Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5656. 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 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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 1.31295 -0.34815 1.0088 H 1.38451 0.19401 1.93112 H 1.31864 -1.42068 1.06226 C 1.21639 0.30877 -0.21085 C 1.12098 -0.33217 -1.43906 H 1.21544 1.38426 -0.20376 H 1.04845 0.22198 -2.35415 H 1.11718 -1.40392 -1.50666 C -0.76743 -1.3867 -1.26356 H -0.8844 -1.89296 -2.20151 H -0.65383 -0.3191 -1.28699 C -0.76255 -2.08237 -0.06171 C -0.61561 -1.48873 1.18506 H -0.88026 -3.15078 -0.09893 H -0.61863 -2.07156 2.08507 H -0.49451 -0.42618 1.2827 Add virtual bond connecting atoms C9 and H8 Dist= 3.59D+00. Add virtual bond connecting atoms H11 and C5 Dist= 3.37D+00. Add virtual bond connecting atoms C13 and H3 Dist= 3.66D+00. Add virtual bond connecting atoms H16 and C1 Dist= 3.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.8298 calculate D2E/DX2 analytically ! ! R5 R(3,13) 1.9393 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.7814 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.9003 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 87.6348 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 87.432 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 94.7587 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 91.8858 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 89.4021 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A15 A(7,5,11) 90.0955 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 90.5255 calculate D2E/DX2 analytically ! ! A17 A(5,8,9) 89.2216 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 89.5422 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 84.3361 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 95.8943 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A24 A(5,11,9) 95.737 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A28 A(3,13,12) 93.6512 calculate D2E/DX2 analytically ! ! A29 A(3,13,15) 94.3031 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 81.869 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! A34 A(1,16,13) 98.0468 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 90.9464 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -89.0536 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,13) 4.9562 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -89.8689 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 90.1311 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,13) -126.7413 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,13) -9.0611 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,13) 111.9442 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,12) 112.3699 calculate D2E/DX2 analytically ! ! D14 D(1,3,13,15) -125.742 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,16) -8.5429 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,11) 90.253 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) -89.747 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,9) 87.1768 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -92.8232 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,9) -2.4418 calculate D2E/DX2 analytically ! ! D25 D(4,5,11,9) -116.7524 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,9) 121.8524 calculate D2E/DX2 analytically ! ! D27 D(8,5,11,9) 4.3452 calculate D2E/DX2 analytically ! ! D28 D(5,8,9,10) 121.7761 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,11) 4.0724 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,12) -116.6979 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,5) -2.4658 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,5) -88.9864 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,5) 91.0136 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 86.9278 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -93.0722 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,3) -82.7025 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D42 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,3) 97.2975 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! ! D46 D(3,13,16,1) 5.0488 calculate D2E/DX2 analytically ! ! D47 D(12,13,16,1) -84.3174 calculate D2E/DX2 analytically ! ! D48 D(15,13,16,1) 95.6826 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 1.312945 -0.348147 1.008805 2 1 0 1.384508 0.194013 1.931119 3 1 0 1.318639 -1.420682 1.062256 4 6 0 1.216388 0.308768 -0.210850 5 6 0 1.120978 -0.332174 -1.439064 6 1 0 1.215438 1.384264 -0.203758 7 1 0 1.048447 0.221975 -2.354149 8 1 0 1.117179 -1.403920 -1.506656 9 6 0 -0.767425 -1.386703 -1.263557 10 1 0 -0.884400 -1.892955 -2.201507 11 1 0 -0.653828 -0.319104 -1.286995 12 6 0 -0.762547 -2.082370 -0.061708 13 6 0 -0.615612 -1.488730 1.185056 14 1 0 -0.880265 -3.150780 -0.098927 15 1 0 -0.618633 -2.071565 2.085066 16 1 0 -0.494508 -0.426176 1.282700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 3.251180 4.163585 3.124457 2.813953 2.170000 10 H 4.185792 5.155771 3.965926 3.636428 2.653092 11 H 3.023200 3.843743 3.259307 2.247225 1.781357 12 C 2.908813 3.709868 2.456107 3.107405 2.916840 13 C 2.247516 2.718219 1.939339 2.921605 3.352517 14 H 3.727196 4.520832 3.029317 4.046845 3.707489 15 H 2.803481 3.028055 2.285347 3.782132 4.297815 16 H 1.829752 2.082254 2.079697 2.387048 3.166485 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 3.568359 2.659817 1.900296 0.000000 10 H 4.374984 2.869168 2.174463 1.072251 0.000000 11 H 2.751186 2.080703 2.088430 1.073881 1.834803 12 C 3.993764 3.720886 2.466077 1.388675 2.151619 13 C 3.679082 4.268674 3.202354 2.455436 3.421177 14 H 4.996958 4.492375 3.003831 2.116852 2.450098 15 H 4.532691 5.267458 4.044658 3.421177 4.298516 16 H 2.900201 4.003433 3.366603 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 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 0.940694 1.324954 0.272523 2 1 0 1.218436 2.280810 -0.126128 3 1 0 0.196220 1.307636 1.046267 4 6 0 1.519933 0.151437 -0.191973 5 6 0 1.205902 -1.116105 0.280406 6 1 0 2.260160 0.229351 -0.968334 7 1 0 1.682712 -1.992538 -0.112328 8 1 0 0.474542 -1.254130 1.054540 9 6 0 -0.883080 -1.310462 -0.273924 10 1 0 -1.165625 -2.286505 0.068465 11 1 0 -0.062554 -1.245098 -0.963625 12 6 0 -1.550958 -0.171496 0.156324 13 6 0 -1.236133 1.119317 -0.247540 14 1 0 -2.365295 -0.297326 0.847529 15 1 0 -1.783684 1.967095 0.114652 16 1 0 -0.433065 1.304830 -0.935936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119897 3.5461520 2.1967500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9262916565 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724252. 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) = -231.505082042 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0010 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 canonical form, NReq=4700482. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 7.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.97D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 2.59D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 303 with 51 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 (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 -- -11.17956 -11.17515 -11.16924 -11.16886 -11.16665 Alpha occ. eigenvalues -- -11.16650 -1.10576 -1.04148 -0.97278 -0.87700 Alpha occ. eigenvalues -- -0.79510 -0.73312 -0.66904 -0.64895 -0.60891 Alpha occ. eigenvalues -- -0.60498 -0.55211 -0.53222 -0.53031 -0.51440 Alpha occ. eigenvalues -- -0.42917 -0.32924 -0.24465 Alpha virt. eigenvalues -- 0.10476 0.16968 0.27868 0.28290 0.31523 Alpha virt. eigenvalues -- 0.31995 0.32394 0.35030 0.36059 0.37884 Alpha virt. eigenvalues -- 0.38293 0.39222 0.40211 0.52155 0.54623 Alpha virt. eigenvalues -- 0.55671 0.61186 0.82701 0.90469 0.92325 Alpha virt. eigenvalues -- 0.93304 0.99068 1.02284 1.05543 1.06077 Alpha virt. eigenvalues -- 1.06190 1.07428 1.15597 1.16790 1.19554 Alpha virt. eigenvalues -- 1.20107 1.25706 1.29601 1.33673 1.33879 Alpha virt. eigenvalues -- 1.34851 1.36587 1.40046 1.40655 1.43427 Alpha virt. eigenvalues -- 1.47131 1.56839 1.65626 1.68022 1.68385 Alpha virt. eigenvalues -- 1.76475 1.89045 1.90489 2.12581 2.17267 Alpha virt. eigenvalues -- 2.24753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451457 0.391109 0.402183 0.440853 -0.097378 -0.037459 2 H 0.391109 0.450725 -0.018122 -0.046174 0.002275 -0.001330 3 H 0.402183 -0.018122 0.426413 -0.047161 0.001925 0.001631 4 C 0.440853 -0.046174 -0.047161 5.309598 0.409028 0.406973 5 C -0.097378 0.002275 0.001925 0.409028 5.493713 -0.039320 6 H -0.037459 -0.001330 0.001631 0.406973 -0.039320 0.443001 7 H 0.002258 -0.000038 -0.000007 -0.045994 0.390881 -0.001265 8 H 0.001951 -0.000009 0.001219 -0.045380 0.399920 0.001629 9 C -0.009059 0.000056 0.000142 -0.043063 0.016677 0.000102 10 H 0.000082 0.000000 -0.000004 0.001257 -0.004830 -0.000007 11 H 0.000313 -0.000005 0.000104 -0.025018 -0.037482 0.000081 12 C -0.026554 0.000860 -0.012073 -0.003294 -0.027861 -0.000097 13 C -0.002745 -0.004460 -0.022850 -0.029375 -0.006529 0.000036 14 H 0.000000 -0.000004 -0.000015 -0.000160 -0.000022 0.000000 15 H -0.001423 0.000036 -0.000284 0.000761 0.000032 -0.000003 16 H -0.029364 -0.001633 -0.009516 -0.016776 0.000100 0.000016 7 8 9 10 11 12 1 C 0.002258 0.001951 -0.009059 0.000082 0.000313 -0.026554 2 H -0.000038 -0.000009 0.000056 0.000000 -0.000005 0.000860 3 H -0.000007 0.001219 0.000142 -0.000004 0.000104 -0.012073 4 C -0.045994 -0.045380 -0.043063 0.001257 -0.025018 -0.003294 5 C 0.390881 0.399920 0.016677 -0.004830 -0.037482 -0.027861 6 H -0.001265 0.001629 0.000102 -0.000007 0.000081 -0.000097 7 H 0.446145 -0.017202 -0.005872 0.000029 -0.001737 0.000923 8 H -0.017202 0.421620 -0.027475 -0.001148 -0.007934 -0.012324 9 C -0.005872 -0.027475 5.478252 0.391580 0.406650 0.411756 10 H 0.000029 -0.001148 0.391580 0.453644 -0.018628 -0.045582 11 H -0.001737 -0.007934 0.406650 -0.018628 0.435730 -0.047287 12 C 0.000923 -0.012324 0.411756 -0.045582 -0.047287 5.271133 13 C 0.000033 0.000268 -0.094585 0.002253 0.001936 0.439473 14 H -0.000005 0.000033 -0.039112 -0.001444 0.001677 0.406731 15 H 0.000000 0.000002 0.002263 -0.000036 -0.000008 -0.046144 16 H -0.000006 0.000053 0.002098 -0.000013 0.001288 -0.048123 13 14 15 16 1 C -0.002745 0.000000 -0.001423 -0.029364 2 H -0.004460 -0.000004 0.000036 -0.001633 3 H -0.022850 -0.000015 -0.000284 -0.009516 4 C -0.029375 -0.000160 0.000761 -0.016776 5 C -0.006529 -0.000022 0.000032 0.000100 6 H 0.000036 0.000000 -0.000003 0.000016 7 H 0.000033 -0.000005 0.000000 -0.000006 8 H 0.000268 0.000033 0.000002 0.000053 9 C -0.094585 -0.039112 0.002263 0.002098 10 H 0.002253 -0.001444 -0.000036 -0.000013 11 H 0.001936 0.001677 -0.000008 0.001288 12 C 0.439473 0.406731 -0.046144 -0.048123 13 C 5.435487 -0.037791 0.390469 0.405432 14 H -0.037791 0.445449 -0.001497 0.001661 15 H 0.390469 -0.001497 0.454933 -0.019280 16 H 0.405432 0.001661 -0.019280 0.435251 Mulliken charges: 1 1 C -0.486225 2 H 0.226715 3 H 0.276415 4 C -0.266074 5 C -0.501129 6 H 0.226010 7 H 0.231856 8 H 0.284775 9 C -0.490410 10 H 0.222846 11 H 0.290320 12 C -0.261537 13 C -0.477053 14 H 0.224498 15 H 0.220179 16 H 0.278815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016905 4 C -0.040064 5 C 0.015502 9 C 0.022756 12 C -0.037039 13 C 0.021941 APT charges: 1 1 C -0.870873 2 H 0.566818 3 H 0.304795 4 C -0.570368 5 C -0.868049 6 H 0.553000 7 H 0.574972 8 H 0.301829 9 C -0.850108 10 H 0.566129 11 H 0.292251 12 C -0.577011 13 C -0.869003 14 H 0.567621 15 H 0.586366 16 H 0.291630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000741 4 C -0.017367 5 C 0.008751 9 C 0.008271 12 C -0.009390 13 C 0.008994 Electronic spatial extent (au): = 606.4990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1140 Y= -0.0437 Z= 0.1204 Tot= 0.1715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3369 YY= -34.9700 ZZ= -41.5315 XY= -1.0011 XZ= -6.0322 YZ= -0.7597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7241 YY= 4.6428 ZZ= -1.9187 XY= -1.0011 XZ= -6.0322 YZ= -0.7597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0781 YYY= 0.1239 ZZZ= 0.5933 XYY= 0.5227 XXY= -0.3867 XXZ= -0.1918 XZZ= 0.8392 YZZ= 0.1993 YYZ= 0.1480 XYZ= 0.1578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.5710 YYYY= -308.8691 ZZZZ= -79.0803 XXXY= -5.1004 XXXZ= -30.6475 YYYX= -2.6590 YYYZ= -3.7339 ZZZX= -10.7243 ZZZY= -1.4122 XXYY= -120.7193 XXZZ= -89.1709 YYZZ= -73.0356 XXYZ= -0.8604 YYXZ= -10.3874 ZZXY= -0.3057 N-N= 2.279262916565D+02 E-N=-9.937127552537D+02 KE= 2.312803785165D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.613 -1.348 81.066 -2.363 -0.554 35.218 Calling FoFJK, ICntrl= 100147 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 0.014945596 -0.002889511 -0.022963721 2 1 0.000051690 0.000259547 -0.000222434 3 1 0.034456252 0.008221786 0.000003321 4 6 0.030691820 -0.006107506 0.011903378 5 6 0.011967484 -0.015354616 0.011493445 6 1 -0.002508831 0.000093494 0.000234297 7 1 -0.000538117 -0.000234399 0.000231156 8 1 0.038950510 0.007098438 -0.005625272 9 6 -0.012159386 0.011502873 0.006564739 10 1 0.000101393 0.000007655 0.000153151 11 1 -0.049903293 -0.007711284 -0.001245277 12 6 -0.014405367 0.010142353 0.012066410 13 6 -0.017602726 0.003771968 -0.018358491 14 1 0.002999186 -0.000427648 -0.000151972 15 1 0.004189690 -0.000727326 -0.000142608 16 1 -0.041235901 -0.007645825 0.006059878 ------------------------------------------------------------------- Cartesian Forces: Max 0.049903293 RMS 0.015184030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037355995 RMS 0.007690112 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 --- -0.04891 0.00382 0.00734 0.01211 0.01356 Eigenvalues --- 0.01532 0.01669 0.01745 0.02349 0.02554 Eigenvalues --- 0.02730 0.02917 0.03043 0.03185 0.03344 Eigenvalues --- 0.04355 0.04857 0.05593 0.07049 0.07441 Eigenvalues --- 0.08484 0.08870 0.08895 0.10450 0.15035 Eigenvalues --- 0.15236 0.15375 0.17927 0.30950 0.31624 Eigenvalues --- 0.32796 0.36031 0.38687 0.38983 0.39126 Eigenvalues --- 0.40220 0.40282 0.40337 0.40378 0.44481 Eigenvalues --- 0.47752 0.54275 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 0.25051 -0.25023 0.23707 -0.23358 -0.21304 A34 A30 A7 D22 D39 1 0.21222 -0.20430 0.19842 0.15925 -0.14758 RFO step: Lambda0=1.144710065D-03 Lambda=-5.35901102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02486280 RMS(Int)= 0.00046708 Iteration 2 RMS(Cart)= 0.00052848 RMS(Int)= 0.00015517 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00006 0.00000 -0.00015 -0.00015 2.02611 R2 2.02934 -0.00987 0.00000 -0.01405 -0.01420 2.01514 R3 2.62422 -0.02078 0.00000 -0.00546 -0.00547 2.61875 R4 3.45773 0.03388 0.00000 0.12780 0.12780 3.58553 R5 3.66482 0.02758 0.00000 0.10559 0.10564 3.77046 R6 2.62422 -0.00449 0.00000 -0.01420 -0.01430 2.60991 R7 2.03244 0.00010 0.00000 0.00049 0.00049 2.03293 R8 2.02626 -0.00028 0.00000 0.00011 0.00011 2.02637 R9 2.02934 -0.01101 0.00000 -0.01255 -0.01269 2.01665 R10 3.36628 0.03736 0.00000 0.15389 0.15380 3.52008 R11 3.59104 0.02901 0.00000 0.12780 0.12784 3.71888 R12 2.02626 -0.00015 0.00000 0.00011 0.00011 2.02637 R13 2.02934 -0.01232 0.00000 -0.01474 -0.01470 2.01465 R14 2.62422 -0.00601 0.00000 -0.01398 -0.01398 2.61023 R15 2.62422 -0.01679 0.00000 -0.00423 -0.00413 2.62009 R16 2.03244 0.00010 0.00000 0.00045 0.00045 2.03289 R17 2.02626 0.00026 0.00000 0.00019 0.00019 2.02645 R18 2.02934 -0.00777 0.00000 -0.01493 -0.01468 2.01466 A1 2.05085 -0.00067 0.00000 -0.00237 -0.00275 2.04810 A2 2.11873 -0.00097 0.00000 -0.00247 -0.00272 2.11601 A3 1.52952 0.00037 0.00000 -0.01167 -0.01158 1.51793 A4 2.11361 0.00164 0.00000 0.00484 0.00463 2.11823 A5 1.52598 0.00167 0.00000 0.05904 0.05878 1.58475 A6 1.65385 0.00077 0.00000 -0.00855 -0.00856 1.64530 A7 1.60371 -0.00075 0.00000 -0.05467 -0.05484 1.54887 A8 2.16910 -0.00372 0.00000 -0.00357 -0.00384 2.16526 A9 2.05704 0.00182 0.00000 0.00039 0.00044 2.05749 A10 2.05704 0.00190 0.00000 0.00319 0.00324 2.06029 A11 2.11873 -0.00076 0.00000 0.00097 0.00104 2.11977 A12 2.11361 0.00204 0.00000 0.00096 0.00062 2.11423 A13 1.56036 0.00472 0.00000 0.00507 0.00497 1.56533 A14 2.05085 -0.00129 0.00000 -0.00193 -0.00187 2.04898 A15 1.57246 -0.00254 0.00000 -0.01050 -0.01042 1.56205 A16 1.57997 0.00286 0.00000 0.02439 0.02434 1.60431 A17 1.55721 -0.00285 0.00000 -0.02298 -0.02317 1.53404 A18 1.56281 -0.00040 0.00000 -0.00513 -0.00512 1.55769 A19 1.47194 0.00628 0.00000 0.03489 0.03506 1.50700 A20 1.67367 -0.00383 0.00000 -0.01621 -0.01632 1.65735 A21 2.05085 -0.00043 0.00000 -0.00046 -0.00057 2.05028 A22 2.11873 0.00032 0.00000 0.00140 0.00142 2.12015 A23 2.11361 0.00011 0.00000 -0.00094 -0.00095 2.11266 A24 1.67093 -0.00638 0.00000 -0.03697 -0.03692 1.63401 A25 2.16910 -0.00022 0.00000 -0.00129 -0.00135 2.16775 A26 2.05704 0.00016 0.00000 0.00290 0.00287 2.05991 A27 2.05704 0.00006 0.00000 -0.00161 -0.00164 2.05541 A28 1.63452 0.00070 0.00000 -0.00370 -0.00387 1.63065 A29 1.64590 -0.00320 0.00000 -0.02945 -0.02954 1.61636 A30 1.42888 0.00351 0.00000 0.06570 0.06570 1.49459 A31 2.11873 -0.00149 0.00000 -0.00400 -0.00428 2.11446 A32 2.11361 0.00282 0.00000 0.00995 0.00947 2.12308 A33 2.05085 -0.00133 0.00000 -0.00595 -0.00576 2.04509 A34 1.71124 -0.00448 0.00000 -0.06956 -0.06915 1.64209 D1 1.58731 0.00105 0.00000 0.01499 0.01484 1.60215 D2 -1.55428 -0.00220 0.00000 -0.02854 -0.02870 -1.58298 D3 0.08650 -0.00030 0.00000 -0.00302 -0.00285 0.08365 D4 3.14159 0.00279 0.00000 0.00495 0.00490 -3.13669 D5 0.00000 -0.00160 0.00000 -0.01424 -0.01426 -0.01426 D6 0.00000 0.00616 0.00000 0.05017 0.05013 0.05013 D7 3.14159 0.00178 0.00000 0.03099 0.03097 -3.11063 D8 -1.56851 0.00361 0.00000 -0.01419 -0.01409 -1.58260 D9 1.57308 -0.00078 0.00000 -0.03337 -0.03325 1.53983 D10 -2.21205 -0.00034 0.00000 0.00675 0.00662 -2.20543 D11 -0.15815 -0.00116 0.00000 0.00107 0.00076 -0.15739 D12 1.95380 0.00060 0.00000 0.01008 0.01003 1.96382 D13 1.96122 0.00126 0.00000 0.00938 0.00970 1.97093 D14 -2.19461 -0.00055 0.00000 0.00127 0.00172 -2.19289 D15 -0.14910 -0.00146 0.00000 -0.00042 -0.00058 -0.14968 D16 3.14159 -0.00108 0.00000 -0.00890 -0.00889 3.13270 D17 0.00000 -0.00716 0.00000 -0.03121 -0.03115 -0.03115 D18 1.57521 -0.00099 0.00000 0.00033 0.00029 1.57550 D19 0.00000 0.00331 0.00000 0.01028 0.01030 0.01030 D20 3.14159 -0.00278 0.00000 -0.01203 -0.01196 3.12964 D21 -1.56638 0.00339 0.00000 0.01951 0.01948 -1.54690 D22 1.52152 0.00693 0.00000 0.01705 0.01707 1.53859 D23 -1.62007 0.00107 0.00000 -0.00442 -0.00432 -1.62439 D24 -0.04262 -0.00031 0.00000 -0.00358 -0.00346 -0.04607 D25 -2.03771 -0.00046 0.00000 0.00851 0.00859 -2.02913 D26 2.12673 0.00029 0.00000 0.00745 0.00747 2.13419 D27 0.07584 0.00158 0.00000 0.00934 0.00940 0.08524 D28 2.12539 0.00093 0.00000 0.00749 0.00762 2.13301 D29 0.07108 0.00170 0.00000 0.00949 0.00960 0.08068 D30 -2.03676 0.00100 0.00000 0.00743 0.00776 -2.02900 D31 -0.04304 -0.00029 0.00000 -0.00333 -0.00321 -0.04625 D32 -1.55311 -0.00321 0.00000 -0.01598 -0.01590 -1.56901 D33 1.58849 -0.00102 0.00000 -0.00135 -0.00125 1.58724 D34 1.51718 -0.00033 0.00000 0.00437 0.00446 1.52164 D35 -1.62442 0.00311 0.00000 0.02111 0.02118 -1.60324 D36 3.14159 -0.00313 0.00000 -0.01149 -0.01145 3.13015 D37 0.00000 0.00031 0.00000 0.00525 0.00527 0.00527 D38 0.00000 -0.00540 0.00000 -0.02669 -0.02670 -0.02670 D39 3.14159 -0.00196 0.00000 -0.00995 -0.00998 3.13161 D40 -1.44343 -0.00057 0.00000 -0.02920 -0.02936 -1.47279 D41 3.14159 0.00299 0.00000 0.00844 0.00835 -3.13324 D42 0.00000 0.00391 0.00000 0.04519 0.04531 0.04531 D43 1.69816 -0.00401 0.00000 -0.04594 -0.04604 1.65212 D44 0.00000 -0.00045 0.00000 -0.00830 -0.00832 -0.00832 D45 3.14159 0.00047 0.00000 0.02845 0.02864 -3.11296 D46 0.08812 -0.00049 0.00000 -0.00434 -0.00401 0.08410 D47 -1.47162 -0.00301 0.00000 -0.03824 -0.03849 -1.51010 D48 1.66998 -0.00212 0.00000 -0.00287 -0.00293 1.66704 Item Value Threshold Converged? Maximum Force 0.037356 0.000450 NO RMS Force 0.007690 0.000300 NO Maximum Displacement 0.123780 0.001800 NO RMS Displacement 0.024994 0.001200 NO Predicted change in Energy=-1.958560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319488 -0.363762 1.004890 2 1 0 1.384005 0.175156 1.929529 3 1 0 1.368690 -1.427876 1.053631 4 6 0 1.229140 0.299303 -0.208605 5 6 0 1.137838 -0.335293 -1.431882 6 1 0 1.212127 1.374850 -0.194227 7 1 0 1.061630 0.220035 -2.346022 8 1 0 1.160774 -1.399745 -1.504393 9 6 0 -0.792194 -1.385801 -1.262441 10 1 0 -0.897704 -1.897426 -2.198900 11 1 0 -0.719330 -0.322506 -1.288408 12 6 0 -0.768963 -2.072379 -0.064112 13 6 0 -0.622323 -1.470474 1.176276 14 1 0 -0.855265 -3.144253 -0.093962 15 1 0 -0.603350 -2.052710 2.076599 16 1 0 -0.557258 -0.411403 1.279861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072172 0.000000 3 H 1.066366 1.826786 0.000000 4 C 1.385781 2.147327 2.143796 0.000000 5 C 2.443699 3.408847 2.724849 1.381107 0.000000 6 H 2.114754 2.445230 3.071960 1.075778 2.112321 7 H 3.411147 4.287922 3.790453 2.145436 1.072310 8 H 2.719366 3.784438 2.566614 2.137874 1.067165 9 C 3.262600 4.166666 3.167867 2.834773 2.203928 10 H 4.187164 5.152254 3.991989 3.648337 2.678060 11 H 3.068827 3.876443 3.326682 2.312824 1.862745 12 C 2.902372 3.696118 2.496856 3.104540 2.919615 13 C 2.241610 2.702007 1.995242 2.911687 3.345040 14 H 3.697047 4.486349 3.034616 4.026905 3.694962 15 H 2.774601 2.989080 2.307774 3.756613 4.276762 16 H 1.897381 2.129465 2.189446 2.431429 3.198858 6 7 8 9 10 6 H 0.000000 7 H 2.446726 0.000000 8 H 3.068803 1.828074 0.000000 9 C 3.574854 2.681328 1.967948 0.000000 10 H 4.379257 2.888646 2.228757 1.072310 0.000000 11 H 2.794419 2.141195 2.177586 1.066104 1.827891 12 C 3.978070 3.716631 2.500147 1.381276 2.145811 13 C 3.652309 4.254422 3.220315 2.446092 3.413201 14 H 4.970560 4.479364 3.016130 2.112221 2.446865 15 H 4.494527 5.243768 4.044997 3.410222 4.288432 16 H 2.914509 4.020763 3.417678 2.732754 3.798151 11 12 13 14 15 11 H 0.000000 12 C 2.136216 0.000000 13 C 2.720645 1.386490 0.000000 14 H 3.067155 1.075757 2.114073 0.000000 15 H 3.785542 2.147197 1.072352 2.442593 0.000000 16 H 2.574913 2.147073 1.066112 3.073218 1.825049 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 0.968910 1.300681 0.271927 2 1 0 1.255229 2.250026 -0.135895 3 1 0 0.272658 1.304382 1.079612 4 6 0 1.522602 0.120306 -0.197676 5 6 0 1.192928 -1.132713 0.280566 6 1 0 2.241103 0.184162 -0.995784 7 1 0 1.642209 -2.020367 -0.119516 8 1 0 0.494242 -1.252648 1.078247 9 6 0 -0.933752 -1.292577 -0.275288 10 1 0 -1.229326 -2.258157 0.085462 11 1 0 -0.153425 -1.256320 -1.000790 12 6 0 -1.549634 -0.137946 0.166797 13 6 0 -1.204797 1.138331 -0.251006 14 1 0 -2.337790 -0.231720 0.892932 15 1 0 -1.711660 2.002824 0.130674 16 1 0 -0.450777 1.301328 -0.986859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7164520 3.5272705 2.2007079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8159037645 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.001032 -0.003729 0.011129 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724239. 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) = -231.524719869 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0009 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 0.008147297 -0.004754677 -0.014974999 2 1 0.000401432 0.000085531 -0.000070987 3 1 0.031830297 0.003066514 -0.000085780 4 6 0.025838318 -0.003285751 0.007321884 5 6 0.007665094 -0.011999935 0.008571569 6 1 -0.002518231 0.000025097 0.000199986 7 1 -0.000230502 -0.000116022 0.000151463 8 1 0.034218549 0.002946612 -0.005280507 9 6 -0.007452314 0.008871841 0.004794105 10 1 -0.000249490 -0.000018057 0.000146024 11 1 -0.042757617 -0.002875410 -0.001241258 12 6 -0.014166749 0.006324602 0.008253384 13 6 -0.009474520 0.004914198 -0.012719976 14 1 0.003009472 -0.000316742 -0.000208580 15 1 0.003184346 -0.000371133 -0.000066591 16 1 -0.037445385 -0.002496670 0.005210262 ------------------------------------------------------------------- Cartesian Forces: Max 0.042757617 RMS 0.012577319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030592951 RMS 0.006182631 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 --- -0.04923 0.00305 0.00734 0.01211 0.01356 Eigenvalues --- 0.01531 0.01669 0.01744 0.02342 0.02549 Eigenvalues --- 0.02729 0.02906 0.03039 0.03186 0.03343 Eigenvalues --- 0.04351 0.04852 0.05588 0.07030 0.07415 Eigenvalues --- 0.08471 0.08864 0.08882 0.10441 0.15030 Eigenvalues --- 0.15233 0.15365 0.17921 0.30918 0.31610 Eigenvalues --- 0.32766 0.36026 0.38686 0.38944 0.39122 Eigenvalues --- 0.40220 0.40282 0.40336 0.40378 0.44479 Eigenvalues --- 0.47750 0.54270 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 -0.24581 0.24473 -0.23385 0.23086 0.21382 A34 A30 A7 D22 D47 1 -0.21311 0.20609 -0.20052 -0.15971 -0.14966 RFO step: Lambda0=2.649388731D-04 Lambda=-4.62548429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02553976 RMS(Int)= 0.00053107 Iteration 2 RMS(Cart)= 0.00060586 RMS(Int)= 0.00015237 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02611 0.00001 0.00000 -0.00008 -0.00008 2.02604 R2 2.01514 -0.00621 0.00000 -0.00960 -0.00976 2.00537 R3 2.61875 -0.01303 0.00000 -0.00445 -0.00449 2.61426 R4 3.58553 0.02772 0.00000 0.12336 0.12334 3.70887 R5 3.77046 0.02273 0.00000 0.10253 0.10256 3.87302 R6 2.60991 -0.00266 0.00000 -0.00722 -0.00726 2.60265 R7 2.03293 0.00007 0.00000 0.00043 0.00043 2.03336 R8 2.02637 -0.00017 0.00000 -0.00003 -0.00003 2.02634 R9 2.01665 -0.00689 0.00000 -0.00943 -0.00956 2.00709 R10 3.52008 0.03059 0.00000 0.14132 0.14127 3.66135 R11 3.71888 0.02418 0.00000 0.11724 0.11727 3.83616 R12 2.02637 -0.00009 0.00000 -0.00004 -0.00004 2.02634 R13 2.01465 -0.00761 0.00000 -0.01068 -0.01055 2.00410 R14 2.61023 -0.00365 0.00000 -0.00703 -0.00700 2.60323 R15 2.62009 -0.01050 0.00000 -0.00388 -0.00384 2.61624 R16 2.03289 0.00008 0.00000 0.00035 0.00035 2.03324 R17 2.02645 0.00020 0.00000 0.00013 0.00013 2.02658 R18 2.01466 -0.00487 0.00000 -0.01051 -0.01034 2.00432 A1 2.04810 -0.00058 0.00000 -0.00241 -0.00277 2.04533 A2 2.11601 -0.00065 0.00000 -0.00164 -0.00186 2.11415 A3 1.51793 -0.00019 0.00000 -0.01157 -0.01150 1.50644 A4 2.11823 0.00108 0.00000 0.00232 0.00201 2.12024 A5 1.58475 0.00349 0.00000 0.06341 0.06325 1.64800 A6 1.64530 0.00005 0.00000 -0.01190 -0.01193 1.63336 A7 1.54887 -0.00288 0.00000 -0.05995 -0.06017 1.48869 A8 2.16526 -0.00254 0.00000 -0.00292 -0.00319 2.16207 A9 2.05749 0.00124 0.00000 0.00085 0.00091 2.05839 A10 2.06029 0.00124 0.00000 0.00175 0.00181 2.06209 A11 2.11977 -0.00043 0.00000 0.00026 0.00018 2.11996 A12 2.11423 0.00124 0.00000 0.00071 0.00026 2.11449 A13 1.56533 0.00306 0.00000 -0.00020 -0.00021 1.56512 A14 2.04898 -0.00091 0.00000 -0.00163 -0.00164 2.04734 A15 1.56205 -0.00227 0.00000 -0.01406 -0.01398 1.54807 A16 1.60431 0.00377 0.00000 0.04526 0.04514 1.64946 A17 1.53404 -0.00370 0.00000 -0.04299 -0.04322 1.49082 A18 1.55769 -0.00068 0.00000 -0.00832 -0.00830 1.54939 A19 1.50700 0.00649 0.00000 0.05430 0.05445 1.56145 A20 1.65735 -0.00331 0.00000 -0.01867 -0.01878 1.63858 A21 2.05028 -0.00038 0.00000 -0.00135 -0.00160 2.04868 A22 2.12015 0.00022 0.00000 0.00014 0.00002 2.12017 A23 2.11266 0.00013 0.00000 0.00081 0.00079 2.11344 A24 1.63401 -0.00665 0.00000 -0.05711 -0.05692 1.57709 A25 2.16775 -0.00006 0.00000 -0.00120 -0.00133 2.16642 A26 2.05991 0.00003 0.00000 0.00138 0.00139 2.06130 A27 2.05541 -0.00001 0.00000 -0.00042 -0.00041 2.05499 A28 1.63065 0.00013 0.00000 -0.00706 -0.00722 1.62343 A29 1.61636 -0.00326 0.00000 -0.02704 -0.02711 1.58925 A30 1.49459 0.00512 0.00000 0.07016 0.07022 1.56481 A31 2.11446 -0.00105 0.00000 -0.00276 -0.00301 2.11144 A32 2.12308 0.00199 0.00000 0.00572 0.00511 2.12819 A33 2.04509 -0.00101 0.00000 -0.00422 -0.00408 2.04101 A34 1.64209 -0.00576 0.00000 -0.07329 -0.07298 1.56911 D1 1.60215 0.00136 0.00000 0.01766 0.01749 1.61965 D2 -1.58298 -0.00251 0.00000 -0.02727 -0.02739 -1.61036 D3 0.08365 -0.00023 0.00000 -0.00214 -0.00202 0.08164 D4 -3.13669 0.00207 0.00000 0.00495 0.00491 -3.13179 D5 -0.01426 -0.00160 0.00000 -0.01475 -0.01478 -0.02904 D6 0.05013 0.00609 0.00000 0.05164 0.05157 0.10170 D7 -3.11063 0.00242 0.00000 0.03194 0.03188 -3.07875 D8 -1.58260 0.00183 0.00000 -0.01591 -0.01585 -1.59844 D9 1.53983 -0.00183 0.00000 -0.03561 -0.03553 1.50430 D10 -2.20543 -0.00006 0.00000 0.00555 0.00540 -2.20003 D11 -0.15739 -0.00082 0.00000 -0.00005 -0.00031 -0.15770 D12 1.96382 0.00060 0.00000 0.00763 0.00746 1.97129 D13 1.97093 0.00107 0.00000 0.00658 0.00675 1.97767 D14 -2.19289 -0.00030 0.00000 0.00051 0.00089 -2.19200 D15 -0.14968 -0.00104 0.00000 -0.00118 -0.00134 -0.15102 D16 3.13270 -0.00092 0.00000 -0.00516 -0.00514 3.12756 D17 -0.03115 -0.00641 0.00000 -0.04132 -0.04126 -0.07241 D18 1.57550 -0.00014 0.00000 0.01145 0.01138 1.58689 D19 0.01030 0.00275 0.00000 0.01457 0.01459 0.02489 D20 3.12964 -0.00274 0.00000 -0.02158 -0.02153 3.10811 D21 -1.54690 0.00353 0.00000 0.03119 0.03112 -1.51578 D22 1.53859 0.00563 0.00000 0.02466 0.02470 1.56329 D23 -1.62439 0.00035 0.00000 -0.01006 -0.00995 -1.63433 D24 -0.04607 -0.00028 0.00000 -0.00250 -0.00243 -0.04850 D25 -2.02913 -0.00005 0.00000 0.00600 0.00592 -2.02321 D26 2.13419 0.00040 0.00000 0.00557 0.00551 2.13970 D27 0.08524 0.00135 0.00000 0.00733 0.00741 0.09265 D28 2.13301 0.00081 0.00000 0.00434 0.00447 2.13748 D29 0.08068 0.00146 0.00000 0.00765 0.00774 0.08843 D30 -2.02900 0.00084 0.00000 0.00300 0.00331 -2.02569 D31 -0.04625 -0.00025 0.00000 -0.00206 -0.00203 -0.04828 D32 -1.56901 -0.00291 0.00000 -0.02121 -0.02111 -1.59012 D33 1.58724 -0.00023 0.00000 0.00865 0.00880 1.59604 D34 1.52164 0.00051 0.00000 0.01470 0.01477 1.53641 D35 -1.60324 0.00340 0.00000 0.03187 0.03191 -1.57133 D36 3.13015 -0.00230 0.00000 -0.00658 -0.00653 3.12361 D37 0.00527 0.00059 0.00000 0.01058 0.01060 0.01587 D38 -0.02670 -0.00510 0.00000 -0.03766 -0.03769 -0.06438 D39 3.13161 -0.00221 0.00000 -0.02049 -0.02055 3.11106 D40 -1.47279 -0.00168 0.00000 -0.03039 -0.03052 -1.50331 D41 -3.13324 0.00219 0.00000 0.00599 0.00593 -3.12731 D42 0.04531 0.00447 0.00000 0.04787 0.04795 0.09326 D43 1.65212 -0.00456 0.00000 -0.04750 -0.04759 1.60454 D44 -0.00832 -0.00070 0.00000 -0.01111 -0.01113 -0.01946 D45 -3.11296 0.00159 0.00000 0.03077 0.03088 -3.08207 D46 0.08410 -0.00037 0.00000 -0.00319 -0.00294 0.08116 D47 -1.51010 -0.00355 0.00000 -0.03766 -0.03783 -1.54793 D48 1.66704 -0.00134 0.00000 0.00261 0.00257 1.66961 Item Value Threshold Converged? Maximum Force 0.030593 0.000450 NO RMS Force 0.006183 0.000300 NO Maximum Displacement 0.125968 0.001800 NO RMS Displacement 0.025731 0.001200 NO Predicted change in Energy=-1.712180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323834 -0.382051 1.003129 2 1 0 1.382022 0.154876 1.929299 3 1 0 1.420020 -1.437932 1.047906 4 6 0 1.235073 0.284672 -0.205762 5 6 0 1.146442 -0.347226 -1.426297 6 1 0 1.198616 1.359898 -0.186969 7 1 0 1.066458 0.208565 -2.339815 8 1 0 1.207559 -1.404782 -1.503199 9 6 0 -0.807916 -1.375878 -1.262464 10 1 0 -0.903909 -1.891394 -2.197791 11 1 0 -0.785989 -0.315933 -1.289754 12 6 0 -0.768765 -2.057657 -0.066077 13 6 0 -0.625833 -1.450201 1.169757 14 1 0 -0.822457 -3.131926 -0.092907 15 1 0 -0.588558 -2.032094 2.069810 16 1 0 -0.619292 -0.395220 1.278965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072132 0.000000 3 H 1.061199 1.820806 0.000000 4 C 1.383407 2.144044 2.138517 0.000000 5 C 2.436143 3.401122 2.717751 1.377264 0.000000 6 H 2.113386 2.442193 3.066234 1.076008 2.110196 7 H 3.404459 4.281097 3.783201 2.142056 1.072294 8 H 2.709461 3.774256 2.560152 2.130341 1.062108 9 C 3.265726 4.162498 3.210197 2.836873 2.214606 10 H 4.181728 5.142526 4.017565 3.643993 2.680223 11 H 3.116575 3.909506 3.404411 2.370751 1.937501 12 C 2.886144 3.674604 2.532942 3.085674 2.905820 13 C 2.229330 2.680422 2.049515 2.892198 3.331218 14 H 3.656457 4.444335 3.033113 3.989901 3.661836 15 H 2.741841 2.947163 2.330601 3.724415 4.251091 16 H 1.962651 2.175040 2.302049 2.470898 3.230877 6 7 8 9 10 6 H 0.000000 7 H 2.444949 0.000000 8 H 3.062025 1.822834 0.000000 9 C 3.559119 2.680377 2.030007 0.000000 10 H 4.362902 2.883114 2.275423 1.072291 0.000000 11 H 2.821915 2.193009 2.281532 1.060523 1.822227 12 C 3.945236 3.697796 2.529313 1.377570 2.142455 13 C 3.614690 4.234673 3.241618 2.440160 3.407691 14 H 4.926466 4.446963 3.015446 2.109925 2.444605 15 H 4.448894 5.215786 4.047957 3.403350 4.281549 16 H 2.921335 4.037558 3.478079 2.730591 3.795704 11 12 13 14 15 11 H 0.000000 12 C 2.128682 0.000000 13 C 2.713192 1.384456 0.000000 14 H 3.059998 1.075944 2.112151 0.000000 15 H 3.777679 2.143628 1.072420 2.437557 0.000000 16 H 2.575343 2.143636 1.060638 3.068039 1.818169 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 0.983678 1.284559 0.271527 2 1 0 1.272770 2.228952 -0.145624 3 1 0 0.339234 1.303677 1.114420 4 6 0 1.515516 0.099508 -0.204515 5 6 0 1.176643 -1.143911 0.281216 6 1 0 2.208760 0.152034 -1.025762 7 1 0 1.604011 -2.039265 -0.125616 8 1 0 0.520439 -1.250049 1.109590 9 6 0 -0.962195 -1.280199 -0.276706 10 1 0 -1.263397 -2.237945 0.099868 11 1 0 -0.230887 -1.266052 -1.044624 12 6 0 -1.538848 -0.114710 0.178052 13 6 0 -1.178608 1.150241 -0.254203 14 1 0 -2.296318 -0.187221 0.938735 15 1 0 -1.653049 2.025607 0.144200 16 1 0 -0.478684 1.297332 -1.037417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076460 3.5441848 2.2171759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9678600622 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000939 -0.003685 0.007517 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724210. 