 -DE/DX = 0.0 ! ! A10 A(5,3,13) 122.6648 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0088 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8729 -DE/DX = 0.0 ! ! A13 A(1,6,14) 101.8484 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8192 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5701 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4395 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1922 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1924 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4989 -DE/DX = 0.0 ! ! A20 A(3,11,9) 101.8499 -DE/DX = 0.0 ! ! A21 A(3,11,12) 100.5721 -DE/DX = 0.0 ! ! A22 A(5,11,9) 90.5007 -DE/DX = 0.0 ! ! A23 A(5,11,12) 85.5427 -DE/DX = 0.0 ! ! A24 A(5,11,13) 122.6649 -DE/DX = 0.0 ! ! A25 A(9,11,12) 119.0086 -DE/DX = 0.0 ! ! A26 A(9,11,13) 118.8739 -DE/DX = 0.0 ! ! A27 A(12,11,13) 113.8177 -DE/DX = 0.0 ! ! A28 A(4,13,11) 73.0245 -DE/DX = 0.0 ! ! A29 A(6,14,9) 101.8493 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5668 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.4397 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0092 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8729 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.078 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5007 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.228 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -67.0971 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7703 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8069 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4643 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 92.5952 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -18.083 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -164.5016 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 91.2253 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -177.7752 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 35.8062 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) -68.4669 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) -54.9761 -DE/DX = 0.0 ! ! D16 D(1,3,11,12) -177.879 -DE/DX = 0.0 ! ! D17 D(4,3,11,9) -177.8758 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) 59.2213 -DE/DX = 0.0 ! ! D19 D(1,6,14,9) 54.9802 -DE/DX = 0.0 ! ! D20 D(1,6,14,15) 177.8817 -DE/DX = 0.0 ! ! D21 D(1,6,14,16) -66.3652 -DE/DX = 0.0 ! ! D22 D(7,6,14,9) 177.8822 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -59.2164 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.5368 -DE/DX = 0.0 ! ! D25 D(8,6,14,9) -66.3648 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) 56.5367 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 172.2898 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -91.2262 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) -67.0949 -DE/DX = 0.0 ! ! D30 D(10,9,11,12) 18.0853 -DE/DX = 0.0 ! ! D31 D(10,9,11,13) 164.502 -DE/DX = 0.0 ! ! D32 D(14,9,11,3) 68.4631 -DE/DX = 0.0 ! ! D33 D(14,9,11,5) 92.5944 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) 177.7747 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) -35.8087 -DE/DX = 0.0 ! ! D36 D(10,9,14,6) 91.2242 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) -18.0808 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) -164.5018 -DE/DX = 0.0 ! ! D39 D(11,9,14,6) -68.4651 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -177.7701 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 35.809 -DE/DX = 0.0 ! ! D42 D(5,11,13,4) 17.1656 -DE/DX = 0.0 ! ! D43 D(9,11,13,4) 128.5974 -DE/DX = 0.0 ! ! D44 D(12,11,13,4) -83.3263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.1357641135,0.5874316662,0.059438528|H,-1.46 82584631,1.589416114,0.2666337015|C,-0.1620262602,0.0356421542,0.88251 19081|H,0.0179285783,0.4778587938,1.8467815601|H,-0.0002944081,-1.0259 943869,0.8551054846|C,-1.3619475811,0.0701394947,-1.2099433978|H,-2.09 68765777,0.5385903363,-1.8409724254|H,-1.2716706328,-0.9894579468,-1.3 619372575|C,1.3106689455,0.0313243312,-1.3526932443|H,1.6431425341,-0. 9706618584,-1.5599040173|C,1.5368600726,0.5485862317,-0.0832998924|H,2 .2718017731,0.0801281135,0.5477014629|H,1.4466030678,1.6081784466,0.06 87352632|C,0.3368920187,0.5831395592,-2.1757138861|H,0.1568839195,0.14 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BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:04:51 2015.