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) = -231.541936148 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0009 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 0.002417231 -0.006222659 -0.009765394 2 1 0.000757242 0.000021064 0.000030726 3 1 0.029756285 -0.000445628 -0.000129660 4 6 0.022551038 -0.001171364 0.004206296 5 6 0.003589698 -0.010049968 0.006890220 6 1 -0.002647011 -0.000064396 0.000186343 7 1 0.000112350 -0.000042783 0.000063835 8 1 0.030789651 -0.000288753 -0.005061638 9 6 -0.002956498 0.007328607 0.003655291 10 1 -0.000593344 -0.000047375 0.000115275 11 1 -0.037672598 0.000810964 -0.001095486 12 6 -0.014178292 0.003633241 0.005611649 13 6 -0.002710438 0.005875150 -0.009174440 14 1 0.003124713 -0.000203122 -0.000279846 15 1 0.002189192 -0.000142822 0.000033675 16 1 -0.034529221 0.001009843 0.004713153 ------------------------------------------------------------------- Cartesian Forces: Max 0.037672598 RMS 0.010987786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025334933 RMS 0.005194773 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 --- -0.04956 0.00177 0.00733 0.01209 0.01355 Eigenvalues --- 0.01529 0.01669 0.01744 0.02334 0.02545 Eigenvalues --- 0.02726 0.02881 0.03035 0.03183 0.03343 Eigenvalues --- 0.04336 0.04837 0.05568 0.07004 0.07378 Eigenvalues --- 0.08451 0.08836 0.08852 0.10412 0.15020 Eigenvalues --- 0.15225 0.15343 0.17894 0.30803 0.31584 Eigenvalues --- 0.32663 0.36006 0.38679 0.38855 0.39117 Eigenvalues --- 0.40219 0.40281 0.40335 0.40377 0.44470 Eigenvalues --- 0.47746 0.54265 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 0.23851 -0.23607 0.22719 -0.22537 -0.21732 A34 A30 A7 D22 D47 1 0.21691 -0.21067 0.20512 0.15958 0.15472 RFO step: Lambda0=6.136165564D-06 Lambda=-4.23382818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02713476 RMS(Int)= 0.00061721 Iteration 2 RMS(Cart)= 0.00070726 RMS(Int)= 0.00016385 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 0.00008 0.00000 0.00012 0.00012 2.02615 R2 2.00537 -0.00344 0.00000 -0.00501 -0.00518 2.00020 R3 2.61426 -0.00795 0.00000 -0.00459 -0.00464 2.60962 R4 3.70887 0.02293 0.00000 0.11727 0.11723 3.82610 R5 3.87302 0.01888 0.00000 0.09745 0.09746 3.97048 R6 2.60265 -0.00155 0.00000 -0.00125 -0.00125 2.60141 R7 2.03336 0.00003 0.00000 0.00031 0.00031 2.03367 R8 2.02634 -0.00008 0.00000 -0.00008 -0.00008 2.02626 R9 2.00709 -0.00376 0.00000 -0.00586 -0.00597 2.00112 R10 3.66135 0.02533 0.00000 0.12855 0.12854 3.78989 R11 3.83616 0.02028 0.00000 0.10558 0.10562 3.94177 R12 2.02634 -0.00002 0.00000 -0.00008 -0.00008 2.02626 R13 2.00410 -0.00410 0.00000 -0.00620 -0.00603 1.99807 R14 2.60323 -0.00228 0.00000 -0.00132 -0.00127 2.60196 R15 2.61624 -0.00634 0.00000 -0.00440 -0.00441 2.61183 R16 2.03324 0.00005 0.00000 0.00027 0.00027 2.03351 R17 2.02658 0.00018 0.00000 0.00017 0.00017 2.02675 R18 2.00432 -0.00257 0.00000 -0.00570 -0.00559 1.99872 A1 2.04533 -0.00053 0.00000 -0.00257 -0.00291 2.04242 A2 2.11415 -0.00046 0.00000 -0.00074 -0.00093 2.11322 A3 1.50644 -0.00057 0.00000 -0.01068 -0.01060 1.49584 A4 2.12024 0.00065 0.00000 -0.00024 -0.00062 2.11962 A5 1.64800 0.00488 0.00000 0.06531 0.06524 1.71325 A6 1.63336 -0.00050 0.00000 -0.01424 -0.01430 1.61906 A7 1.48869 -0.00447 0.00000 -0.06267 -0.06294 1.42576 A8 2.16207 -0.00180 0.00000 -0.00301 -0.00331 2.15876 A9 2.05839 0.00087 0.00000 0.00163 0.00169 2.06009 A10 2.06209 0.00082 0.00000 0.00072 0.00078 2.06288 A11 2.11996 -0.00026 0.00000 -0.00060 -0.00084 2.11912 A12 2.11449 0.00070 0.00000 0.00056 -0.00003 2.11446 A13 1.56512 0.00184 0.00000 -0.00433 -0.00431 1.56080 A14 2.04734 -0.00069 0.00000 -0.00224 -0.00235 2.04498 A15 1.54807 -0.00208 0.00000 -0.01674 -0.01666 1.53141 A16 1.64946 0.00462 0.00000 0.06212 0.06196 1.71142 A17 1.49082 -0.00453 0.00000 -0.05954 -0.05978 1.43103 A18 1.54939 -0.00091 0.00000 -0.01136 -0.01132 1.53807 A19 1.56145 0.00684 0.00000 0.07047 0.07057 1.63202 A20 1.63858 -0.00297 0.00000 -0.02055 -0.02068 1.61790 A21 2.04868 -0.00039 0.00000 -0.00262 -0.00301 2.04567 A22 2.12017 0.00014 0.00000 -0.00095 -0.00123 2.11895 A23 2.11344 0.00013 0.00000 0.00188 0.00174 2.11519 A24 1.57709 -0.00700 0.00000 -0.07340 -0.07311 1.50398 A25 2.16642 0.00000 0.00000 -0.00139 -0.00158 2.16484 A26 2.06130 -0.00006 0.00000 0.00007 0.00010 2.06140 A27 2.05499 -0.00001 0.00000 0.00083 0.00087 2.05586 A28 1.62343 -0.00033 0.00000 -0.00991 -0.01005 1.61338 A29 1.58925 -0.00317 0.00000 -0.02345 -0.02350 1.56575 A30 1.56481 0.00632 0.00000 0.07226 0.07240 1.63720 A31 2.11144 -0.00074 0.00000 -0.00137 -0.00159 2.10985 A32 2.12819 0.00130 0.00000 0.00162 0.00094 2.12912 A33 2.04101 -0.00078 0.00000 -0.00319 -0.00314 2.03787 A34 1.56911 -0.00675 0.00000 -0.07470 -0.07450 1.49461 D1 1.61965 0.00164 0.00000 0.01980 0.01966 1.63930 D2 -1.61036 -0.00273 0.00000 -0.02546 -0.02549 -1.63586 D3 0.08164 -0.00017 0.00000 -0.00142 -0.00135 0.08028 D4 -3.13179 0.00149 0.00000 0.00454 0.00452 -3.12726 D5 -0.02904 -0.00167 0.00000 -0.01577 -0.01579 -0.04483 D6 0.10170 0.00604 0.00000 0.05167 0.05159 0.15329 D7 -3.07875 0.00288 0.00000 0.03136 0.03129 -3.04746 D8 -1.59844 0.00050 0.00000 -0.01654 -0.01649 -1.61493 D9 1.50430 -0.00266 0.00000 -0.03685 -0.03679 1.46751 D10 -2.20003 0.00014 0.00000 0.00442 0.00425 -2.19577 D11 -0.15770 -0.00059 0.00000 -0.00088 -0.00107 -0.15876 D12 1.97129 0.00060 0.00000 0.00500 0.00474 1.97603 D13 1.97767 0.00092 0.00000 0.00382 0.00386 1.98153 D14 -2.19200 -0.00008 0.00000 0.00022 0.00049 -2.19151 D15 -0.15102 -0.00075 0.00000 -0.00176 -0.00187 -0.15289 D16 3.12756 -0.00074 0.00000 -0.00193 -0.00189 3.12567 D17 -0.07241 -0.00598 0.00000 -0.04971 -0.04965 -0.12206 D18 1.58689 0.00057 0.00000 0.02034 0.02025 1.60714 D19 0.02489 0.00243 0.00000 0.01840 0.01843 0.04332 D20 3.10811 -0.00281 0.00000 -0.02938 -0.02933 3.07878 D21 -1.51578 0.00373 0.00000 0.04067 0.04057 -1.47521 D22 1.56329 0.00478 0.00000 0.03130 0.03138 1.59467 D23 -1.63433 -0.00024 0.00000 -0.01452 -0.01437 -1.64871 D24 -0.04850 -0.00026 0.00000 -0.00147 -0.00145 -0.04996 D25 -2.02321 0.00009 0.00000 0.00243 0.00227 -2.02094 D26 2.13970 0.00037 0.00000 0.00256 0.00246 2.14216 D27 0.09265 0.00115 0.00000 0.00517 0.00528 0.09793 D28 2.13748 0.00067 0.00000 0.00116 0.00128 2.13876 D29 0.08843 0.00124 0.00000 0.00557 0.00568 0.09410 D30 -2.02569 0.00070 0.00000 -0.00089 -0.00059 -2.02628 D31 -0.04828 -0.00023 0.00000 -0.00095 -0.00098 -0.04926 D32 -1.59012 -0.00276 0.00000 -0.02475 -0.02459 -1.61471 D33 1.59604 0.00044 0.00000 0.01767 0.01788 1.61392 D34 1.53641 0.00122 0.00000 0.02338 0.02342 1.55983 D35 -1.57133 0.00373 0.00000 0.04087 0.04089 -1.53044 D36 3.12361 -0.00167 0.00000 -0.00264 -0.00258 3.12103 D37 0.01587 0.00085 0.00000 0.01485 0.01488 0.03076 D38 -0.06438 -0.00501 0.00000 -0.04685 -0.04689 -0.11127 D39 3.11106 -0.00249 0.00000 -0.02936 -0.02942 3.08164 D40 -1.50331 -0.00246 0.00000 -0.03048 -0.03058 -1.53389 D41 -3.12731 0.00152 0.00000 0.00304 0.00301 -3.12429 D42 0.09326 0.00489 0.00000 0.04874 0.04877 0.14203 D43 1.60454 -0.00496 0.00000 -0.04793 -0.04800 1.55654 D44 -0.01946 -0.00099 0.00000 -0.01440 -0.01441 -0.03387 D45 -3.08207 0.00238 0.00000 0.03129 0.03134 -3.05073 D46 0.08116 -0.00027 0.00000 -0.00224 -0.00207 0.07909 D47 -1.54793 -0.00386 0.00000 -0.03571 -0.03575 -1.58368 D48 1.66961 -0.00062 0.00000 0.00816 0.00816 1.67777 Item Value Threshold Converged? Maximum Force 0.025335 0.000450 NO RMS Force 0.005195 0.000300 NO Maximum Displacement 0.126082 0.001800 NO RMS Displacement 0.027419 0.001200 NO Predicted change in Energy=-1.556567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326001 -0.402010 1.002882 2 1 0 1.379061 0.133987 1.929968 3 1 0 1.471190 -1.449653 1.044106 4 6 0 1.234785 0.265783 -0.202421 5 6 0 1.147396 -0.367566 -1.421549 6 1 0 1.175962 1.340156 -0.182226 7 1 0 1.063468 0.187582 -2.335055 8 1 0 1.256006 -1.417834 -1.502230 9 6 0 -0.815254 -1.357412 -1.263073 10 1 0 -0.902969 -1.875163 -2.197932 11 1 0 -0.852709 -0.301086 -1.290088 12 6 0 -0.762394 -2.038742 -0.067730 13 6 0 -0.626311 -1.428769 1.165023 14 1 0 -0.782536 -3.114271 -0.095863 15 1 0 -0.574832 -2.010633 2.064502 16 1 0 -0.679561 -0.378655 1.279519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072193 0.000000 3 H 1.058458 1.816908 0.000000 4 C 1.380949 2.141323 2.133643 0.000000 5 C 2.431244 3.396746 2.712048 1.376605 0.000000 6 H 2.112377 2.440790 3.061712 1.076172 2.110226 7 H 3.399759 4.277018 3.776969 2.140933 1.072253 8 H 2.704142 3.768723 2.555610 2.127092 1.058947 9 C 3.260723 4.151481 3.249524 2.821773 2.203838 10 H 4.169376 5.126783 4.040854 3.624322 2.660755 11 H 3.164596 3.941934 3.488290 2.421155 2.005522 12 C 2.861205 3.646557 2.563611 3.052491 2.876274 13 C 2.211797 2.654970 2.101087 2.864453 3.310973 14 H 3.606872 4.396325 3.024857 3.937728 3.609219 15 H 2.707004 2.904341 2.354169 3.687238 4.221171 16 H 2.024686 2.218966 2.414163 2.505228 3.260929 6 7 8 9 10 6 H 0.000000 7 H 2.444536 0.000000 8 H 3.058648 1.818799 0.000000 9 C 3.522789 2.658147 2.085896 0.000000 10 H 4.327044 2.853173 2.313942 1.072251 0.000000 11 H 2.834879 2.236624 2.395581 1.057335 1.817808 12 C 3.897087 3.664840 2.552892 1.376898 2.141093 13 C 3.567943 4.209334 3.264579 2.436481 3.403715 14 H 4.866733 4.395900 3.001902 2.109503 2.443069 15 H 4.397824 5.183848 4.052772 3.399597 4.277192 16 H 2.921297 4.052643 3.544636 2.727848 3.792376 11 12 13 14 15 11 H 0.000000 12 C 2.126443 0.000000 13 C 2.711179 1.382123 0.000000 14 H 3.056976 1.076086 2.110724 0.000000 15 H 3.775320 2.140651 1.072511 2.434818 0.000000 16 H 2.576602 2.139586 1.057679 3.063637 1.813979 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 0.990099 1.273456 0.270644 2 1 0 1.279227 2.213827 -0.155623 3 1 0 0.400176 1.304644 1.148911 4 6 0 1.500304 0.084711 -0.212674 5 6 0 1.154323 -1.152206 0.282680 6 1 0 2.165006 0.126116 -1.058016 7 1 0 1.562465 -2.053727 -0.130123 8 1 0 0.549313 -1.246610 1.146635 9 6 0 -0.973518 -1.271114 -0.278619 10 1 0 -1.275397 -2.223106 0.111639 11 1 0 -0.299576 -1.274287 -1.093327 12 6 0 -1.519992 -0.097482 0.190214 13 6 0 -1.154906 1.158505 -0.256411 14 1 0 -2.243112 -0.156826 0.984906 15 1 0 -1.603194 2.041277 0.155939 16 1 0 -0.512769 1.293469 -1.085947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6896576 3.5943900 2.2459623 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 228.3869648183 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000860 -0.003748 0.005426 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724299. 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) = -231.557519887 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0009 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 -0.001719116 -0.007390333 -0.006589910 2 1 0.001046740 0.000021368 0.000065049 3 1 0.027683939 -0.002250705 -0.000071850 4 6 0.020588489 0.000375780 0.002011020 5 6 -0.000701437 -0.009558587 0.006084044 6 1 -0.002882343 -0.000162770 0.000189975 7 1 0.000520577 0.000032606 -0.000039649 8 1 0.028430708 -0.002274271 -0.004815703 9 6 0.001842362 0.007349410 0.002951544 10 1 -0.000968221 -0.000109507 0.000071389 11 1 -0.034169997 0.002908508 -0.000763434 12 6 -0.014685427 0.001590062 0.003863599 13 6 0.002135236 0.006845886 -0.007120589 14 1 0.003346871 -0.000085454 -0.000334077 15 1 0.001352332 -0.000028363 0.000105799 16 1 -0.031820713 0.002736370 0.004392793 ------------------------------------------------------------------- Cartesian Forces: Max 0.034169997 RMS 0.010111136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021174500 RMS 0.004568696 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 --- -0.04954 0.00163 0.00732 0.01208 0.01353 Eigenvalues --- 0.01525 0.01667 0.01745 0.02332 0.02548 Eigenvalues --- 0.02722 0.02871 0.03033 0.03179 0.03341 Eigenvalues --- 0.04308 0.04811 0.05527 0.06971 0.07337 Eigenvalues --- 0.08421 0.08774 0.08806 0.10356 0.15004 Eigenvalues --- 0.15210 0.15307 0.17840 0.30555 0.31543 Eigenvalues --- 0.32465 0.35966 0.38676 0.38856 0.39116 Eigenvalues --- 0.40219 0.40281 0.40334 0.40376 0.44453 Eigenvalues --- 0.47739 0.54266 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 0.23475 -0.23150 0.22407 -0.22303 -0.21731 A34 A30 A7 D22 D47 1 0.21662 -0.21125 0.20626 0.16141 0.15837 RFO step: Lambda0=6.170126797D-07 Lambda=-3.94591605D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02896592 RMS(Int)= 0.00069910 Iteration 2 RMS(Cart)= 0.00078608 RMS(Int)= 0.00018081 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 0.00012 0.00000 0.00025 0.00025 2.02641 R2 2.00020 -0.00166 0.00000 -0.00208 -0.00223 1.99797 R3 2.60962 -0.00484 0.00000 -0.00254 -0.00258 2.60704 R4 3.82610 0.01926 0.00000 0.11002 0.10998 3.93608 R5 3.97048 0.01592 0.00000 0.09097 0.09097 4.06145 R6 2.60141 -0.00107 0.00000 -0.00007 -0.00005 2.60135 R7 2.03367 0.00000 0.00000 0.00017 0.00017 2.03384 R8 2.02626 0.00001 0.00000 0.00009 0.00009 2.02635 R9 2.00112 -0.00178 0.00000 -0.00274 -0.00284 1.99828 R10 3.78989 0.02117 0.00000 0.11970 0.11967 3.90956 R11 3.94177 0.01711 0.00000 0.09761 0.09766 4.03943 R12 2.02626 0.00007 0.00000 0.00012 0.00012 2.02638 R13 1.99807 -0.00201 0.00000 -0.00287 -0.00270 1.99538 R14 2.60196 -0.00154 0.00000 -0.00021 -0.00016 2.60180 R15 2.61183 -0.00382 0.00000 -0.00267 -0.00269 2.60915 R16 2.03351 0.00003 0.00000 0.00014 0.00014 2.03365 R17 2.02675 0.00017 0.00000 0.00023 0.00023 2.02698 R18 1.99872 -0.00109 0.00000 -0.00239 -0.00229 1.99643 A1 2.04242 -0.00052 0.00000 -0.00341 -0.00378 2.03864 A2 2.11322 -0.00035 0.00000 -0.00097 -0.00119 2.11203 A3 1.49584 -0.00077 0.00000 -0.01059 -0.01050 1.48534 A4 2.11962 0.00033 0.00000 -0.00136 -0.00180 2.11782 A5 1.71325 0.00569 0.00000 0.06951 0.06947 1.78272 A6 1.61906 -0.00089 0.00000 -0.01571 -0.01579 1.60327 A7 1.42576 -0.00542 0.00000 -0.06736 -0.06763 1.35812 A8 2.15876 -0.00139 0.00000 -0.00376 -0.00408 2.15468 A9 2.06009 0.00066 0.00000 0.00178 0.00184 2.06193 A10 2.06288 0.00058 0.00000 0.00087 0.00093 2.06381 A11 2.11912 -0.00026 0.00000 -0.00105 -0.00135 2.11777 A12 2.11446 0.00039 0.00000 -0.00052 -0.00122 2.11324 A13 1.56080 0.00098 0.00000 -0.00681 -0.00683 1.55398 A14 2.04498 -0.00059 0.00000 -0.00314 -0.00335 2.04163 A15 1.53141 -0.00193 0.00000 -0.01655 -0.01646 1.51495 A16 1.71142 0.00541 0.00000 0.06987 0.06973 1.78114 A17 1.43103 -0.00538 0.00000 -0.06775 -0.06800 1.36304 A18 1.53807 -0.00110 0.00000 -0.01259 -0.01254 1.52553 A19 1.63202 0.00729 0.00000 0.07819 0.07829 1.71031 A20 1.61790 -0.00266 0.00000 -0.02018 -0.02033 1.59757 A21 2.04567 -0.00044 0.00000 -0.00355 -0.00401 2.04167 A22 2.11895 -0.00001 0.00000 -0.00129 -0.00163 2.11731 A23 2.11519 0.00015 0.00000 0.00094 0.00061 2.11580 A24 1.50398 -0.00739 0.00000 -0.08052 -0.08023 1.42375 A25 2.16484 -0.00015 0.00000 -0.00298 -0.00326 2.16158 A26 2.06140 -0.00003 0.00000 0.00056 0.00061 2.06201 A27 2.05586 0.00008 0.00000 0.00159 0.00164 2.05750 A28 1.61338 -0.00067 0.00000 -0.01168 -0.01183 1.60155 A29 1.56575 -0.00296 0.00000 -0.02227 -0.02228 1.54347 A30 1.63720 0.00697 0.00000 0.07648 0.07664 1.71384 A31 2.10985 -0.00053 0.00000 -0.00105 -0.00130 2.10855 A32 2.12912 0.00076 0.00000 -0.00062 -0.00138 2.12775 A33 2.03787 -0.00063 0.00000 -0.00342 -0.00344 2.03443 A34 1.49461 -0.00725 0.00000 -0.07837 -0.07820 1.41641 D1 1.63930 0.00183 0.00000 0.02161 0.02145 1.66075 D2 -1.63586 -0.00277 0.00000 -0.02660 -0.02662 -1.66248 D3 0.08028 -0.00012 0.00000 -0.00128 -0.00122 0.07906 D4 -3.12726 0.00111 0.00000 0.00365 0.00364 -3.12363 D5 -0.04483 -0.00176 0.00000 -0.01863 -0.01864 -0.06346 D6 0.15329 0.00590 0.00000 0.05399 0.05392 0.20721 D7 -3.04746 0.00304 0.00000 0.03172 0.03164 -3.01582 D8 -1.61493 -0.00033 0.00000 -0.01817 -0.01810 -1.63303 D9 1.46751 -0.00320 0.00000 -0.04044 -0.04038 1.42713 D10 -2.19577 0.00023 0.00000 0.00488 0.00470 -2.19108 D11 -0.15876 -0.00046 0.00000 -0.00069 -0.00086 -0.15962 D12 1.97603 0.00054 0.00000 0.00506 0.00478 1.98081 D13 1.98153 0.00076 0.00000 0.00380 0.00379 1.98532 D14 -2.19151 0.00007 0.00000 0.00149 0.00172 -2.18979 D15 -0.15289 -0.00058 0.00000 -0.00141 -0.00152 -0.15441 D16 3.12567 -0.00055 0.00000 -0.00099 -0.00096 3.12470 D17 -0.12206 -0.00587 0.00000 -0.05512 -0.05504 -0.17709 D18 1.60714 0.00110 0.00000 0.02254 0.02244 1.62958 D19 0.04332 0.00232 0.00000 0.02129 0.02131 0.06462 D20 3.07878 -0.00300 0.00000 -0.03284 -0.03277 3.04601 D21 -1.47521 0.00397 0.00000 0.04482 0.04471 -1.43050 D22 1.59467 0.00435 0.00000 0.03413 0.03419 1.62886 D23 -1.64871 -0.00074 0.00000 -0.01767 -0.01751 -1.66621 D24 -0.04996 -0.00022 0.00000 -0.00079 -0.00081 -0.05076 D25 -2.02094 -0.00002 0.00000 0.00013 -0.00003 -2.02096 D26 2.14216 0.00022 0.00000 0.00022 0.00015 2.14231 D27 0.09793 0.00093 0.00000 0.00373 0.00386 0.10179 D28 2.13876 0.00047 0.00000 -0.00050 -0.00037 2.13839 D29 0.09410 0.00101 0.00000 0.00413 0.00424 0.09834 D30 -2.02628 0.00045 0.00000 -0.00204 -0.00177 -2.02806 D31 -0.04926 -0.00019 0.00000 -0.00033 -0.00040 -0.04966 D32 -1.61471 -0.00268 0.00000 -0.02612 -0.02596 -1.64067 D33 1.61392 0.00117 0.00000 0.02405 0.02422 1.63815 D34 1.55983 0.00176 0.00000 0.02617 0.02619 1.58602 D35 -1.53044 0.00409 0.00000 0.04599 0.04598 -1.48446 D36 3.12103 -0.00115 0.00000 -0.00095 -0.00091 3.12012 D37 0.03076 0.00118 0.00000 0.01886 0.01888 0.04963 D38 -0.11127 -0.00518 0.00000 -0.05335 -0.05338 -0.16465 D39 3.08164 -0.00285 0.00000 -0.03354 -0.03359 3.04805 D40 -1.53389 -0.00281 0.00000 -0.03106 -0.03112 -1.56502 D41 -3.12429 0.00107 0.00000 0.00197 0.00196 -3.12234 D42 0.14203 0.00510 0.00000 0.05204 0.05204 0.19407 D43 1.55654 -0.00514 0.00000 -0.05084 -0.05090 1.50564 D44 -0.03387 -0.00125 0.00000 -0.01781 -0.01781 -0.05168 D45 -3.05073 0.00277 0.00000 0.03226 0.03227 -3.01847 D46 0.07909 -0.00019 0.00000 -0.00194 -0.00179 0.07731 D47 -1.58368 -0.00390 0.00000 -0.03646 -0.03644 -1.62012 D48 1.67777 -0.00003 0.00000 0.01150 0.01150 1.68927 Item Value Threshold Converged? Maximum Force 0.021174 0.000450 NO RMS Force 0.004569 0.000300 NO Maximum Displacement 0.123914 0.001800 NO RMS Displacement 0.029324 0.001200 NO Predicted change in Energy=-1.453947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324843 -0.425709 1.003129 2 1 0 1.373701 0.109565 1.931019 3 1 0 1.521576 -1.463847 1.040632 4 6 0 1.230037 0.243703 -0.199433 5 6 0 1.143695 -0.392290 -1.417227 6 1 0 1.146337 1.316492 -0.177971 7 1 0 1.055817 0.162034 -2.330918 8 1 0 1.305035 -1.433932 -1.501732 9 6 0 -0.816889 -1.334318 -1.263528 10 1 0 -0.897326 -1.853143 -2.198520 11 1 0 -0.918281 -0.283586 -1.288475 12 6 0 -0.752040 -2.016999 -0.069647 13 6 0 -0.623454 -1.403989 1.160808 14 1 0 -0.737246 -3.092628 -0.100111 15 1 0 -0.559921 -1.985079 2.060162 16 1 0 -0.738579 -0.360560 1.279645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072328 0.000000 3 H 1.057280 1.813914 0.000000 4 C 1.379585 2.139499 2.130371 0.000000 5 C 2.427355 3.393452 2.707785 1.376577 0.000000 6 H 2.112374 2.440534 3.058771 1.076263 2.110853 7 H 3.396128 4.274097 3.771971 2.140152 1.072301 8 H 2.700229 3.764423 2.551745 2.125104 1.057445 9 C 3.248125 4.133838 3.285475 2.795059 2.180580 10 H 4.150441 5.105182 4.061372 3.594271 2.628740 11 H 3.209868 3.971510 3.573605 2.465627 2.068850 12 C 2.827808 3.611609 2.589986 3.009360 2.837158 13 C 2.185808 2.621583 2.149227 2.828529 3.285212 14 H 3.547084 4.340003 3.009401 3.874425 3.544652 15 H 2.664825 2.853613 2.375658 3.643788 4.187066 16 H 2.082886 2.259874 2.526394 2.535400 3.288933 6 7 8 9 10 6 H 0.000000 7 H 2.444615 0.000000 8 H 3.056528 1.815700 0.000000 9 C 3.472677 2.624008 2.137575 0.000000 10 H 4.278523 2.809490 2.347689 1.072315 0.000000 11 H 2.838330 2.276472 2.512352 1.055908 1.814423 12 C 3.837673 3.623517 2.573401 1.376812 2.140107 13 C 3.510770 4.179059 3.287718 2.433039 3.400269 14 H 4.795236 4.334097 2.981061 2.109867 2.442390 15 H 4.338310 5.148037 4.058191 3.396533 4.274064 16 H 2.913770 4.065602 3.614491 2.724347 3.788223 11 12 13 14 15 11 H 0.000000 12 C 2.125535 0.000000 13 C 2.709468 1.380701 0.000000 14 H 3.055438 1.076162 2.110537 0.000000 15 H 3.773178 2.138695 1.072632 2.434109 0.000000 16 H 2.575550 2.136483 1.056466 3.060706 1.811129 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 0.988454 1.265035 0.269924 2 1 0 1.275377 2.202295 -0.164940 3 1 0 0.457488 1.305858 1.183297 4 6 0 1.479258 0.073300 -0.222145 5 6 0 1.129226 -1.158196 0.283682 6 1 0 2.111578 0.105476 -1.092479 7 1 0 1.519935 -2.064697 -0.135163 8 1 0 0.582224 -1.242836 1.184689 9 6 0 -0.974624 -1.263668 -0.279898 10 1 0 -1.273861 -2.211508 0.122490 11 1 0 -0.365061 -1.280138 -1.141933 12 6 0 -1.495679 -0.084466 0.203419 13 6 0 -1.130143 1.164301 -0.258426 14 1 0 -2.180739 -0.134047 1.031887 15 1 0 -1.555061 2.053075 0.165914 16 1 0 -0.550830 1.288688 -1.133094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6688374 3.6713956 2.2854287 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 229.0601225080 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= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000776 -0.004000 0.004110 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724311. 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) = -231.571980069 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0010 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 -0.005138894 -0.008238026 -0.004512652 2 1 0.001358776 0.000081912 0.000070608 3 1 0.025552433 -0.003095926 -0.000049646 4 6 0.019641216 0.001809141 0.000748984 5 6 -0.004452068 -0.009566554 0.005348840 6 1 -0.003132858 -0.000274905 0.000213233 7 1 0.000962644 0.000123734 -0.000128737 8 1 0.026201532 -0.003224764 -0.004533312 9 6 0.006004082 0.007828508 0.002238352 10 1 -0.001347393 -0.000192883 0.000053472 11 1 -0.031079360 0.003841964 -0.000473591 12 6 -0.015576433 -0.000276646 0.002967689 13 6 0.006024110 0.007730973 -0.005808676 14 1 0.003589842 0.000053539 -0.000365094 15 1 0.000573180 -0.000003699 0.000170259 16 1 -0.029180809 0.003403632 0.004060270 ------------------------------------------------------------------- Cartesian Forces: Max 0.031079360 RMS 0.009570272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017757267 RMS 0.004102234 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 --- -0.04946 0.00312 0.00731 0.01210 0.01349 Eigenvalues --- 0.01520 0.01666 0.01745 0.02329 0.02563 Eigenvalues --- 0.02715 0.02886 0.03032 0.03176 0.03338 Eigenvalues --- 0.04264 0.04768 0.05463 0.06921 0.07282 Eigenvalues --- 0.08371 0.08680 0.08731 0.10267 0.14979 Eigenvalues --- 0.15185 0.15250 0.17757 0.30137 0.31488 Eigenvalues --- 0.32151 0.35903 0.38677 0.38972 0.39121 Eigenvalues --- 0.40218 0.40280 0.40333 0.40376 0.44423 Eigenvalues --- 0.47728 0.54277 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 -0.23226 0.22837 -0.22212 0.22176 0.21621 A34 A30 A7 D22 D47 1 -0.21515 0.21059 -0.20627 -0.16408 -0.16172 RFO step: Lambda0=1.583767438D-06 Lambda=-3.60304457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03027952 RMS(Int)= 0.00077474 Iteration 2 RMS(Cart)= 0.00083356 RMS(Int)= 0.00020752 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 0.00016 0.00000 0.00045 0.00045 2.02685 R2 1.99797 -0.00037 0.00000 0.00045 0.00032 1.99828 R3 2.60704 -0.00283 0.00000 -0.00070 -0.00073 2.60631 R4 3.93608 0.01626 0.00000 0.10501 0.10497 4.04106 R5 4.06145 0.01346 0.00000 0.08629 0.08630 4.14775 R6 2.60135 -0.00052 0.00000 0.00087 0.00089 2.60225 R7 2.03384 -0.00003 0.00000 0.00000 0.00000 2.03384 R8 2.02635 0.00009 0.00000 0.00033 0.00033 2.02668 R9 1.99828 -0.00040 0.00000 0.00011 0.00001 1.99829 R10 3.90956 0.01776 0.00000 0.11338 0.11333 4.02289 R11 4.03943 0.01445 0.00000 0.09225 0.09232 4.13175 R12 2.02638 0.00015 0.00000 0.00036 0.00036 2.02674 R13 1.99538 -0.00054 0.00000 0.00021 0.00037 1.99575 R14 2.60180 -0.00079 0.00000 0.00068 0.00071 2.60251 R15 2.60915 -0.00218 0.00000 -0.00101 -0.00104 2.60811 R16 2.03365 0.00001 0.00000 -0.00002 -0.00002 2.03363 R17 2.02698 0.00018 0.00000 0.00036 0.00036 2.02734 R18 1.99643 -0.00004 0.00000 0.00034 0.00043 1.99686 A1 2.03864 -0.00054 0.00000 -0.00453 -0.00499 2.03365 A2 2.11203 -0.00035 0.00000 -0.00164 -0.00190 2.11013 A3 1.48534 -0.00079 0.00000 -0.00942 -0.00933 1.47601 A4 2.11782 0.00013 0.00000 -0.00253 -0.00309 2.11473 A5 1.78272 0.00603 0.00000 0.07298 0.07295 1.85567 A6 1.60327 -0.00105 0.00000 -0.01552 -0.01561 1.58766 A7 1.35812 -0.00588 0.00000 -0.07131 -0.07157 1.28655 A8 2.15468 -0.00120 0.00000 -0.00526 -0.00564 2.14904 A9 2.06193 0.00054 0.00000 0.00210 0.00214 2.06407 A10 2.06381 0.00046 0.00000 0.00137 0.00141 2.06522 A11 2.11777 -0.00030 0.00000 -0.00167 -0.00203 2.11574 A12 2.11324 0.00014 0.00000 -0.00202 -0.00282 2.11042 A13 1.55398 0.00043 0.00000 -0.00764 -0.00769 1.54629 A14 2.04163 -0.00055 0.00000 -0.00423 -0.00455 2.03708 A15 1.51495 -0.00168 0.00000 -0.01453 -0.01443 1.50052 A16 1.78114 0.00582 0.00000 0.07384 0.07373 1.85487 A17 1.36304 -0.00583 0.00000 -0.07231 -0.07255 1.29049 A18 1.52553 -0.00114 0.00000 -0.01217 -0.01211 1.51342 A19 1.71031 0.00742 0.00000 0.08222 0.08233 1.79264 A20 1.59757 -0.00230 0.00000 -0.01833 -0.01848 1.57909 A21 2.04167 -0.00049 0.00000 -0.00456 -0.00509 2.03657 A22 2.11731 -0.00015 0.00000 -0.00169 -0.00209 2.11522 A23 2.11580 0.00011 0.00000 -0.00078 -0.00133 2.11447 A24 1.42375 -0.00746 0.00000 -0.08382 -0.08357 1.34018 A25 2.16158 -0.00040 0.00000 -0.00533 -0.00569 2.15589 A26 2.06201 0.00007 0.00000 0.00146 0.00151 2.06353 A27 2.05750 0.00019 0.00000 0.00244 0.00249 2.05998 A28 1.60155 -0.00083 0.00000 -0.01203 -0.01219 1.58936 A29 1.54347 -0.00263 0.00000 -0.02019 -0.02018 1.52329 A30 1.71384 0.00719 0.00000 0.08023 0.08041 1.79425 A31 2.10855 -0.00045 0.00000 -0.00126 -0.00156 2.10699 A32 2.12775 0.00036 0.00000 -0.00268 -0.00355 2.12420 A33 2.03443 -0.00055 0.00000 -0.00412 -0.00427 2.03016 A34 1.41641 -0.00734 0.00000 -0.08146 -0.08134 1.33507 D1 1.66075 0.00195 0.00000 0.02371 0.02351 1.68426 D2 -1.66248 -0.00280 0.00000 -0.02972 -0.02972 -1.69220 D3 0.07906 -0.00008 0.00000 -0.00158 -0.00152 0.07754 D4 -3.12363 0.00082 0.00000 0.00297 0.00297 -3.12065 D5 -0.06346 -0.00193 0.00000 -0.02325 -0.02326 -0.08672 D6 0.20721 0.00580 0.00000 0.05894 0.05886 0.26606 D7 -3.01582 0.00304 0.00000 0.03272 0.03262 -2.98319 D8 -1.63303 -0.00072 0.00000 -0.01731 -0.01722 -1.65024 D9 1.42713 -0.00348 0.00000 -0.04354 -0.04345 1.38369 D10 -2.19108 0.00030 0.00000 0.00594 0.00571 -2.18537 D11 -0.15962 -0.00035 0.00000 0.00026 0.00010 -0.15952 D12 1.98081 0.00056 0.00000 0.00621 0.00597 1.98677 D13 1.98532 0.00069 0.00000 0.00492 0.00493 1.99025 D14 -2.18979 0.00020 0.00000 0.00343 0.00359 -2.18620 D15 -0.15441 -0.00044 0.00000 -0.00037 -0.00049 -0.15491 D16 3.12470 -0.00040 0.00000 -0.00088 -0.00087 3.12384 D17 -0.17709 -0.00583 0.00000 -0.06104 -0.06093 -0.23802 D18 1.62958 0.00129 0.00000 0.02073 0.02061 1.65019 D19 0.06462 0.00235 0.00000 0.02534 0.02535 0.08998 D20 3.04601 -0.00307 0.00000 -0.03482 -0.03471 3.01130 D21 -1.43050 0.00405 0.00000 0.04695 0.04682 -1.38367 D22 1.62886 0.00404 0.00000 0.03654 0.03655 1.66541 D23 -1.66621 -0.00114 0.00000 -0.02088 -0.02069 -1.68691 D24 -0.05076 -0.00018 0.00000 -0.00021 -0.00024 -0.05101 D25 -2.02096 -0.00016 0.00000 -0.00187 -0.00201 -2.02298 D26 2.14231 0.00009 0.00000 -0.00156 -0.00155 2.14077 D27 0.10179 0.00074 0.00000 0.00246 0.00259 0.10438 D28 2.13839 0.00031 0.00000 -0.00171 -0.00154 2.13685 D29 0.09834 0.00080 0.00000 0.00285 0.00296 0.10130 D30 -2.02806 0.00023 0.00000 -0.00278 -0.00259 -2.03065 D31 -0.04966 -0.00016 0.00000 0.00014 0.00005 -0.04961 D32 -1.64067 -0.00260 0.00000 -0.02749 -0.02733 -1.66800 D33 1.63815 0.00178 0.00000 0.02973 0.02983 1.66798 D34 1.58602 0.00195 0.00000 0.02507 0.02505 1.61108 D35 -1.48446 0.00427 0.00000 0.04931 0.04929 -1.43517 D36 3.12012 -0.00078 0.00000 -0.00032 -0.00031 3.11981 D37 0.04963 0.00154 0.00000 0.02392 0.02393 0.07356 D38 -0.16465 -0.00537 0.00000 -0.06025 -0.06028 -0.22493 D39 3.04805 -0.00305 0.00000 -0.03600 -0.03604 3.01201 D40 -1.56502 -0.00280 0.00000 -0.02914 -0.02917 -1.59418 D41 -3.12234 0.00077 0.00000 0.00157 0.00158 -3.12075 D42 0.19407 0.00527 0.00000 0.05804 0.05801 0.25208 D43 1.50564 -0.00512 0.00000 -0.05336 -0.05340 1.45224 D44 -0.05168 -0.00155 0.00000 -0.02265 -0.02264 -0.07433 D45 -3.01847 0.00294 0.00000 0.03382 0.03379 -2.98468 D46 0.07731 -0.00012 0.00000 -0.00207 -0.00192 0.07539 D47 -1.62012 -0.00386 0.00000 -0.03888 -0.03880 -1.65891 D48 1.68927 0.00045 0.00000 0.01506 0.01503 1.70430 Item Value Threshold Converged? Maximum Force 0.017757 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.121453 0.001800 NO RMS Displacement 0.030675 0.001200 NO Predicted change in Energy=-1.363009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320551 -0.452507 1.003307 2 1 0 1.366613 0.081919 1.932103 3 1 0 1.571472 -1.479219 1.036393 4 6 0 1.223048 0.220097 -0.196815 5 6 0 1.136835 -0.419548 -1.413238 6 1 0 1.112429 1.290409 -0.173642 7 1 0 1.045852 0.134076 -2.327254 8 1 0 1.354494 -1.450578 -1.501585 9 6 0 -0.814288 -1.308446 -1.263567 10 1 0 -0.888972 -1.827471 -2.199143 11 1 0 -0.982552 -0.266048 -1.284689 12 6 0 -0.739901 -1.994046 -0.071480 13 6 0 -0.617712 -1.376415 1.156700 14 1 0 -0.688956 -3.068481 -0.104497 15 1 0 -0.544387 -1.955787 2.056642 16 1 0 -0.797223 -0.342241 1.278598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072565 0.000000 3 H 1.057447 1.811468 0.000000 4 C 1.379201 2.138223 2.128351 0.000000 5 C 2.423743 3.390513 2.704165 1.377049 0.000000 6 H 2.113358 2.441152 3.057082 1.076262 2.112143 7 H 3.392960 4.271737 3.767376 2.139526 1.072475 8 H 2.696624 3.760174 2.547397 2.123878 1.057452 9 C 3.229378 4.111174 3.318257 2.761366 2.149284 10 H 4.126524 5.079432 4.079676 3.558439 2.589167 11 H 3.251765 3.998426 3.658175 2.506886 2.128823 12 C 2.788722 3.572307 2.614359 2.961639 2.793116 13 C 2.152673 2.581771 2.194896 2.787338 3.255551 14 H 3.479751 4.277631 2.989468 3.805132 3.473206 15 H 2.616746 2.796369 2.396848 3.596716 4.150495 16 H 2.138436 2.299819 2.638578 2.564091 3.315499 6 7 8 9 10 6 H 0.000000 7 H 2.445319 0.000000 8 H 3.055330 1.813317 0.000000 9 C 3.413828 2.583102 2.186428 0.000000 10 H 4.222492 2.758191 2.379448 1.072505 0.000000 11 H 2.836534 2.315482 2.629057 1.056103 1.811912 12 C 3.772162 3.578593 2.593655 1.377189 2.139373 13 C 3.446034 4.145716 3.310827 2.429187 3.396868 14 H 4.716958 4.266916 2.957220 2.111130 2.442878 15 H 4.272821 5.110277 4.064722 3.393477 4.271640 16 H 2.901951 4.077495 3.686151 2.719640 3.782725 11 12 13 14 15 11 H 0.000000 12 C 2.125261 0.000000 13 C 2.706733 1.380153 0.000000 14 H 3.054944 1.076149 2.111582 0.000000 15 H 3.769841 2.137427 1.072821 2.435059 0.000000 16 H 2.571107 2.134117 1.056693 3.058931 1.809091 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 0.980514 1.258146 0.269055 2 1 0 1.263748 2.193242 -0.173404 3 1 0 0.513805 1.306348 1.216711 4 6 0 1.455159 0.064436 -0.232904 5 6 0 1.102904 -1.162460 0.283727 6 1 0 2.051185 0.089306 -1.128714 7 1 0 1.478014 -2.072994 -0.141033 8 1 0 0.620186 -1.238823 1.221467 9 6 0 -0.968930 -1.257193 -0.280146 10 1 0 -1.263516 -2.202193 0.132724 11 1 0 -0.430297 -1.283514 -1.188186 12 6 0 -1.468713 -0.074378 0.217665 13 6 0 -1.104208 1.168140 -0.259941 14 1 0 -2.111949 -0.116143 1.079407 15 1 0 -1.507820 2.062252 0.174347 16 1 0 -0.593710 1.282375 -1.178060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6483080 3.7670166 2.3324804 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 229.9109822395 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000688 -0.004396 0.003177 Ang= 0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724434. 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) = -231.585418830 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0010 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 -0.007759878 -0.008528473 -0.003008574 2 1 0.001684343 0.000193912 0.000053634 3 1 0.022938329 -0.003260653 -0.000049939 4 6 0.019266122 0.003172532 -0.000084671 5 6 -0.007275699 -0.009336341 0.004674060 6 1 -0.003317160 -0.000398233 0.000238794 7 1 0.001403084 0.000246565 -0.000190584 8 1 0.023484031 -0.003382041 -0.004164088 9 6 0.009091602 0.008100116 0.001614021 10 1 -0.001706860 -0.000312022 0.000065766 11 1 -0.027629312 0.003840496 -0.000272355 12 6 -0.016610660 -0.002026792 0.002431862 13 6 0.008923529 0.008187849 -0.004796033 14 1 0.003771163 0.000213278 -0.000379190 15 1 -0.000161142 -0.000059676 0.000224530 16 1 -0.026101490 0.003349482 0.003642768 ------------------------------------------------------------------- Cartesian Forces: Max 0.027629312 RMS 0.009044354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014750925 RMS 0.003641690 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04936 0.00621 0.00730 0.01220 0.01345 Eigenvalues --- 0.01512 0.01665 0.01744 0.02323 0.02585 Eigenvalues --- 0.02705 0.02929 0.03046 0.03187 0.03338 Eigenvalues --- 0.04201 0.04707 0.05374 0.06858 0.07217 Eigenvalues --- 0.08296 0.08548 0.08619 0.10140 0.14937 Eigenvalues --- 0.15144 0.15172 0.17649 0.29541 0.31409 Eigenvalues --- 0.31724 0.35814 0.38673 0.39079 0.39176 Eigenvalues --- 0.40217 0.40280 0.40331 0.40377 0.44378 Eigenvalues --- 0.47714 0.54302 Eigenvectors required to have negative eigenvalues: A16 A24 A17 A19 A5 1 -0.22952 0.22505 0.22013 -0.21979 0.21555 A34 A30 A7 D22 D47 1 -0.21423 0.21040 -0.20668 -0.16673 -0.16541 RFO step: Lambda0=3.394384383D-06 Lambda=-3.09771766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03057476 RMS(Int)= 0.00085275 Iteration 2 RMS(Cart)= 0.00085242 RMS(Int)= 0.00025853 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00025853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02685 0.00022 0.00000 0.00073 0.00073 2.02758 R2 1.99828 0.00066 0.00000 0.00318 0.00304 2.00133 R3 2.60631 -0.00140 0.00000 0.00072 0.00070 2.60702 R4 4.04106 0.01359 0.00000 0.10363 0.10359 4.14465 R5 4.14775 0.01127 0.00000 0.08468 0.08471 4.23246 R6 2.60225 -0.00002 0.00000 0.00222 0.00226 2.60450 R7 2.03384 -0.00005 0.00000 -0.00023 -0.00023 2.03361 R8 2.02668 0.00017 0.00000 0.00062 0.00062 2.02731 R9 1.99829 0.00067 0.00000 0.00295 0.00285 2.00114 R10 4.02289 0.01475 0.00000 0.11027 0.11019 4.13308 R11 4.13175 0.01207 0.00000 0.08979 0.08987 4.22162 R12 2.02674 0.00021 0.00000 0.00063 0.00063 2.02738 R13 1.99575 0.00057 0.00000 0.00322 0.00337 1.99912 R14 2.60251 -0.00013 0.00000 0.00200 0.00202 2.60453 R15 2.60811 -0.00097 0.00000 0.00027 0.00024 2.60835 R16 2.03363 -0.00002 0.00000 -0.00025 -0.00025 2.03338 R17 2.02734 0.00021 0.00000 0.00058 0.00058 2.02792 R18 1.99686 0.00083 0.00000 0.00319 0.00328 2.00014 A1 2.03365 -0.00057 0.00000 -0.00590 -0.00650 2.02715 A2 2.11013 -0.00043 0.00000 -0.00260 -0.00293 2.10720 A3 1.47601 -0.00063 0.00000 -0.00623 -0.00615 1.46986 A4 2.11473 -0.00001 0.00000 -0.00430 -0.00504 2.10969 A5 1.85567 0.00580 0.00000 0.07381 0.07379 1.92946 A6 1.58766 -0.00095 0.00000 -0.01319 -0.01326 1.57440 A7 1.28655 -0.00574 0.00000 -0.07268 -0.07294 1.21361 A8 2.14904 -0.00117 0.00000 -0.00756 -0.00802 2.14102 A9 2.06407 0.00048 0.00000 0.00263 0.00262 2.06669 A10 2.06522 0.00043 0.00000 0.00191 0.00190 2.06711 A11 2.11574 -0.00039 0.00000 -0.00287 -0.00331 2.11243 A12 2.11042 -0.00003 0.00000 -0.00385 -0.00483 2.10559 A13 1.54629 0.00019 0.00000 -0.00626 -0.00632 1.53996 A14 2.03708 -0.00055 0.00000 -0.00569 -0.00621 2.03088 A15 1.50052 -0.00129 0.00000 -0.01082 -0.01073 1.48979 A16 1.85487 0.00563 0.00000 0.07570 0.07561 1.93048 A17 1.29049 -0.00569 0.00000 -0.07477 -0.07501 1.21548 A18 1.51342 -0.00097 0.00000 -0.01000 -0.00996 1.50346 A19 1.79264 0.00700 0.00000 0.08440 0.08453 1.87717 A20 1.57909 -0.00182 0.00000 -0.01456 -0.01470 1.56438 A21 2.03657 -0.00054 0.00000 -0.00593 -0.00663 2.02994 A22 2.11522 -0.00031 0.00000 -0.00260 -0.00308 2.11215 A23 2.11447 0.00003 0.00000 -0.00307 -0.00392 2.11055 A24 1.34018 -0.00698 0.00000 -0.08523 -0.08504 1.25514 A25 2.15589 -0.00069 0.00000 -0.00843 -0.00891 2.14698 A26 2.06353 0.00019 0.00000 0.00241 0.00244 2.06596 A27 2.05998 0.00031 0.00000 0.00347 0.00348 2.06346 A28 1.58936 -0.00078 0.00000 -0.01042 -0.01056 1.57880 A29 1.52329 -0.00214 0.00000 -0.01620 -0.01619 1.50710 A30 1.79425 0.00686 0.00000 0.08184 0.08205 1.87630 A31 2.10699 -0.00046 0.00000 -0.00183 -0.00220 2.10479 A32 2.12420 0.00008 0.00000 -0.00528 -0.00631 2.11789 A33 2.03016 -0.00051 0.00000 -0.00517 -0.00551 2.02465 A34 1.33507 -0.00691 0.00000 -0.08228 -0.08221 1.25286 D1 1.68426 0.00198 0.00000 0.02640 0.02617 1.71043 D2 -1.69220 -0.00280 0.00000 -0.03387 -0.03383 -1.72602 D3 0.07754 -0.00006 0.00000 -0.00217 -0.00211 0.07544 D4 -3.12065 0.00062 0.00000 0.00307 0.00308 -3.11757 D5 -0.08672 -0.00214 0.00000 -0.03023 -0.03022 -0.11695 D6 0.26606 0.00562 0.00000 0.06642 0.06631 0.33237 D7 -2.98319 0.00286 0.00000 0.03313 0.03301 -2.95018 D8 -1.65024 -0.00067 0.00000 -0.01200 -0.01188 -1.66212 D9 1.38369 -0.00343 0.00000 -0.04529 -0.04518 1.33851 D10 -2.18537 0.00032 0.00000 0.00683 0.00651 -2.17886 D11 -0.15952 -0.00024 0.00000 0.00170 0.00157 -0.15795 D12 1.98677 0.00063 0.00000 0.00789 0.00773 1.99450 D13 1.99025 0.00071 0.00000 0.00649 0.00658 1.99683 D14 -2.18620 0.00030 0.00000 0.00523 0.00526 -2.18094 D15 -0.15491 -0.00031 0.00000 0.00108 0.00096 -0.15394 D16 3.12384 -0.00031 0.00000 -0.00141 -0.00140 3.12244 D17 -0.23802 -0.00569 0.00000 -0.06975 -0.06960 -0.30762 D18 1.65019 0.00105 0.00000 0.01487 0.01473 1.66492 D19 0.08998 0.00245 0.00000 0.03187 0.03186 0.12184 D20 3.01130 -0.00293 0.00000 -0.03648 -0.03634 2.97497 D21 -1.38367 0.00382 0.00000 0.04814 0.04800 -1.33568 D22 1.66541 0.00372 0.00000 0.04034 0.04031 1.70573 D23 -1.68691 -0.00141 0.00000 -0.02471 -0.02448 -1.71139 D24 -0.05101 -0.00015 0.00000 0.00044 0.00039 -0.05061 D25 -2.02298 -0.00031 0.00000 -0.00440 -0.00460 -2.02757 D26 2.14077 0.00001 0.00000 -0.00291 -0.00278 2.13799 D27 0.10438 0.00058 0.00000 0.00105 0.00118 0.10556 D28 2.13685 0.00020 0.00000 -0.00277 -0.00252 2.13433 D29 0.10130 0.00063 0.00000 0.00144 0.00156 0.10286 D30 -2.03065 0.00003 0.00000 -0.00422 -0.00417 -2.03482 D31 -0.04961 -0.00014 0.00000 0.00066 0.00055 -0.04905 D32 -1.66800 -0.00249 0.00000 -0.02978 -0.02959 -1.69759 D33 1.66798 0.00217 0.00000 0.03644 0.03645 1.70443 D34 1.61108 0.00169 0.00000 0.02004 0.01999 1.63107 D35 -1.43517 0.00413 0.00000 0.05195 0.05189 -1.38328 D36 3.11981 -0.00054 0.00000 -0.00039 -0.00040 3.11940 D37 0.07356 0.00190 0.00000 0.03151 0.03149 0.10505 D38 -0.22493 -0.00544 0.00000 -0.06997 -0.06996 -0.29490 D39 3.01201 -0.00300 0.00000 -0.03807 -0.03807 2.97394 D40 -1.59418 -0.00238 0.00000 -0.02303 -0.02302 -1.61720 D41 -3.12075 0.00058 0.00000 0.00199 0.00202 -3.11873 D42 0.25208 0.00531 0.00000 0.06671 0.06664 0.31872 D43 1.45224 -0.00482 0.00000 -0.05492 -0.05493 1.39732 D44 -0.07433 -0.00186 0.00000 -0.02990 -0.02989 -0.10421 D45 -2.98468 0.00287 0.00000 0.03481 0.03473 -2.94995 D46 0.07539 -0.00008 0.00000 -0.00245 -0.00229 0.07309 D47 -1.65891 -0.00370 0.00000 -0.04228 -0.04212 -1.70103 D48 1.70430 0.00083 0.00000 0.01932 0.01927 1.72356 Item Value Threshold Converged? Maximum Force 0.014751 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.120466 0.001800 NO RMS Displacement 0.030966 0.001200 NO Predicted change in Energy=-1.240898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314327 -0.480455 1.003054 2 1 0 1.359975 0.053124 1.932803 3 1 0 1.621294 -1.493667 1.030876 4 6 0 1.217003 0.197185 -0.194675 5 6 0 1.127963 -0.447905 -1.409371 6 1 0 1.077821 1.263992 -0.169581 7 1 0 1.035729 0.105274 -2.323919 8 1 0 1.404944 -1.465842 -1.501456 9 6 0 -0.808582 -1.281241 -1.262860 10 1 0 -0.879915 -1.799735 -2.199376 11 1 0 -1.046299 -0.250525 -1.278316 12 6 0 -0.729005 -1.972040 -0.072879 13 6 0 -0.610368 -1.347907 1.152502 14 1 0 -0.640823 -3.043836 -0.108773 15 1 0 -0.530375 -1.924808 2.053829 16 1 0 -0.856385 -0.325899 1.275975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072950 0.000000 3 H 1.059057 1.809509 0.000000 4 C 1.379574 2.137137 2.127065 0.000000 5 C 2.419832 3.387475 2.700333 1.378243 0.000000 6 H 2.115208 2.442505 3.056328 1.076141 2.114281 7 H 3.389608 4.269371 3.762199 2.138922 1.072805 8 H 2.692912 3.755451 2.541709 2.123360 1.058959 9 C 3.206613 4.086004 3.348230 2.725758 2.113320 10 H 4.100093 5.052237 4.096859 3.521872 2.546199 11 H 3.290908 4.024133 3.740832 2.548972 2.187133 12 C 2.749120 3.533820 2.640269 2.916730 2.749096 13 C 2.116426 2.540474 2.239722 2.746175 3.224127 14 H 3.410234 4.214544 2.969680 3.736725 3.399856 15 H 2.567725 2.738665 2.421157 3.551332 4.114011 16 H 2.193254 2.342506 2.750027 2.595259 3.341198 6 7 8 9 10 6 H 0.000000 7 H 2.446543 0.000000 8 H 3.054979 1.811400 0.000000 9 C 3.351416 2.539636 2.233988 0.000000 10 H 4.164040 2.704490 2.412292 1.072841 0.000000 11 H 2.834598 2.356846 2.745065 1.057887 1.809997 12 C 3.707543 3.535067 2.617404 1.378256 2.138797 13 C 3.379335 4.111797 3.334499 2.424398 3.392918 14 H 4.638407 4.199356 2.935097 2.113481 2.444499 15 H 4.206934 5.073322 4.073839 3.389986 4.269377 16 H 2.891114 4.089651 3.758617 2.713051 3.775025 11 12 13 14 15 11 H 0.000000 12 C 2.125410 0.000000 13 C 2.702436 1.380280 0.000000 14 H 3.055295 1.076016 2.113744 0.000000 15 H 3.764651 2.136486 1.073128 2.437472 0.000000 16 H 2.562450 2.131996 1.058428 3.057968 1.807719 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 0.969797 1.251623 0.267424 2 1 0 1.249616 2.185270 -0.181159 3 1 0 0.572368 1.305342 1.247611 4 6 0 1.431888 0.056867 -0.244683 5 6 0 1.076004 -1.165830 0.282491 6 1 0 1.987798 0.075497 -1.165930 7 1 0 1.437278 -2.079843 -0.147594 8 1 0 0.663827 -1.234709 1.255507 9 6 0 -0.959564 -1.250623 -0.279109 10 1 0 -1.249227 -2.193810 0.142177 11 1 0 -0.498703 -1.283935 -1.230751 12 6 0 -1.442889 -0.065725 0.232753 13 6 0 -1.078170 1.170800 -0.260361 14 1 0 -2.040419 -0.100993 1.126915 15 1 0 -1.462485 2.070057 0.181502 16 1 0 -0.642446 1.274455 -1.219356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6310255 3.8681812 2.3820965 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 230.8100872339 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000598 -0.004893 0.002744 Ang= 0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724476. 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) = -231.597537385 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0010 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 -0.008996783 -0.007925560 -0.001864978 2 1 0.001929459 0.000334036 0.000013313 3 1 0.019345522 -0.002860107 -0.000024042 4 6 0.018723753 0.004272649 -0.000565355 5 6 -0.008905674 -0.008487210 0.003896318 6 1 -0.003333126 -0.000504546 0.000256188 7 1 0.001789570 0.000397031 -0.000224311 8 1 0.019819843 -0.002940917 -0.003650319 9 6 0.010765322 0.007791878 0.000967360 10 1 -0.002001901 -0.000467647 0.000098088 11 1 -0.023251499 0.003139610 -0.000169033 12 6 -0.017137739 -0.003501480 0.002103056 13 6 0.010248348 0.007852349 -0.003818280 14 1 0.003788854 0.000368157 -0.000370884 15 1 -0.000777656 -0.000178298 0.000250991 16 1 -0.022006292 0.002710054 0.003101888 ------------------------------------------------------------------- Cartesian Forces: Max 0.023251499 RMS 0.008214999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011823161 RMS 0.003073420 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04923 0.00726 0.00969 0.01259 0.01339 Eigenvalues --- 0.01502 0.01664 0.01744 0.02313 0.02597 Eigenvalues --- 0.02692 0.02954 0.03080 0.03252 0.03371 Eigenvalues --- 0.04119 0.04623 0.05258 0.06787 0.07169 Eigenvalues --- 0.08191 0.08382 0.08470 0.09972 0.14867 Eigenvalues --- 0.15055 0.15090 0.17509 0.28787 0.31092 Eigenvalues --- 0.31402 0.35699 0.38664 0.39094 0.39309 Eigenvalues --- 0.40216 0.40279 0.40328 0.40378 0.44323 Eigenvalues --- 0.47696 0.54346 Eigenvectors required to have negative eigenvalues: A16 A24 A17 A19 A5 1 -0.22757 0.22267 0.21921 -0.21824 0.21434 A34 A30 A7 D22 D47 1 -0.21282 0.20967 -0.20654 -0.16955 -0.16874 RFO step: Lambda0=1.962212644D-06 Lambda=-2.40054597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02965931 RMS(Int)= 0.00095162 Iteration 2 RMS(Cart)= 0.00085101 RMS(Int)= 0.00035310 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00035310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00026 0.00000 0.00107 0.00107 2.02865 R2 2.00133 0.00140 0.00000 0.00588 0.00575 2.00707 R3 2.60702 -0.00034 0.00000 0.00258 0.00258 2.60959 R4 4.14465 0.01102 0.00000 0.10643 0.10636 4.25101 R5 4.23246 0.00914 0.00000 0.08642 0.08648 4.31894 R6 2.60450 0.00051 0.00000 0.00359 0.00363 2.60813 R7 2.03361 -0.00006 0.00000 -0.00048 -0.00048 2.03313 R8 2.02731 0.00024 0.00000 0.00101 0.00101 2.02832 R9 2.00114 0.00144 0.00000 0.00595 0.00584 2.00699 R10 4.13308 0.01182 0.00000 0.11071 0.11061 4.24369 R11 4.22162 0.00972 0.00000 0.09023 0.09033 4.31196 R12 2.02738 0.00027 0.00000 0.00099 0.00099 2.02836 R13 1.99912 0.00136 0.00000 0.00633 0.00647 2.00559 R14 2.60453 0.00052 0.00000 0.00333 0.00333 2.60786 R15 2.60835 -0.00003 0.00000 0.00202 0.00199 2.61034 R16 2.03338 -0.00004 0.00000 -0.00050 -0.00050 2.03288 R17 2.02792 0.00025 0.00000 0.00089 0.00089 2.02881 R18 2.00014 0.00146 0.00000 0.00600 0.00610 2.00624 A1 2.02715 -0.00057 0.00000 -0.00780 -0.00862 2.01853 A2 2.10720 -0.00053 0.00000 -0.00434 -0.00479 2.10241 A3 1.46986 -0.00031 0.00000 -0.00087 -0.00083 1.46903 A4 2.10969 -0.00010 0.00000 -0.00671 -0.00772 2.10197 A5 1.92946 0.00485 0.00000 0.07257 0.07254 2.00200 A6 1.57440 -0.00061 0.00000 -0.00846 -0.00845 1.56594 A7 1.21361 -0.00488 0.00000 -0.07206 -0.07233 1.14127 A8 2.14102 -0.00118 0.00000 -0.01049 -0.01113 2.12989 A9 2.06669 0.00043 0.00000 0.00284 0.00272 2.06941 A10 2.06711 0.00042 0.00000 0.00229 0.00217 2.06928 A11 2.11243 -0.00051 0.00000 -0.00468 -0.00525 2.10717 A12 2.10559 -0.00017 0.00000 -0.00668 -0.00795 2.09764 A13 1.53996 0.00026 0.00000 -0.00170 -0.00172 1.53824 A14 2.03088 -0.00054 0.00000 -0.00761 -0.00841 2.02247 A15 1.48979 -0.00076 0.00000 -0.00463 -0.00457 1.48521 A16 1.93048 0.00476 0.00000 0.07419 0.07414 2.00463 A17 1.21548 -0.00486 0.00000 -0.07400 -0.07424 1.14124 A18 1.50346 -0.00063 0.00000 -0.00543 -0.00543 1.49803 A19 1.87717 0.00592 0.00000 0.08382 0.08400 1.96117 A20 1.56438 -0.00119 0.00000 -0.00780 -0.00789 1.55650 A21 2.02994 -0.00054 0.00000 -0.00766 -0.00862 2.02132 A22 2.11215 -0.00045 0.00000 -0.00402 -0.00464 2.10750 A23 2.11055 -0.00009 0.00000 -0.00682 -0.00809 2.10246 A24 1.25514 -0.00585 0.00000 -0.08380 -0.08369 1.17145 A25 2.14698 -0.00094 0.00000 -0.01217 -0.01286 2.13413 A26 2.06596 0.00028 0.00000 0.00324 0.00315 2.06911 A27 2.06346 0.00038 0.00000 0.00415 0.00405 2.06751 A28 1.57880 -0.00053 0.00000 -0.00655 -0.00664 1.57216 A29 1.50710 -0.00150 0.00000 -0.01044 -0.01046 1.49665 A30 1.87630 0.00582 0.00000 0.08206 0.08230 1.95861 A31 2.10479 -0.00052 0.00000 -0.00324 -0.00374 2.10105 A32 2.11789 -0.00010 0.00000 -0.00842 -0.00974 2.10815 A33 2.02465 -0.00049 0.00000 -0.00690 -0.00753 2.01712 A34 1.25286 -0.00578 0.00000 -0.08157 -0.08155 1.17131 D1 1.71043 0.00186 0.00000 0.03015 0.02984 1.74027 D2 -1.72602 -0.00263 0.00000 -0.03971 -0.03962 -1.76564 D3 0.07544 -0.00005 0.00000 -0.00309 -0.00302 0.07242 D4 -3.11757 0.00049 0.00000 0.00379 0.00380 -3.11378 D5 -0.11695 -0.00229 0.00000 -0.04084 -0.04081 -0.15776 D6 0.33237 0.00519 0.00000 0.07745 0.07727 0.40964 D7 -2.95018 0.00240 0.00000 0.03283 0.03266 -2.91752 D8 -1.66212 -0.00019 0.00000 -0.00200 -0.00186 -1.66398 D9 1.33851 -0.00298 0.00000 -0.04662 -0.04647 1.29203 D10 -2.17886 0.00025 0.00000 0.00742 0.00698 -2.17188 D11 -0.15795 -0.00014 0.00000 0.00374 0.00362 -0.15434 D12 1.99450 0.00070 0.00000 0.01076 0.01075 2.00525 D13 1.99683 0.00074 0.00000 0.00924 0.00947 2.00631 D14 -2.18094 0.00030 0.00000 0.00675 0.00661 -2.17433 D15 -0.15394 -0.00020 0.00000 0.00303 0.00291 -0.15103 D16 3.12244 -0.00025 0.00000 -0.00256 -0.00257 3.11987 D17 -0.30762 -0.00531 0.00000 -0.08177 -0.08154 -0.38916 D18 1.66492 0.00044 0.00000 0.00344 0.00329 1.66821 D19 0.12184 0.00254 0.00000 0.04203 0.04200 0.16384 D20 2.97497 -0.00253 0.00000 -0.03718 -0.03698 2.93799 D21 -1.33568 0.00322 0.00000 0.04803 0.04786 -1.28782 D22 1.70573 0.00333 0.00000 0.04541 0.04529 1.75102 D23 -1.71139 -0.00151 0.00000 -0.02979 -0.02950 -1.74089 D24 -0.05061 -0.00012 0.00000 0.00090 0.00084 -0.04977 D25 -2.02757 -0.00045 0.00000 -0.00685 -0.00713 -2.03471 D26 2.13799 0.00002 0.00000 -0.00273 -0.00244 2.13555 D27 0.10556 0.00043 0.00000 0.00004 0.00019 0.10575 D28 2.13433 0.00019 0.00000 -0.00248 -0.00210 2.13223 D29 0.10286 0.00048 0.00000 0.00046 0.00061 0.10348 D30 -2.03482 -0.00013 0.00000 -0.00561 -0.00577 -2.04060 D31 -0.04905 -0.00013 0.00000 0.00095 0.00083 -0.04822 D32 -1.69759 -0.00228 0.00000 -0.03360 -0.03337 -1.73096 D33 1.70443 0.00231 0.00000 0.04427 0.04415 1.74858 D34 1.63107 0.00104 0.00000 0.00963 0.00955 1.64062 D35 -1.38328 0.00360 0.00000 0.05395 0.05386 -1.32942 D36 3.11940 -0.00039 0.00000 -0.00120 -0.00123 3.11817 D37 0.10505 0.00218 0.00000 0.04313 0.04307 0.14813 D38 -0.29490 -0.00521 0.00000 -0.08330 -0.08322 -0.37812 D39 2.97394 -0.00264 0.00000 -0.03898 -0.03891 2.93503 D40 -1.61720 -0.00156 0.00000 -0.01244 -0.01241 -1.62962 D41 -3.11873 0.00048 0.00000 0.00346 0.00350 -3.11524 D42 0.31872 0.00503 0.00000 0.07934 0.07919 0.39791 D43 1.39732 -0.00413 0.00000 -0.05677 -0.05674 1.34058 D44 -0.10421 -0.00209 0.00000 -0.04087 -0.04083 -0.14505 D45 -2.94995 0.00246 0.00000 0.03501 0.03487 -2.91508 D46 0.07309 -0.00004 0.00000 -0.00310 -0.00293 0.07016 D47 -1.70103 -0.00333 0.00000 -0.04748 -0.04724 -1.74827 D48 1.72356 0.00104 0.00000 0.02448 0.02436 1.74793 Item Value Threshold Converged? Maximum Force 0.011823 0.000450 NO RMS Force 0.003073 0.000300 NO Maximum Displacement 0.121563 0.001800 NO RMS Displacement 0.030005 0.001200 NO Predicted change in Energy=-1.057126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307499 -0.508109 1.002032 2 1 0 1.356580 0.024763 1.932661 3 1 0 1.671608 -1.505612 1.023592 4 6 0 1.216026 0.177469 -0.193209 5 6 0 1.118594 -0.474726 -1.405643 6 1 0 1.046986 1.239631 -0.165454 7 1 0 1.028562 0.079049 -2.320679 8 1 0 1.456993 -1.476834 -1.501662 9 6 0 -0.801266 -1.255313 -1.261329 10 1 0 -0.872986 -1.773325 -2.198680 11 1 0 -1.110628 -0.240123 -1.269494 12 6 0 -0.723395 -1.953442 -0.073473 13 6 0 -0.602908 -1.319776 1.148014 14 1 0 -0.596572 -3.021002 -0.111891 15 1 0 -0.520451 -1.893646 2.051611 16 1 0 -0.917336 -0.313289 1.271437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.062098 1.807677 0.000000 4 C 1.380937 2.135977 2.126246 0.000000 5 C 2.415306 3.383845 2.696245 1.380163 0.000000 6 H 2.117897 2.444144 3.056198 1.075887 2.117125 7 H 3.385701 4.266315 3.756170 2.137980 1.073342 8 H 2.688728 3.749594 2.534521 2.122930 1.062052 9 C 3.182453 4.061584 3.376185 2.695035 2.077499 10 H 4.074291 5.027133 4.114568 3.491631 2.506323 11 H 3.328511 4.051059 3.821066 2.597324 2.245663 12 C 2.714816 3.502023 2.672105 2.883830 2.711863 13 C 2.080810 2.502609 2.285485 2.710931 3.193563 14 H 3.343792 4.155922 2.954720 3.677274 3.331532 15 H 2.522445 2.686576 2.452044 3.513416 4.080736 16 H 2.249539 2.392110 2.861065 2.633869 3.367170 6 7 8 9 10 6 H 0.000000 7 H 2.447915 0.000000 8 H 3.054953 1.809728 0.000000 9 C 3.292677 2.500203 2.281790 0.000000 10 H 4.110743 2.657453 2.450009 1.073363 0.000000 11 H 2.839696 2.404785 2.859376 1.061311 1.808472 12 C 3.652181 3.500044 2.649711 1.380018 2.138066 13 C 3.316311 4.080470 3.359857 2.418353 3.388069 14 H 4.566963 4.138855 2.921138 2.116782 2.446997 15 H 4.146042 5.040624 4.087758 3.385542 4.266583 16 H 2.887002 4.104114 3.831625 2.704770 3.765021 11 12 13 14 15 11 H 0.000000 12 C 2.125060 0.000000 13 C 2.695882 1.381332 0.000000 14 H 3.055747 1.075753 2.116972 0.000000 15 H 3.756619 2.135590 1.073598 2.440793 0.000000 16 H 2.549323 2.129905 1.061656 3.057482 1.806576 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 0.960273 1.243740 0.265003 2 1 0 1.239819 2.176239 -0.187471 3 1 0 0.636691 1.301465 1.274960 4 6 0 1.414315 0.048531 -0.256830 5 6 0 1.049386 -1.169880 0.279034 6 1 0 1.926463 0.061706 -1.202908 7 1 0 1.398871 -2.086991 -0.155514 8 1 0 0.713373 -1.231877 1.284621 9 6 0 -0.951302 -1.242478 -0.275927 10 1 0 -1.239004 -2.184107 0.151474 11 1 0 -0.575038 -1.280750 -1.267563 12 6 0 -1.423040 -0.056168 0.248079 13 6 0 -1.052077 1.173720 -0.259700 14 1 0 -1.970757 -0.084643 1.173520 15 1 0 -1.418748 2.078541 0.186915 16 1 0 -0.696996 1.265628 -1.255986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196670 3.9564811 2.4271568 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 231.5767402567 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000494 -0.005397 0.003121 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.607767041 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0011 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 -0.008497416 -0.006250736 -0.000915964 2 1 0.001963509 0.000456760 -0.000022952 3 1 0.014516262 -0.002138181 0.000042513 4 6 0.016774215 0.004610067 -0.000681038 5 6 -0.008655611 -0.006818404 0.002878938 6 1 -0.003057649 -0.000532263 0.000258865 7 1 0.001935032 0.000519353 -0.000218360 8 1 0.014855073 -0.002083073 -0.002993418 9 6 0.010249612 0.006677096 0.000274103 10 1 -0.002061353 -0.000609687 0.000131925 11 1 -0.017519127 0.001992500 -0.000252643 12 6 -0.015924000 -0.004228698 0.001819049 13 6 0.009642700 0.006500094 -0.002660124 14 1 0.003515886 0.000458079 -0.000328695 15 1 -0.001166183 -0.000320041 0.000252402 16 1 -0.016570951 0.001767135 0.002415398 ------------------------------------------------------------------- Cartesian Forces: Max 0.017519127 RMS 0.006757925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008719856 RMS 0.002341785 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04907 0.00723 0.01148 0.01323 0.01430 Eigenvalues --- 0.01490 0.01663 0.01752 0.02297 0.02592 Eigenvalues --- 0.02675 0.02944 0.03083 0.03280 0.03533 Eigenvalues --- 0.04015 0.04515 0.05115 0.06686 0.07161 Eigenvalues --- 0.08021 0.08217 0.08281 0.09756 0.14742 Eigenvalues --- 0.14921 0.14976 0.17319 0.27925 0.30454 Eigenvalues --- 0.31289 0.35558 0.38654 0.39093 0.39411 Eigenvalues --- 0.40214 0.40278 0.40325 0.40380 0.44267 Eigenvalues --- 0.47673 0.54427 Eigenvectors required to have negative eigenvalues: A16 A24 A17 A19 A5 1 0.22625 -0.22107 -0.21888 0.21740 -0.21274 A34 A30 A7 D22 D47 1 0.21114 -0.20869 0.20609 0.17215 0.17152 RFO step: Lambda0=3.458019612D-07 Lambda=-1.56208742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.02808187 RMS(Int)= 0.00109731 Iteration 2 RMS(Cart)= 0.00086273 RMS(Int)= 0.00050925 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00050925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00030 0.00000 0.00149 0.00149 2.03014 R2 2.00707 0.00175 0.00000 0.00838 0.00822 2.01529 R3 2.60959 0.00044 0.00000 0.00475 0.00475 2.61434 R4 4.25101 0.00822 0.00000 0.11161 0.11150 4.36251 R5 4.31894 0.00679 0.00000 0.08928 0.08940 4.40834 R6 2.60813 0.00109 0.00000 0.00545 0.00548 2.61360 R7 2.03313 -0.00004 0.00000 -0.00060 -0.00060 2.03253 R8 2.02832 0.00029 0.00000 0.00151 0.00151 2.02984 R9 2.00699 0.00173 0.00000 0.00858 0.00845 2.01544 R10 4.24369 0.00872 0.00000 0.11395 0.11381 4.35749 R11 4.31196 0.00716 0.00000 0.09200 0.09213 4.40409 R12 2.02836 0.00032 0.00000 0.00146 0.00146 2.02982 R13 2.00559 0.00163 0.00000 0.00906 0.00922 2.01481 R14 2.60786 0.00119 0.00000 0.00532 0.00532 2.61318 R15 2.61034 0.00073 0.00000 0.00426 0.00424 2.61458 R16 2.03288 -0.00003 0.00000 -0.00061 -0.00061 2.03227 R17 2.02881 0.00029 0.00000 0.00132 0.00132 2.03013 R18 2.00624 0.00172 0.00000 0.00853 0.00866 2.01490 A1 2.01853 -0.00050 0.00000 -0.01025 -0.01142 2.00710 A2 2.10241 -0.00057 0.00000 -0.00695 -0.00765 2.09476 A3 1.46903 0.00006 0.00000 0.00678 0.00678 1.47581 A4 2.10197 -0.00018 0.00000 -0.01069 -0.01211 2.08986 A5 2.00200 0.00333 0.00000 0.06890 0.06888 2.07087 A6 1.56594 -0.00012 0.00000 -0.00068 -0.00051 1.56544 A7 1.14127 -0.00342 0.00000 -0.06931 -0.06960 1.07168 A8 2.12989 -0.00107 0.00000 -0.01329 -0.01425 2.11564 A9 2.06941 0.00031 0.00000 0.00199 0.00165 2.07105 A10 2.06928 0.00034 0.00000 0.00164 0.00130 2.07057 A11 2.10717 -0.00057 0.00000 -0.00776 -0.00859 2.09858 A12 2.09764 -0.00026 0.00000 -0.01036 -0.01205 2.08559 A13 1.53824 0.00049 0.00000 0.00643 0.00651 1.54475 A14 2.02247 -0.00048 0.00000 -0.01042 -0.01159 2.01087 A15 1.48521 -0.00023 0.00000 0.00333 0.00340 1.48861 A16 2.00463 0.00329 0.00000 0.06949 0.06948 2.07410 A17 1.14124 -0.00343 0.00000 -0.07032 -0.07059 1.07065 A18 1.49803 -0.00021 0.00000 0.00108 0.00105 1.49908 A19 1.96117 0.00426 0.00000 0.08119 0.08145 2.04262 A20 1.55650 -0.00054 0.00000 0.00151 0.00154 1.55803 A21 2.02132 -0.00048 0.00000 -0.01045 -0.01183 2.00949 A22 2.10750 -0.00054 0.00000 -0.00699 -0.00789 2.09961 A23 2.10246 -0.00020 0.00000 -0.01139 -0.01323 2.08923 A24 1.17145 -0.00415 0.00000 -0.08029 -0.08027 1.09118 A25 2.13413 -0.00094 0.00000 -0.01535 -0.01638 2.11775 A26 2.06911 0.00025 0.00000 0.00273 0.00237 2.07148 A27 2.06751 0.00032 0.00000 0.00346 0.00309 2.07059 A28 1.57216 -0.00017 0.00000 -0.00015 -0.00011 1.57205 A29 1.49665 -0.00079 0.00000 -0.00259 -0.00266 1.49399 A30 1.95861 0.00418 0.00000 0.08096 0.08127 2.03988 A31 2.10105 -0.00055 0.00000 -0.00578 -0.00654 2.09451 A32 2.10815 -0.00022 0.00000 -0.01283 -0.01459 2.09356 A33 2.01712 -0.00042 0.00000 -0.00955 -0.01063 2.00649 A34 1.17131 -0.00408 0.00000 -0.07940 -0.07944 1.09187 D1 1.74027 0.00155 0.00000 0.03560 0.03518 1.77545 D2 -1.76564 -0.00220 0.00000 -0.04673 -0.04653 -1.81217 D3 0.07242 -0.00003 0.00000 -0.00379 -0.00371 0.06871 D4 -3.11378 0.00037 0.00000 0.00430 0.00431 -3.10946 D5 -0.15776 -0.00223 0.00000 -0.05617 -0.05609 -0.21384 D6 0.40964 0.00429 0.00000 0.09131 0.09099 0.50063 D7 -2.91752 0.00169 0.00000 0.03084 0.03059 -2.88693 D8 -1.66398 0.00042 0.00000 0.01231 0.01244 -1.65154 D9 1.29203 -0.00218 0.00000 -0.04816 -0.04796 1.24408 D10 -2.17188 0.00009 0.00000 0.00613 0.00557 -2.16632 D11 -0.15434 -0.00007 0.00000 0.00531 0.00518 -0.14916 D12 2.00525 0.00065 0.00000 0.01350 0.01364 2.01889 D13 2.00631 0.00069 0.00000 0.01215 0.01257 2.01887 D14 -2.17433 0.00018 0.00000 0.00647 0.00613 -2.16821 D15 -0.15103 -0.00013 0.00000 0.00440 0.00427 -0.14677 D16 3.11987 -0.00019 0.00000 -0.00371 -0.00375 3.11612 D17 -0.38916 -0.00443 0.00000 -0.09617 -0.09580 -0.48496 D18 1.66821 -0.00027 0.00000 -0.01229 -0.01242 1.65579 D19 0.16384 0.00241 0.00000 0.05671 0.05660 0.22043 D20 2.93799 -0.00183 0.00000 -0.03574 -0.03545 2.90254 D21 -1.28782 0.00233 0.00000 0.04814 0.04793 -1.23989 D22 1.75102 0.00269 0.00000 0.05125 0.05104 1.80206 D23 -1.74089 -0.00137 0.00000 -0.03635 -0.03593 -1.77682 D24 -0.04977 -0.00011 0.00000 0.00012 0.00006 -0.04971 D25 -2.03471 -0.00047 0.00000 -0.00791 -0.00829 -2.04299 D26 2.13555 0.00014 0.00000 0.00097 0.00140 2.13695 D27 0.10575 0.00035 0.00000 0.00170 0.00190 0.10765 D28 2.13223 0.00029 0.00000 0.00114 0.00166 2.13389 D29 0.10348 0.00039 0.00000 0.00219 0.00242 0.10589 D30 -2.04060 -0.00019 0.00000 -0.00608 -0.00647 -2.04707 D31 -0.04822 -0.00013 0.00000 -0.00001 -0.00015 -0.04837 D32 -1.73096 -0.00192 0.00000 -0.03969 -0.03933 -1.77030 D33 1.74858 0.00204 0.00000 0.05227 0.05202 1.80060 D34 1.64062 0.00024 0.00000 -0.00505 -0.00512 1.63550 D35 -1.32942 0.00273 0.00000 0.05719 0.05704 -1.27238 D36 3.11817 -0.00030 0.00000 -0.00239 -0.00245 3.11572 D37 0.14813 0.00219 0.00000 0.05985 0.05971 0.20784 D38 -0.37812 -0.00443 0.00000 -0.09964 -0.09939 -0.47750 D39 2.93503 -0.00194 0.00000 -0.03740 -0.03723 2.89780 D40 -1.62962 -0.00060 0.00000 0.00208 0.00211 -1.62751 D41 -3.11524 0.00040 0.00000 0.00489 0.00493 -3.11031 D42 0.39791 0.00425 0.00000 0.09541 0.09513 0.49304 D43 1.34058 -0.00309 0.00000 -0.06018 -0.06008 1.28049 D44 -0.14505 -0.00210 0.00000 -0.05736 -0.05727 -0.20231 D45 -2.91508 0.00175 0.00000 0.03316 0.03294 -2.88214 D46 0.07016 0.00000 0.00000 -0.00346 -0.00328 0.06688 D47 -1.74827 -0.00266 0.00000 -0.05405 -0.05371 -1.80198 D48 1.74793 0.00104 0.00000 0.03153 0.03128 1.77921 Item Value Threshold Converged? Maximum Force 0.008720 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.124709 0.001800 NO RMS Displacement 0.028362 0.001200 NO Predicted change in Energy=-7.891398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301097 -0.533860 1.000406 2 1 0 1.359520 -0.000729 1.931260 3 1 0 1.722482 -1.513418 1.014856 4 6 0 1.224126 0.162594 -0.192475 5 6 0 1.110078 -0.498069 -1.402174 6 1 0 1.023820 1.218883 -0.161158 7 1 0 1.027923 0.058777 -2.317027 8 1 0 1.510389 -1.481437 -1.503216 9 6 0 -0.793941 -1.232427 -1.259320 10 1 0 -0.871412 -1.752015 -2.196226 11 1 0 -1.176621 -0.237281 -1.260356 12 6 0 -0.726927 -1.939562 -0.072856 13 6 0 -0.596340 -1.293384 1.143565 14 1 0 -0.558737 -3.000988 -0.113291 15 1 0 -0.517350 -1.864924 2.049775 16 1 0 -0.980803 -0.306447 1.266070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074305 0.000000 3 H 1.066446 1.805482 0.000000 4 C 1.383452 2.134305 2.124858 0.000000 5 C 2.410428 3.379549 2.692213 1.383060 0.000000 6 H 2.120901 2.445069 3.055586 1.075569 2.120256 7 H 3.381007 4.261625 3.749088 2.136117 1.074143 8 H 2.685113 3.743112 2.527191 2.121986 1.066523 9 C 3.159675 4.041569 3.403413 2.675227 2.045721 10 H 4.052426 5.008014 4.134762 3.474482 2.475722 11 H 3.367208 4.083428 3.899989 2.657792 2.305887 12 C 2.690868 3.482646 2.713728 2.870536 2.686927 13 C 2.048814 2.473219 2.332792 2.686814 3.166256 14 H 3.284208 4.106270 2.947802 3.632234 3.272731 15 H 2.485891 2.648001 2.492280 3.488732 4.053735 16 H 2.308541 2.452153 2.971134 2.684970 3.395295 6 7 8 9 10 6 H 0.000000 7 H 2.448190 0.000000 8 H 3.054439 1.807573 0.000000 9 C 3.243322 2.470858 2.330542 0.000000 10 H 4.069354 2.626981 2.495286 1.074134 0.000000 11 H 2.858425 2.462564 2.971015 1.066190 1.806495 12 C 3.612297 3.479822 2.694697 1.382833 2.136527 13 C 3.261703 4.054907 3.388085 2.411767 3.382338 14 H 4.507116 4.090979 2.919282 2.120498 2.448738 15 H 4.095522 5.015721 4.108836 3.380335 4.262233 16 H 2.895190 4.123949 3.905840 2.696285 3.753548 11 12 13 14 15 11 H 0.000000 12 C 2.123709 0.000000 13 C 2.689036 1.383575 0.000000 14 H 3.055424 1.075430 2.120616 0.000000 15 H 3.747109 2.134258 1.074297 2.443606 0.000000 16 H 2.534947 2.127026 1.066237 3.056358 1.804947 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 0.956880 1.232180 0.261418 2 1 0 1.244210 2.162653 -0.192227 3 1 0 0.710852 1.292858 1.297321 4 6 0 1.406738 0.035902 -0.268190 5 6 0 1.021947 -1.177342 0.272948 6 1 0 1.871511 0.043468 -1.238127 7 1 0 1.361950 -2.097259 -0.165154 8 1 0 0.766246 -1.233708 1.306830 9 6 0 -0.949607 -1.230776 -0.270278 10 1 0 -1.243635 -2.169279 0.161606 11 1 0 -0.664445 -1.274139 -1.296710 12 6 0 -1.413253 -0.041884 0.262448 13 6 0 -1.024385 1.179799 -0.257699 14 1 0 -1.906030 -0.061836 1.218127 15 1 0 -1.374943 2.090830 0.190905 16 1 0 -0.755639 1.259146 -1.286456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6148906 4.0146432 2.4603303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0326783985 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000380 -0.005781 0.004836 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.615318397 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0013 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 -0.005858477 -0.003664714 -0.000086556 2 1 0.001556822 0.000461919 -0.000011505 3 1 0.008488566 -0.001411615 0.000228117 4 6 0.011896545 0.003675287 -0.000502648 5 6 -0.006076491 -0.004258649 0.001602649 6 1 -0.002348190 -0.000398483 0.000223836 7 1 0.001562006 0.000496985 -0.000190268 8 1 0.008650124 -0.001209137 -0.002208064 9 6 0.007035018 0.004585219 -0.000331883 10 1 -0.001609963 -0.000628275 0.000102290 11 1 -0.010415552 0.000882978 -0.000504782 12 6 -0.011474864 -0.003616440 0.001295583 13 6 0.006673942 0.004164463 -0.001242433 14 1 0.002784034 0.000388231 -0.000253389 15 1 -0.001085527 -0.000395885 0.000228655 16 1 -0.009777993 0.000928116 0.001650400 ------------------------------------------------------------------- Cartesian Forces: Max 0.011896545 RMS 0.004398314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005228828 RMS 0.001443957 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04884 0.00718 0.01180 0.01313 0.01469 Eigenvalues --- 0.01625 0.01664 0.01867 0.02275 0.02573 Eigenvalues --- 0.02655 0.02919 0.03067 0.03270 0.03636 Eigenvalues --- 0.03895 0.04377 0.04945 0.06540 0.07144 Eigenvalues --- 0.07743 0.08035 0.08101 0.09488 0.14512 Eigenvalues --- 0.14747 0.14779 0.17059 0.27022 0.29740 Eigenvalues --- 0.31172 0.35391 0.38642 0.39090 0.39460 Eigenvalues --- 0.40212 0.40277 0.40322 0.40382 0.44220 Eigenvalues --- 0.47644 0.54577 Eigenvectors required to have negative eigenvalues: A16 A24 A17 A19 A5 1 -0.22527 0.21993 0.21891 -0.21709 0.21102 A34 A30 A7 D22 D47 1 -0.20951 0.20784 -0.20563 -0.17417 -0.17352 RFO step: Lambda0=8.039488932D-09 Lambda=-6.81370352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.02743005 RMS(Int)= 0.00125457 Iteration 2 RMS(Cart)= 0.00093604 RMS(Int)= 0.00070107 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00070107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00030 0.00000 0.00216 0.00216 2.03230 R2 2.01529 0.00156 0.00000 0.01058 0.01036 2.02566 R3 2.61434 0.00104 0.00000 0.00748 0.00745 2.62180 R4 4.36251 0.00496 0.00000 0.11688 0.11669 4.47920 R5 4.40834 0.00403 0.00000 0.08929 0.08950 4.49784 R6 2.61360 0.00155 0.00000 0.00799 0.00798 2.62159 R7 2.03253 0.00005 0.00000 -0.00023 -0.00023 2.03230 R8 2.02984 0.00030 0.00000 0.00228 0.00228 2.03212 R9 2.01544 0.00146 0.00000 0.01060 0.01042 2.02585 R10 4.35749 0.00523 0.00000 0.11853 0.11831 4.47580 R11 4.40409 0.00424 0.00000 0.09081 0.09101 4.49509 R12 2.02982 0.00033 0.00000 0.00225 0.00225 2.03207 R13 2.01481 0.00131 0.00000 0.01143 0.01165 2.02646 R14 2.61318 0.00166 0.00000 0.00828 0.00831 2.62149 R15 2.61458 0.00131 0.00000 0.00733 0.00734 2.62192 R16 2.03227 0.00006 0.00000 -0.00022 -0.00022 2.03205 R17 2.03013 0.00032 0.00000 0.00207 0.00207 2.03220 R18 2.01490 0.00148 0.00000 0.01082 0.01101 2.02591 A1 2.00710 -0.00033 0.00000 -0.01393 -0.01545 1.99166 A2 2.09476 -0.00044 0.00000 -0.01153 -0.01258 2.08218 A3 1.47581 0.00026 0.00000 0.01447 0.01455 1.49036 A4 2.08986 -0.00024 0.00000 -0.01403 -0.01582 2.07404 A5 2.07087 0.00162 0.00000 0.06271 0.06268 2.13355 A6 1.56544 0.00023 0.00000 0.00832 0.00859 1.57403 A7 1.07168 -0.00174 0.00000 -0.06492 -0.06521 1.00646 A8 2.11564 -0.00066 0.00000 -0.01293 -0.01427 2.10137 A9 2.07105 0.00009 0.00000 -0.00193 -0.00269 2.06836 A10 2.07057 0.00016 0.00000 -0.00205 -0.00280 2.06777 A11 2.09858 -0.00045 0.00000 -0.01329 -0.01452 2.08406 A12 2.08559 -0.00028 0.00000 -0.01260 -0.01478 2.07080 A13 1.54475 0.00061 0.00000 0.01834 0.01839 1.56314 A14 2.01087 -0.00036 0.00000 -0.01508 -0.01653 1.99434 A15 1.48861 0.00009 0.00000 0.00913 0.00943 1.49804 A16 2.07410 0.00162 0.00000 0.06190 0.06184 2.13595 A17 1.07065 -0.00177 0.00000 -0.06479 -0.06507 1.00558 A18 1.49908 0.00005 0.00000 0.00499 0.00511 1.50419 A19 2.04262 0.00234 0.00000 0.07877 0.07907 2.12169 A20 1.55803 -0.00011 0.00000 0.01213 0.01208 1.57012 A21 2.00949 -0.00034 0.00000 -0.01534 -0.01714 1.99236 A22 2.09961 -0.00047 0.00000 -0.01336 -0.01469 2.08492 A23 2.08923 -0.00022 0.00000 -0.01410 -0.01659 2.07264 A24 1.09118 -0.00222 0.00000 -0.07701 -0.07703 1.01415 A25 2.11775 -0.00055 0.00000 -0.01477 -0.01620 2.10155 A26 2.07148 0.00007 0.00000 -0.00157 -0.00250 2.06898 A27 2.07059 0.00009 0.00000 -0.00091 -0.00187 2.06873 A28 1.57205 0.00008 0.00000 0.00642 0.00650 1.57855 A29 1.49399 -0.00027 0.00000 0.00413 0.00410 1.49810 A30 2.03988 0.00227 0.00000 0.07974 0.08012 2.12000 A31 2.09451 -0.00044 0.00000 -0.01097 -0.01211 2.08240 A32 2.09356 -0.00024 0.00000 -0.01612 -0.01836 2.07520 A33 2.00649 -0.00029 0.00000 -0.01381 -0.01538 1.99111 A34 1.09187 -0.00216 0.00000 -0.07708 -0.07714 1.01473 D1 1.77545 0.00103 0.00000 0.04247 0.04187 1.81732 D2 -1.81217 -0.00138 0.00000 -0.05088 -0.05063 -1.86280 D3 0.06871 0.00002 0.00000 -0.00144 -0.00140 0.06731 D4 -3.10946 0.00021 0.00000 0.00271 0.00278 -3.10668 D5 -0.21384 -0.00170 0.00000 -0.07634 -0.07612 -0.28996 D6 0.50063 0.00272 0.00000 0.10143 0.10091 0.60154 D7 -2.88693 0.00081 0.00000 0.02238 0.02201 -2.86493 D8 -1.65154 0.00068 0.00000 0.02511 0.02521 -1.62633 D9 1.24408 -0.00123 0.00000 -0.05394 -0.05369 1.19038 D10 -2.16632 -0.00011 0.00000 -0.00166 -0.00224 -2.16856 D11 -0.14916 -0.00009 0.00000 0.00020 0.00005 -0.14911 D12 2.01889 0.00037 0.00000 0.01178 0.01204 2.03093 D13 2.01887 0.00042 0.00000 0.01150 0.01210 2.03098 D14 -2.16821 -0.00003 0.00000 -0.00026 -0.00074 -2.16895 D15 -0.14677 -0.00014 0.00000 -0.00099 -0.00123 -0.14800 D16 3.11612 -0.00010 0.00000 -0.00387 -0.00399 3.11213 D17 -0.48496 -0.00285 0.00000 -0.10833 -0.10776 -0.59272 D18 1.65579 -0.00061 0.00000 -0.02648 -0.02658 1.62921 D19 0.22043 0.00182 0.00000 0.07515 0.07487 0.29530 D20 2.90254 -0.00093 0.00000 -0.02932 -0.02890 2.87364 D21 -1.23989 0.00131 0.00000 0.05254 0.05228 -1.18762 D22 1.80206 0.00171 0.00000 0.05576 0.05557 1.85763 D23 -1.77682 -0.00093 0.00000 -0.04324 -0.04259 -1.81941 D24 -0.04971 -0.00013 0.00000 -0.00627 -0.00624 -0.05596 D25 -2.04299 -0.00025 0.00000 -0.00146 -0.00195 -2.04494 D26 2.13695 0.00027 0.00000 0.01468 0.01508 2.15203 D27 0.10765 0.00034 0.00000 0.01573 0.01606 0.12371 D28 2.13389 0.00041 0.00000 0.01503 0.01561 2.14949 D29 0.10589 0.00037 0.00000 0.01633 0.01684 0.12274 D30 -2.04707 -0.00005 0.00000 0.00023 -0.00040 -2.04746 D31 -0.04837 -0.00016 0.00000 -0.00660 -0.00677 -0.05515 D32 -1.77030 -0.00131 0.00000 -0.04733 -0.04670 -1.81700 D33 1.80060 0.00128 0.00000 0.05813 0.05791 1.85851 D34 1.63550 -0.00023 0.00000 -0.01730 -0.01729 1.61822 D35 -1.27238 0.00167 0.00000 0.06776 0.06757 -1.20481 D36 3.11572 -0.00021 0.00000 -0.00350 -0.00360 3.11212 D37 0.20784 0.00169 0.00000 0.08156 0.08125 0.28909 D38 -0.47750 -0.00289 0.00000 -0.11495 -0.11446 -0.59196 D39 2.89780 -0.00099 0.00000 -0.02990 -0.02960 2.86820 D40 -1.62751 0.00001 0.00000 0.01343 0.01341 -1.61410 D41 -3.11031 0.00026 0.00000 0.00439 0.00444 -3.10587 D42 0.49304 0.00272 0.00000 0.10834 0.10786 0.60090 D43 1.28049 -0.00189 0.00000 -0.07167 -0.07152 1.20897 D44 -0.20231 -0.00164 0.00000 -0.08071 -0.08048 -0.28280 D45 -2.88214 0.00082 0.00000 0.02324 0.02293 -2.85921 D46 0.06688 0.00005 0.00000 -0.00068 -0.00049 0.06639 D47 -1.80198 -0.00161 0.00000 -0.05846 -0.05812 -1.86010 D48 1.77921 0.00077 0.00000 0.03973 0.03924 1.81844 Item Value Threshold Converged? Maximum Force 0.005229 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.130654 0.001800 NO RMS Displacement 0.027677 0.001200 NO Predicted change in Energy=-4.058726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296018 -0.558548 0.999650 2 1 0 1.372154 -0.021520 1.928299 3 1 0 1.771637 -1.519139 1.008997 4 6 0 1.242432 0.149977 -0.191982 5 6 0 1.102500 -0.517647 -1.399977 6 1 0 1.006972 1.198694 -0.155465 7 1 0 1.035269 0.048742 -2.311602 8 1 0 1.562232 -1.479622 -1.511827 9 6 0 -0.787805 -1.212375 -1.258598 10 1 0 -0.875941 -1.741081 -2.190815 11 1 0 -1.245760 -0.242724 -1.259084 12 6 0 -0.740146 -1.927273 -0.070717 13 6 0 -0.591494 -1.267336 1.140658 14 1 0 -0.521777 -2.979346 -0.112592 15 1 0 -0.523396 -1.840886 2.047783 16 1 0 -1.045588 -0.304200 1.265107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075446 0.000000 3 H 1.071931 1.802100 0.000000 4 C 1.387396 2.131157 2.123289 0.000000 5 C 2.407765 3.375837 2.693305 1.387283 0.000000 6 H 2.122673 2.442202 3.054063 1.075446 2.122207 7 H 3.376564 4.253844 3.745246 2.132125 1.075349 8 H 2.688264 3.741210 2.529815 2.121286 1.072035 9 C 3.141574 4.029872 3.433195 2.667496 2.018883 10 H 4.036689 4.997791 4.159053 3.472598 2.456918 11 H 3.415005 4.130595 3.984735 2.735694 2.368493 12 C 2.676763 3.477035 2.764310 2.874072 2.673822 13 C 2.021130 2.455270 2.380152 2.673573 3.144277 14 H 3.225171 4.062136 2.941074 3.593244 3.218012 15 H 2.460334 2.630110 2.539640 3.478251 4.035040 16 H 2.370291 2.522936 3.078705 2.750350 3.429653 6 7 8 9 10 6 H 0.000000 7 H 2.443792 0.000000 8 H 3.053098 1.803670 0.000000 9 C 3.201778 2.454146 2.378701 0.000000 10 H 4.041075 2.621218 2.544421 1.075326 0.000000 11 H 2.893175 2.529000 3.078736 1.072356 1.802765 12 C 3.582077 3.475385 2.752841 1.387231 2.132586 13 C 3.211905 4.036895 3.423343 2.407901 3.376989 14 H 4.449150 4.053314 2.924060 2.122801 2.444942 15 H 4.054057 5.000437 4.141398 3.375957 4.254404 16 H 2.913712 4.152998 3.986691 2.694499 3.746573 11 12 13 14 15 11 H 0.000000 12 C 2.122632 0.000000 13 C 2.690103 1.387460 0.000000 14 H 3.054127 1.075312 2.122846 0.000000 15 H 3.743167 2.131311 1.075394 2.441990 0.000000 16 H 2.532862 2.124168 1.072064 3.054315 1.801852 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 0.962562 1.216175 0.256958 2 1 0 1.271300 2.141197 -0.196473 3 1 0 0.795236 1.280905 1.313767 4 6 0 1.408257 0.015994 -0.277635 5 6 0 0.991199 -1.191412 0.263464 6 1 0 1.818825 0.017846 -1.271624 7 1 0 1.324847 -2.112280 -0.180446 8 1 0 0.818353 -1.248797 1.319916 9 6 0 -0.958035 -1.215241 -0.261709 10 1 0 -1.271503 -2.145018 0.178266 11 1 0 -0.771704 -1.269642 -1.316351 12 6 0 -1.411977 -0.019261 0.274926 13 6 0 -0.992481 1.192405 -0.255106 14 1 0 -1.838032 -0.027972 1.262194 15 1 0 -1.329248 2.108960 0.195434 16 1 0 -0.815228 1.262838 -1.310066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6087530 4.0429174 2.4787716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1052832012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000275 -0.006280 0.007696 Ang= 1.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.619079209 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0015 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 -0.001078043 -0.000340209 0.000385365 2 1 0.000427666 0.000196688 0.000091542 3 1 0.001695857 -0.000868043 0.000403005 4 6 0.003629877 0.001541390 -0.000010476 5 6 -0.001280053 -0.000859057 0.000166029 6 1 -0.000923005 -0.000032263 0.000124121 7 1 0.000401076 0.000173281 -0.000155124 8 1 0.001739447 -0.000656433 -0.001147442 9 6 0.001202067 0.001392972 -0.000609865 10 1 -0.000367837 -0.000326503 -0.000066983 11 1 -0.002300973 0.000192820 -0.000620695 12 6 -0.003341389 -0.001495751 0.000517519 13 6 0.001255843 0.000787950 0.000170714 14 1 0.001234594 0.000045534 -0.000113838 15 1 -0.000257023 -0.000228752 0.000176162 16 1 -0.002038103 0.000476377 0.000689965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003629877 RMS 0.001131224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529801 RMS 0.000453290 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04852 0.00712 0.01156 0.01296 0.01445 Eigenvalues --- 0.01648 0.01660 0.02159 0.02262 0.02561 Eigenvalues --- 0.02631 0.02889 0.03042 0.03254 0.03598 Eigenvalues --- 0.03793 0.04213 0.04751 0.06368 0.07089 Eigenvalues --- 0.07388 0.07766 0.07977 0.09165 0.14115 Eigenvalues --- 0.14407 0.14562 0.16733 0.26130 0.28989 Eigenvalues --- 0.31034 0.35195 0.38630 0.39084 0.39469 Eigenvalues --- 0.40210 0.40275 0.40319 0.40381 0.44180 Eigenvalues --- 0.47605 0.54747 Eigenvectors required to have negative eigenvalues: A16 A17 A24 A19 A5 1 0.22438 -0.21907 -0.21890 0.21742 -0.20891 A34 A30 A7 D22 D47 1 0.20755 -0.20698 0.20490 0.17613 0.17478 RFO step: Lambda0=4.035987223D-07 Lambda=-4.78144821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033741 RMS(Int)= 0.00014160 Iteration 2 RMS(Cart)= 0.00013088 RMS(Int)= 0.00007862 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00021 0.00000 0.00118 0.00118 2.03348 R2 2.02566 0.00087 0.00000 0.00433 0.00429 2.02994 R3 2.62180 0.00112 0.00000 0.00356 0.00353 2.62532 R4 4.47920 0.00130 0.00000 0.03704 0.03701 4.51621 R5 4.49784 0.00097 0.00000 0.02291 0.02295 4.52079 R6 2.62159 0.00153 0.00000 0.00397 0.00396 2.62555 R7 2.03230 0.00017 0.00000 0.00059 0.00059 2.03289 R8 2.03212 0.00020 0.00000 0.00136 0.00136 2.03348 R9 2.02585 0.00073 0.00000 0.00426 0.00425 2.03011 R10 4.47580 0.00136 0.00000 0.03708 0.03704 4.51284 R11 4.49509 0.00105 0.00000 0.02198 0.02200 4.51709 R12 2.03207 0.00025 0.00000 0.00142 0.00142 2.03349 R13 2.02646 0.00044 0.00000 0.00451 0.00456 2.03102 R14 2.62149 0.00152 0.00000 0.00425 0.00428 2.62577 R15 2.62192 0.00126 0.00000 0.00359 0.00360 2.62551 R16 2.03205 0.00021 0.00000 0.00067 0.00067 2.03271 R17 2.03220 0.00025 0.00000 0.00127 0.00127 2.03347 R18 2.02591 0.00072 0.00000 0.00426 0.00428 2.03019 A1 1.99166 -0.00008 0.00000 -0.00553 -0.00559 1.98607 A2 2.08218 -0.00008 0.00000 -0.00612 -0.00619 2.07598 A3 1.49036 0.00014 0.00000 0.00398 0.00403 1.49438 A4 2.07404 -0.00006 0.00000 0.00029 0.00018 2.07422 A5 2.13355 -0.00003 0.00000 0.01025 0.01023 2.14378 A6 1.57403 0.00026 0.00000 0.00473 0.00470 1.57873 A7 1.00646 -0.00006 0.00000 -0.01274 -0.01276 0.99370 A8 2.10137 -0.00009 0.00000 0.00152 0.00140 2.10277 A9 2.06836 -0.00009 0.00000 -0.00506 -0.00521 2.06315 A10 2.06777 0.00001 0.00000 -0.00513 -0.00526 2.06251 A11 2.08406 -0.00008 0.00000 -0.00788 -0.00798 2.07608 A12 2.07080 -0.00004 0.00000 0.00245 0.00228 2.07308 A13 1.56314 0.00040 0.00000 0.01405 0.01394 1.57708 A14 1.99434 -0.00015 0.00000 -0.00749 -0.00753 1.98680 A15 1.49804 0.00006 0.00000 -0.00246 -0.00231 1.49573 A16 2.13595 0.00000 0.00000 0.00908 0.00894 2.14489 A17 1.00558 -0.00013 0.00000 -0.01251 -0.01258 0.99301 A18 1.50419 -0.00002 0.00000 -0.00691 -0.00681 1.49739 A19 2.12169 0.00039 0.00000 0.01968 0.01957 2.14126 A20 1.57012 0.00002 0.00000 0.00991 0.00979 1.57991 A21 1.99236 -0.00010 0.00000 -0.00665 -0.00673 1.98563 A22 2.08492 -0.00012 0.00000 -0.00891 -0.00902 2.07590 A23 2.07264 -0.00001 0.00000 0.00145 0.00125 2.07389 A24 1.01415 -0.00029 0.00000 -0.01917 -0.01921 0.99494 A25 2.10155 0.00006 0.00000 0.00065 0.00053 2.10208 A26 2.06898 -0.00011 0.00000 -0.00570 -0.00593 2.06306 A27 2.06873 -0.00012 0.00000 -0.00515 -0.00539 2.06334 A28 1.57855 0.00009 0.00000 0.00199 0.00193 1.58049 A29 1.49810 -0.00007 0.00000 -0.00182 -0.00180 1.49630 A30 2.12000 0.00029 0.00000 0.02030 0.02031 2.14031 A31 2.08240 -0.00011 0.00000 -0.00657 -0.00665 2.07576 A32 2.07520 -0.00001 0.00000 -0.00020 -0.00036 2.07484 A33 1.99111 -0.00006 0.00000 -0.00552 -0.00559 1.98552 A34 1.01473 -0.00021 0.00000 -0.01899 -0.01899 0.99574 D1 1.81732 0.00018 0.00000 0.01156 0.01149 1.82882 D2 -1.86280 -0.00023 0.00000 -0.01103 -0.01106 -1.87386 D3 0.06731 0.00008 0.00000 0.00450 0.00446 0.07177 D4 -3.10668 0.00009 0.00000 0.00069 0.00069 -3.10599 D5 -0.28996 -0.00052 0.00000 -0.03018 -0.03016 -0.32013 D6 0.60154 0.00052 0.00000 0.02413 0.02409 0.62563 D7 -2.86493 -0.00009 0.00000 -0.00674 -0.00677 -2.87169 D8 -1.62633 0.00040 0.00000 0.00821 0.00819 -1.61814 D9 1.19038 -0.00021 0.00000 -0.02266 -0.02266 1.16772 D10 -2.16856 -0.00015 0.00000 -0.00921 -0.00923 -2.17779 D11 -0.14911 -0.00016 0.00000 -0.01103 -0.01103 -0.16014 D12 2.03093 -0.00004 0.00000 -0.00247 -0.00246 2.02847 D13 2.03098 -0.00001 0.00000 -0.00167 -0.00163 2.02935 D14 -2.16895 -0.00012 0.00000 -0.00836 -0.00839 -2.17734 D15 -0.14800 -0.00019 0.00000 -0.01176 -0.01183 -0.15983 D16 3.11213 -0.00006 0.00000 -0.00447 -0.00450 3.10763 D17 -0.59272 -0.00062 0.00000 -0.03160 -0.03158 -0.62430 D18 1.62921 -0.00037 0.00000 -0.01006 -0.01005 1.61915 D19 0.29530 0.00056 0.00000 0.02638 0.02633 0.32164 D20 2.87364 0.00000 0.00000 -0.00075 -0.00075 2.87289 D21 -1.18762 0.00026 0.00000 0.02079 0.02078 -1.16684 D22 1.85763 0.00040 0.00000 0.01567 0.01576 1.87339 D23 -1.81941 -0.00011 0.00000 -0.01044 -0.01034 -1.82975 D24 -0.05596 -0.00014 0.00000 -0.01390 -0.01378 -0.06974 D25 -2.04494 0.00006 0.00000 0.01406 0.01398 -2.03097 D26 2.15203 0.00019 0.00000 0.02308 0.02308 2.17511 D27 0.12371 0.00033 0.00000 0.03168 0.03170 0.15540 D28 2.14949 0.00031 0.00000 0.02415 0.02417 2.17366 D29 0.12274 0.00035 0.00000 0.03214 0.03235 0.15508 D30 -2.04746 0.00018 0.00000 0.01471 0.01459 -2.03287 D31 -0.05515 -0.00016 0.00000 -0.01426 -0.01431 -0.06945 D32 -1.81700 -0.00029 0.00000 -0.01181 -0.01171 -1.82871 D33 1.85851 0.00017 0.00000 0.01684 0.01696 1.87547 D34 1.61822 -0.00013 0.00000 -0.00361 -0.00359 1.61463 D35 -1.20481 0.00049 0.00000 0.03325 0.03324 -1.17157 D36 3.11212 -0.00014 0.00000 -0.00555 -0.00555 3.10657 D37 0.28909 0.00049 0.00000 0.03132 0.03127 0.32037 D38 -0.59196 -0.00061 0.00000 -0.03481 -0.03478 -0.62674 D39 2.86820 0.00001 0.00000 0.00206 0.00204 2.87024 D40 -1.61410 0.00008 0.00000 0.00101 0.00097 -1.61313 D41 -3.10587 0.00011 0.00000 0.00174 0.00171 -3.10416 D42 0.60090 0.00049 0.00000 0.02705 0.02701 0.62792 D43 1.20897 -0.00054 0.00000 -0.03594 -0.03595 1.17302 D44 -0.28280 -0.00051 0.00000 -0.03522 -0.03521 -0.31801 D45 -2.85921 -0.00013 0.00000 -0.00991 -0.00991 -2.86912 D46 0.06639 0.00010 0.00000 0.00508 0.00511 0.07150 D47 -1.86010 -0.00026 0.00000 -0.01416 -0.01423 -1.87432 D48 1.81844 0.00012 0.00000 0.01033 0.01026 1.82871 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.041958 0.001800 NO RMS Displacement 0.010350 0.001200 NO Predicted change in Energy=-2.446899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297351 -0.566904 1.001897 2 1 0 1.381688 -0.025365 1.927935 3 1 0 1.780254 -1.526346 1.015406 4 6 0 1.252008 0.143859 -0.190919 5 6 0 1.100948 -0.520437 -1.401814 6 1 0 1.002364 1.189475 -0.150634 7 1 0 1.037123 0.056408 -2.307959 8 1 0 1.571699 -1.477700 -1.528815 9 6 0 -0.788296 -1.208675 -1.260892 10 1 0 -0.875130 -1.748852 -2.187503 11 1 0 -1.267964 -0.246963 -1.273541 12 6 0 -0.746976 -1.921072 -0.068633 13 6 0 -0.593538 -1.257989 1.142609 14 1 0 -0.502495 -2.967768 -0.110043 15 1 0 -0.529646 -1.835945 2.048038 16 1 0 -1.062086 -0.300011 1.272702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076069 0.000000 3 H 1.074200 1.801252 0.000000 4 C 1.389262 2.129552 2.126934 0.000000 5 C 2.412168 3.378037 2.704858 1.389380 0.000000 6 H 2.121370 2.437246 3.056214 1.075759 2.121077 7 H 3.378074 4.250672 3.755277 2.129715 1.076069 8 H 2.703575 3.754265 2.553217 2.126411 1.074285 9 C 3.143566 4.034559 3.446722 2.671523 2.015632 10 H 4.035957 5.000047 4.166437 3.477560 2.455849 11 H 3.443954 4.161635 4.020911 2.770392 2.388092 12 C 2.675645 3.480115 2.778100 2.876601 2.674691 13 C 2.018133 2.457157 2.392297 2.673858 3.144734 14 H 3.200000 4.044902 2.924940 3.573100 3.198301 15 H 2.458210 2.635493 2.549082 3.479489 4.036195 16 H 2.389877 2.544955 3.106284 2.773849 3.446786 6 7 8 9 10 6 H 0.000000 7 H 2.437027 0.000000 8 H 3.055708 1.801756 0.000000 9 C 3.192218 2.455390 2.390342 0.000000 10 H 4.038265 2.632525 2.548405 1.076076 0.000000 11 H 2.911814 2.544696 3.105409 1.074769 1.801475 12 C 3.569652 3.479658 2.775782 1.389496 2.129717 13 C 3.195224 4.036473 3.445727 2.411883 3.377852 14 H 4.421415 4.043130 2.921557 2.121449 2.437305 15 H 4.041581 5.001048 4.163876 3.377778 4.250501 16 H 2.916574 4.165915 4.021477 2.705499 3.755943 11 12 13 14 15 11 H 0.000000 12 C 2.127410 0.000000 13 C 2.704589 1.389362 0.000000 14 H 3.056542 1.075666 2.121501 0.000000 15 H 3.755378 2.129501 1.076066 2.437021 0.000000 16 H 2.555103 2.127513 1.074329 3.056477 1.801037 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 0.969228 1.211514 0.256808 2 1 0 1.290347 2.132312 -0.198098 3 1 0 0.817103 1.282293 1.317824 4 6 0 1.410286 0.007649 -0.278191 5 6 0 0.981958 -1.200620 0.257532 6 1 0 1.799353 0.009076 -1.281127 7 1 0 1.313981 -2.118294 -0.195855 8 1 0 0.829722 -1.270893 1.318651 9 6 0 -0.966895 -1.211200 -0.256893 10 1 0 -1.289248 -2.132806 0.195514 11 1 0 -0.810879 -1.280883 -1.317993 12 6 0 -1.412146 -0.008207 0.277203 13 6 0 -0.982584 1.200631 -0.256197 14 1 0 -1.805991 -0.011181 1.278170 15 1 0 -1.315141 2.117615 0.198186 16 1 0 -0.828325 1.274161 -1.316848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920316 4.0421283 2.4753073 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 231.8583388351 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000052 -0.002205 0.003506 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316160 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000438250 0.000401722 -0.000126890 2 1 -0.000214562 -0.000093407 0.000045185 3 1 -0.000076945 -0.000090642 0.000006377 4 6 0.000355302 0.000084158 0.000269737 5 6 0.000102942 -0.000117801 -0.000024375 6 1 0.000107625 0.000097673 0.000044608 7 1 -0.000176596 -0.000124437 -0.000018422 8 1 0.000018923 0.000020110 -0.000140154 9 6 -0.000468588 0.000343192 -0.000334995 10 1 0.000171834 0.000076597 -0.000052904 11 1 0.000033335 -0.000388302 -0.000016027 12 6 0.000009394 0.000208051 0.000279303 13 6 -0.000554700 -0.000329033 0.000076756 14 1 -0.000001955 -0.000115576 0.000018766 15 1 0.000231753 0.000079566 0.000037441 16 1 0.000023989 -0.000051872 -0.000064405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554700 RMS 0.000205544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383342 RMS 0.000098658 Search for a saddle point. Step number 11 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04833 0.00698 0.01179 0.01289 0.01434 Eigenvalues --- 0.01633 0.01720 0.02079 0.02315 0.02613 Eigenvalues --- 0.02676 0.02907 0.03028 0.03250 0.03558 Eigenvalues --- 0.03752 0.04176 0.04696 0.06323 0.07052 Eigenvalues --- 0.07308 0.07707 0.07942 0.09065 0.13938 Eigenvalues --- 0.14250 0.14501 0.16631 0.25929 0.28809 Eigenvalues --- 0.30998 0.35133 0.38627 0.39084 0.39470 Eigenvalues --- 0.40209 0.40274 0.40318 0.40380 0.44166 Eigenvalues --- 0.47591 0.54742 Eigenvectors required to have negative eigenvalues: A16 A24 A19 A17 A5 1 0.22513 -0.22096 0.22062 -0.22057 -0.20565 A30 A34 A7 D22 D47 1 -0.20312 0.20311 0.20179 0.18066 0.17312 RFO step: Lambda0=1.572848642D-06 Lambda=-1.27004899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228159 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00002 0.00000 -0.00010 -0.00010 2.03337 R2 2.02994 0.00004 0.00000 -0.00019 -0.00019 2.02975 R3 2.62532 -0.00007 0.00000 0.00046 0.00046 2.62579 R4 4.51621 0.00018 0.00000 0.00294 0.00294 4.51915 R5 4.52079 0.00011 0.00000 -0.00057 -0.00057 4.52022 R6 2.62555 0.00038 0.00000 0.00009 0.00009 2.62564 R7 2.03289 0.00007 0.00000 0.00014 0.00014 2.03303 R8 2.03348 -0.00004 0.00000 -0.00006 -0.00006 2.03342 R9 2.03011 -0.00007 0.00000 0.00017 0.00017 2.03027 R10 4.51284 0.00012 0.00000 0.00194 0.00195 4.51478 R11 4.51709 0.00011 0.00000 0.00100 0.00100 4.51809 R12 2.03349 -0.00001 0.00000 -0.00002 -0.00002 2.03347 R13 2.03102 -0.00037 0.00000 -0.00076 -0.00076 2.03026 R14 2.62577 0.00030 0.00000 -0.00022 -0.00022 2.62555 R15 2.62551 -0.00005 0.00000 0.00019 0.00019 2.62571 R16 2.03271 0.00011 0.00000 0.00028 0.00028 2.03299 R17 2.03347 0.00000 0.00000 -0.00006 -0.00006 2.03341 R18 2.03019 -0.00005 0.00000 -0.00013 -0.00013 2.03006 A1 1.98607 0.00001 0.00000 0.00046 0.00046 1.98652 A2 2.07598 0.00006 0.00000 0.00109 0.00108 2.07707 A3 1.49438 -0.00002 0.00000 -0.00160 -0.00160 1.49278 A4 2.07422 0.00001 0.00000 0.00005 0.00005 2.07427 A5 2.14378 -0.00019 0.00000 -0.00129 -0.00129 2.14249 A6 1.57873 0.00010 0.00000 0.00030 0.00030 1.57903 A7 0.99370 0.00016 0.00000 0.00099 0.00099 0.99470 A8 2.10277 -0.00009 0.00000 -0.00070 -0.00070 2.10206 A9 2.06315 -0.00001 0.00000 -0.00014 -0.00014 2.06300 A10 2.06251 0.00008 0.00000 0.00034 0.00034 2.06284 A11 2.07608 0.00005 0.00000 0.00100 0.00101 2.07708 A12 2.07308 0.00001 0.00000 0.00037 0.00037 2.07346 A13 1.57708 0.00014 0.00000 0.00308 0.00308 1.58016 A14 1.98680 -0.00004 0.00000 0.00004 0.00003 1.98684 A15 1.49573 -0.00005 0.00000 -0.00262 -0.00262 1.49311 A16 2.14489 -0.00013 0.00000 -0.00293 -0.00293 2.14195 A17 0.99301 0.00005 0.00000 0.00238 0.00238 0.99539 A18 1.49739 -0.00007 0.00000 -0.00379 -0.00379 1.49359 A19 2.14126 0.00005 0.00000 -0.00170 -0.00170 2.13956 A20 1.57991 -0.00005 0.00000 0.00153 0.00153 1.58143 A21 1.98563 -0.00003 0.00000 0.00095 0.00094 1.98657 A22 2.07590 0.00009 0.00000 0.00127 0.00127 2.07717 A23 2.07389 0.00000 0.00000 0.00009 0.00009 2.07398 A24 0.99494 0.00003 0.00000 0.00191 0.00191 0.99685 A25 2.10208 0.00009 0.00000 -0.00083 -0.00083 2.10125 A26 2.06306 -0.00003 0.00000 0.00026 0.00026 2.06332 A27 2.06334 -0.00007 0.00000 0.00001 0.00001 2.06334 A28 1.58049 0.00002 0.00000 -0.00043 -0.00043 1.58006 A29 1.49630 -0.00007 0.00000 -0.00385 -0.00385 1.49245 A30 2.14031 -0.00009 0.00000 0.00122 0.00122 2.14153 A31 2.07576 0.00008 0.00000 0.00134 0.00133 2.07709 A32 2.07484 0.00000 0.00000 -0.00062 -0.00062 2.07422 A33 1.98552 0.00001 0.00000 0.00116 0.00115 1.98668 A34 0.99574 0.00013 0.00000 -0.00056 -0.00056 0.99519 D1 1.82882 -0.00015 0.00000 -0.00400 -0.00400 1.82482 D2 -1.87386 0.00000 0.00000 -0.00089 -0.00089 -1.87475 D3 0.07177 -0.00001 0.00000 -0.00149 -0.00149 0.07027 D4 -3.10599 0.00015 0.00000 0.00469 0.00470 -3.10130 D5 -0.32013 0.00009 0.00000 0.00317 0.00318 -0.31695 D6 0.62563 0.00001 0.00000 0.00165 0.00165 0.62728 D7 -2.87169 -0.00005 0.00000 0.00013 0.00013 -2.87156 D8 -1.61814 0.00017 0.00000 0.00299 0.00300 -1.61515 D9 1.16772 0.00011 0.00000 0.00147 0.00148 1.16920 D10 -2.17779 0.00007 0.00000 0.00402 0.00402 -2.17377 D11 -0.16014 0.00001 0.00000 0.00321 0.00320 -0.15694 D12 2.02847 0.00001 0.00000 0.00290 0.00290 2.03137 D13 2.02935 -0.00002 0.00000 0.00241 0.00241 2.03176 D14 -2.17734 0.00006 0.00000 0.00390 0.00391 -2.17343 D15 -0.15983 0.00000 0.00000 0.00298 0.00298 -0.15685 D16 3.10763 -0.00010 0.00000 -0.00563 -0.00563 3.10200 D17 -0.62430 -0.00007 0.00000 -0.00305 -0.00305 -0.62736 D18 1.61915 -0.00012 0.00000 -0.00430 -0.00430 1.61485 D19 0.32164 -0.00003 0.00000 -0.00401 -0.00401 0.31762 D20 2.87289 0.00000 0.00000 -0.00144 -0.00144 2.87145 D21 -1.16684 -0.00005 0.00000 -0.00269 -0.00269 -1.16953 D22 1.87339 0.00011 0.00000 0.00119 0.00119 1.87458 D23 -1.82975 0.00017 0.00000 0.00395 0.00395 -1.82581 D24 -0.06974 0.00000 0.00000 -0.00117 -0.00116 -0.07090 D25 -2.03097 -0.00004 0.00000 0.00120 0.00120 -2.02977 D26 2.17511 -0.00008 0.00000 0.00035 0.00036 2.17547 D27 0.15540 0.00003 0.00000 0.00276 0.00276 0.15816 D28 2.17366 -0.00003 0.00000 0.00106 0.00107 2.17473 D29 0.15508 0.00004 0.00000 0.00286 0.00286 0.15795 D30 -2.03287 0.00006 0.00000 0.00233 0.00233 -2.03054 D31 -0.06945 -0.00002 0.00000 -0.00127 -0.00127 -0.07072 D32 -1.82871 0.00007 0.00000 0.00400 0.00400 -1.82471 D33 1.87547 -0.00005 0.00000 -0.00040 -0.00040 1.87507 D34 1.61463 -0.00001 0.00000 -0.00134 -0.00134 1.61329 D35 -1.17157 0.00003 0.00000 0.00042 0.00042 -1.17115 D36 3.10657 -0.00012 0.00000 -0.00487 -0.00487 3.10170 D37 0.32037 -0.00008 0.00000 -0.00311 -0.00311 0.31726 D38 -0.62674 -0.00003 0.00000 -0.00038 -0.00038 -0.62712 D39 2.87024 0.00001 0.00000 0.00138 0.00138 2.87162 D40 -1.61313 0.00005 0.00000 -0.00057 -0.00057 -1.61370 D41 -3.10416 0.00012 0.00000 0.00412 0.00412 -3.10004 D42 0.62792 -0.00005 0.00000 0.00034 0.00034 0.62826 D43 1.17302 0.00002 0.00000 -0.00229 -0.00228 1.17073 D44 -0.31801 0.00009 0.00000 0.00240 0.00240 -0.31560 D45 -2.86912 -0.00008 0.00000 -0.00137 -0.00137 -2.87049 D46 0.07150 0.00000 0.00000 -0.00130 -0.00131 0.07020 D47 -1.87432 0.00005 0.00000 -0.00115 -0.00114 -1.87547 D48 1.82871 -0.00014 0.00000 -0.00483 -0.00483 1.82388 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.009364 0.001800 NO RMS Displacement 0.002281 0.001200 NO Predicted change in Energy=-5.562450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297766 -0.567546 1.001750 2 1 0 1.379647 -0.028165 1.929205 3 1 0 1.778638 -1.527905 1.014548 4 6 0 1.254763 0.144826 -0.190479 5 6 0 1.101252 -0.518473 -1.401669 6 1 0 1.007319 1.190993 -0.148992 7 1 0 1.033890 0.058280 -2.307581 8 1 0 1.570978 -1.476091 -1.530529 9 6 0 -0.789757 -1.210670 -1.260823 10 1 0 -0.872331 -1.750555 -2.187983 11 1 0 -1.269240 -0.249328 -1.274283 12 6 0 -0.748455 -1.922128 -0.068135 13 6 0 -0.594558 -1.257123 1.142110 14 1 0 -0.502676 -2.968717 -0.108366 15 1 0 -0.526605 -1.832615 2.048773 16 1 0 -1.063325 -0.299070 1.270286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 H 1.074100 1.801391 0.000000 4 C 1.389508 2.130395 2.127101 0.000000 5 C 2.411939 3.378259 2.704794 1.389429 0.000000 6 H 2.121562 2.438007 3.056332 1.075833 2.121391 7 H 3.378307 4.251750 3.755951 2.130352 1.076038 8 H 2.704170 3.755377 2.554061 2.126758 1.074374 9 C 3.144932 4.034961 3.445954 2.676391 2.018636 10 H 4.035248 4.998927 4.163342 3.479515 2.455880 11 H 3.445447 4.162674 4.020331 2.774992 2.389121 12 C 2.677044 3.479264 2.777375 2.880998 2.677682 13 C 2.018937 2.455064 2.391998 2.676050 3.145186 14 H 3.199933 4.042484 2.922545 3.576239 3.201393 15 H 2.454585 2.627571 2.544919 3.478188 4.035151 16 H 2.391431 2.544735 3.106798 2.775682 3.445705 6 7 8 9 10 6 H 0.000000 7 H 2.437879 0.000000 8 H 3.056091 1.801823 0.000000 9 C 3.199005 2.455937 2.390871 0.000000 10 H 4.042682 2.630564 2.545061 1.076067 0.000000 11 H 2.919508 2.542978 3.104424 1.074366 1.801684 12 C 3.575025 3.480501 2.778006 1.389382 2.130385 13 C 3.197848 4.035158 3.446810 2.411296 3.377892 14 H 4.425486 4.044787 2.924128 2.121628 2.438314 15 H 4.040459 4.998845 4.163937 3.377794 4.251631 16 H 2.919282 4.162589 4.021132 2.704139 3.755385 11 12 13 14 15 11 H 0.000000 12 C 2.127033 0.000000 13 C 2.703665 1.389463 0.000000 14 H 3.056479 1.075814 2.121718 0.000000 15 H 3.755131 2.130383 1.076033 2.438144 0.000000 16 H 2.553372 2.127165 1.074262 3.056473 1.801631 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 0.974623 1.207035 0.257674 2 1 0 1.296576 2.127621 -0.196945 3 1 0 0.820556 1.277681 1.318317 4 6 0 1.413159 0.001935 -0.277256 5 6 0 0.977960 -1.204901 0.256281 6 1 0 1.804387 0.002949 -1.279432 7 1 0 1.302965 -2.124124 -0.198975 8 1 0 0.824361 -1.276377 1.317214 9 6 0 -0.974566 -1.206945 -0.256096 10 1 0 -1.297391 -2.127284 0.198526 11 1 0 -0.818762 -1.278155 -1.316717 12 6 0 -1.414001 -0.001544 0.277091 13 6 0 -0.977459 1.204349 -0.257569 14 1 0 -1.806904 -0.001436 1.278592 15 1 0 -1.301303 2.124345 0.196940 16 1 0 -0.822787 1.275213 -1.318273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931268 4.0345637 2.4725471 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 231.7878434375 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000018 0.000089 0.002229 Ang= 0.26 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) = -231.619319711 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 0.000028978 0.000279881 -0.000071713 2 1 0.000062293 0.000009521 -0.000016314 3 1 0.000006204 -0.000123841 0.000025024 4 6 -0.000314546 -0.000211984 0.000068855 5 6 0.000317093 -0.000173297 0.000047139 6 1 0.000044315 0.000026093 0.000023321 7 1 -0.000002553 -0.000043829 0.000015324 8 1 -0.000027723 0.000081972 -0.000096817 9 6 -0.000293716 0.000140709 -0.000186845 10 1 -0.000014840 0.000040658 0.000030614 11 1 -0.000091212 -0.000138262 -0.000052779 12 6 0.000463982 0.000324601 0.000016920 13 6 -0.000065357 -0.000198400 0.000148912 14 1 -0.000012562 -0.000010422 0.000007637 15 1 -0.000135169 0.000006267 0.000000183 16 1 0.000034813 -0.000009668 0.000040539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463982 RMS 0.000143652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208303 RMS 0.000064142 Search for a saddle point. Step number 12 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04575 0.00282 0.01141 0.01287 0.01441 Eigenvalues --- 0.01591 0.01713 0.02264 0.02408 0.02581 Eigenvalues --- 0.02795 0.02906 0.03040 0.03484 0.03556 Eigenvalues --- 0.04079 0.04452 0.04779 0.06352 0.07157 Eigenvalues --- 0.07401 0.07722 0.07840 0.09066 0.13929 Eigenvalues --- 0.14241 0.14510 0.16957 0.25947 0.28816 Eigenvalues --- 0.30976 0.35216 0.38632 0.39082 0.39495 Eigenvalues --- 0.40210 0.40276 0.40319 0.40388 0.44173 Eigenvalues --- 0.47589 0.54724 Eigenvectors required to have negative eigenvalues: A16 A17 A24 A19 A5 1 -0.22151 0.21648 0.21362 -0.21221 0.21145 A7 A34 A30 D22 D33 1 -0.20831 -0.20561 0.20462 -0.19108 -0.18311 RFO step: Lambda0=3.297345618D-07 Lambda=-8.83573873D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394454 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00000 0.00000 -0.00008 -0.00008 2.03330 R2 2.02975 0.00010 0.00000 0.00028 0.00028 2.03003 R3 2.62579 -0.00009 0.00000 -0.00040 -0.00041 2.62538 R4 4.51915 -0.00001 0.00000 0.00306 0.00306 4.52221 R5 4.52022 0.00000 0.00000 -0.00081 -0.00080 4.51942 R6 2.62564 0.00006 0.00000 -0.00020 -0.00020 2.62544 R7 2.03303 0.00002 0.00000 0.00017 0.00017 2.03320 R8 2.03342 -0.00004 0.00000 0.00007 0.00007 2.03348 R9 2.03027 -0.00015 0.00000 -0.00040 -0.00040 2.02987 R10 4.51478 0.00011 0.00000 0.00604 0.00604 4.52083 R11 4.51809 0.00003 0.00000 0.00039 0.00039 4.51848 R12 2.03347 -0.00005 0.00000 -0.00004 -0.00004 2.03344 R13 2.03026 -0.00019 0.00000 0.00002 0.00003 2.03029 R14 2.62555 0.00008 0.00000 0.00012 0.00013 2.62568 R15 2.62571 -0.00001 0.00000 -0.00020 -0.00020 2.62550 R16 2.03299 0.00001 0.00000 0.00019 0.00019 2.03318 R17 2.03341 -0.00001 0.00000 -0.00010 -0.00010 2.03330 R18 2.03006 -0.00001 0.00000 -0.00013 -0.00014 2.02993 A1 1.98652 0.00003 0.00000 0.00078 0.00078 1.98730 A2 2.07707 0.00006 0.00000 0.00073 0.00073 2.07780 A3 1.49278 0.00001 0.00000 0.00058 0.00058 1.49336 A4 2.07427 -0.00009 0.00000 -0.00009 -0.00010 2.07417 A5 2.14249 -0.00002 0.00000 -0.00060 -0.00059 2.14190 A6 1.57903 0.00005 0.00000 -0.00214 -0.00214 1.57689 A7 0.99470 -0.00001 0.00000 0.00011 0.00010 0.99480 A8 2.10206 0.00009 0.00000 0.00281 0.00280 2.10486 A9 2.06300 -0.00006 0.00000 -0.00060 -0.00060 2.06240 A10 2.06284 0.00000 0.00000 -0.00064 -0.00064 2.06220 A11 2.07708 0.00002 0.00000 -0.00103 -0.00103 2.07605 A12 2.07346 0.00001 0.00000 0.00378 0.00378 2.07724 A13 1.58016 -0.00002 0.00000 0.00351 0.00350 1.58366 A14 1.98684 -0.00003 0.00000 -0.00086 -0.00087 1.98597 A15 1.49311 -0.00002 0.00000 -0.00604 -0.00604 1.48707 A16 2.14195 0.00004 0.00000 -0.00199 -0.00201 2.13994 A17 0.99539 -0.00006 0.00000 0.00038 0.00037 0.99575 A18 1.49359 0.00000 0.00000 -0.00703 -0.00702 1.48657 A19 2.13956 0.00011 0.00000 0.00188 0.00185 2.14141 A20 1.58143 -0.00012 0.00000 0.00150 0.00150 1.58294 A21 1.98657 -0.00004 0.00000 -0.00064 -0.00064 1.98593 A22 2.07717 0.00006 0.00000 -0.00122 -0.00122 2.07595 A23 2.07398 0.00000 0.00000 0.00324 0.00324 2.07723 A24 0.99685 -0.00009 0.00000 -0.00210 -0.00212 0.99473 A25 2.10125 0.00021 0.00000 0.00351 0.00351 2.10475 A26 2.06332 -0.00007 0.00000 -0.00150 -0.00150 2.06181 A27 2.06334 -0.00010 0.00000 -0.00109 -0.00110 2.06225 A28 1.58006 -0.00006 0.00000 -0.00487 -0.00486 1.57519 A29 1.49245 0.00005 0.00000 0.00122 0.00122 1.49367 A30 2.14153 0.00004 0.00000 0.00246 0.00246 2.14399 A31 2.07709 0.00008 0.00000 0.00048 0.00048 2.07757 A32 2.07422 -0.00006 0.00000 0.00077 0.00076 2.07498 A33 1.98668 -0.00001 0.00000 -0.00040 -0.00040 1.98628 A34 0.99519 -0.00001 0.00000 -0.00163 -0.00164 0.99355 D1 1.82482 0.00003 0.00000 -0.00037 -0.00037 1.82445 D2 -1.87475 0.00004 0.00000 0.00233 0.00234 -1.87242 D3 0.07027 0.00001 0.00000 -0.00137 -0.00137 0.06890 D4 -3.10130 -0.00009 0.00000 -0.00194 -0.00194 -3.10324 D5 -0.31695 0.00000 0.00000 0.00279 0.00279 -0.31416 D6 0.62728 -0.00008 0.00000 -0.00478 -0.00479 0.62249 D7 -2.87156 0.00001 0.00000 -0.00005 -0.00005 -2.87161 D8 -1.61515 -0.00005 0.00000 -0.00249 -0.00250 -1.61765 D9 1.16920 0.00004 0.00000 0.00224 0.00223 1.17143 D10 -2.17377 -0.00005 0.00000 0.00172 0.00172 -2.17205 D11 -0.15694 -0.00002 0.00000 0.00292 0.00292 -0.15402 D12 2.03137 -0.00011 0.00000 0.00083 0.00082 2.03220 D13 2.03176 -0.00013 0.00000 0.00092 0.00091 2.03268 D14 -2.17343 -0.00005 0.00000 0.00177 0.00177 -2.17166 D15 -0.15685 -0.00002 0.00000 0.00266 0.00266 -0.15420 D16 3.10200 0.00005 0.00000 -0.00417 -0.00417 3.09783 D17 -0.62736 0.00005 0.00000 -0.00099 -0.00100 -0.62835 D18 1.61485 0.00008 0.00000 0.00076 0.00075 1.61560 D19 0.31762 -0.00003 0.00000 -0.00891 -0.00891 0.30871 D20 2.87145 -0.00003 0.00000 -0.00573 -0.00574 2.86571 D21 -1.16953 0.00001 0.00000 -0.00398 -0.00399 -1.17351 D22 1.87458 0.00000 0.00000 0.00022 0.00023 1.87481 D23 -1.82581 0.00002 0.00000 0.00308 0.00309 -1.82271 D24 -0.07090 -0.00001 0.00000 -0.00664 -0.00662 -0.07752 D25 -2.02977 0.00003 0.00000 0.00850 0.00850 -2.02127 D26 2.17547 0.00000 0.00000 0.00963 0.00964 2.18511 D27 0.15816 0.00004 0.00000 0.01519 0.01517 0.17333 D28 2.17473 0.00002 0.00000 0.01043 0.01044 2.18517 D29 0.15795 0.00005 0.00000 0.01551 0.01552 0.17347 D30 -2.03054 0.00009 0.00000 0.00931 0.00931 -2.02123 D31 -0.07072 -0.00001 0.00000 -0.00690 -0.00690 -0.07763 D32 -1.82471 -0.00004 0.00000 0.00174 0.00175 -1.82296 D33 1.87507 -0.00009 0.00000 -0.00020 -0.00019 1.87488 D34 1.61329 0.00010 0.00000 0.00433 0.00433 1.61762 D35 -1.17115 0.00002 0.00000 0.00173 0.00172 -1.16943 D36 3.10170 0.00003 0.00000 -0.00283 -0.00283 3.09887 D37 0.31726 -0.00005 0.00000 -0.00543 -0.00543 0.31183 D38 -0.62712 0.00005 0.00000 -0.00050 -0.00050 -0.62762 D39 2.87162 -0.00003 0.00000 -0.00310 -0.00310 2.86852 D40 -1.61370 -0.00007 0.00000 -0.00564 -0.00565 -1.61936 D41 -3.10004 -0.00010 0.00000 -0.00432 -0.00432 -3.10436 D42 0.62826 -0.00009 0.00000 -0.00574 -0.00575 0.62251 D43 1.17073 0.00001 0.00000 -0.00312 -0.00313 1.16760 D44 -0.31560 -0.00001 0.00000 -0.00180 -0.00180 -0.31740 D45 -2.87049 0.00000 0.00000 -0.00322 -0.00322 -2.87371 D46 0.07020 0.00001 0.00000 -0.00114 -0.00114 0.06906 D47 -1.87547 0.00012 0.00000 0.00318 0.00318 -1.87229 D48 1.82388 0.00010 0.00000 0.00157 0.00157 1.82545 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.014409 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-4.262292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298267 -0.570133 1.002646 2 1 0 1.381839 -0.031643 1.930421 3 1 0 1.776173 -1.532154 1.013934 4 6 0 1.254170 0.142324 -0.189242 5 6 0 1.100902 -0.517416 -1.402286 6 1 0 1.010082 1.189318 -0.146362 7 1 0 1.029199 0.063102 -2.305498 8 1 0 1.570421 -1.473929 -1.538154 9 6 0 -0.790081 -1.211494 -1.261757 10 1 0 -0.867210 -1.755714 -2.186826 11 1 0 -1.273620 -0.252283 -1.281717 12 6 0 -0.745946 -1.919268 -0.066903 13 6 0 -0.595659 -1.254310 1.143699 14 1 0 -0.497598 -2.965404 -0.105814 15 1 0 -0.529801 -1.829355 2.050736 16 1 0 -1.063834 -0.295925 1.270957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075975 0.000000 3 H 1.074247 1.801939 0.000000 4 C 1.389293 2.130619 2.126968 0.000000 5 C 2.413593 3.379622 2.706253 1.389325 0.000000 6 H 2.121070 2.437618 3.056075 1.075925 2.120974 7 H 3.378935 4.251628 3.757850 2.129654 1.076073 8 H 2.710458 3.761219 2.561031 2.128815 1.074164 9 C 3.146436 4.037237 3.444887 2.676205 2.019235 10 H 4.033315 4.998237 4.157201 3.477520 2.454048 11 H 3.454554 4.173485 4.026080 2.781896 2.392318 12 C 2.672621 3.475615 2.771127 2.874994 2.675684 13 C 2.018650 2.454454 2.391573 2.673796 3.146962 14 H 3.192356 4.035528 2.911713 3.568420 3.198232 15 H 2.454784 2.626901 2.545742 3.476718 4.037789 16 H 2.393053 2.546773 3.108048 2.774416 3.446936 6 7 8 9 10 6 H 0.000000 7 H 2.435281 0.000000 8 H 3.056788 1.801167 0.000000 9 C 3.201341 2.454337 2.391075 0.000000 10 H 4.044865 2.630312 2.538154 1.076047 0.000000 11 H 2.929597 2.539798 3.105922 1.074381 1.801304 12 C 3.571170 3.477390 2.780012 1.389449 2.129679 13 C 3.195931 4.033943 3.454341 2.413679 3.378985 14 H 4.420006 4.042470 2.924517 2.120837 2.435277 15 H 4.038671 4.998864 4.173415 3.379660 4.251611 16 H 2.918196 4.159413 4.027170 2.706999 3.758445 11 12 13 14 15 11 H 0.000000 12 C 2.129097 0.000000 13 C 2.710412 1.389356 0.000000 14 H 3.057120 1.075914 2.121023 0.000000 15 H 3.761072 2.130539 1.075979 2.437694 0.000000 16 H 2.561652 2.127478 1.074190 3.056508 1.801292 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 0.971149 1.209703 0.259016 2 1 0 1.291440 2.131494 -0.194236 3 1 0 0.814929 1.278196 1.319634 4 6 0 1.410745 0.005839 -0.277270 5 6 0 0.981112 -1.203865 0.254007 6 1 0 1.803893 0.009438 -1.278788 7 1 0 1.305954 -2.120089 -0.207450 8 1 0 0.829827 -1.282786 1.314531 9 6 0 -0.973056 -1.210320 -0.254418 10 1 0 -1.291483 -2.128773 0.207023 11 1 0 -0.822544 -1.287878 -1.315373 12 6 0 -1.410130 -0.003582 0.277856 13 6 0 -0.979828 1.203345 -0.259246 14 1 0 -1.799530 -0.002885 1.280831 15 1 0 -1.306574 2.122793 0.194166 16 1 0 -0.825868 1.273768 -1.320011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864058 4.0415985 2.4733802 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 231.8003138303 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000039 -0.000406 -0.001067 Ang= -0.13 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) = -231.619314285 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000171563 0.000003772 -0.000213583 2 1 0.000147469 0.000048495 -0.000059601 3 1 0.000029318 0.000016712 0.000123339 4 6 0.000493565 0.000434632 -0.000121959 5 6 -0.000165734 0.000281310 0.000061159 6 1 -0.000107491 -0.000071057 0.000011774 7 1 0.000214259 0.000001519 0.000024812 8 1 0.000027572 -0.000065834 0.000207141 9 6 0.000092396 -0.000246675 0.000142748 10 1 -0.000170368 -0.000003878 0.000034938 11 1 0.000101326 -0.000073932 0.000232860 12 6 -0.000552457 -0.000183149 -0.000144900 13 6 0.000111706 -0.000150309 -0.000266145 14 1 -0.000022922 0.000024417 0.000028848 15 1 -0.000036397 -0.000081218 -0.000043596 16 1 0.000009320 0.000065194 -0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552457 RMS 0.000174411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324194 RMS 0.000119017 Search for a saddle point. Step number 13 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04650 0.00222 0.01182 0.01290 0.01442 Eigenvalues --- 0.01595 0.01682 0.02252 0.02399 0.02582 Eigenvalues --- 0.02819 0.02964 0.03041 0.03508 0.03779 Eigenvalues --- 0.04090 0.04468 0.04854 0.06369 0.07276 Eigenvalues --- 0.07585 0.07732 0.07903 0.09070 0.13955 Eigenvalues --- 0.14265 0.14507 0.17319 0.25933 0.28796 Eigenvalues --- 0.30988 0.35200 0.38633 0.39082 0.39543 Eigenvalues --- 0.40210 0.40277 0.40320 0.40386 0.44170 Eigenvalues --- 0.47590 0.54824 Eigenvectors required to have negative eigenvalues: A16 A17 A24 A19 A5 1 -0.22572 0.21797 0.21167 -0.21084 0.20657 A30 A34 A7 D22 D33 1 0.20559 -0.20497 -0.20427 -0.18542 -0.17709 RFO step: Lambda0=1.768746373D-07 Lambda=-1.54329101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320469 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00002 0.00000 0.00004 0.00004 2.03334 R2 2.03003 0.00009 0.00000 -0.00004 -0.00004 2.02999 R3 2.62538 -0.00007 0.00000 0.00032 0.00032 2.62570 R4 4.52221 0.00006 0.00000 -0.00267 -0.00267 4.51954 R5 4.51942 0.00010 0.00000 0.00028 0.00028 4.51970 R6 2.62544 -0.00018 0.00000 -0.00020 -0.00020 2.62525 R7 2.03320 -0.00004 0.00000 -0.00013 -0.00013 2.03308 R8 2.03348 -0.00003 0.00000 -0.00010 -0.00010 2.03338 R9 2.02987 0.00013 0.00000 0.00011 0.00011 2.02999 R10 4.52083 0.00007 0.00000 -0.00215 -0.00215 4.51868 R11 4.51848 0.00016 0.00000 0.00080 0.00080 4.51927 R12 2.03344 -0.00002 0.00000 -0.00004 -0.00004 2.03339 R13 2.03029 0.00001 0.00000 -0.00029 -0.00029 2.03000 R14 2.62568 -0.00032 0.00000 -0.00043 -0.00042 2.62526 R15 2.62550 -0.00015 0.00000 0.00018 0.00018 2.62568 R16 2.03318 -0.00003 0.00000 -0.00011 -0.00011 2.03307 R17 2.03330 0.00000 0.00000 0.00004 0.00004 2.03335 R18 2.02993 0.00014 0.00000 0.00007 0.00007 2.03000 A1 1.98730 -0.00004 0.00000 -0.00080 -0.00080 1.98650 A2 2.07780 -0.00014 0.00000 -0.00077 -0.00077 2.07703 A3 1.49336 0.00012 0.00000 0.00017 0.00017 1.49353 A4 2.07417 0.00016 0.00000 0.00012 0.00012 2.07428 A5 2.14190 -0.00016 0.00000 -0.00009 -0.00009 2.14180 A6 1.57689 0.00004 0.00000 0.00218 0.00218 1.57908 A7 0.99480 0.00018 0.00000 0.00035 0.00035 0.99515 A8 2.10486 -0.00025 0.00000 -0.00163 -0.00163 2.10323 A9 2.06240 0.00010 0.00000 0.00025 0.00025 2.06265 A10 2.06220 0.00010 0.00000 0.00061 0.00061 2.06281 A11 2.07605 -0.00011 0.00000 0.00078 0.00078 2.07683 A12 2.07724 0.00010 0.00000 -0.00200 -0.00200 2.07524 A13 1.58366 0.00007 0.00000 -0.00302 -0.00303 1.58064 A14 1.98597 -0.00001 0.00000 0.00045 0.00045 1.98642 A15 1.48707 0.00017 0.00000 0.00499 0.00499 1.49207 A16 2.13994 -0.00023 0.00000 0.00030 0.00028 2.14022 A17 0.99575 0.00021 0.00000 0.00074 0.00073 0.99649 A18 1.48657 0.00016 0.00000 0.00587 0.00588 1.49245 A19 2.14141 -0.00022 0.00000 -0.00161 -0.00163 2.13979 A20 1.58294 0.00011 0.00000 -0.00192 -0.00193 1.58101 A21 1.98593 -0.00001 0.00000 0.00019 0.00019 1.98612 A22 2.07595 -0.00008 0.00000 0.00092 0.00092 2.07686 A23 2.07723 0.00005 0.00000 -0.00189 -0.00189 2.07533 A24 0.99473 0.00025 0.00000 0.00202 0.00202 0.99675 A25 2.10475 -0.00024 0.00000 -0.00178 -0.00178 2.10297 A26 2.06181 0.00013 0.00000 0.00106 0.00106 2.06288 A27 2.06225 0.00008 0.00000 0.00046 0.00045 2.06270 A28 1.57519 0.00019 0.00000 0.00397 0.00397 1.57916 A29 1.49367 0.00005 0.00000 -0.00010 -0.00010 1.49357 A30 2.14399 -0.00022 0.00000 -0.00231 -0.00231 2.14169 A31 2.07757 -0.00012 0.00000 -0.00051 -0.00051 2.07707 A32 2.07498 0.00004 0.00000 -0.00055 -0.00056 2.07442 A33 1.98628 0.00004 0.00000 0.00004 0.00005 1.98632 A34 0.99355 0.00020 0.00000 0.00167 0.00166 0.99522 D1 1.82445 0.00005 0.00000 0.00112 0.00112 1.82557 D2 -1.87242 -0.00005 0.00000 -0.00167 -0.00167 -1.87409 D3 0.06890 0.00001 0.00000 0.00153 0.00154 0.07044 D4 -3.10324 0.00000 0.00000 0.00012 0.00012 -3.10312 D5 -0.31416 -0.00011 0.00000 -0.00219 -0.00219 -0.31635 D6 0.62249 0.00007 0.00000 0.00304 0.00304 0.62554 D7 -2.87161 -0.00004 0.00000 0.00074 0.00074 -2.87088 D8 -1.61765 0.00017 0.00000 0.00156 0.00156 -1.61609 D9 1.17143 0.00006 0.00000 -0.00074 -0.00075 1.17068 D10 -2.17205 -0.00002 0.00000 -0.00245 -0.00245 -2.17450 D11 -0.15402 -0.00002 0.00000 -0.00332 -0.00333 -0.15734 D12 2.03220 0.00014 0.00000 -0.00149 -0.00149 2.03071 D13 2.03268 0.00009 0.00000 -0.00176 -0.00177 2.03091 D14 -2.17166 -0.00005 0.00000 -0.00261 -0.00261 -2.17427 D15 -0.15420 -0.00002 0.00000 -0.00314 -0.00313 -0.15733 D16 3.09783 0.00004 0.00000 0.00366 0.00366 3.10149 D17 -0.62835 -0.00001 0.00000 0.00240 0.00240 -0.62596 D18 1.61560 -0.00020 0.00000 -0.00033 -0.00034 1.61527 D19 0.30871 0.00015 0.00000 0.00604 0.00604 0.31475 D20 2.86571 0.00010 0.00000 0.00477 0.00477 2.87049 D21 -1.17351 -0.00009 0.00000 0.00204 0.00204 -1.17147 D22 1.87481 0.00004 0.00000 -0.00114 -0.00113 1.87368 D23 -1.82271 -0.00004 0.00000 -0.00218 -0.00218 -1.82489 D24 -0.07752 0.00005 0.00000 0.00486 0.00487 -0.07265 D25 -2.02127 -0.00018 0.00000 -0.00621 -0.00622 -2.02749 D26 2.18511 -0.00005 0.00000 -0.00711 -0.00711 2.17800 D27 0.17333 -0.00010 0.00000 -0.01105 -0.01105 0.16228 D28 2.18517 -0.00005 0.00000 -0.00741 -0.00741 2.17776 D29 0.17347 -0.00010 0.00000 -0.01124 -0.01123 0.16224 D30 -2.02123 -0.00015 0.00000 -0.00651 -0.00651 -2.02775 D31 -0.07763 0.00004 0.00000 0.00501 0.00501 -0.07262 D32 -1.82296 -0.00004 0.00000 -0.00194 -0.00194 -1.82489 D33 1.87488 0.00006 0.00000 -0.00091 -0.00091 1.87398 D34 1.61762 -0.00023 0.00000 -0.00261 -0.00261 1.61501 D35 -1.16943 -0.00014 0.00000 -0.00189 -0.00190 -1.17132 D36 3.09887 0.00002 0.00000 0.00301 0.00301 3.10188 D37 0.31183 0.00011 0.00000 0.00372 0.00372 0.31555 D38 -0.62762 -0.00006 0.00000 0.00163 0.00163 -0.62599 D39 2.86852 0.00003 0.00000 0.00235 0.00235 2.87087 D40 -1.61936 0.00018 0.00000 0.00362 0.00362 -1.61574 D41 -3.10436 0.00002 0.00000 0.00150 0.00150 -3.10286 D42 0.62251 0.00007 0.00000 0.00336 0.00336 0.62587 D43 1.16760 0.00010 0.00000 0.00303 0.00302 1.17063 D44 -0.31740 -0.00007 0.00000 0.00090 0.00090 -0.31649 D45 -2.87371 -0.00002 0.00000 0.00276 0.00276 -2.87095 D46 0.06906 0.00001 0.00000 0.00138 0.00137 0.07043 D47 -1.87229 -0.00012 0.00000 -0.00196 -0.00196 -1.87425 D48 1.82545 -0.00002 0.00000 -0.00003 -0.00003 1.82541 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.010516 0.001800 NO RMS Displacement 0.003205 0.001200 NO Predicted change in Energy=-7.635474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297852 -0.567597 1.002198 2 1 0 1.380782 -0.027849 1.929322 3 1 0 1.778085 -1.528413 1.015133 4 6 0 1.254619 0.144259 -0.190277 5 6 0 1.102008 -0.518103 -1.401856 6 1 0 1.008549 1.190771 -0.148646 7 1 0 1.034131 0.059543 -2.307138 8 1 0 1.570577 -1.475865 -1.532590 9 6 0 -0.790651 -1.210932 -1.261177 10 1 0 -0.872558 -1.752013 -2.187651 11 1 0 -1.270797 -0.250101 -1.276473 12 6 0 -0.747573 -1.921225 -0.068041 13 6 0 -0.594756 -1.257000 1.142755 14 1 0 -0.501363 -2.967760 -0.108111 15 1 0 -0.528227 -1.833049 2.049132 16 1 0 -1.063373 -0.298953 1.271252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074224 1.801467 0.000000 4 C 1.389462 2.130315 2.127173 0.000000 5 C 2.412525 3.378582 2.705484 1.389222 0.000000 6 H 2.121320 2.437528 3.056228 1.075858 2.121207 7 H 3.378544 4.251518 3.756668 2.129998 1.076020 8 H 2.706377 3.757340 2.556699 2.127542 1.074223 9 C 3.146202 4.036595 3.446852 2.677032 2.020387 10 H 4.035920 4.999975 4.163379 3.479976 2.457421 11 H 3.448347 4.166220 4.022589 2.777241 2.391182 12 C 2.676094 3.479113 2.776061 2.879225 2.677455 13 C 2.019158 2.456065 2.391721 2.675947 3.146431 14 H 3.198553 4.041866 2.920493 3.574197 3.200843 15 H 2.456014 2.630099 2.545787 3.478972 4.036839 16 H 2.391640 2.545672 3.106614 2.775894 3.447087 6 7 8 9 10 6 H 0.000000 7 H 2.437092 0.000000 8 H 3.056488 1.801438 0.000000 9 C 3.200473 2.457229 2.391496 0.000000 10 H 4.044266 2.632770 2.544459 1.076026 0.000000 11 H 2.922931 2.543785 3.105076 1.074230 1.801272 12 C 3.574211 3.480154 2.777961 1.389225 2.130024 13 C 3.198420 4.035880 3.448774 2.412341 3.378434 14 H 4.424349 4.044506 2.923667 2.121249 2.437276 15 H 4.041708 4.999996 4.166688 3.378468 4.251524 16 H 2.920317 4.163282 4.022977 2.705417 3.756568 11 12 13 14 15 11 H 0.000000 12 C 2.127611 0.000000 13 C 2.706204 1.389452 0.000000 14 H 3.056595 1.075853 2.121341 0.000000 15 H 3.757231 2.130331 1.076001 2.437619 0.000000 16 H 2.556621 2.127253 1.074228 3.056310 1.801369 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 0.974996 1.207112 0.257464 2 1 0 1.298148 2.127366 -0.196928 3 1 0 0.820509 1.277870 1.318164 4 6 0 1.412545 0.001645 -0.277332 5 6 0 0.978474 -1.205411 0.256088 6 1 0 1.804756 0.002822 -1.279150 7 1 0 1.303119 -2.124147 -0.200363 8 1 0 0.824282 -1.278826 1.316649 9 6 0 -0.975925 -1.207179 -0.256048 10 1 0 -1.299034 -2.126675 0.199978 11 1 0 -0.821224 -1.280282 -1.316563 12 6 0 -1.412747 -0.001096 0.277335 13 6 0 -0.977402 1.205161 -0.257450 14 1 0 -1.804944 -0.000705 1.279154 15 1 0 -1.302303 2.124847 0.196856 16 1 0 -0.822959 1.276338 -1.318133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906802 4.0347107 2.4718381 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 231.7675826927 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000031 0.000261 0.001202 Ang= 0.14 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) = -231.619322256 A.U. after 10 cycles NFock= 10 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 -0.000098301 -0.000066762 -0.000011164 2 1 0.000019922 0.000009590 -0.000006165 3 1 0.000020380 -0.000018411 0.000032493 4 6 -0.000047550 -0.000015895 -0.000101555 5 6 0.000193764 0.000060282 0.000050150 6 1 -0.000004844 -0.000003075 -0.000009418 7 1 -0.000007415 -0.000021183 0.000006117 8 1 0.000027940 0.000002299 0.000038624 9 6 -0.000240170 -0.000075863 0.000005729 10 1 0.000037626 0.000010136 0.000005712 11 1 -0.000036020 -0.000014972 0.000068771 12 6 0.000089653 0.000077803 -0.000123914 13 6 0.000098541 0.000060987 0.000046999 14 1 -0.000013478 0.000000529 -0.000010855 15 1 -0.000020508 -0.000017929 -0.000006782 16 1 -0.000019541 0.000012463 0.000015256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240170 RMS 0.000063616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113364 RMS 0.000025719 Search for a saddle point. Step number 14 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05309 0.00011 0.01218 0.01288 0.01445 Eigenvalues --- 0.01575 0.01683 0.02265 0.02387 0.02530 Eigenvalues --- 0.02805 0.02935 0.03028 0.03443 0.03675 Eigenvalues --- 0.03994 0.04330 0.04843 0.06377 0.07276 Eigenvalues --- 0.07665 0.07718 0.08416 0.09067 0.13945 Eigenvalues --- 0.14254 0.14461 0.17600 0.25956 0.28800 Eigenvalues --- 0.30910 0.35179 0.38635 0.39083 0.39574 Eigenvalues --- 0.40209 0.40278 0.40314 0.40379 0.44177 Eigenvalues --- 0.47588 0.54762 Eigenvectors required to have negative eigenvalues: A16 A17 A24 A19 A5 1 0.22504 -0.21873 -0.20735 0.20195 -0.19763 A34 A7 A30 D22 D33 1 0.19706 0.19676 -0.19578 0.19497 0.19307 RFO step: Lambda0=4.679324117D-07 Lambda=-2.33935360D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05100094 RMS(Int)= 0.00172475 Iteration 2 RMS(Cart)= 0.00218844 RMS(Int)= 0.00067688 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00067688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00100 0.00100 2.03434 R2 2.02999 0.00001 0.00000 0.00103 0.00081 2.03080 R3 2.62570 0.00003 0.00000 0.00189 0.00173 2.62743 R4 4.51954 -0.00002 0.00000 -0.01840 -0.01827 4.50127 R5 4.51970 -0.00002 0.00000 -0.01733 -0.01721 4.50248 R6 2.62525 -0.00010 0.00000 0.00249 0.00259 2.62784 R7 2.03308 0.00000 0.00000 0.00058 0.00058 2.03365 R8 2.03338 -0.00002 0.00000 -0.00085 -0.00085 2.03253 R9 2.02999 -0.00003 0.00000 -0.00183 -0.00157 2.02842 R10 4.51868 0.00008 0.00000 0.01107 0.01100 4.52968 R11 4.51927 0.00007 0.00000 0.02735 0.02716 4.54643 R12 2.03339 -0.00001 0.00000 -0.00032 -0.00032 2.03307 R13 2.03000 -0.00003 0.00000 0.00112 0.00120 2.03120 R14 2.62526 -0.00011 0.00000 0.00520 0.00538 2.63064 R15 2.62568 0.00005 0.00000 0.00411 0.00402 2.62971 R16 2.03307 0.00000 0.00000 0.00010 0.00010 2.03316 R17 2.03335 0.00000 0.00000 0.00125 0.00125 2.03459 R18 2.03000 0.00001 0.00000 0.00331 0.00317 2.03317 A1 1.98650 0.00000 0.00000 0.00371 0.00363 1.99013 A2 2.07703 0.00000 0.00000 -0.00156 -0.00105 2.07598 A3 1.49353 -0.00001 0.00000 -0.04358 -0.04313 1.45041 A4 2.07428 -0.00001 0.00000 -0.00914 -0.00933 2.06496 A5 2.14180 0.00003 0.00000 0.01289 0.01264 2.15444 A6 1.57908 0.00000 0.00000 0.03924 0.03829 1.61737 A7 0.99515 -0.00003 0.00000 -0.01706 -0.01808 0.97707 A8 2.10323 -0.00001 0.00000 -0.00973 -0.01056 2.09267 A9 2.06265 0.00001 0.00000 -0.00039 -0.00025 2.06240 A10 2.06281 0.00000 0.00000 0.00331 0.00356 2.06637 A11 2.07683 0.00000 0.00000 0.01493 0.01525 2.09208 A12 2.07524 0.00001 0.00000 -0.02543 -0.02430 2.05094 A13 1.58064 -0.00001 0.00000 -0.05859 -0.05908 1.52156 A14 1.98642 0.00000 0.00000 0.00881 0.00779 1.99421 A15 1.49207 0.00001 0.00000 0.03000 0.03047 1.52253 A16 2.14022 -0.00002 0.00000 0.04251 0.04043 2.18066 A17 0.99649 0.00001 0.00000 -0.03053 -0.03233 0.96416 A18 1.49245 0.00000 0.00000 0.02837 0.02884 1.52128 A19 2.13979 0.00000 0.00000 0.02897 0.02662 2.16641 A20 1.58101 -0.00003 0.00000 -0.06963 -0.06989 1.51112 A21 1.98612 0.00001 0.00000 0.01316 0.01216 1.99828 A22 2.07686 0.00001 0.00000 0.01139 0.01161 2.08847 A23 2.07533 0.00000 0.00000 -0.01253 -0.01163 2.06370 A24 0.99675 0.00001 0.00000 -0.02314 -0.02491 0.97184 A25 2.10297 0.00003 0.00000 -0.00591 -0.00651 2.09646 A26 2.06288 -0.00001 0.00000 0.00476 0.00508 2.06796 A27 2.06270 -0.00001 0.00000 0.00026 0.00037 2.06307 A28 1.57916 0.00000 0.00000 0.03377 0.03255 1.61172 A29 1.49357 -0.00001 0.00000 -0.04810 -0.04769 1.44588 A30 2.14169 0.00004 0.00000 0.01079 0.01046 2.15215 A31 2.07707 0.00000 0.00000 -0.00312 -0.00264 2.07443 A32 2.07442 -0.00002 0.00000 0.00117 0.00107 2.07550 A33 1.98632 0.00001 0.00000 0.00092 0.00085 1.98717 A34 0.99522 -0.00004 0.00000 -0.01646 -0.01746 0.97776 D1 1.82557 0.00001 0.00000 -0.00986 -0.00943 1.81614 D2 -1.87409 -0.00002 0.00000 -0.02228 -0.02111 -1.89520 D3 0.07044 0.00000 0.00000 0.03750 0.03767 0.10811 D4 -3.10312 -0.00002 0.00000 0.03218 0.03282 -3.07030 D5 -0.31635 -0.00002 0.00000 0.01154 0.01168 -0.30467 D6 0.62554 0.00000 0.00000 0.04375 0.04378 0.66931 D7 -2.87088 0.00001 0.00000 0.02311 0.02263 -2.84824 D8 -1.61609 -0.00003 0.00000 0.00418 0.00473 -1.61136 D9 1.17068 -0.00002 0.00000 -0.01646 -0.01641 1.15427 D10 -2.17450 -0.00001 0.00000 -0.06132 -0.06165 -2.23615 D11 -0.15734 -0.00001 0.00000 -0.08340 -0.08381 -0.24115 D12 2.03071 -0.00001 0.00000 -0.05792 -0.05785 1.97286 D13 2.03091 -0.00002 0.00000 -0.04988 -0.04994 1.98097 D14 -2.17427 -0.00002 0.00000 -0.05424 -0.05459 -2.22887 D15 -0.15733 -0.00001 0.00000 -0.08321 -0.08350 -0.24083 D16 3.10149 0.00000 0.00000 0.02724 0.02623 3.12772 D17 -0.62596 0.00002 0.00000 0.02700 0.02631 -0.59965 D18 1.61527 -0.00001 0.00000 0.02601 0.02576 1.64103 D19 0.31475 -0.00001 0.00000 0.04862 0.04818 0.36294 D20 2.87049 0.00001 0.00000 0.04838 0.04826 2.91875 D21 -1.17147 -0.00002 0.00000 0.04739 0.04772 -1.12376 D22 1.87368 -0.00001 0.00000 -0.00891 -0.01031 1.86337 D23 -1.82489 0.00001 0.00000 -0.00640 -0.00705 -1.83194 D24 -0.07265 0.00001 0.00000 0.06358 0.06453 -0.00812 D25 -2.02749 -0.00002 0.00000 -0.08389 -0.08352 -2.11101 D26 2.17800 -0.00002 0.00000 -0.10286 -0.10202 2.07598 D27 0.16228 -0.00002 0.00000 -0.14291 -0.14420 0.01808 D28 2.17776 -0.00001 0.00000 -0.10288 -0.10217 2.07558 D29 0.16224 -0.00002 0.00000 -0.14410 -0.14431 0.01793 D30 -2.02775 0.00000 0.00000 -0.08650 -0.08625 -2.11400 D31 -0.07262 0.00001 0.00000 0.06464 0.06463 -0.00799 D32 -1.82489 0.00000 0.00000 0.00133 0.00060 -1.82429 D33 1.87398 -0.00004 0.00000 -0.02369 -0.02504 1.84893 D34 1.61501 0.00000 0.00000 0.02440 0.02403 1.63904 D35 -1.17132 -0.00002 0.00000 0.02705 0.02722 -1.14410 D36 3.10188 -0.00002 0.00000 0.01778 0.01675 3.11863 D37 0.31555 -0.00004 0.00000 0.02043 0.01994 0.33549 D38 -0.62599 0.00002 0.00000 0.04410 0.04338 -0.58261 D39 2.87087 0.00001 0.00000 0.04675 0.04657 2.91744 D40 -1.61574 -0.00004 0.00000 -0.00028 0.00002 -1.61572 D41 -3.10286 -0.00002 0.00000 0.03587 0.03644 -3.06642 D42 0.62587 -0.00001 0.00000 0.03745 0.03748 0.66334 D43 1.17063 -0.00003 0.00000 -0.00204 -0.00223 1.16840 D44 -0.31649 -0.00001 0.00000 0.03411 0.03420 -0.28229 D45 -2.87095 0.00001 0.00000 0.03570 0.03523 -2.83572 D46 0.07043 0.00000 0.00000 0.03730 0.03733 0.10777 D47 -1.87425 0.00000 0.00000 -0.02209 -0.02104 -1.89529 D48 1.82541 0.00002 0.00000 -0.01926 -0.01892 1.80649 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.185776 0.001800 NO RMS Displacement 0.051712 0.001200 NO Predicted change in Energy=-1.719667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275250 -0.547444 1.003433 2 1 0 1.314325 0.016666 1.919490 3 1 0 1.798269 -1.485338 1.044486 4 6 0 1.241068 0.136122 -0.206821 5 6 0 1.104691 -0.568986 -1.397609 6 1 0 0.969410 1.177362 -0.194638 7 1 0 1.065436 -0.038765 -2.332579 8 1 0 1.568508 -1.535133 -1.457635 9 6 0 -0.799690 -1.160529 -1.258847 10 1 0 -0.904093 -1.659861 -2.206069 11 1 0 -1.254771 -0.187724 -1.215372 12 6 0 -0.735732 -1.910756 -0.087977 13 6 0 -0.573239 -1.276314 1.139857 14 1 0 -0.478640 -2.953022 -0.159768 15 1 0 -0.455983 -1.878690 2.024499 16 1 0 -1.077504 -0.341872 1.313382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076526 0.000000 3 H 1.074653 1.804398 0.000000 4 C 1.390376 2.130923 2.122586 0.000000 5 C 2.407188 3.374919 2.698996 1.390594 0.000000 6 H 2.122232 2.436333 3.051623 1.076163 2.124894 7 H 3.381087 4.259708 3.746223 2.140159 1.075568 8 H 2.668030 3.725274 2.513141 2.113018 1.073391 9 C 3.130361 3.994580 3.487153 2.636808 1.998960 10 H 4.035828 4.975174 4.230760 3.438643 2.424629 11 H 3.384302 4.058249 4.013952 2.711321 2.397004 12 C 2.663427 3.456532 2.807956 2.848082 2.627286 13 C 1.991676 2.417130 2.382611 2.664624 3.123218 14 H 3.196244 4.044390 2.964564 3.535876 3.118143 15 H 2.410801 2.595649 2.489339 3.452280 3.982693 16 H 2.381970 2.493343 3.106428 2.813410 3.487553 6 7 8 9 10 6 H 0.000000 7 H 2.461499 0.000000 8 H 3.051509 1.804917 0.000000 9 C 3.118973 2.426922 2.405869 0.000000 10 H 3.950406 2.554017 2.586400 1.075854 0.000000 11 H 2.802202 2.579477 3.137691 1.074867 1.808769 12 C 3.529215 3.433190 2.706765 1.392072 2.139534 13 C 3.190794 4.034178 3.376541 2.412149 3.384050 14 H 4.377001 3.949453 2.808146 2.126988 2.457768 15 H 4.036802 4.968317 4.042506 3.378498 4.259858 16 H 2.961766 4.239941 4.012953 2.713622 3.762141 11 12 13 14 15 11 H 0.000000 12 C 2.123502 0.000000 13 C 2.682651 1.391581 0.000000 14 H 3.059993 1.075904 2.123517 0.000000 15 H 3.740881 2.131160 1.076661 2.434281 0.000000 16 H 2.539642 2.131200 1.075907 3.057273 1.803825 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 1.036756 1.152799 0.221980 2 1 0 1.386205 2.039301 -0.278928 3 1 0 0.941355 1.260804 1.286927 4 6 0 1.393504 -0.091600 -0.285312 5 6 0 0.884362 -1.248465 0.294507 6 1 0 1.754833 -0.142882 -1.297705 7 1 0 1.150547 -2.210382 -0.106377 8 1 0 0.724153 -1.241985 1.355855 9 6 0 -1.022821 -1.147074 -0.295593 10 1 0 -1.389815 -2.070347 0.117137 11 1 0 -0.851638 -1.170107 -1.356491 12 6 0 -1.392451 0.062520 0.285889 13 6 0 -0.901495 1.260936 -0.223285 14 1 0 -1.766382 0.053847 1.294685 15 1 0 -1.143786 2.179122 0.284089 16 1 0 -0.792598 1.367933 -1.288306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879060 4.1219282 2.5133396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6977763944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.000144 -0.001774 0.028357 Ang= 3.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.618331240 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000523467 0.001673425 -0.000226954 2 1 0.001858123 -0.000071434 -0.000461997 3 1 -0.000879302 -0.000496444 0.000816272 4 6 0.001623342 0.002893755 -0.001233988 5 6 0.001558770 0.004834853 0.002787638 6 1 0.000591025 -0.000033715 -0.000499437 7 1 0.000740796 0.000792238 0.000335667 8 1 -0.000949092 -0.001262628 -0.002348183 9 6 0.001946026 -0.005026924 0.004021219 10 1 -0.001304008 -0.000386075 0.000581288 11 1 0.000132648 -0.000528438 -0.001653029 12 6 -0.005050988 -0.000308692 -0.000487119 13 6 0.000602871 -0.001668109 -0.000333633 14 1 -0.000043450 0.000274183 -0.000595059 15 1 -0.002459477 -0.000149417 -0.000245421 16 1 0.001109252 -0.000536577 -0.000457265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050988 RMS 0.001781419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290191 RMS 0.001263885 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05288 0.00323 0.01201 0.01284 0.01440 Eigenvalues --- 0.01568 0.01670 0.02232 0.02428 0.02509 Eigenvalues --- 0.02874 0.02955 0.03025 0.03525 0.03800 Eigenvalues --- 0.04086 0.04324 0.04845 0.06356 0.07240 Eigenvalues --- 0.07645 0.07665 0.09039 0.09328 0.13865 Eigenvalues --- 0.14176 0.14427 0.17891 0.25643 0.28548 Eigenvalues --- 0.30901 0.35191 0.38632 0.39083 0.39648 Eigenvalues --- 0.40209 0.40278 0.40313 0.40383 0.44157 Eigenvalues --- 0.47583 0.54778 Eigenvectors required to have negative eigenvalues: A16 A17 A24 A34 A7 1 0.22256 -0.21600 -0.20446 0.20073 0.20009 A5 A30 A19 D33 D22 1 -0.19942 -0.19811 0.19775 0.18794 0.18662 RFO step: Lambda0=2.982963056D-05 Lambda=-1.90994947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03809331 RMS(Int)= 0.00093955 Iteration 2 RMS(Cart)= 0.00106405 RMS(Int)= 0.00035152 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00035152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 -0.00036 0.00000 -0.00057 -0.00057 2.03377 R2 2.03080 0.00072 0.00000 0.00037 0.00028 2.03108 R3 2.62743 0.00137 0.00000 -0.00065 -0.00076 2.62667 R4 4.50127 0.00112 0.00000 0.01604 0.01610 4.51737 R5 4.50248 0.00155 0.00000 0.01261 0.01262 4.51510 R6 2.62784 -0.00092 0.00000 -0.00219 -0.00218 2.62566 R7 2.03365 -0.00019 0.00000 -0.00056 -0.00056 2.03309 R8 2.03253 0.00007 0.00000 0.00064 0.00064 2.03317 R9 2.02842 0.00244 0.00000 0.00126 0.00139 2.02981 R10 4.52968 0.00054 0.00000 -0.00435 -0.00431 4.52537 R11 4.54643 0.00078 0.00000 -0.02106 -0.02116 4.52528 R12 2.03307 -0.00021 0.00000 -0.00011 -0.00011 2.03296 R13 2.03120 0.00129 0.00000 -0.00143 -0.00145 2.02976 R14 2.63064 -0.00262 0.00000 -0.00611 -0.00600 2.62464 R15 2.62971 -0.00028 0.00000 -0.00394 -0.00395 2.62575 R16 2.03316 -0.00024 0.00000 -0.00019 -0.00019 2.03297 R17 2.03459 -0.00039 0.00000 -0.00090 -0.00090 2.03369 R18 2.03317 -0.00014 0.00000 -0.00252 -0.00259 2.03058 A1 1.99013 -0.00070 0.00000 -0.00655 -0.00653 1.98361 A2 2.07598 -0.00102 0.00000 -0.00333 -0.00311 2.07287 A3 1.45041 0.00159 0.00000 0.03301 0.03324 1.48364 A4 2.06496 0.00185 0.00000 0.01579 0.01566 2.08061 A5 2.15444 -0.00257 0.00000 -0.02249 -0.02238 2.13206 A6 1.61737 0.00032 0.00000 -0.02015 -0.02061 1.59676 A7 0.97707 0.00238 0.00000 0.02486 0.02447 1.00154 A8 2.09267 -0.00138 0.00000 0.01009 0.00959 2.10225 A9 2.06240 0.00075 0.00000 -0.00113 -0.00100 2.06140 A10 2.06637 0.00042 0.00000 -0.00401 -0.00386 2.06251 A11 2.09208 -0.00085 0.00000 -0.01185 -0.01172 2.08036 A12 2.05094 0.00095 0.00000 0.01867 0.01928 2.07022 A13 1.52156 0.00146 0.00000 0.04229 0.04207 1.56363 A14 1.99421 0.00000 0.00000 -0.00557 -0.00609 1.98812 A15 1.52253 0.00131 0.00000 -0.01645 -0.01627 1.50626 A16 2.18066 -0.00329 0.00000 -0.03414 -0.03506 2.14560 A17 0.96416 0.00299 0.00000 0.03007 0.02925 0.99341 A18 1.52128 0.00103 0.00000 -0.01587 -0.01565 1.50564 A19 2.16641 -0.00272 0.00000 -0.01959 -0.02071 2.14569 A20 1.51112 0.00265 0.00000 0.05762 0.05763 1.56875 A21 1.99828 -0.00002 0.00000 -0.00838 -0.00893 1.98935 A22 2.08847 -0.00030 0.00000 -0.00772 -0.00774 2.08073 A23 2.06370 -0.00025 0.00000 0.00207 0.00246 2.06616 A24 0.97184 0.00300 0.00000 0.02233 0.02153 0.99337 A25 2.09646 -0.00105 0.00000 0.00440 0.00409 2.10055 A26 2.06796 0.00002 0.00000 -0.00486 -0.00470 2.06326 A27 2.06307 0.00078 0.00000 -0.00083 -0.00076 2.06231 A28 1.61172 0.00108 0.00000 -0.01363 -0.01427 1.59744 A29 1.44588 0.00158 0.00000 0.04094 0.04119 1.48707 A30 2.15215 -0.00237 0.00000 -0.01821 -0.01816 2.13398 A31 2.07443 -0.00077 0.00000 -0.00196 -0.00181 2.07262 A32 2.07550 0.00089 0.00000 0.00429 0.00422 2.07972 A33 1.98717 -0.00044 0.00000 -0.00582 -0.00575 1.98142 A34 0.97776 0.00251 0.00000 0.02313 0.02275 1.00051 D1 1.81614 0.00017 0.00000 0.00730 0.00765 1.82379 D2 -1.89520 0.00001 0.00000 0.01582 0.01655 -1.87865 D3 0.10811 -0.00002 0.00000 -0.01916 -0.01896 0.08915 D4 -3.07030 -0.00049 0.00000 -0.02478 -0.02440 -3.09470 D5 -0.30467 -0.00099 0.00000 -0.01124 -0.01115 -0.31582 D6 0.66931 -0.00049 0.00000 -0.03310 -0.03308 0.63624 D7 -2.84824 -0.00100 0.00000 -0.01956 -0.01982 -2.86807 D8 -1.61136 0.00152 0.00000 0.00189 0.00227 -1.60908 D9 1.15427 0.00101 0.00000 0.01542 0.01553 1.16980 D10 -2.23615 0.00017 0.00000 0.03166 0.03166 -2.20449 D11 -0.24115 -0.00004 0.00000 0.04212 0.04174 -0.19941 D12 1.97286 0.00125 0.00000 0.03319 0.03327 2.00613 D13 1.98097 0.00072 0.00000 0.02538 0.02531 2.00628 D14 -2.22887 -0.00022 0.00000 0.02413 0.02416 -2.20471 D15 -0.24083 -0.00007 0.00000 0.04146 0.04121 -0.19963 D16 3.12772 -0.00031 0.00000 -0.01838 -0.01893 3.10879 D17 -0.59965 -0.00012 0.00000 -0.01771 -0.01810 -0.61775 D18 1.64103 -0.00275 0.00000 -0.02504 -0.02507 1.61595 D19 0.36294 0.00013 0.00000 -0.03257 -0.03281 0.33013 D20 2.91875 0.00032 0.00000 -0.03190 -0.03198 2.88677 D21 -1.12376 -0.00232 0.00000 -0.03923 -0.03895 -1.16270 D22 1.86337 -0.00005 0.00000 0.00682 0.00598 1.86936 D23 -1.83194 -0.00017 0.00000 0.00479 0.00433 -1.82761 D24 -0.00812 -0.00049 0.00000 -0.04466 -0.04413 -0.05225 D25 -2.11101 -0.00005 0.00000 0.05502 0.05528 -2.05573 D26 2.07598 0.00104 0.00000 0.06910 0.06941 2.14539 D27 0.01808 0.00108 0.00000 0.09948 0.09862 0.11670 D28 2.07558 0.00099 0.00000 0.07071 0.07090 2.14649 D29 0.01793 0.00108 0.00000 0.09882 0.09877 0.11670 D30 -2.11400 0.00034 0.00000 0.05921 0.05938 -2.05462 D31 -0.00799 -0.00049 0.00000 -0.04407 -0.04427 -0.05225 D32 -1.82429 -0.00014 0.00000 -0.00304 -0.00348 -1.82777 D33 1.84893 0.00100 0.00000 0.02506 0.02429 1.87322 D34 1.63904 -0.00244 0.00000 -0.02331 -0.02345 1.61559 D35 -1.14410 -0.00183 0.00000 -0.01913 -0.01901 -1.16311 D36 3.11863 0.00032 0.00000 -0.00753 -0.00807 3.11056 D37 0.33549 0.00092 0.00000 -0.00336 -0.00363 0.33187 D38 -0.58261 -0.00080 0.00000 -0.03710 -0.03744 -0.62005 D39 2.91744 -0.00020 0.00000 -0.03293 -0.03300 2.88444 D40 -1.61572 0.00167 0.00000 0.00882 0.00905 -1.60668 D41 -3.06642 -0.00075 0.00000 -0.03049 -0.03017 -3.09659 D42 0.66334 -0.00002 0.00000 -0.02222 -0.02223 0.64111 D43 1.16840 0.00091 0.00000 0.00384 0.00381 1.17221 D44 -0.28229 -0.00151 0.00000 -0.03547 -0.03541 -0.31770 D45 -2.83572 -0.00077 0.00000 -0.02720 -0.02747 -2.86319 D46 0.10777 0.00003 0.00000 -0.01850 -0.01843 0.08934 D47 -1.89529 -0.00031 0.00000 0.01440 0.01497 -1.88032 D48 1.80649 0.00053 0.00000 0.02124 0.02146 1.82795 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.140592 0.001800 NO RMS Displacement 0.037807 0.001200 NO Predicted change in Energy=-1.014635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295980 -0.554588 1.001903 2 1 0 1.369068 -0.001790 1.922410 3 1 0 1.782503 -1.512422 1.034351 4 6 0 1.256990 0.146131 -0.197890 5 6 0 1.106955 -0.528904 -1.403031 6 1 0 1.004700 1.191523 -0.166400 7 1 0 1.048718 0.035633 -2.317078 8 1 0 1.570322 -1.491500 -1.514626 9 6 0 -0.792798 -1.200094 -1.259276 10 1 0 -0.887594 -1.726625 -2.192614 11 1 0 -1.264926 -0.235344 -1.252384 12 6 0 -0.751020 -1.923169 -0.074180 13 6 0 -0.592006 -1.269785 1.141748 14 1 0 -0.503511 -2.968885 -0.124836 15 1 0 -0.520927 -1.858042 2.040120 16 1 0 -1.065150 -0.316422 1.289616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076225 0.000000 3 H 1.074803 1.800440 0.000000 4 C 1.389974 2.128406 2.131989 0.000000 5 C 2.412487 3.377144 2.713761 1.389441 0.000000 6 H 2.121009 2.433082 3.059101 1.075866 2.121222 7 H 3.380109 4.251739 3.763907 2.132264 1.075908 8 H 2.699256 3.751393 2.557878 2.124572 1.074129 9 C 3.145251 4.028985 3.462722 2.672170 2.019956 10 H 4.043093 5.000100 4.193876 3.476403 2.456869 11 H 3.426656 4.131802 4.018321 2.759989 2.394722 12 C 2.687225 3.488960 2.795763 2.886072 2.676171 13 C 2.023748 2.462327 2.389288 2.686677 3.148217 14 H 3.215049 4.062193 2.948026 3.578829 3.190750 15 H 2.465368 2.651717 2.537087 3.490900 4.033843 16 H 2.390489 2.534726 3.099145 2.796240 3.466054 6 7 8 9 10 6 H 0.000000 7 H 2.442015 0.000000 8 H 3.055528 1.802259 0.000000 9 C 3.185155 2.457061 2.394673 0.000000 10 H 4.025160 2.621135 2.560528 1.075797 0.000000 11 H 2.892493 2.561240 3.112126 1.074102 1.802867 12 C 3.576642 3.479448 2.765837 1.388898 2.131911 13 C 3.212283 4.044697 3.432367 2.410413 3.378468 14 H 4.425542 4.030195 2.900856 2.121146 2.442628 15 H 4.061541 5.003495 4.140518 3.375326 4.250618 16 H 2.945872 4.195309 4.023716 2.711439 3.761133 11 12 13 14 15 11 H 0.000000 12 C 2.121560 0.000000 13 C 2.693466 1.389488 0.000000 14 H 3.053418 1.075801 2.121086 0.000000 15 H 3.745299 2.127780 1.076183 2.433374 0.000000 16 H 2.551127 2.130787 1.074537 3.058050 1.798896 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 0.962934 1.221880 0.246290 2 1 0 1.272734 2.139257 -0.223503 3 1 0 0.812612 1.309921 1.306881 4 6 0 1.415644 0.016325 -0.276893 5 6 0 0.993340 -1.190323 0.267355 6 1 0 1.803063 0.012938 -1.280577 7 1 0 1.332388 -2.111759 -0.172622 8 1 0 0.831561 -1.247802 1.327674 9 6 0 -0.954373 -1.217944 -0.267320 10 1 0 -1.266051 -2.150406 0.169386 11 1 0 -0.791115 -1.265546 -1.327875 12 6 0 -1.416509 -0.026521 0.276718 13 6 0 -0.999966 1.191937 -0.245324 14 1 0 -1.806666 -0.042659 1.279147 15 1 0 -1.340919 2.099222 0.222390 16 1 0 -0.854025 1.284710 -1.305854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941575 4.0228587 2.4682699 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 231.6709472321 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.000337 0.001903 -0.035537 Ang= -4.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619249878 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000544476 -0.000197809 0.000199705 2 1 -0.000218066 -0.000218259 0.000061877 3 1 -0.000002628 0.000480981 -0.000718513 4 6 -0.001106324 -0.000971879 0.000893256 5 6 -0.000279526 -0.000313157 0.000342397 6 1 0.000361376 0.000096235 -0.000061311 7 1 -0.000109945 0.000108960 0.000093712 8 1 0.000031422 -0.000052875 -0.000461778 9 6 -0.000334404 0.000504446 -0.000184955 10 1 0.000081432 -0.000075282 -0.000035475 11 1 -0.000013597 0.000188269 -0.000860881 12 6 0.001779088 0.000429470 0.000548500 13 6 -0.001009288 0.000083817 0.000839080 14 1 -0.000270342 -0.000131207 0.000030795 15 1 0.000536699 0.000152544 0.000088039 16 1 0.000009626 -0.000084253 -0.000774447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779088 RMS 0.000509567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673504 RMS 0.000249244 Search for a saddle point. Step number 16 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05316 0.00277 0.01123 0.01303 0.01446 Eigenvalues --- 0.01585 0.01700 0.02270 0.02449 0.02616 Eigenvalues --- 0.02875 0.02954 0.03059 0.03620 0.03832 Eigenvalues --- 0.04099 0.04392 0.04940 0.06397 0.07291 Eigenvalues --- 0.07702 0.07712 0.09058 0.10183 0.13905 Eigenvalues --- 0.14219 0.14465 0.18447 0.25989 0.28831 Eigenvalues --- 0.31061 0.35242 0.38643 0.39084 0.39799 Eigenvalues --- 0.40210 0.40278 0.40317 0.40382 0.44277 Eigenvalues --- 0.47590 0.54783 Eigenvectors required to have negative eigenvalues: A16 A17 A34 A7 A5 1 0.21547 -0.21065 0.20355 0.20230 -0.20181 A30 A24 A19 D33 D22 1 -0.20161 -0.20013 0.19406 0.19065 0.19001 RFO step: Lambda0=1.019362220D-06 Lambda=-3.29836834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03375270 RMS(Int)= 0.00082703 Iteration 2 RMS(Cart)= 0.00099956 RMS(Int)= 0.00034889 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00034889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00007 0.00000 -0.00065 -0.00065 2.03312 R2 2.03108 -0.00059 0.00000 -0.00280 -0.00296 2.02813 R3 2.62667 -0.00066 0.00000 -0.00327 -0.00344 2.62323 R4 4.51737 -0.00007 0.00000 0.01896 0.01894 4.53631 R5 4.51510 -0.00015 0.00000 0.01296 0.01303 4.52813 R6 2.62566 0.00013 0.00000 -0.00043 -0.00030 2.62536 R7 2.03309 0.00001 0.00000 0.00020 0.00020 2.03329 R8 2.03317 -0.00002 0.00000 0.00066 0.00066 2.03383 R9 2.02981 -0.00002 0.00000 0.00166 0.00181 2.03162 R10 4.52537 -0.00021 0.00000 0.00414 0.00413 4.52950 R11 4.52528 -0.00026 0.00000 -0.00527 -0.00534 4.51994 R12 2.03296 0.00006 0.00000 0.00140 0.00140 2.03436 R13 2.02976 0.00000 0.00000 0.00207 0.00226 2.03201 R14 2.62464 0.00067 0.00000 0.00296 0.00313 2.62777 R15 2.62575 -0.00009 0.00000 -0.00010 -0.00023 2.62552 R16 2.03297 0.00006 0.00000 0.00064 0.00064 2.03361 R17 2.03369 0.00003 0.00000 -0.00031 -0.00031 2.03338 R18 2.03058 -0.00034 0.00000 -0.00021 -0.00034 2.03024 A1 1.98361 0.00003 0.00000 0.00212 0.00179 1.98540 A2 2.07287 0.00021 0.00000 0.00580 0.00606 2.07893 A3 1.48364 -0.00010 0.00000 0.01744 0.01743 1.50108 A4 2.08061 -0.00026 0.00000 -0.01075 -0.01049 2.07012 A5 2.13206 0.00042 0.00000 0.02451 0.02421 2.15627 A6 1.59676 -0.00019 0.00000 -0.03163 -0.03191 1.56484 A7 1.00154 -0.00034 0.00000 -0.01930 -0.01999 0.98155 A8 2.10225 0.00034 0.00000 0.00477 0.00456 2.10681 A9 2.06140 -0.00003 0.00000 0.00058 0.00056 2.06196 A10 2.06251 -0.00020 0.00000 -0.00240 -0.00228 2.06023 A11 2.08036 0.00012 0.00000 -0.01158 -0.01147 2.06889 A12 2.07022 -0.00028 0.00000 0.01226 0.01245 2.08266 A13 1.56363 0.00011 0.00000 0.04282 0.04247 1.60610 A14 1.98812 0.00011 0.00000 -0.00673 -0.00697 1.98114 A15 1.50626 -0.00032 0.00000 -0.03310 -0.03260 1.47366 A16 2.14560 0.00035 0.00000 -0.00654 -0.00793 2.13767 A17 0.99341 -0.00036 0.00000 0.00031 -0.00071 0.99270 A18 1.50564 -0.00010 0.00000 -0.03040 -0.03007 1.47557 A19 2.14569 0.00036 0.00000 0.00010 -0.00131 2.14438 A20 1.56875 -0.00044 0.00000 0.02337 0.02288 1.59162 A21 1.98935 -0.00009 0.00000 -0.01321 -0.01344 1.97591 A22 2.08073 0.00011 0.00000 -0.01303 -0.01304 2.06769 A23 2.06616 0.00011 0.00000 0.02546 0.02584 2.09201 A24 0.99337 -0.00038 0.00000 -0.00385 -0.00488 0.98849 A25 2.10055 0.00037 0.00000 0.00874 0.00863 2.10917 A26 2.06326 -0.00015 0.00000 -0.00535 -0.00529 2.05796 A27 2.06231 -0.00013 0.00000 -0.00309 -0.00308 2.05922 A28 1.59744 -0.00034 0.00000 -0.03299 -0.03311 1.56433 A29 1.48707 -0.00021 0.00000 0.00165 0.00169 1.48876 A30 2.13398 0.00034 0.00000 0.02741 0.02708 2.16107 A31 2.07262 0.00020 0.00000 0.00612 0.00626 2.07889 A32 2.07972 -0.00014 0.00000 -0.01108 -0.01095 2.06877 A33 1.98142 0.00011 0.00000 0.00976 0.00959 1.99101 A34 1.00051 -0.00036 0.00000 -0.02183 -0.02247 0.97804 D1 1.82379 -0.00003 0.00000 0.00642 0.00666 1.83046 D2 -1.87865 0.00001 0.00000 0.00368 0.00435 -1.87430 D3 0.08915 -0.00015 0.00000 -0.03123 -0.03134 0.05781 D4 -3.09470 -0.00002 0.00000 -0.01217 -0.01191 -3.10661 D5 -0.31582 0.00027 0.00000 -0.00367 -0.00358 -0.31940 D6 0.63624 0.00000 0.00000 -0.00775 -0.00772 0.62852 D7 -2.86807 0.00030 0.00000 0.00075 0.00061 -2.86745 D8 -1.60908 -0.00025 0.00000 -0.00974 -0.00988 -1.61897 D9 1.16980 0.00005 0.00000 -0.00124 -0.00155 1.16825 D10 -2.20449 0.00025 0.00000 0.05097 0.05058 -2.15391 D11 -0.19941 0.00031 0.00000 0.06968 0.06989 -0.12952 D12 2.00613 0.00003 0.00000 0.04276 0.04236 2.04849 D13 2.00628 0.00003 0.00000 0.04237 0.04190 2.04818 D14 -2.20471 0.00026 0.00000 0.05116 0.05109 -2.15362 D15 -0.19963 0.00032 0.00000 0.06944 0.06976 -0.12987 D16 3.10879 0.00022 0.00000 -0.01522 -0.01559 3.09319 D17 -0.61775 0.00014 0.00000 -0.02846 -0.02878 -0.64653 D18 1.61595 0.00052 0.00000 -0.00188 -0.00217 1.61378 D19 0.33013 -0.00011 0.00000 -0.02433 -0.02449 0.30564 D20 2.88677 -0.00019 0.00000 -0.03757 -0.03768 2.84910 D21 -1.16270 0.00019 0.00000 -0.01099 -0.01107 -1.17377 D22 1.86936 0.00007 0.00000 0.01688 0.01678 1.88614 D23 -1.82761 0.00001 0.00000 0.00231 0.00235 -1.82526 D24 -0.05225 -0.00013 0.00000 -0.05057 -0.05007 -0.10231 D25 -2.05573 0.00041 0.00000 0.06728 0.06692 -1.98881 D26 2.14539 0.00028 0.00000 0.08077 0.08110 2.22649 D27 0.11670 0.00029 0.00000 0.11343 0.11313 0.22983 D28 2.14649 0.00020 0.00000 0.07682 0.07706 2.22355 D29 0.11670 0.00029 0.00000 0.11386 0.11398 0.23069 D30 -2.05462 0.00034 0.00000 0.06315 0.06300 -1.99162 D31 -0.05225 -0.00013 0.00000 -0.05093 -0.05077 -0.10302 D32 -1.82777 -0.00014 0.00000 -0.00062 -0.00054 -1.82831 D33 1.87322 -0.00038 0.00000 0.00558 0.00556 1.87877 D34 1.61559 0.00039 0.00000 0.00140 0.00120 1.61679 D35 -1.16311 0.00013 0.00000 0.00117 0.00115 -1.16195 D36 3.11056 0.00002 0.00000 -0.01976 -0.02002 3.09054 D37 0.33187 -0.00024 0.00000 -0.01999 -0.02007 0.31180 D38 -0.62005 0.00021 0.00000 -0.02544 -0.02563 -0.64568 D39 2.88444 -0.00005 0.00000 -0.02567 -0.02569 2.85876 D40 -1.60668 -0.00030 0.00000 -0.02223 -0.02229 -1.62897 D41 -3.09659 0.00014 0.00000 -0.00592 -0.00563 -3.10222 D42 0.64111 -0.00020 0.00000 -0.01783 -0.01770 0.62342 D43 1.17221 -0.00004 0.00000 -0.02246 -0.02269 1.14952 D44 -0.31770 0.00040 0.00000 -0.00615 -0.00603 -0.32373 D45 -2.86319 0.00006 0.00000 -0.01806 -0.01809 -2.88128 D46 0.08934 -0.00016 0.00000 -0.03110 -0.03127 0.05807 D47 -1.88032 0.00018 0.00000 0.00367 0.00427 -1.87605 D48 1.82795 -0.00018 0.00000 -0.00694 -0.00657 1.82138 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.117934 0.001800 NO RMS Displacement 0.033745 0.001200 NO Predicted change in Energy=-1.804483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298122 -0.584489 1.004642 2 1 0 1.390213 -0.054138 1.936183 3 1 0 1.776736 -1.545098 1.004910 4 6 0 1.254035 0.135847 -0.181166 5 6 0 1.094043 -0.512292 -1.399536 6 1 0 1.013443 1.183324 -0.129998 7 1 0 1.019133 0.083292 -2.292841 8 1 0 1.570468 -1.463145 -1.556722 9 6 0 -0.790750 -1.216647 -1.265456 10 1 0 -0.858692 -1.778947 -2.180953 11 1 0 -1.288545 -0.264793 -1.314792 12 6 0 -0.744268 -1.912168 -0.062238 13 6 0 -0.595773 -1.239356 1.144250 14 1 0 -0.484866 -2.956107 -0.093508 15 1 0 -0.526429 -1.807522 2.055402 16 1 0 -1.069566 -0.282047 1.259658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 H 1.073239 1.799898 0.000000 4 C 1.388152 2.130212 2.122632 0.000000 5 C 2.413904 3.380036 2.704463 1.389283 0.000000 6 H 2.119814 2.437698 3.052035 1.075970 2.119749 7 H 3.375968 4.247497 3.755100 2.125350 1.076255 8 H 2.721543 3.770700 2.571229 2.132852 1.075086 9 C 3.149024 4.044566 3.443025 2.680684 2.016566 10 H 4.028225 4.998335 4.141242 3.482700 2.455240 11 H 3.488958 4.217696 4.051685 2.812531 2.396907 12 C 2.659384 3.464386 2.762065 2.863865 2.669720 13 C 2.008776 2.444595 2.396183 2.658891 3.139259 14 H 3.163788 4.007118 2.883108 3.548470 3.189184 15 H 2.434932 2.600401 2.544989 3.456728 4.029907 16 H 2.400511 2.561278 3.124361 2.765815 3.435918 6 7 8 9 10 6 H 0.000000 7 H 2.426519 0.000000 8 H 3.057714 1.799252 0.000000 9 C 3.210021 2.453780 2.391849 0.000000 10 H 4.060339 2.647013 2.527886 1.076537 0.000000 11 H 2.966467 2.530439 3.109426 1.075296 1.796572 12 C 3.560366 3.473763 2.791613 1.390555 2.125981 13 C 3.175321 4.021308 3.469572 2.417687 3.378944 14 H 4.402402 4.041908 2.931608 2.119610 2.425465 15 H 4.011525 4.987099 4.190825 3.383356 4.249462 16 H 2.901272 4.137196 4.036926 2.706920 3.758056 11 12 13 14 15 11 H 0.000000 12 C 2.139854 0.000000 13 C 2.734336 1.389367 0.000000 14 H 3.062778 1.076139 2.119334 0.000000 15 H 3.784052 2.131386 1.076020 2.436964 0.000000 16 H 2.583804 2.123800 1.074356 3.053446 1.804240 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 1.048733 1.138530 0.265718 2 1 0 1.434962 2.038949 -0.178798 3 1 0 0.903381 1.208128 1.326789 4 6 0 1.403204 -0.088736 -0.277546 5 6 0 0.890999 -1.270118 0.244077 6 1 0 1.794789 -0.106086 -1.279579 7 1 0 1.153379 -2.198867 -0.232271 8 1 0 0.747383 -1.358280 1.305873 9 6 0 -1.061401 -1.142625 -0.244204 10 1 0 -1.445463 -2.024519 0.239214 11 1 0 -0.937435 -1.261159 -1.305733 12 6 0 -1.399705 0.100600 0.278847 13 6 0 -0.883257 1.268364 -0.268828 14 1 0 -1.773509 0.138076 1.287282 15 1 0 -1.134578 2.213151 0.180655 16 1 0 -0.734348 1.314519 -1.331813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782650 4.0650588 2.4804245 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 231.9663366540 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 0.000678 -0.001496 0.041751 Ang= 4.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619126393 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000381609 0.000996188 0.000523793 2 1 0.000226697 0.000350784 -0.000059324 3 1 -0.000424649 -0.001263046 0.000428386 4 6 0.000814716 0.002005579 -0.001774459 5 6 0.001129454 0.001054455 -0.001023354 6 1 -0.000229714 -0.000091710 0.000055944 7 1 0.000044968 -0.000182431 -0.000202538 8 1 -0.000642626 0.000145584 0.001032113 9 6 -0.000356594 -0.001617368 0.000213739 10 1 0.000311518 0.000062636 0.000024280 11 1 0.000903575 -0.000262094 0.002013310 12 6 -0.001583606 -0.000602289 -0.001179060 13 6 0.000672795 -0.000855283 -0.000550766 14 1 -0.000291187 0.000058490 -0.000089140 15 1 -0.001010505 -0.000129440 -0.000115742 16 1 0.000816767 0.000329946 0.000702817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013310 RMS 0.000822263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574696 RMS 0.000543108 Search for a saddle point. Step number 17 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 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05305 0.00537 0.01200 0.01303 0.01444 Eigenvalues --- 0.01584 0.01697 0.02277 0.02480 0.02613 Eigenvalues --- 0.02892 0.02943 0.03074 0.03629 0.03826 Eigenvalues --- 0.04170 0.04411 0.05042 0.06372 0.07255 Eigenvalues --- 0.07701 0.07708 0.09028 0.10478 0.13939 Eigenvalues --- 0.14261 0.14437 0.18763 0.25789 0.28678 Eigenvalues --- 0.31168 0.35187 0.38643 0.39083 0.39856 Eigenvalues --- 0.40209 0.40277 0.40320 0.40379 0.44314 Eigenvalues --- 0.47580 0.54775 Eigenvectors required to have negative eigenvalues: A16 A17 A34 A30 A7 1 0.21270 -0.20770 0.20652 -0.20565 0.20504 A5 D33 A24 D22 A19 1 -0.20451 0.19606 -0.19555 0.19424 0.18987 RFO step: Lambda0=2.323328762D-06 Lambda=-4.00319034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804526 RMS(Int)= 0.00026287 Iteration 2 RMS(Cart)= 0.00029738 RMS(Int)= 0.00012360 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00014 0.00000 0.00022 0.00022 2.03334 R2 2.02813 0.00139 0.00000 0.00232 0.00225 2.03037 R3 2.62323 0.00157 0.00000 0.00265 0.00257 2.62579 R4 4.53631 -0.00018 0.00000 -0.01621 -0.01623 4.52008 R5 4.52813 0.00030 0.00000 -0.00689 -0.00686 4.52127 R6 2.62536 -0.00024 0.00000 -0.00026 -0.00021 2.62516 R7 2.03329 -0.00004 0.00000 -0.00024 -0.00024 2.03305 R8 2.03383 0.00006 0.00000 -0.00045 -0.00045 2.03338 R9 2.03162 0.00005 0.00000 -0.00185 -0.00179 2.02983 R10 4.52950 -0.00008 0.00000 -0.00879 -0.00880 4.52070 R11 4.51994 0.00021 0.00000 0.00081 0.00080 4.52074 R12 2.03436 -0.00007 0.00000 -0.00098 -0.00098 2.03338 R13 2.03201 0.00003 0.00000 -0.00208 -0.00199 2.03002 R14 2.62777 -0.00136 0.00000 -0.00267 -0.00259 2.62518 R15 2.62552 0.00024 0.00000 0.00027 0.00022 2.62574 R16 2.03361 -0.00012 0.00000 -0.00050 -0.00050 2.03311 R17 2.03338 -0.00009 0.00000 -0.00001 -0.00001 2.03338 R18 2.03024 0.00062 0.00000 -0.00023 -0.00029 2.02995 A1 1.98540 0.00011 0.00000 0.00132 0.00123 1.98663 A2 2.07893 -0.00039 0.00000 -0.00237 -0.00228 2.07665 A3 1.50108 0.00018 0.00000 -0.00837 -0.00840 1.49267 A4 2.07012 0.00046 0.00000 0.00403 0.00408 2.07421 A5 2.15627 -0.00103 0.00000 -0.01437 -0.01438 2.14189 A6 1.56484 0.00036 0.00000 0.01546 0.01539 1.58023 A7 0.98155 0.00088 0.00000 0.01365 0.01346 0.99501 A8 2.10681 -0.00073 0.00000 -0.00371 -0.00376 2.10305 A9 2.06196 0.00011 0.00000 0.00075 0.00073 2.06269 A10 2.06023 0.00048 0.00000 0.00260 0.00264 2.06288 A11 2.06889 -0.00022 0.00000 0.00787 0.00787 2.07676 A12 2.08266 0.00064 0.00000 -0.00738 -0.00736 2.07530 A13 1.60610 -0.00032 0.00000 -0.02559 -0.02570 1.58040 A14 1.98114 -0.00017 0.00000 0.00489 0.00483 1.98598 A15 1.47366 0.00069 0.00000 0.01864 0.01886 1.49252 A16 2.13767 -0.00086 0.00000 0.00368 0.00315 2.14082 A17 0.99270 0.00095 0.00000 0.00350 0.00318 0.99589 A18 1.47557 0.00007 0.00000 0.01473 0.01487 1.49044 A19 2.14438 -0.00106 0.00000 -0.00315 -0.00370 2.14068 A20 1.59162 0.00112 0.00000 -0.00994 -0.01011 1.58151 A21 1.97591 0.00042 0.00000 0.01174 0.01169 1.98760 A22 2.06769 -0.00019 0.00000 0.00915 0.00911 2.07680 A23 2.09201 -0.00034 0.00000 -0.01790 -0.01778 2.07423 A24 0.98849 0.00107 0.00000 0.00775 0.00742 0.99591 A25 2.10917 -0.00073 0.00000 -0.00594 -0.00593 2.10324 A26 2.05796 0.00028 0.00000 0.00483 0.00483 2.06279 A27 2.05922 0.00037 0.00000 0.00344 0.00341 2.06263 A28 1.56433 0.00041 0.00000 0.01379 0.01379 1.57812 A29 1.48876 0.00065 0.00000 0.00544 0.00540 1.49416 A30 2.16107 -0.00093 0.00000 -0.01981 -0.01980 2.14127 A31 2.07889 -0.00031 0.00000 -0.00216 -0.00211 2.07677 A32 2.06877 0.00040 0.00000 0.00715 0.00714 2.07591 A33 1.99101 -0.00022 0.00000 -0.00548 -0.00548 1.98553 A34 0.97804 0.00105 0.00000 0.01763 0.01747 0.99551 D1 1.83046 -0.00013 0.00000 -0.00529 -0.00523 1.82523 D2 -1.87430 0.00005 0.00000 -0.00103 -0.00083 -1.87513 D3 0.05781 0.00014 0.00000 0.01327 0.01328 0.07109 D4 -3.10661 -0.00001 0.00000 0.00368 0.00373 -3.10288 D5 -0.31940 -0.00035 0.00000 0.00308 0.00309 -0.31630 D6 0.62852 -0.00037 0.00000 -0.00215 -0.00217 0.62634 D7 -2.86745 -0.00072 0.00000 -0.00275 -0.00281 -2.87026 D8 -1.61897 0.00043 0.00000 0.00287 0.00279 -1.61618 D9 1.16825 0.00008 0.00000 0.00226 0.00215 1.17040 D10 -2.15391 -0.00029 0.00000 -0.02153 -0.02165 -2.17556 D11 -0.12952 -0.00028 0.00000 -0.02932 -0.02929 -0.15881 D12 2.04849 0.00014 0.00000 -0.01824 -0.01840 2.03010 D13 2.04818 0.00013 0.00000 -0.01766 -0.01782 2.03036 D14 -2.15362 -0.00025 0.00000 -0.02147 -0.02143 -2.17505 D15 -0.12987 -0.00029 0.00000 -0.02900 -0.02889 -0.15876 D16 3.09319 -0.00049 0.00000 0.00766 0.00756 3.10076 D17 -0.64653 -0.00011 0.00000 0.01896 0.01886 -0.62767 D18 1.61378 -0.00110 0.00000 0.00044 0.00036 1.61414 D19 0.30564 -0.00007 0.00000 0.00863 0.00858 0.31421 D20 2.84910 0.00031 0.00000 0.01993 0.01988 2.86897 D21 -1.17377 -0.00068 0.00000 0.00141 0.00137 -1.17240 D22 1.88614 -0.00034 0.00000 -0.01215 -0.01206 1.87408 D23 -1.82526 -0.00001 0.00000 -0.00014 -0.00005 -1.82531 D24 -0.10231 0.00029 0.00000 0.02958 0.02985 -0.07246 D25 -1.98881 -0.00080 0.00000 -0.03903 -0.03920 -2.02801 D26 2.22649 -0.00060 0.00000 -0.04905 -0.04894 2.17755 D27 0.22983 -0.00068 0.00000 -0.06779 -0.06790 0.16193 D28 2.22355 -0.00035 0.00000 -0.04555 -0.04548 2.17807 D29 0.23069 -0.00071 0.00000 -0.06891 -0.06877 0.16192 D30 -1.99162 -0.00065 0.00000 -0.03581 -0.03585 -2.02747 D31 -0.10302 0.00032 0.00000 0.03052 0.03057 -0.07245 D32 -1.82831 0.00048 0.00000 0.00452 0.00464 -1.82367 D33 1.87877 0.00071 0.00000 -0.00431 -0.00415 1.87463 D34 1.61679 -0.00078 0.00000 -0.00092 -0.00097 1.61582 D35 -1.16195 -0.00063 0.00000 -0.00885 -0.00887 -1.17083 D36 3.09054 -0.00008 0.00000 0.01016 0.01013 3.10067 D37 0.31180 0.00007 0.00000 0.00223 0.00222 0.31402 D38 -0.64568 -0.00013 0.00000 0.01962 0.01955 -0.62613 D39 2.85876 0.00002 0.00000 0.01168 0.01165 2.87040 D40 -1.62897 0.00067 0.00000 0.01298 0.01293 -1.61604 D41 -3.10222 -0.00033 0.00000 -0.00110 -0.00105 -3.10327 D42 0.62342 -0.00001 0.00000 0.00154 0.00156 0.62497 D43 1.14952 0.00050 0.00000 0.02120 0.02112 1.17064 D44 -0.32373 -0.00049 0.00000 0.00711 0.00714 -0.31659 D45 -2.88128 -0.00018 0.00000 0.00976 0.00975 -2.87153 D46 0.05807 0.00016 0.00000 0.01302 0.01298 0.07105 D47 -1.87605 -0.00003 0.00000 0.00277 0.00295 -1.87310 D48 1.82138 0.00031 0.00000 0.00448 0.00462 1.82599 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.074450 0.001800 NO RMS Displacement 0.018050 0.001200 NO Predicted change in Energy=-2.047698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297543 -0.567740 1.001671 2 1 0 1.380463 -0.027751 1.928656 3 1 0 1.777924 -1.528708 1.014699 4 6 0 1.254942 0.144261 -0.190796 5 6 0 1.102081 -0.518101 -1.402288 6 1 0 1.009371 1.190876 -0.149189 7 1 0 1.034007 0.059596 -2.307521 8 1 0 1.571326 -1.475375 -1.533481 9 6 0 -0.790609 -1.210891 -1.260963 10 1 0 -0.870636 -1.752192 -2.187467 11 1 0 -1.271773 -0.250544 -1.275395 12 6 0 -0.747536 -1.921054 -0.067795 13 6 0 -0.595670 -1.256956 1.143224 14 1 0 -0.500881 -2.967506 -0.107820 15 1 0 -0.529564 -1.833400 2.049399 16 1 0 -1.063684 -0.298799 1.272899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074427 1.801711 0.000000 4 C 1.389510 2.130123 2.127334 0.000000 5 C 2.412403 3.378332 2.705534 1.389173 0.000000 6 H 2.121379 2.437253 3.056377 1.075844 2.121191 7 H 3.378425 4.251219 3.756763 2.129907 1.076018 8 H 2.706613 3.757451 2.557098 2.127468 1.074140 9 C 3.145399 4.035722 3.446304 2.676934 2.020448 10 H 4.034170 4.998361 4.161572 3.478694 2.455830 11 H 3.447757 4.165326 4.022298 2.777862 2.392253 12 C 2.675362 3.478332 2.775549 2.879335 2.677729 13 C 2.019731 2.456207 2.392555 2.677272 3.147682 14 H 3.197527 4.040897 2.919442 3.573919 3.200738 15 H 2.457224 2.631188 2.547145 3.480529 4.038121 16 H 2.391921 2.545062 3.107102 2.777541 3.448951 6 7 8 9 10 6 H 0.000000 7 H 2.436965 0.000000 8 H 3.056297 1.801107 0.000000 9 C 3.200696 2.457366 2.392270 0.000000 10 H 4.043594 2.631475 2.543129 1.076020 0.000000 11 H 2.923979 2.545210 3.106450 1.074241 1.802147 12 C 3.574556 3.480408 2.779206 1.389186 2.129948 13 C 3.199745 4.036930 3.450845 2.412518 3.378516 14 H 4.424332 4.044492 2.924553 2.121173 2.436932 15 H 4.043310 5.001094 4.168807 3.378485 4.251348 16 H 2.922161 4.165113 4.025342 2.706832 3.758158 11 12 13 14 15 11 H 0.000000 12 C 2.126905 0.000000 13 C 2.705494 1.389481 0.000000 14 H 3.056041 1.075873 2.121339 0.000000 15 H 3.756403 2.130189 1.076016 2.437338 0.000000 16 H 2.557231 2.128173 1.074205 3.056980 1.800899 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 0.961094 1.217499 0.257656 2 1 0 1.273870 2.141337 -0.196723 3 1 0 0.806056 1.286305 1.318610 4 6 0 1.412737 0.017275 -0.277339 5 6 0 0.992236 -1.194702 0.255663 6 1 0 1.805179 0.023198 -1.279035 7 1 0 1.327021 -2.109547 -0.201276 8 1 0 0.839956 -1.270567 1.316243 9 6 0 -0.962167 -1.217778 -0.256182 10 1 0 -1.273353 -2.140856 0.200885 11 1 0 -0.808028 -1.288045 -1.316982 12 6 0 -1.412423 -0.016836 0.277527 13 6 0 -0.991715 1.194559 -0.257437 14 1 0 -1.803992 -0.021086 1.279604 15 1 0 -1.327462 2.110146 0.197300 16 1 0 -0.837822 1.269012 -1.317951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904736 4.0339168 2.4715555 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 231.7567954607 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 -0.000628 0.001313 -0.040199 Ang= -4.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321296 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.000083810 -0.000054941 0.000036115 2 1 0.000047642 -0.000019694 0.000017977 3 1 -0.000091558 0.000100095 0.000047825 4 6 -0.000133830 -0.000070727 0.000074518 5 6 0.000148297 0.000155823 -0.000007935 6 1 -0.000032461 -0.000001302 -0.000004286 7 1 -0.000018862 0.000000819 0.000001836 8 1 -0.000028494 -0.000114838 0.000072169 9 6 -0.000086014 -0.000098868 0.000047935 10 1 -0.000131909 0.000069914 0.000011630 11 1 0.000032523 -0.000001949 -0.000105868 12 6 0.000013226 0.000072303 -0.000051939 13 6 0.000205089 -0.000047536 -0.000005533 14 1 -0.000005310 0.000016553 0.000024974 15 1 0.000064974 -0.000028994 -0.000015502 16 1 -0.000067121 0.000023342 -0.000143916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205089 RMS 0.000074870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127318 RMS 0.000045513 Search for a saddle point. Step number 18 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05656 0.00362 0.00767 0.01379 0.01440 Eigenvalues --- 0.01619 0.01701 0.02291 0.02446 0.02497 Eigenvalues --- 0.02860 0.02923 0.03095 0.03673 0.04043 Eigenvalues --- 0.04266 0.04995 0.06342 0.06739 0.07356 Eigenvalues --- 0.07699 0.07762 0.09107 0.10543 0.13963 Eigenvalues --- 0.14339 0.14432 0.19070 0.26092 0.28795 Eigenvalues --- 0.31624 0.35337 0.38648 0.39084 0.39929 Eigenvalues --- 0.40211 0.40282 0.40325 0.40382 0.44359 Eigenvalues --- 0.47593 0.54802 Eigenvectors required to have negative eigenvalues: A16 A17 A34 A30 D33 1 -0.22281 0.21498 -0.20075 0.20065 -0.19857 A24 R10 A7 D22 A5 1 0.19765 0.19655 -0.19236 -0.19193 0.19012 RFO step: Lambda0=2.789357560D-07 Lambda=-2.88424436D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204022 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00001 0.00000 0.00006 0.00006 2.03339 R2 2.03037 -0.00008 0.00000 -0.00038 -0.00037 2.03000 R3 2.62579 -0.00004 0.00000 -0.00050 -0.00050 2.62529 R4 4.52008 -0.00003 0.00000 -0.00063 -0.00063 4.51944 R5 4.52127 -0.00009 0.00000 -0.00193 -0.00193 4.51934 R6 2.62516 0.00001 0.00000 0.00040 0.00040 2.62556 R7 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 R8 2.03338 0.00000 0.00000 -0.00004 -0.00004 2.03334 R9 2.02983 0.00006 0.00000 0.00022 0.00022 2.03005 R10 4.52070 0.00002 0.00000 0.00150 0.00150 4.52220 R11 4.52074 0.00006 0.00000 0.00163 0.00163 4.52236 R12 2.03338 -0.00004 0.00000 -0.00006 -0.00006 2.03332 R13 2.03002 -0.00003 0.00000 -0.00015 -0.00015 2.02987 R14 2.62518 -0.00006 0.00000 0.00024 0.00024 2.62542 R15 2.62574 -0.00004 0.00000 -0.00059 -0.00059 2.62515 R16 2.03311 -0.00002 0.00000 -0.00004 -0.00004 2.03307 R17 2.03338 0.00001 0.00000 -0.00002 -0.00002 2.03336 R18 2.02995 0.00004 0.00000 0.00020 0.00020 2.03015 A1 1.98663 -0.00004 0.00000 -0.00065 -0.00065 1.98598 A2 2.07665 0.00002 0.00000 0.00014 0.00014 2.07679 A3 1.49267 0.00005 0.00000 0.00066 0.00066 1.49333 A4 2.07421 0.00002 0.00000 0.00100 0.00100 2.07521 A5 2.14189 0.00004 0.00000 -0.00176 -0.00176 2.14014 A6 1.58023 -0.00008 0.00000 0.00022 0.00022 1.58045 A7 0.99501 -0.00001 0.00000 0.00156 0.00156 0.99657 A8 2.10305 0.00003 0.00000 0.00055 0.00055 2.10360 A9 2.06269 0.00001 0.00000 0.00002 0.00002 2.06271 A10 2.06288 -0.00004 0.00000 -0.00032 -0.00032 2.06256 A11 2.07676 0.00001 0.00000 -0.00018 -0.00018 2.07658 A12 2.07530 0.00000 0.00000 -0.00012 -0.00012 2.07518 A13 1.58040 0.00002 0.00000 -0.00074 -0.00074 1.57966 A14 1.98598 0.00003 0.00000 0.00027 0.00027 1.98624 A15 1.49252 -0.00004 0.00000 -0.00003 -0.00003 1.49249 A16 2.14082 -0.00004 0.00000 0.00082 0.00082 2.14163 A17 0.99589 0.00002 0.00000 -0.00076 -0.00076 0.99513 A18 1.49044 0.00010 0.00000 0.00172 0.00172 1.49215 A19 2.14068 -0.00001 0.00000 0.00093 0.00093 2.14162 A20 1.58151 -0.00010 0.00000 -0.00265 -0.00265 1.57886 A21 1.98760 -0.00009 0.00000 -0.00127 -0.00127 1.98633 A22 2.07680 0.00003 0.00000 -0.00003 -0.00003 2.07678 A23 2.07423 0.00007 0.00000 0.00133 0.00133 2.07556 A24 0.99591 0.00003 0.00000 -0.00072 -0.00072 0.99519 A25 2.10324 0.00001 0.00000 -0.00006 -0.00006 2.10318 A26 2.06279 0.00002 0.00000 -0.00003 -0.00003 2.06276 A27 2.06263 -0.00002 0.00000 0.00021 0.00021 2.06284 A28 1.57812 0.00013 0.00000 0.00314 0.00313 1.58126 A29 1.49416 -0.00007 0.00000 -0.00187 -0.00187 1.49230 A30 2.14127 0.00001 0.00000 -0.00115 -0.00115 2.14012 A31 2.07677 0.00001 0.00000 0.00029 0.00029 2.07706 A32 2.07591 -0.00012 0.00000 -0.00178 -0.00178 2.07413 A33 1.98553 0.00008 0.00000 0.00144 0.00144 1.98698 A34 0.99551 -0.00003 0.00000 0.00102 0.00102 0.99653 D1 1.82523 0.00005 0.00000 0.00054 0.00054 1.82578 D2 -1.87513 0.00006 0.00000 0.00141 0.00142 -1.87371 D3 0.07109 -0.00001 0.00000 0.00115 0.00115 0.07224 D4 -3.10288 0.00001 0.00000 0.00078 0.00079 -3.10210 D5 -0.31630 0.00002 0.00000 0.00151 0.00151 -0.31479 D6 0.62634 0.00002 0.00000 0.00010 0.00010 0.62644 D7 -2.87026 0.00003 0.00000 0.00083 0.00082 -2.86944 D8 -1.61618 0.00002 0.00000 0.00165 0.00165 -1.61452 D9 1.17040 0.00003 0.00000 0.00238 0.00238 1.17278 D10 -2.17556 0.00003 0.00000 -0.00184 -0.00183 -2.17740 D11 -0.15881 0.00002 0.00000 -0.00256 -0.00256 -0.16137 D12 2.03010 0.00001 0.00000 -0.00194 -0.00194 2.02816 D13 2.03036 -0.00002 0.00000 -0.00293 -0.00293 2.02742 D14 -2.17505 -0.00002 0.00000 -0.00284 -0.00285 -2.17790 D15 -0.15876 0.00003 0.00000 -0.00262 -0.00262 -0.16137 D16 3.10076 0.00003 0.00000 0.00113 0.00113 3.10188 D17 -0.62767 0.00010 0.00000 0.00115 0.00115 -0.62652 D18 1.61414 0.00007 0.00000 0.00157 0.00157 1.61571 D19 0.31421 0.00001 0.00000 0.00034 0.00034 0.31455 D20 2.86897 0.00008 0.00000 0.00036 0.00036 2.86933 D21 -1.17240 0.00004 0.00000 0.00078 0.00077 -1.17162 D22 1.87408 -0.00001 0.00000 0.00050 0.00050 1.87458 D23 -1.82531 0.00005 0.00000 0.00038 0.00038 -1.82493 D24 -0.07246 0.00000 0.00000 0.00100 0.00100 -0.07146 D25 -2.02801 0.00002 0.00000 -0.00182 -0.00182 -2.02983 D26 2.17755 0.00001 0.00000 -0.00170 -0.00170 2.17585 D27 0.16193 0.00001 0.00000 -0.00218 -0.00218 0.15975 D28 2.17807 -0.00003 0.00000 -0.00234 -0.00234 2.17573 D29 0.16192 0.00001 0.00000 -0.00217 -0.00217 0.15975 D30 -2.02747 0.00000 0.00000 -0.00220 -0.00220 -2.02967 D31 -0.07245 -0.00001 0.00000 0.00098 0.00098 -0.07147 D32 -1.82367 -0.00006 0.00000 -0.00088 -0.00088 -1.82455 D33 1.87463 -0.00009 0.00000 -0.00088 -0.00088 1.87374 D34 1.61582 -0.00002 0.00000 0.00055 0.00055 1.61637 D35 -1.17083 -0.00003 0.00000 0.00012 0.00012 -1.17071 D36 3.10067 0.00004 0.00000 0.00105 0.00105 3.10172 D37 0.31402 0.00003 0.00000 0.00062 0.00062 0.31463 D38 -0.62613 0.00003 0.00000 0.00069 0.00069 -0.62544 D39 2.87040 0.00002 0.00000 0.00026 0.00026 2.87066 D40 -1.61604 -0.00003 0.00000 0.00001 0.00001 -1.61603 D41 -3.10327 -0.00002 0.00000 0.00042 0.00042 -3.10285 D42 0.62497 0.00002 0.00000 0.00004 0.00004 0.62501 D43 1.17064 -0.00001 0.00000 0.00039 0.00040 1.17104 D44 -0.31659 0.00000 0.00000 0.00080 0.00080 -0.31579 D45 -2.87153 0.00003 0.00000 0.00042 0.00042 -2.87111 D46 0.07105 -0.00001 0.00000 0.00118 0.00118 0.07223 D47 -1.87310 -0.00010 0.00000 -0.00081 -0.00081 -1.87391 D48 1.82599 -0.00005 0.00000 -0.00087 -0.00087 1.82513 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006798 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-1.302336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298038 -0.565756 1.002676 2 1 0 1.380200 -0.024254 1.928881 3 1 0 1.778552 -1.526396 1.018296 4 6 0 1.254939 0.144080 -0.190754 5 6 0 1.102089 -0.519816 -1.401650 6 1 0 1.009644 1.190835 -0.150820 7 1 0 1.034756 0.056933 -2.307517 8 1 0 1.570844 -1.477664 -1.531339 9 6 0 -0.791783 -1.209360 -1.261005 10 1 0 -0.873561 -1.749368 -2.188072 11 1 0 -1.272169 -0.248707 -1.274931 12 6 0 -0.747550 -1.921211 -0.068739 13 6 0 -0.594705 -1.258828 1.142739 14 1 0 -0.501208 -2.967650 -0.110490 15 1 0 -0.527289 -1.836202 2.048216 16 1 0 -1.063493 -0.300922 1.272341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 H 1.074229 1.801189 0.000000 4 C 1.389244 2.129995 2.127549 0.000000 5 C 2.412734 3.378663 2.706832 1.389385 0.000000 6 H 2.121164 2.436987 3.056370 1.075854 2.121191 7 H 3.378525 4.251234 3.757817 2.129967 1.075997 8 H 2.706885 3.757907 2.558545 2.127678 1.074254 9 C 3.147352 4.036999 3.449977 2.676996 2.020397 10 H 4.037034 5.000476 4.167039 3.479215 2.456309 11 H 3.448764 4.165316 4.024708 2.777768 2.393044 12 C 2.677614 3.480841 2.778257 2.879284 2.676139 13 C 2.020505 2.458138 2.391532 2.677226 3.146293 14 H 3.200862 4.045035 2.923811 3.573983 3.198366 15 H 2.457439 2.633612 2.544331 3.480063 4.036003 16 H 2.391586 2.545433 3.105406 2.777373 3.447882 6 7 8 9 10 6 H 0.000000 7 H 2.436741 0.000000 8 H 3.056414 1.801341 0.000000 9 C 3.199779 2.456609 2.393131 0.000000 10 H 4.042481 2.630336 2.545631 1.075988 0.000000 11 H 2.922769 2.545890 3.107862 1.074159 1.801304 12 C 3.574815 3.478763 2.776848 1.389311 2.130018 13 C 3.201263 4.036166 3.447925 2.412317 3.378267 14 H 4.424624 4.041561 2.921005 2.121250 2.437048 15 H 4.044858 4.999635 4.164604 3.378436 4.251303 16 H 2.923803 4.164864 4.023068 2.704982 3.756132 11 12 13 14 15 11 H 0.000000 12 C 2.127768 0.000000 13 C 2.706369 1.389170 0.000000 14 H 3.056625 1.075853 2.121178 0.000000 15 H 3.757432 2.130080 1.076008 2.437389 0.000000 16 H 2.556339 2.126889 1.074311 3.056112 1.801827 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 0.983679 1.201625 0.255662 2 1 0 1.312820 2.118784 -0.200754 3 1 0 0.830006 1.276199 1.316224 4 6 0 1.412724 -0.007492 -0.277213 5 6 0 0.970227 -1.211071 0.257561 6 1 0 1.805623 -0.010528 -1.278753 7 1 0 1.289104 -2.132382 -0.197711 8 1 0 0.815819 -1.282306 1.318271 9 6 0 -0.983356 -1.201110 -0.257627 10 1 0 -1.311287 -2.119133 0.197834 11 1 0 -0.829656 -1.273986 -1.318232 12 6 0 -1.412560 0.006980 0.277620 13 6 0 -0.970957 1.211174 -0.255949 14 1 0 -1.804328 0.008279 1.279607 15 1 0 -1.290103 2.132117 0.199906 16 1 0 -0.816539 1.282319 -1.316721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903641 4.0332932 2.4712247 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 231.7501035997 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000187 -0.000004 0.008712 Ang= 1.00 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) = -231.619321582 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143366 -0.000087114 -0.000015678 2 1 -0.000066072 -0.000007496 -0.000005717 3 1 0.000011933 -0.000015142 -0.000065263 4 6 -0.000050379 -0.000025614 -0.000028628 5 6 -0.000030987 0.000128933 -0.000009194 6 1 -0.000045641 -0.000009423 0.000007051 7 1 0.000043956 0.000006609 -0.000017477 8 1 -0.000076902 -0.000030802 0.000055361 9 6 0.000221565 -0.000169792 -0.000079361 10 1 -0.000061028 -0.000011587 -0.000007173 11 1 0.000019591 0.000065992 0.000071860 12 6 0.000032702 -0.000000268 0.000004721 13 6 -0.000154788 0.000169269 0.000034872 14 1 0.000004501 0.000004233 -0.000016525 15 1 0.000008535 0.000045632 -0.000000749 16 1 -0.000000350 -0.000063429 0.000071899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221565 RMS 0.000070445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104384 RMS 0.000034820 Search for a saddle point. Step number 19 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 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05758 -0.00062 0.01065 0.01365 0.01485 Eigenvalues --- 0.01667 0.01750 0.02217 0.02457 0.02850 Eigenvalues --- 0.02935 0.02953 0.03329 0.03825 0.04142 Eigenvalues --- 0.04670 0.05043 0.06388 0.07269 0.07566 Eigenvalues --- 0.07708 0.07916 0.09163 0.10653 0.13976 Eigenvalues --- 0.14372 0.14444 0.19283 0.26222 0.28796 Eigenvalues --- 0.31816 0.35594 0.38653 0.39084 0.39961 Eigenvalues --- 0.40215 0.40282 0.40347 0.40385 0.44408 Eigenvalues --- 0.47595 0.54831 Eigenvectors required to have negative eigenvalues: R10 A16 A17 D33 R11 1 -0.24555 0.22352 -0.21275 0.20371 -0.19364 A30 A34 A24 D22 A19 1 -0.19104 0.19072 -0.18900 0.18532 0.17822 RFO step: Lambda0=4.112580299D-08 Lambda=-6.18119827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07177831 RMS(Int)= 0.00954218 Iteration 2 RMS(Cart)= 0.00685477 RMS(Int)= 0.00229511 Iteration 3 RMS(Cart)= 0.00006943 RMS(Int)= 0.00229413 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00229413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00001 0.00000 0.00101 0.00101 2.03441 R2 2.03000 -0.00003 0.00000 -0.00418 -0.00268 2.02732 R3 2.62529 0.00000 0.00000 -0.01351 -0.01283 2.61246 R4 4.51944 0.00003 0.00000 0.04234 0.04223 4.56167 R5 4.51934 0.00005 0.00000 0.02149 0.02066 4.54000 R6 2.62556 -0.00006 0.00000 -0.00238 -0.00310 2.62246 R7 2.03307 0.00000 0.00000 0.00039 0.00039 2.03346 R8 2.03334 0.00002 0.00000 -0.00043 -0.00043 2.03291 R9 2.03005 0.00005 0.00000 0.00413 0.00320 2.03325 R10 4.52220 -0.00005 0.00000 0.07506 0.07493 4.59713 R11 4.52236 -0.00008 0.00000 0.00273 0.00333 4.52569 R12 2.03332 0.00002 0.00000 -0.00154 -0.00154 2.03179 R13 2.02987 0.00009 0.00000 0.01041 0.00993 2.03979 R14 2.62542 -0.00002 0.00000 0.00145 0.00067 2.62609 R15 2.62515 0.00005 0.00000 -0.00759 -0.00697 2.61818 R16 2.03307 0.00000 0.00000 0.00021 0.00021 2.03328 R17 2.03336 -0.00002 0.00000 0.00106 0.00106 2.03442 R18 2.03015 -0.00010 0.00000 -0.00856 -0.00731 2.02284 A1 1.98598 0.00002 0.00000 -0.00698 -0.01194 1.97404 A2 2.07679 -0.00001 0.00000 -0.02322 -0.02315 2.05364 A3 1.49333 -0.00006 0.00000 -0.10525 -0.10400 1.38933 A4 2.07521 0.00001 0.00000 0.06677 0.06943 2.14463 A5 2.14014 0.00002 0.00000 -0.06407 -0.07137 2.06876 A6 1.58045 0.00000 0.00000 0.08165 0.08034 1.66078 A7 0.99657 -0.00004 0.00000 0.04306 0.03656 1.03313 A8 2.10360 -0.00001 0.00000 0.02131 0.02027 2.12387 A9 2.06271 0.00000 0.00000 -0.00095 -0.00113 2.06158 A10 2.06256 0.00001 0.00000 -0.00132 -0.00206 2.06050 A11 2.07658 0.00003 0.00000 0.01165 0.01300 2.08957 A12 2.07518 -0.00004 0.00000 -0.02368 -0.02366 2.05152 A13 1.57966 0.00001 0.00000 -0.05116 -0.05277 1.52689 A14 1.98624 0.00001 0.00000 0.01009 0.00934 1.99559 A15 1.49249 0.00002 0.00000 0.06268 0.06255 1.55504 A16 2.14163 -0.00001 0.00000 0.00366 0.00179 2.14342 A17 0.99513 0.00002 0.00000 -0.00308 -0.00588 0.98925 A18 1.49215 0.00002 0.00000 0.06364 0.06356 1.55571 A19 2.14162 -0.00001 0.00000 0.05264 0.05095 2.19256 A20 1.57886 0.00005 0.00000 -0.06771 -0.06881 1.51005 A21 1.98633 0.00002 0.00000 -0.00151 -0.00319 1.98314 A22 2.07678 0.00003 0.00000 0.01357 0.01493 2.09171 A23 2.07556 -0.00007 0.00000 -0.03182 -0.03172 2.04384 A24 0.99519 0.00001 0.00000 -0.03482 -0.03726 0.95793 A25 2.10318 0.00002 0.00000 0.02506 0.02450 2.12768 A26 2.06276 -0.00003 0.00000 -0.01239 -0.01254 2.05022 A27 2.06284 0.00001 0.00000 -0.00523 -0.00503 2.05782 A28 1.58126 -0.00010 0.00000 0.05288 0.05164 1.63290 A29 1.49230 0.00001 0.00000 -0.10353 -0.10283 1.38946 A30 2.14012 0.00005 0.00000 -0.04639 -0.05413 2.08600 A31 2.07706 -0.00001 0.00000 -0.02472 -0.02561 2.05145 A32 2.07413 0.00009 0.00000 0.08181 0.08464 2.15877 A33 1.98698 -0.00006 0.00000 -0.01571 -0.02047 1.96650 A34 0.99653 -0.00003 0.00000 0.03357 0.02679 1.02332 D1 1.82578 -0.00005 0.00000 -0.05846 -0.05990 1.76588 D2 -1.87371 -0.00003 0.00000 -0.00389 -0.00356 -1.87727 D3 0.07224 0.00000 0.00000 0.12141 0.11423 0.18646 D4 -3.10210 0.00000 0.00000 0.08676 0.08803 -3.01406 D5 -0.31479 0.00001 0.00000 0.14626 0.14683 -0.16796 D6 0.62644 -0.00004 0.00000 0.02209 0.02389 0.65033 D7 -2.86944 -0.00003 0.00000 0.08158 0.08269 -2.78675 D8 -1.61452 -0.00007 0.00000 0.01256 0.01331 -1.60121 D9 1.17278 -0.00006 0.00000 0.07205 0.07211 1.24489 D10 -2.17740 0.00001 0.00000 -0.18236 -0.18746 -2.36486 D11 -0.16137 0.00000 0.00000 -0.27559 -0.27046 -0.43184 D12 2.02816 0.00002 0.00000 -0.15562 -0.15572 1.87244 D13 2.02742 0.00005 0.00000 -0.15255 -0.15295 1.87448 D14 -2.17790 0.00004 0.00000 -0.17853 -0.18250 -2.36040 D15 -0.16137 0.00000 0.00000 -0.27718 -0.27436 -0.43573 D16 3.10188 0.00003 0.00000 0.05963 0.05880 -3.12250 D17 -0.62652 0.00002 0.00000 0.05937 0.05933 -0.56719 D18 1.61571 0.00000 0.00000 0.01678 0.01744 1.63315 D19 0.31455 0.00002 0.00000 0.00007 -0.00014 0.31441 D20 2.86933 0.00001 0.00000 -0.00019 0.00038 2.86971 D21 -1.17162 -0.00001 0.00000 -0.04278 -0.04151 -1.21313 D22 1.87458 -0.00003 0.00000 -0.02366 -0.02598 1.84861 D23 -1.82493 -0.00003 0.00000 -0.02265 -0.02354 -1.84846 D24 -0.07146 0.00001 0.00000 0.06937 0.06826 -0.00320 D25 -2.02983 0.00003 0.00000 -0.08437 -0.08338 -2.11320 D26 2.17585 0.00000 0.00000 -0.09831 -0.09686 2.07899 D27 0.15975 -0.00003 0.00000 -0.15355 -0.15250 0.00725 D28 2.17573 0.00001 0.00000 -0.09664 -0.09422 2.08151 D29 0.15975 -0.00003 0.00000 -0.14922 -0.15229 0.00746 D30 -2.02967 0.00003 0.00000 -0.07942 -0.07811 -2.10778 D31 -0.07147 0.00001 0.00000 0.06587 0.06810 -0.00337 D32 -1.82455 -0.00003 0.00000 -0.04667 -0.04719 -1.87174 D33 1.87374 0.00000 0.00000 -0.01724 -0.01956 1.85418 D34 1.61637 -0.00001 0.00000 0.05392 0.05443 1.67081 D35 -1.17071 -0.00001 0.00000 0.03181 0.03305 -1.13766 D36 3.10172 0.00004 0.00000 0.08857 0.08754 -3.09393 D37 0.31463 0.00004 0.00000 0.06646 0.06616 0.38080 D38 -0.62544 0.00001 0.00000 0.05179 0.05108 -0.57436 D39 2.87066 0.00000 0.00000 0.02968 0.02970 2.90036 D40 -1.61603 -0.00001 0.00000 -0.01250 -0.01151 -1.62754 D41 -3.10285 0.00003 0.00000 0.07567 0.07672 -3.02613 D42 0.62501 0.00001 0.00000 0.00498 0.00593 0.63094 D43 1.17104 -0.00001 0.00000 0.00819 0.00851 1.17954 D44 -0.31579 0.00003 0.00000 0.09636 0.09674 -0.21905 D45 -2.87111 0.00001 0.00000 0.02567 0.02594 -2.84516 D46 0.07223 0.00000 0.00000 0.12282 0.11760 0.18983 D47 -1.87391 0.00003 0.00000 0.01091 0.01139 -1.86252 D48 1.82513 0.00000 0.00000 -0.05122 -0.05257 1.77256 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.251079 0.001800 NO RMS Displacement 0.073205 0.001200 NO Predicted change in Energy=-1.777822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298908 -0.518739 0.999891 2 1 0 1.289654 0.086792 1.889966 3 1 0 1.786676 -1.464084 1.138912 4 6 0 1.256114 0.131556 -0.219318 5 6 0 1.113860 -0.563815 -1.411820 6 1 0 1.057624 1.189145 -0.223335 7 1 0 1.102051 -0.027126 -2.344081 8 1 0 1.550880 -1.545251 -1.470663 9 6 0 -0.804975 -1.164052 -1.270272 10 1 0 -0.949305 -1.663034 -2.211647 11 1 0 -1.283088 -0.197880 -1.215022 12 6 0 -0.739478 -1.906056 -0.097108 13 6 0 -0.610434 -1.303886 1.143977 14 1 0 -0.477778 -2.946272 -0.181740 15 1 0 -0.456919 -1.945277 1.994886 16 1 0 -1.076486 -0.376307 1.405207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076562 0.000000 3 H 1.072810 1.793413 0.000000 4 C 1.382456 2.110025 2.161563 0.000000 5 C 2.419220 3.369864 2.787365 1.387746 0.000000 6 H 2.114561 2.394799 3.070319 1.076061 2.118614 7 H 3.385644 4.239731 3.829464 2.136243 1.075771 8 H 2.687165 3.745080 2.621463 2.112920 1.075948 9 C 3.161707 3.992390 3.551174 2.651639 2.015502 10 H 4.083853 4.989795 4.330291 3.471859 2.470761 11 H 3.416943 4.042399 4.070347 2.747271 2.432694 12 C 2.698717 3.469478 2.846847 2.854678 2.639118 13 C 2.069494 2.469983 2.402462 2.720858 3.170646 14 H 3.231994 4.076182 3.011437 3.532821 3.118095 15 H 2.471428 2.681572 2.449072 3.485745 3.997679 16 H 2.413932 2.459283 3.074389 2.887564 3.573292 6 7 8 9 10 6 H 0.000000 7 H 2.445169 0.000000 8 H 3.045660 1.808040 0.000000 9 C 3.178503 2.466254 2.394894 0.000000 10 H 4.014483 2.627126 2.610336 1.075175 0.000000 11 H 2.895896 2.644393 3.148354 1.079413 1.803150 12 C 3.581310 3.459839 2.694915 1.389667 2.138776 13 C 3.296538 4.090143 3.400864 2.426108 3.391760 14 H 4.411447 3.961438 2.782020 2.113828 2.447358 15 H 4.127826 4.993628 4.025085 3.375309 4.244647 16 H 3.107606 4.350299 4.066953 2.802222 3.841025 11 12 13 14 15 11 H 0.000000 12 C 2.112607 0.000000 13 C 2.690834 1.385480 0.000000 14 H 3.044644 1.075964 2.114843 0.000000 15 H 3.746927 2.111354 1.076566 2.395857 0.000000 16 H 2.634410 2.170405 1.070443 3.079217 1.786967 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 0.966457 1.243273 0.213369 2 1 0 1.221784 2.127267 -0.345512 3 1 0 0.821308 1.433662 1.259125 4 6 0 1.405934 0.026510 -0.274005 5 6 0 1.002278 -1.174393 0.292327 6 1 0 1.839952 0.001312 -1.258333 7 1 0 1.377741 -2.102544 -0.101180 8 1 0 0.812596 -1.186164 1.351358 9 6 0 -0.924100 -1.239036 -0.296856 10 1 0 -1.240871 -2.190469 0.091001 11 1 0 -0.776448 -1.235236 -1.366116 12 6 0 -1.392606 -0.065627 0.281754 13 6 0 -1.056664 1.182163 -0.217964 14 1 0 -1.757095 -0.121804 1.292542 15 1 0 -1.367670 2.044591 0.346385 16 1 0 -0.939088 1.392049 -1.261023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570477 4.0224146 2.4586504 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 231.3765236642 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.000559 -0.002448 -0.019114 Ang= -2.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. 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) = -231.617205501 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.000142444 0.008080389 0.002988500 2 1 0.002662568 -0.000248601 0.000481784 3 1 -0.000461429 -0.000951609 -0.005568402 4 6 0.006673085 0.004187207 0.007035410 5 6 -0.007630823 -0.008260546 -0.002858960 6 1 -0.002526982 -0.000726197 0.000663574 7 1 0.000125075 0.000275833 0.000521162 8 1 -0.000093895 0.001099422 -0.002772069 9 6 0.002765639 0.010085236 -0.000193241 10 1 0.001799529 -0.001250925 0.000103551 11 1 0.002763874 -0.001765763 -0.002512102 12 6 -0.005612147 -0.001710122 0.008432634 13 6 0.002800532 -0.011473603 -0.001398024 14 1 0.000190525 -0.000146870 0.001265950 15 1 -0.001351882 -0.000058819 0.000569603 16 1 -0.001961227 0.002864969 -0.006759370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473603 RMS 0.004124068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007337582 RMS 0.001830421 Search for a saddle point. Step number 20 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 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06030 0.00653 0.01325 0.01359 0.01489 Eigenvalues --- 0.01666 0.01747 0.02252 0.02490 0.02855 Eigenvalues --- 0.02946 0.03011 0.03333 0.03845 0.04331 Eigenvalues --- 0.04750 0.05075 0.06421 0.07301 0.07573 Eigenvalues --- 0.07787 0.08126 0.09171 0.10578 0.14188 Eigenvalues --- 0.14416 0.14642 0.19270 0.26173 0.28784 Eigenvalues --- 0.32118 0.35585 0.38650 0.39083 0.39822 Eigenvalues --- 0.40215 0.40284 0.40334 0.40388 0.44351 Eigenvalues --- 0.47605 0.54827 Eigenvectors required to have negative eigenvalues: R10 A30 A16 A17 A24 1 -0.20450 -0.20082 0.20037 -0.19906 -0.19293 R11 A19 A34 A5 D33 1 -0.19231 0.19163 0.19040 -0.18994 0.18893 RFO step: Lambda0=1.462968326D-03 Lambda=-4.41636049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04434002 RMS(Int)= 0.00212433 Iteration 2 RMS(Cart)= 0.00223681 RMS(Int)= 0.00115758 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03441 0.00024 0.00000 -0.00082 -0.00082 2.03359 R2 2.02732 0.00167 0.00000 0.00070 0.00144 2.02875 R3 2.61246 -0.00369 0.00000 0.01140 0.01168 2.62415 R4 4.56167 0.00124 0.00000 -0.02818 -0.02808 4.53359 R5 4.54000 0.00130 0.00000 -0.01266 -0.01320 4.52680 R6 2.62246 0.00704 0.00000 0.00300 0.00263 2.62509 R7 2.03346 -0.00025 0.00000 -0.00047 -0.00047 2.03300 R8 2.03291 -0.00032 0.00000 0.00015 0.00015 2.03306 R9 2.03325 -0.00109 0.00000 -0.00084 -0.00131 2.03194 R10 4.59713 -0.00306 0.00000 -0.05149 -0.05167 4.54546 R11 4.52569 -0.00103 0.00000 0.00232 0.00274 4.52843 R12 2.03179 0.00025 0.00000 0.00120 0.00120 2.03299 R13 2.03979 -0.00212 0.00000 -0.00696 -0.00717 2.03263 R14 2.62609 0.00549 0.00000 -0.00129 -0.00159 2.62450 R15 2.61818 -0.00734 0.00000 0.00412 0.00448 2.62266 R16 2.03328 0.00009 0.00000 -0.00011 -0.00011 2.03317 R17 2.03442 0.00029 0.00000 -0.00096 -0.00096 2.03346 R18 2.02284 0.00303 0.00000 0.00506 0.00550 2.02834 A1 1.97404 0.00014 0.00000 0.01022 0.00700 1.98105 A2 2.05364 0.00047 0.00000 0.01506 0.01468 2.06832 A3 1.38933 0.00262 0.00000 0.07358 0.07394 1.46327 A4 2.14463 -0.00063 0.00000 -0.05642 -0.05512 2.08952 A5 2.06876 -0.00149 0.00000 0.06284 0.05955 2.12831 A6 1.66078 -0.00039 0.00000 -0.04788 -0.04790 1.61288 A7 1.03313 0.00229 0.00000 -0.02961 -0.03260 1.00052 A8 2.12387 -0.00103 0.00000 -0.01472 -0.01523 2.10864 A9 2.06158 0.00005 0.00000 0.00022 0.00013 2.06171 A10 2.06050 0.00056 0.00000 0.00265 0.00216 2.06265 A11 2.08957 -0.00129 0.00000 -0.00730 -0.00691 2.08266 A12 2.05152 0.00158 0.00000 0.02158 0.02172 2.07324 A13 1.52689 -0.00073 0.00000 0.02218 0.02167 1.54856 A14 1.99559 -0.00054 0.00000 -0.00539 -0.00578 1.98980 A15 1.55504 -0.00074 0.00000 -0.03315 -0.03341 1.52163 A16 2.14342 0.00147 0.00000 -0.00863 -0.00912 2.13430 A17 0.98925 -0.00148 0.00000 0.01535 0.01431 1.00356 A18 1.55571 -0.00161 0.00000 -0.04321 -0.04343 1.51229 A19 2.19256 0.00067 0.00000 -0.04607 -0.04631 2.14625 A20 1.51005 0.00052 0.00000 0.03842 0.03827 1.54831 A21 1.98314 0.00046 0.00000 0.01392 0.01274 1.99588 A22 2.09171 -0.00188 0.00000 -0.00891 -0.00862 2.08309 A23 2.04384 0.00123 0.00000 0.02179 0.02170 2.06554 A24 0.95793 -0.00067 0.00000 0.03890 0.03813 0.99606 A25 2.12768 -0.00147 0.00000 -0.02182 -0.02189 2.10579 A26 2.05022 0.00163 0.00000 0.01301 0.01286 2.06308 A27 2.05782 -0.00049 0.00000 0.00386 0.00386 2.06167 A28 1.63290 0.00219 0.00000 -0.02300 -0.02302 1.60988 A29 1.38946 0.00183 0.00000 0.07021 0.07015 1.45962 A30 2.08600 -0.00229 0.00000 0.05083 0.04744 2.13344 A31 2.05145 0.00074 0.00000 0.01945 0.01839 2.06983 A32 2.15877 -0.00233 0.00000 -0.07193 -0.07058 2.08819 A33 1.96650 0.00115 0.00000 0.01855 0.01546 1.98196 A34 1.02332 0.00239 0.00000 -0.02258 -0.02583 0.99748 D1 1.76588 0.00160 0.00000 0.05007 0.04897 1.81485 D2 -1.87727 0.00170 0.00000 -0.00889 -0.00890 -1.88617 D3 0.18646 -0.00102 0.00000 -0.07220 -0.07608 0.11039 D4 -3.01406 0.00019 0.00000 -0.06396 -0.06337 -3.07744 D5 -0.16796 -0.00131 0.00000 -0.10928 -0.10895 -0.27691 D6 0.65033 0.00019 0.00000 0.00004 0.00075 0.65108 D7 -2.78675 -0.00131 0.00000 -0.04529 -0.04482 -2.83158 D8 -1.60121 0.00296 0.00000 -0.00549 -0.00495 -1.60617 D9 1.24489 0.00146 0.00000 -0.05081 -0.05053 1.19437 D10 -2.36486 0.00162 0.00000 0.13067 0.12770 -2.23716 D11 -0.43184 0.00310 0.00000 0.18059 0.18294 -0.24890 D12 1.87244 0.00106 0.00000 0.10718 0.10678 1.97923 D13 1.87448 0.00073 0.00000 0.10304 0.10261 1.97708 D14 -2.36040 0.00105 0.00000 0.12508 0.12297 -2.23743 D15 -0.43573 0.00332 0.00000 0.18472 0.18613 -0.24961 D16 -3.12250 -0.00052 0.00000 -0.03846 -0.03873 3.12195 D17 -0.56719 -0.00114 0.00000 -0.02394 -0.02377 -0.59097 D18 1.63315 0.00066 0.00000 -0.01344 -0.01305 1.62010 D19 0.31441 0.00106 0.00000 0.00723 0.00720 0.32160 D20 2.86971 0.00044 0.00000 0.02175 0.02215 2.89186 D21 -1.21313 0.00224 0.00000 0.03225 0.03288 -1.18026 D22 1.84861 0.00095 0.00000 0.00632 0.00520 1.85380 D23 -1.84846 0.00007 0.00000 0.01881 0.01839 -1.83007 D24 -0.00320 -0.00040 0.00000 -0.03607 -0.03655 -0.03975 D25 -2.11320 -0.00102 0.00000 0.04172 0.04223 -2.07097 D26 2.07899 0.00020 0.00000 0.04802 0.04849 2.12748 D27 0.00725 0.00091 0.00000 0.08166 0.08182 0.08907 D28 2.08151 0.00048 0.00000 0.04934 0.05066 2.13217 D29 0.00746 0.00094 0.00000 0.08379 0.08220 0.08966 D30 -2.10778 -0.00130 0.00000 0.04180 0.04247 -2.06531 D31 -0.00337 -0.00042 0.00000 -0.03784 -0.03686 -0.04023 D32 -1.87174 0.00098 0.00000 0.04175 0.04182 -1.82992 D33 1.85418 0.00193 0.00000 0.00266 0.00161 1.85578 D34 1.67081 0.00032 0.00000 -0.03814 -0.03793 1.63288 D35 -1.13766 0.00149 0.00000 -0.02236 -0.02187 -1.15953 D36 -3.09393 -0.00107 0.00000 -0.06510 -0.06542 3.12384 D37 0.38080 0.00011 0.00000 -0.04932 -0.04936 0.33144 D38 -0.57436 -0.00119 0.00000 -0.01470 -0.01507 -0.58943 D39 2.90036 -0.00001 0.00000 0.00108 0.00099 2.90136 D40 -1.62754 0.00315 0.00000 0.01109 0.01162 -1.61592 D41 -3.02613 -0.00003 0.00000 -0.05565 -0.05525 -3.08138 D42 0.63094 0.00058 0.00000 0.01382 0.01386 0.64481 D43 1.17954 0.00235 0.00000 -0.00312 -0.00279 1.17675 D44 -0.21905 -0.00083 0.00000 -0.06986 -0.06965 -0.28870 D45 -2.84516 -0.00022 0.00000 -0.00039 -0.00054 -2.84571 D46 0.18983 -0.00128 0.00000 -0.07573 -0.07885 0.11099 D47 -1.86252 0.00001 0.00000 -0.02221 -0.02200 -1.88452 D48 1.77256 0.00064 0.00000 0.04245 0.04148 1.81404 Item Value Threshold Converged? Maximum Force 0.007338 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.179562 0.001800 NO RMS Displacement 0.044637 0.001200 NO Predicted change in Energy=-1.961257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292810 -0.545675 1.003269 2 1 0 1.344344 0.020756 1.916807 3 1 0 1.791004 -1.494995 1.059390 4 6 0 1.256765 0.142696 -0.202203 5 6 0 1.113798 -0.536477 -1.405524 6 1 0 1.021393 1.192215 -0.180082 7 1 0 1.070479 0.022107 -2.323976 8 1 0 1.558124 -1.510425 -1.506375 9 6 0 -0.804232 -1.192134 -1.260544 10 1 0 -0.907892 -1.712162 -2.196599 11 1 0 -1.264913 -0.220387 -1.239570 12 6 0 -0.747842 -1.920799 -0.079567 13 6 0 -0.593307 -1.278930 1.141193 14 1 0 -0.498748 -2.965829 -0.138233 15 1 0 -0.497193 -1.878337 2.029661 16 1 0 -1.077285 -0.335909 1.310187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076128 0.000000 3 H 1.073571 1.797823 0.000000 4 C 1.388638 2.124321 2.135195 0.000000 5 C 2.415453 3.376617 2.730048 1.389136 0.000000 6 H 2.119964 2.423542 3.057725 1.075815 2.120996 7 H 3.382657 4.249617 3.777290 2.133346 1.075848 8 H 2.701748 3.756114 2.576358 2.127085 1.075254 9 C 3.152831 4.022816 3.494147 2.673867 2.032177 10 H 4.054990 4.999569 4.234698 3.479060 2.468860 11 H 3.417321 4.102327 4.030938 2.750785 2.405352 12 C 2.688449 3.483158 2.815008 2.879496 2.672117 13 C 2.028330 2.458709 2.395477 2.692303 3.154553 14 H 3.220226 4.066924 2.973318 3.570553 3.179321 15 H 2.456335 2.647745 2.514801 3.484560 4.024472 16 H 2.399074 2.521803 3.103782 2.822087 3.495162 6 7 8 9 10 6 H 0.000000 7 H 2.442917 0.000000 8 H 3.058005 1.804141 0.000000 9 C 3.191461 2.473825 2.396345 0.000000 10 H 4.027889 2.633984 2.568724 1.075813 0.000000 11 H 2.888798 2.586271 3.115272 1.075621 1.807972 12 C 3.582059 3.481170 2.742565 1.388826 2.133300 13 C 3.234127 4.058112 3.419336 2.412543 3.380460 14 H 4.427405 4.020910 2.867183 2.121061 2.444576 15 H 4.076439 5.002344 4.106487 3.374996 4.249419 16 H 2.993411 4.236532 4.032107 2.723295 3.770983 11 12 13 14 15 11 H 0.000000 12 C 2.122350 0.000000 13 C 2.690650 1.387851 0.000000 14 H 3.055717 1.075908 2.119316 0.000000 15 H 3.745138 2.124493 1.076059 2.425367 0.000000 16 H 2.559259 2.133501 1.073351 3.057631 1.798120 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 0.974677 1.217603 0.235456 2 1 0 1.280426 2.123784 -0.257905 3 1 0 0.839848 1.331169 1.294455 4 6 0 1.413853 0.003737 -0.276374 5 6 0 0.987599 -1.197475 0.275979 6 1 0 1.816177 -0.010230 -1.274030 7 1 0 1.328602 -2.124216 -0.151007 8 1 0 0.804658 -1.244637 1.334506 9 6 0 -0.967492 -1.212306 -0.278226 10 1 0 -1.288161 -2.146177 0.148892 11 1 0 -0.794092 -1.246109 -1.339240 12 6 0 -1.411324 -0.020460 0.279765 13 6 0 -0.997913 1.199683 -0.236446 14 1 0 -1.797499 -0.041749 1.283754 15 1 0 -1.316909 2.101799 0.255826 16 1 0 -0.869448 1.311678 -1.296180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851279 4.0152778 2.4636609 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 231.5216929034 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000302 0.001840 0.012211 Ang= 1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619062627 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.001404550 0.000652192 0.001866146 2 1 0.000619569 -0.000072964 0.000182783 3 1 -0.000315145 -0.000681402 -0.001455859 4 6 0.000827497 -0.000199283 -0.001462922 5 6 -0.000106752 -0.000963378 0.001483759 6 1 -0.000511227 -0.000119701 -0.000103620 7 1 -0.000541647 0.000067830 0.000196561 8 1 0.000179678 0.001112912 -0.000420380 9 6 -0.000009722 0.000927308 0.001768786 10 1 0.000276611 0.000264844 0.000056007 11 1 0.000218387 -0.001120400 -0.001351774 12 6 -0.000711833 -0.000205485 -0.001662239 13 6 0.001999104 -0.000661210 0.002041929 14 1 -0.000000448 0.000031635 -0.000109854 15 1 -0.000540533 0.000065454 0.000282128 16 1 0.000021012 0.000901647 -0.001311453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041929 RMS 0.000903336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060007 RMS 0.000341834 Search for a saddle point. Step number 21 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 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06092 0.00504 0.01350 0.01423 0.01494 Eigenvalues --- 0.01670 0.01783 0.02283 0.02515 0.02852 Eigenvalues --- 0.02953 0.03037 0.03458 0.03895 0.04438 Eigenvalues --- 0.04764 0.05212 0.06400 0.07305 0.07596 Eigenvalues --- 0.07732 0.08045 0.09177 0.10853 0.14045 Eigenvalues --- 0.14406 0.14482 0.19480 0.26256 0.28832 Eigenvalues --- 0.32416 0.35803 0.38662 0.39084 0.40014 Eigenvalues --- 0.40216 0.40289 0.40351 0.40400 0.44518 Eigenvalues --- 0.47602 0.54837 Eigenvectors required to have negative eigenvalues: A30 A34 R11 R10 A5 1 -0.20918 0.20292 -0.20234 -0.19989 -0.19822 A7 D33 A16 A24 A17 1 0.19361 0.19046 0.18809 -0.18613 -0.18580 RFO step: Lambda0=1.048721285D-06 Lambda=-6.13136619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03442439 RMS(Int)= 0.00083806 Iteration 2 RMS(Cart)= 0.00097841 RMS(Int)= 0.00029440 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 0.00015 0.00000 0.00026 0.00026 2.03385 R2 2.02875 0.00054 0.00000 0.00373 0.00378 2.03253 R3 2.62415 0.00051 0.00000 0.00187 0.00185 2.62599 R4 4.53359 -0.00038 0.00000 -0.01808 -0.01810 4.51550 R5 4.52680 -0.00036 0.00000 -0.01611 -0.01616 4.51064 R6 2.62509 -0.00100 0.00000 -0.00468 -0.00465 2.62044 R7 2.03300 -0.00001 0.00000 0.00007 0.00007 2.03306 R8 2.03306 -0.00011 0.00000 -0.00009 -0.00009 2.03297 R9 2.03194 -0.00086 0.00000 -0.00523 -0.00527 2.02667 R10 4.54546 -0.00043 0.00000 -0.01919 -0.01922 4.52624 R11 4.52843 -0.00007 0.00000 -0.00482 -0.00477 4.52367 R12 2.03299 -0.00020 0.00000 0.00017 0.00017 2.03317 R13 2.03263 -0.00103 0.00000 -0.00666 -0.00659 2.02604 R14 2.62450 -0.00067 0.00000 -0.00122 -0.00120 2.62330 R15 2.62266 0.00106 0.00000 0.00728 0.00725 2.62990 R16 2.03317 -0.00002 0.00000 -0.00008 -0.00008 2.03309 R17 2.03346 0.00015 0.00000 0.00045 0.00045 2.03391 R18 2.02834 0.00067 0.00000 0.00514 0.00513 2.03347 A1 1.98105 0.00013 0.00000 0.00566 0.00545 1.98650 A2 2.06832 0.00026 0.00000 0.00811 0.00838 2.07671 A3 1.46327 0.00019 0.00000 0.02814 0.02841 1.49169 A4 2.08952 -0.00046 0.00000 -0.01325 -0.01320 2.07632 A5 2.12831 0.00022 0.00000 0.00992 0.00933 2.13763 A6 1.61288 -0.00013 0.00000 -0.03078 -0.03130 1.58158 A7 1.00052 -0.00014 0.00000 -0.00160 -0.00226 0.99826 A8 2.10864 -0.00001 0.00000 -0.00614 -0.00649 2.10215 A9 2.06171 -0.00001 0.00000 0.00084 0.00095 2.06266 A10 2.06265 -0.00002 0.00000 0.00211 0.00223 2.06489 A11 2.08266 -0.00013 0.00000 -0.00651 -0.00617 2.07649 A12 2.07324 0.00001 0.00000 -0.00212 -0.00244 2.07080 A13 1.54856 0.00027 0.00000 0.04387 0.04352 1.59207 A14 1.98980 0.00003 0.00000 0.00060 0.00054 1.99035 A15 1.52163 -0.00043 0.00000 -0.04514 -0.04483 1.47680 A16 2.13430 0.00025 0.00000 0.01093 0.01018 2.14448 A17 1.00356 -0.00026 0.00000 -0.01233 -0.01300 0.99057 A18 1.51229 0.00000 0.00000 -0.01940 -0.01909 1.49320 A19 2.14625 0.00010 0.00000 0.00144 0.00047 2.14672 A20 1.54831 -0.00010 0.00000 0.03391 0.03327 1.58158 A21 1.99588 -0.00041 0.00000 -0.02138 -0.02141 1.97447 A22 2.08309 -0.00010 0.00000 -0.00853 -0.00838 2.07470 A23 2.06554 0.00047 0.00000 0.01825 0.01801 2.08355 A24 0.99606 -0.00012 0.00000 -0.00607 -0.00667 0.98938 A25 2.10579 0.00001 0.00000 0.00314 0.00277 2.10856 A26 2.06308 0.00001 0.00000 -0.00308 -0.00297 2.06011 A27 2.06167 -0.00006 0.00000 -0.00353 -0.00340 2.05827 A28 1.60988 -0.00013 0.00000 -0.03087 -0.03130 1.57858 A29 1.45962 0.00027 0.00000 0.03275 0.03302 1.49264 A30 2.13344 0.00014 0.00000 0.00774 0.00718 2.14062 A31 2.06983 0.00025 0.00000 0.00483 0.00512 2.07495 A32 2.08819 -0.00041 0.00000 -0.00829 -0.00824 2.07995 A33 1.98196 0.00010 0.00000 0.00195 0.00172 1.98368 A34 0.99748 -0.00012 0.00000 -0.00064 -0.00132 0.99616 D1 1.81485 0.00023 0.00000 0.01021 0.01017 1.82502 D2 -1.88617 0.00020 0.00000 0.01416 0.01437 -1.87180 D3 0.11039 -0.00022 0.00000 -0.03514 -0.03571 0.07468 D4 -3.07744 -0.00033 0.00000 -0.02739 -0.02716 -3.10460 D5 -0.27691 -0.00047 0.00000 -0.03741 -0.03733 -0.31423 D6 0.65108 -0.00025 0.00000 -0.03029 -0.03016 0.62092 D7 -2.83158 -0.00039 0.00000 -0.04031 -0.04033 -2.87191 D8 -1.60617 -0.00019 0.00000 -0.01214 -0.01211 -1.61828 D9 1.19437 -0.00033 0.00000 -0.02216 -0.02228 1.17208 D10 -2.23716 0.00030 0.00000 0.05614 0.05566 -2.18151 D11 -0.24890 0.00061 0.00000 0.08229 0.08240 -0.16650 D12 1.97923 0.00003 0.00000 0.04520 0.04495 2.02417 D13 1.97708 0.00005 0.00000 0.05071 0.05048 2.02757 D14 -2.23743 0.00031 0.00000 0.05830 0.05777 -2.17966 D15 -0.24961 0.00063 0.00000 0.08281 0.08283 -0.16677 D16 3.12195 -0.00027 0.00000 -0.03048 -0.03072 3.09123 D17 -0.59097 -0.00044 0.00000 -0.04547 -0.04553 -0.63650 D18 1.62010 0.00006 0.00000 -0.00379 -0.00398 1.61611 D19 0.32160 -0.00014 0.00000 -0.02021 -0.02029 0.30131 D20 2.89186 -0.00030 0.00000 -0.03520 -0.03510 2.85676 D21 -1.18026 0.00019 0.00000 0.00648 0.00645 -1.17381 D22 1.85380 0.00045 0.00000 0.02931 0.02903 1.88283 D23 -1.83007 0.00025 0.00000 0.01289 0.01286 -1.81722 D24 -0.03975 -0.00014 0.00000 -0.03995 -0.04005 -0.07980 D25 -2.07097 0.00005 0.00000 0.05519 0.05475 -2.01623 D26 2.12748 0.00018 0.00000 0.06234 0.06271 2.19018 D27 0.08907 0.00036 0.00000 0.08956 0.09000 0.17907 D28 2.13217 -0.00011 0.00000 0.05042 0.05057 2.18274 D29 0.08966 0.00036 0.00000 0.08969 0.08964 0.17930 D30 -2.06531 -0.00020 0.00000 0.04028 0.04031 -2.02500 D31 -0.04023 -0.00014 0.00000 -0.04006 -0.03977 -0.08000 D32 -1.82992 0.00010 0.00000 0.00138 0.00133 -1.82859 D33 1.85578 0.00020 0.00000 0.02534 0.02517 1.88095 D34 1.63288 -0.00030 0.00000 -0.02444 -0.02437 1.60851 D35 -1.15953 -0.00016 0.00000 -0.01256 -0.01234 -1.17186 D36 3.12384 -0.00035 0.00000 -0.02696 -0.02721 3.09663 D37 0.33144 -0.00021 0.00000 -0.01509 -0.01518 0.31626 D38 -0.58943 -0.00054 0.00000 -0.05558 -0.05582 -0.64525 D39 2.90136 -0.00040 0.00000 -0.04371 -0.04379 2.85756 D40 -1.61592 -0.00001 0.00000 0.00114 0.00129 -1.61463 D41 -3.08138 -0.00025 0.00000 -0.01929 -0.01906 -3.10044 D42 0.64481 -0.00015 0.00000 -0.01717 -0.01707 0.62774 D43 1.17675 -0.00014 0.00000 -0.01064 -0.01064 1.16611 D44 -0.28870 -0.00037 0.00000 -0.03107 -0.03100 -0.31970 D45 -2.84571 -0.00028 0.00000 -0.02895 -0.02900 -2.87471 D46 0.11099 -0.00024 0.00000 -0.03562 -0.03609 0.07489 D47 -1.88452 0.00023 0.00000 0.01125 0.01147 -1.87305 D48 1.81404 0.00026 0.00000 0.01213 0.01206 1.82610 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.104966 0.001800 NO RMS Displacement 0.034391 0.001200 NO Predicted change in Energy=-3.339370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298432 -0.568542 1.002210 2 1 0 1.384954 -0.028690 1.929259 3 1 0 1.773236 -1.533545 1.015582 4 6 0 1.255014 0.143614 -0.190259 5 6 0 1.099872 -0.518417 -1.398778 6 1 0 1.014262 1.191324 -0.147879 7 1 0 1.022252 0.059071 -2.303119 8 1 0 1.575670 -1.470823 -1.528097 9 6 0 -0.789256 -1.210351 -1.264149 10 1 0 -0.868053 -1.756081 -2.188022 11 1 0 -1.278742 -0.256979 -1.295115 12 6 0 -0.748898 -1.916684 -0.069773 13 6 0 -0.593874 -1.255109 1.144754 14 1 0 -0.500669 -2.962784 -0.109068 15 1 0 -0.528132 -1.835916 2.048503 16 1 0 -1.058763 -0.294373 1.281786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076265 0.000000 3 H 1.075569 1.802820 0.000000 4 C 1.389617 2.130477 2.129664 0.000000 5 C 2.409705 3.375934 2.704263 1.386676 0.000000 6 H 2.121458 2.437283 3.058528 1.075850 2.120210 7 H 3.375704 4.248798 3.756884 2.127323 1.075802 8 H 2.700634 3.750924 2.552111 2.121094 1.072467 9 C 3.147497 4.039971 3.444995 2.676845 2.016358 10 H 4.035033 5.001193 4.158005 3.479556 2.455086 11 H 3.466497 4.188554 4.035284 2.793045 2.395183 12 C 2.675480 3.480514 2.772355 2.876632 2.671957 13 C 2.018047 2.456687 2.386927 2.675270 3.143413 14 H 3.194386 4.039711 2.911736 3.569135 3.193747 15 H 2.457092 2.634423 2.540600 3.479972 4.033602 16 H 2.389498 2.541961 3.102681 2.777105 3.448960 6 7 8 9 10 6 H 0.000000 7 H 2.434568 0.000000 8 H 3.050772 1.802084 0.000000 9 C 3.204181 2.443860 2.393823 0.000000 10 H 4.048764 2.623219 2.547284 1.075905 0.000000 11 H 2.944758 2.531903 3.110525 1.072136 1.792556 12 C 3.574150 3.468201 2.780129 1.388189 2.127668 13 C 3.200318 4.028245 3.449288 2.417228 3.381352 14 H 4.421893 4.032959 2.924171 2.118612 2.431698 15 H 4.045646 4.993123 4.165495 3.381298 4.250890 16 H 2.923811 4.160179 4.027371 2.719087 3.769951 11 12 13 14 15 11 H 0.000000 12 C 2.129981 0.000000 13 C 2.723650 1.391686 0.000000 14 H 3.055076 1.075866 2.120592 0.000000 15 H 3.773094 2.131280 1.076299 2.434276 0.000000 16 H 2.586544 2.134156 1.076064 3.060451 1.801604 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 1.012258 1.176148 0.257411 2 1 0 1.366762 2.085632 -0.195923 3 1 0 0.854105 1.252705 1.318531 4 6 0 1.411329 -0.042824 -0.277267 5 6 0 0.938071 -1.232414 0.255437 6 1 0 1.807575 -0.053614 -1.277430 7 1 0 1.225212 -2.160795 -0.206093 8 1 0 0.791497 -1.298636 1.315775 9 6 0 -1.012286 -1.179056 -0.253446 10 1 0 -1.363857 -2.084712 0.208892 11 1 0 -0.872373 -1.273560 -1.312204 12 6 0 -1.410614 0.041427 0.274593 13 6 0 -0.937863 1.237021 -0.258183 14 1 0 -1.799873 0.055658 1.277470 15 1 0 -1.236645 2.164263 0.199390 16 1 0 -0.777778 1.311242 -1.319681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880054 4.0422310 2.4727832 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 231.8207368566 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.000528 0.000516 0.019430 Ang= 2.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619240688 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000290572 -0.000923651 0.000293085 2 1 -0.000005957 -0.000185217 -0.000125715 3 1 0.000004771 0.001093171 -0.000122143 4 6 0.000153346 0.001261328 0.002242875 5 6 -0.000728541 0.000806948 -0.002035587 6 1 -0.000311324 -0.000086035 0.000077588 7 1 0.000923812 -0.000036592 -0.000285227 8 1 -0.000135084 -0.001495685 -0.000694027 9 6 -0.000282322 -0.001347945 -0.001203439 10 1 0.000483250 -0.000684907 -0.000067793 11 1 0.000079976 0.002041562 0.001299050 12 6 0.000147027 0.000294780 0.002857660 13 6 -0.000781040 0.000685127 -0.001313900 14 1 -0.000101451 -0.000100002 0.000007953 15 1 0.000099693 0.000014362 -0.000212458 16 1 0.000163273 -0.001337242 -0.000717922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857660 RMS 0.000929135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174646 RMS 0.000513257 Search for a saddle point. Step number 22 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 10 11 12 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05668 0.00051 0.00596 0.01363 0.01479 Eigenvalues --- 0.01648 0.01788 0.02254 0.02434 0.02832 Eigenvalues --- 0.02949 0.03029 0.03424 0.03824 0.04282 Eigenvalues --- 0.04756 0.06364 0.06792 0.07292 0.07611 Eigenvalues --- 0.07814 0.08295 0.09145 0.10826 0.14039 Eigenvalues --- 0.14391 0.14566 0.19495 0.26313 0.28795 Eigenvalues --- 0.32293 0.35912 0.38703 0.39084 0.40021 Eigenvalues --- 0.40216 0.40297 0.40355 0.40389 0.44783 Eigenvalues --- 0.47599 0.54861 Eigenvectors required to have negative eigenvalues: R10 R11 A30 A34 D33 1 -0.22899 -0.22462 -0.20842 0.20484 0.19127 A7 A5 A16 D47 A17 1 0.18794 -0.18662 0.18071 0.18060 -0.17636 RFO step: Lambda0=1.562440098D-06 Lambda=-2.15724299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02171647 RMS(Int)= 0.00060838 Iteration 2 RMS(Cart)= 0.00060844 RMS(Int)= 0.00035527 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00035527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03385 -0.00020 0.00000 -0.00101 -0.00101 2.03284 R2 2.03253 -0.00091 0.00000 -0.00253 -0.00262 2.02991 R3 2.62599 -0.00005 0.00000 -0.00147 -0.00159 2.62440 R4 4.51550 -0.00013 0.00000 0.00684 0.00680 4.52229 R5 4.51064 0.00018 0.00000 0.04300 0.04294 4.55357 R6 2.62044 0.00217 0.00000 0.00119 0.00122 2.62166 R7 2.03306 -0.00001 0.00000 -0.00006 -0.00006 2.03300 R8 2.03297 0.00015 0.00000 -0.00065 -0.00065 2.03233 R9 2.02667 0.00132 0.00000 0.00173 0.00166 2.02833 R10 4.52624 0.00006 0.00000 -0.05513 -0.05528 4.47096 R11 4.52367 0.00007 0.00000 -0.01783 -0.01760 4.50607 R12 2.03317 0.00037 0.00000 -0.00132 -0.00132 2.03184 R13 2.02604 0.00177 0.00000 -0.00139 -0.00120 2.02484 R14 2.62330 0.00085 0.00000 0.00359 0.00371 2.62701 R15 2.62990 -0.00186 0.00000 0.00094 0.00090 2.63081 R16 2.03309 0.00007 0.00000 -0.00113 -0.00113 2.03196 R17 2.03391 -0.00018 0.00000 -0.00115 -0.00115 2.03276 R18 2.03347 -0.00114 0.00000 -0.00090 -0.00089 2.03257 A1 1.98650 -0.00020 0.00000 0.00684 0.00682 1.99333 A2 2.07671 -0.00023 0.00000 0.00977 0.00995 2.08666 A3 1.49169 0.00025 0.00000 0.01777 0.01782 1.50951 A4 2.07632 0.00041 0.00000 -0.01881 -0.01895 2.05737 A5 2.13763 -0.00004 0.00000 0.01514 0.01469 2.15232 A6 1.58158 -0.00025 0.00000 -0.02230 -0.02235 1.55923 A7 0.99826 0.00004 0.00000 -0.00508 -0.00559 0.99267 A8 2.10215 0.00009 0.00000 -0.01833 -0.01842 2.08373 A9 2.06266 0.00002 0.00000 0.00785 0.00791 2.07057 A10 2.06489 -0.00015 0.00000 0.00871 0.00873 2.07361 A11 2.07649 0.00010 0.00000 0.01421 0.01422 2.09071 A12 2.07080 0.00044 0.00000 -0.03140 -0.03157 2.03924 A13 1.59207 -0.00084 0.00000 -0.01694 -0.01751 1.57456 A14 1.99035 -0.00034 0.00000 0.01208 0.01217 2.00252 A15 1.47680 0.00064 0.00000 0.03706 0.03737 1.51417 A16 2.14448 -0.00008 0.00000 -0.00011 -0.00127 2.14321 A17 0.99057 0.00021 0.00000 0.01116 0.01057 1.00113 A18 1.49320 -0.00056 0.00000 0.03308 0.03361 1.52680 A19 2.14672 -0.00036 0.00000 -0.02559 -0.02688 2.11984 A20 1.58158 0.00073 0.00000 -0.03093 -0.03166 1.54992 A21 1.97447 0.00090 0.00000 0.01793 0.01801 1.99249 A22 2.07470 -0.00003 0.00000 0.01696 0.01696 2.09166 A23 2.08355 -0.00076 0.00000 -0.01518 -0.01597 2.06758 A24 0.98938 0.00024 0.00000 0.02759 0.02713 1.01652 A25 2.10856 -0.00030 0.00000 -0.01352 -0.01363 2.09493 A26 2.06011 0.00000 0.00000 0.01302 0.01286 2.07297 A27 2.05827 0.00034 0.00000 0.01137 0.01117 2.06944 A28 1.57858 0.00041 0.00000 -0.02660 -0.02681 1.55177 A29 1.49264 0.00001 0.00000 0.02498 0.02499 1.51763 A30 2.14062 -0.00013 0.00000 -0.01201 -0.01253 2.12809 A31 2.07495 -0.00027 0.00000 0.01156 0.01170 2.08665 A32 2.07995 -0.00003 0.00000 -0.00767 -0.00796 2.07199 A33 1.98368 0.00009 0.00000 0.00779 0.00774 1.99143 A34 0.99616 0.00016 0.00000 0.01100 0.01053 1.00669 D1 1.82502 0.00004 0.00000 0.00572 0.00583 1.83085 D2 -1.87180 -0.00009 0.00000 0.00550 0.00568 -1.86612 D3 0.07468 -0.00012 0.00000 -0.03113 -0.03151 0.04317 D4 -3.10460 0.00025 0.00000 -0.01127 -0.01120 -3.11580 D5 -0.31423 0.00006 0.00000 -0.01502 -0.01494 -0.32917 D6 0.62092 0.00036 0.00000 -0.00947 -0.00936 0.61155 D7 -2.87191 0.00016 0.00000 -0.01321 -0.01310 -2.88501 D8 -1.61828 0.00040 0.00000 -0.00368 -0.00378 -1.62206 D9 1.17208 0.00020 0.00000 -0.00743 -0.00752 1.16457 D10 -2.18151 0.00026 0.00000 0.04663 0.04650 -2.13501 D11 -0.16650 0.00017 0.00000 0.06999 0.07053 -0.09597 D12 2.02417 0.00048 0.00000 0.03550 0.03542 2.05960 D13 2.02757 0.00040 0.00000 0.03603 0.03616 2.06373 D14 -2.17966 0.00010 0.00000 0.04904 0.04892 -2.13074 D15 -0.16677 0.00018 0.00000 0.07262 0.07208 -0.09469 D16 3.09123 0.00018 0.00000 0.04246 0.04256 3.13380 D17 -0.63650 0.00041 0.00000 0.03706 0.03705 -0.59945 D18 1.61611 -0.00009 0.00000 0.00993 0.00999 1.62610 D19 0.30131 0.00034 0.00000 0.04639 0.04648 0.34779 D20 2.85676 0.00058 0.00000 0.04099 0.04096 2.89773 D21 -1.17381 0.00008 0.00000 0.01386 0.01391 -1.15990 D22 1.88283 -0.00091 0.00000 -0.01201 -0.01137 1.87145 D23 -1.81722 -0.00056 0.00000 -0.01554 -0.01499 -1.83221 D24 -0.07980 -0.00002 0.00000 0.04199 0.04301 -0.03679 D25 -2.01623 0.00004 0.00000 -0.04334 -0.04332 -2.05954 D26 2.19018 -0.00012 0.00000 -0.05821 -0.05793 2.13226 D27 0.17907 -0.00012 0.00000 -0.09760 -0.09793 0.08115 D28 2.18274 0.00048 0.00000 -0.06154 -0.06130 2.12144 D29 0.17930 -0.00015 0.00000 -0.10025 -0.09919 0.08011 D30 -2.02500 0.00041 0.00000 -0.04297 -0.04334 -2.06834 D31 -0.08000 0.00002 0.00000 0.04417 0.04404 -0.03596 D32 -1.82859 0.00029 0.00000 0.00161 0.00212 -1.82647 D33 1.88095 0.00008 0.00000 -0.03818 -0.03740 1.84355 D34 1.60851 0.00044 0.00000 0.01417 0.01437 1.62288 D35 -1.17186 0.00024 0.00000 -0.02192 -0.02179 -1.19365 D36 3.09663 0.00020 0.00000 0.03429 0.03432 3.13095 D37 0.31626 0.00001 0.00000 -0.00181 -0.00184 0.31442 D38 -0.64525 0.00070 0.00000 0.07581 0.07561 -0.56964 D39 2.85756 0.00051 0.00000 0.03971 0.03945 2.89701 D40 -1.61463 0.00023 0.00000 -0.01251 -0.01281 -1.62744 D41 -3.10044 -0.00002 0.00000 -0.02589 -0.02584 -3.12629 D42 0.62774 0.00035 0.00000 -0.04992 -0.04992 0.57781 D43 1.16611 0.00035 0.00000 0.02389 0.02363 1.18974 D44 -0.31970 0.00011 0.00000 0.01051 0.01060 -0.30910 D45 -2.87471 0.00047 0.00000 -0.01353 -0.01348 -2.88819 D46 0.07489 -0.00012 0.00000 -0.03336 -0.03282 0.04207 D47 -1.87305 -0.00058 0.00000 0.02280 0.02297 -1.85008 D48 1.82610 -0.00011 0.00000 -0.00160 -0.00148 1.82462 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.100015 0.001800 NO RMS Displacement 0.021840 0.001200 NO Predicted change in Energy=-1.182399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303692 -0.567297 0.993753 2 1 0 1.397615 -0.047452 1.930844 3 1 0 1.786499 -1.526614 0.971875 4 6 0 1.246291 0.157932 -0.189226 5 6 0 1.094128 -0.514326 -1.393211 6 1 0 0.989655 1.201631 -0.142179 7 1 0 1.041675 0.041344 -2.312501 8 1 0 1.566661 -1.474570 -1.475172 9 6 0 -0.794374 -1.216983 -1.262918 10 1 0 -0.887757 -1.740724 -2.197286 11 1 0 -1.252775 -0.248518 -1.255282 12 6 0 -0.735995 -1.931771 -0.072040 13 6 0 -0.602318 -1.258235 1.138992 14 1 0 -0.492033 -2.978380 -0.108023 15 1 0 -0.543662 -1.819604 2.054706 16 1 0 -1.059997 -0.290721 1.245500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075733 0.000000 3 H 1.074183 1.805207 0.000000 4 C 1.388773 2.135363 2.116052 0.000000 5 C 2.396731 3.370373 2.664158 1.387323 0.000000 6 H 2.125575 2.454397 3.052769 1.075817 2.126148 7 H 3.372004 4.259173 3.714887 2.136296 1.075461 8 H 2.643461 3.696780 2.457453 2.102702 1.073347 9 C 3.149053 4.046324 3.427985 2.684682 2.019193 10 H 4.045010 5.013138 4.152237 3.491613 2.465452 11 H 3.419839 4.149264 3.978812 2.747181 2.365931 12 C 2.675449 3.480588 2.759871 2.882715 2.665332 13 C 2.032576 2.468351 2.409648 2.680866 3.137415 14 H 3.201852 4.039566 2.909556 3.586755 3.199870 15 H 2.471155 2.631429 2.586120 3.485657 4.034133 16 H 2.393094 2.562955 3.115260 2.752942 3.413656 6 7 8 9 10 6 H 0.000000 7 H 2.461559 0.000000 8 H 3.044972 1.809620 0.000000 9 C 3.207571 2.460912 2.384510 0.000000 10 H 4.050382 2.629020 2.572247 1.075206 0.000000 11 H 2.893169 2.542879 3.082332 1.071500 1.802023 12 C 3.577849 3.474617 2.734966 1.390152 2.139206 13 C 3.197924 4.037873 3.403692 2.409929 3.383048 14 H 4.434981 4.041128 2.892881 2.127842 2.460367 15 H 4.037973 5.004889 4.127050 3.381218 4.266621 16 H 2.890302 4.145680 3.962686 2.687132 3.739645 11 12 13 14 15 11 H 0.000000 12 C 2.121429 0.000000 13 C 2.678650 1.392163 0.000000 14 H 3.057298 1.075268 2.127465 0.000000 15 H 3.731912 2.138368 1.075689 2.454144 0.000000 16 H 2.508556 2.129303 1.075591 3.062371 1.805242 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 1.036661 1.152023 0.264399 2 1 0 1.403382 2.066235 -0.167960 3 1 0 0.884060 1.197326 1.326721 4 6 0 1.414146 -0.065832 -0.286076 5 6 0 0.914659 -1.241582 0.255026 6 1 0 1.800313 -0.080234 -1.290094 7 1 0 1.197046 -2.187937 -0.170751 8 1 0 0.753595 -1.256639 1.316112 9 6 0 -1.037276 -1.159955 -0.255296 10 1 0 -1.405805 -2.071237 0.180385 11 1 0 -0.859308 -1.218845 -1.310271 12 6 0 -1.408051 0.065325 0.286680 13 6 0 -0.923053 1.247240 -0.266468 14 1 0 -1.806367 0.090354 1.285138 15 1 0 -1.203582 2.190570 0.167744 16 1 0 -0.745849 1.287090 -1.326613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6143704 4.0211951 2.4795063 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 231.9071959141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000264 0.000731 0.008489 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.618816356 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 0.000824495 0.001067467 -0.000342957 2 1 -0.000271980 -0.000013817 -0.000028009 3 1 -0.000509538 -0.000306886 0.001765286 4 6 -0.001521811 0.001423392 0.002187584 5 6 0.002187126 -0.002309119 -0.000666381 6 1 0.000382479 0.000036821 -0.000006731 7 1 -0.000294526 -0.000296754 -0.000041452 8 1 0.000603954 -0.000327763 -0.003863803 9 6 0.003702096 0.000886578 0.002458204 10 1 0.000603191 -0.000643029 0.000146760 11 1 -0.003248129 0.000537026 -0.000677701 12 6 -0.004267968 0.002744287 0.003105138 13 6 0.001700435 -0.000758628 -0.003921457 14 1 0.000159133 -0.000004124 -0.000127166 15 1 0.000320385 -0.000297902 -0.000340602 16 1 -0.000369343 -0.001737551 0.000353287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004267968 RMS 0.001654465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607388 RMS 0.000780078 Search for a saddle point. Step number 23 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 9 10 11 12 13 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05820 0.00578 0.00746 0.01402 0.01502 Eigenvalues --- 0.01547 0.01903 0.02315 0.02512 0.02721 Eigenvalues --- 0.02892 0.03016 0.03514 0.03667 0.04187 Eigenvalues --- 0.04778 0.06398 0.06999 0.07327 0.07640 Eigenvalues --- 0.07820 0.08711 0.09246 0.10946 0.14087 Eigenvalues --- 0.14455 0.14649 0.19603 0.26444 0.28941 Eigenvalues --- 0.32364 0.36036 0.38740 0.39088 0.40039 Eigenvalues --- 0.40217 0.40301 0.40361 0.40399 0.45171 Eigenvalues --- 0.47599 0.54818 Eigenvectors required to have negative eigenvalues: R10 R5 R11 A16 A17 1 -0.20984 0.20867 -0.20342 0.20013 -0.19247 A24 D33 A30 A34 A19 1 -0.18901 0.18856 -0.18782 0.18681 0.18253 RFO step: Lambda0=4.597619299D-05 Lambda=-1.02888197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01712472 RMS(Int)= 0.00035911 Iteration 2 RMS(Cart)= 0.00033332 RMS(Int)= 0.00020136 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 -0.00005 0.00000 0.00043 0.00043 2.03327 R2 2.02991 0.00029 0.00000 0.00100 0.00096 2.03087 R3 2.62440 0.00045 0.00000 0.00308 0.00306 2.62746 R4 4.52229 -0.00030 0.00000 0.00314 0.00311 4.52540 R5 4.55357 -0.00011 0.00000 -0.02993 -0.03000 4.52358 R6 2.62166 0.00307 0.00000 0.00380 0.00382 2.62548 R7 2.03300 -0.00006 0.00000 0.00008 0.00008 2.03308 R8 2.03233 -0.00010 0.00000 0.00100 0.00100 2.03333 R9 2.02833 0.00000 0.00000 0.00168 0.00161 2.02994 R10 4.47096 0.00127 0.00000 0.06090 0.06082 4.53178 R11 4.50607 0.00067 0.00000 0.01715 0.01733 4.52340 R12 2.03184 0.00013 0.00000 0.00122 0.00122 2.03306 R13 2.02484 0.00069 0.00000 0.00537 0.00546 2.03030 R14 2.62701 -0.00051 0.00000 -0.00323 -0.00321 2.62380 R15 2.63081 -0.00361 0.00000 -0.00517 -0.00519 2.62561 R16 2.03196 0.00004 0.00000 0.00104 0.00104 2.03300 R17 2.03276 -0.00012 0.00000 0.00032 0.00032 2.03308 R18 2.03257 -0.00092 0.00000 -0.00251 -0.00246 2.03011 A1 1.99333 -0.00019 0.00000 -0.00623 -0.00622 1.98711 A2 2.08666 0.00005 0.00000 -0.00825 -0.00816 2.07850 A3 1.50951 0.00022 0.00000 -0.01286 -0.01276 1.49675 A4 2.05737 0.00048 0.00000 0.01472 0.01461 2.07197 A5 2.15232 -0.00055 0.00000 -0.00784 -0.00812 2.14420 A6 1.55923 -0.00029 0.00000 0.01572 0.01566 1.57489 A7 0.99267 0.00024 0.00000 0.00054 0.00031 0.99298 A8 2.08373 0.00039 0.00000 0.01787 0.01783 2.10156 A9 2.07057 -0.00022 0.00000 -0.00817 -0.00810 2.06247 A10 2.07361 -0.00020 0.00000 -0.01009 -0.01011 2.06350 A11 2.09071 -0.00004 0.00000 -0.01100 -0.01108 2.07963 A12 2.03924 0.00157 0.00000 0.03648 0.03640 2.07563 A13 1.57456 -0.00177 0.00000 -0.00125 -0.00147 1.57309 A14 2.00252 -0.00100 0.00000 -0.01578 -0.01577 1.98675 A15 1.51417 0.00014 0.00000 -0.01801 -0.01798 1.49620 A16 2.14321 0.00065 0.00000 -0.00403 -0.00449 2.13872 A17 1.00113 -0.00058 0.00000 -0.00309 -0.00346 0.99767 A18 1.52680 -0.00122 0.00000 -0.03069 -0.03045 1.49635 A19 2.11984 0.00069 0.00000 0.02532 0.02477 2.14461 A20 1.54992 0.00150 0.00000 0.02868 0.02855 1.57848 A21 1.99249 0.00046 0.00000 -0.00438 -0.00436 1.98812 A22 2.09166 -0.00018 0.00000 -0.01204 -0.01200 2.07966 A23 2.06758 -0.00085 0.00000 0.00109 0.00050 2.06808 A24 1.01652 -0.00082 0.00000 -0.02229 -0.02254 0.99397 A25 2.09493 0.00028 0.00000 0.00403 0.00383 2.09876 A26 2.07297 -0.00044 0.00000 -0.00808 -0.00818 2.06479 A27 2.06944 0.00006 0.00000 -0.00520 -0.00536 2.06408 A28 1.55177 0.00140 0.00000 0.02569 0.02550 1.57727 A29 1.51763 -0.00043 0.00000 -0.02214 -0.02208 1.49555 A30 2.12809 0.00002 0.00000 0.01804 0.01788 2.14597 A31 2.08665 0.00013 0.00000 -0.00711 -0.00709 2.07956 A32 2.07199 -0.00102 0.00000 -0.00335 -0.00364 2.06835 A33 1.99143 0.00038 0.00000 -0.00308 -0.00314 1.98828 A34 1.00669 0.00026 0.00000 -0.01430 -0.01456 0.99212 D1 1.83085 0.00000 0.00000 -0.00484 -0.00479 1.82606 D2 -1.86612 0.00060 0.00000 -0.00739 -0.00736 -1.87348 D3 0.04317 0.00018 0.00000 0.02196 0.02170 0.06487 D4 -3.11580 0.00045 0.00000 0.00941 0.00947 -3.10633 D5 -0.32917 0.00032 0.00000 0.00610 0.00616 -0.32301 D6 0.61155 -0.00012 0.00000 0.01089 0.01101 0.62257 D7 -2.88501 -0.00025 0.00000 0.00758 0.00770 -2.87730 D8 -1.62206 0.00054 0.00000 0.00402 0.00405 -1.61801 D9 1.16457 0.00041 0.00000 0.00071 0.00074 1.16531 D10 -2.13501 -0.00023 0.00000 -0.03056 -0.03063 -2.16564 D11 -0.09597 -0.00045 0.00000 -0.04934 -0.04907 -0.14503 D12 2.05960 -0.00029 0.00000 -0.02169 -0.02174 2.03786 D13 2.06373 -0.00070 0.00000 -0.02821 -0.02794 2.03579 D14 -2.13074 -0.00064 0.00000 -0.03604 -0.03606 -2.16680 D15 -0.09469 -0.00047 0.00000 -0.05003 -0.05049 -0.14518 D16 3.13380 -0.00071 0.00000 -0.03200 -0.03190 3.10189 D17 -0.59945 -0.00010 0.00000 -0.01964 -0.01950 -0.61896 D18 1.62610 0.00015 0.00000 -0.01088 -0.01084 1.61526 D19 0.34779 -0.00058 0.00000 -0.02908 -0.02900 0.31879 D20 2.89773 0.00003 0.00000 -0.01673 -0.01660 2.88112 D21 -1.15990 0.00028 0.00000 -0.00797 -0.00794 -1.16785 D22 1.87145 -0.00111 0.00000 -0.00312 -0.00283 1.86862 D23 -1.83221 -0.00026 0.00000 0.00908 0.00932 -1.82289 D24 -0.03679 -0.00044 0.00000 -0.02967 -0.02904 -0.06583 D25 -2.05954 0.00009 0.00000 0.02326 0.02335 -2.03619 D26 2.13226 0.00003 0.00000 0.03370 0.03375 2.16600 D27 0.08115 0.00098 0.00000 0.06661 0.06630 0.14744 D28 2.12144 0.00089 0.00000 0.04803 0.04815 2.16959 D29 0.08011 0.00096 0.00000 0.06705 0.06781 0.14793 D30 -2.06834 0.00067 0.00000 0.03568 0.03532 -2.03302 D31 -0.03596 -0.00043 0.00000 -0.03001 -0.03026 -0.06623 D32 -1.82647 0.00043 0.00000 -0.00156 -0.00141 -1.82788 D33 1.84355 0.00151 0.00000 0.03036 0.03061 1.87416 D34 1.62288 0.00061 0.00000 -0.00520 -0.00519 1.61769 D35 -1.19365 0.00095 0.00000 0.02760 0.02756 -1.16609 D36 3.13095 0.00007 0.00000 -0.02342 -0.02344 3.10751 D37 0.31442 0.00042 0.00000 0.00938 0.00932 0.32373 D38 -0.56964 -0.00089 0.00000 -0.05452 -0.05454 -0.62418 D39 2.89701 -0.00054 0.00000 -0.02172 -0.02179 2.87522 D40 -1.62744 0.00054 0.00000 0.00955 0.00943 -1.61802 D41 -3.12629 0.00025 0.00000 0.01996 0.02004 -3.10625 D42 0.57781 0.00111 0.00000 0.04706 0.04698 0.62479 D43 1.18974 0.00010 0.00000 -0.02372 -0.02384 1.16590 D44 -0.30910 -0.00018 0.00000 -0.01331 -0.01323 -0.32233 D45 -2.88819 0.00067 0.00000 0.01379 0.01371 -2.87447 D46 0.04207 0.00022 0.00000 0.02256 0.02294 0.06501 D47 -1.85008 -0.00092 0.00000 -0.02514 -0.02492 -1.87501 D48 1.82462 -0.00007 0.00000 0.00179 0.00188 1.82650 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.102707 0.001800 NO RMS Displacement 0.017094 0.001200 NO Predicted change in Energy=-5.177996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298202 -0.568472 1.002053 2 1 0 1.380815 -0.030850 1.930401 3 1 0 1.779971 -1.529076 1.011790 4 6 0 1.254440 0.144854 -0.190608 5 6 0 1.105941 -0.518951 -1.402051 6 1 0 1.001567 1.189727 -0.148519 7 1 0 1.037483 0.055251 -2.309442 8 1 0 1.572490 -1.478109 -1.529522 9 6 0 -0.790705 -1.209847 -1.259249 10 1 0 -0.876730 -1.745878 -2.188078 11 1 0 -1.273034 -0.249825 -1.264212 12 6 0 -0.746236 -1.922598 -0.068530 13 6 0 -0.594655 -1.255953 1.141049 14 1 0 -0.495736 -2.968069 -0.108888 15 1 0 -0.529417 -1.827806 2.050005 16 1 0 -1.067092 -0.298685 1.261634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075961 0.000000 3 H 1.074689 1.802180 0.000000 4 C 1.390392 2.132023 2.126967 0.000000 5 C 2.412288 3.379206 2.702091 1.389346 0.000000 6 H 2.122044 2.440399 3.056816 1.075860 2.121748 7 H 3.379794 4.254593 3.753927 2.131797 1.075990 8 H 2.703987 3.755311 2.550277 2.127876 1.074198 9 C 3.144580 4.034774 3.444982 2.675785 2.023609 10 H 4.036527 4.999969 4.164639 3.479459 2.460522 11 H 3.442201 4.158896 4.017152 2.774260 2.398114 12 C 2.675730 3.478330 2.775549 2.879577 2.679377 13 C 2.018628 2.454880 2.393774 2.674832 3.146833 14 H 3.195382 4.038242 2.916412 3.572125 3.199346 15 H 2.454449 2.625327 2.549589 3.477626 4.037844 16 H 2.394741 2.551712 3.111600 2.774031 3.444678 6 7 8 9 10 6 H 0.000000 7 H 2.440884 0.000000 8 H 3.057854 1.801583 0.000000 9 C 3.194358 2.458790 2.393679 0.000000 10 H 4.038017 2.631161 2.550308 1.075849 0.000000 11 H 2.913913 2.554225 3.110639 1.074388 1.802432 12 C 3.570404 3.480694 2.776429 1.388454 2.130902 13 C 3.192533 4.035966 3.446421 2.408733 3.376785 14 H 4.419361 4.041492 2.918173 2.121716 2.441707 15 H 4.035211 5.000586 4.165731 3.376582 4.253080 16 H 2.912603 4.160180 4.018580 2.694710 3.745813 11 12 13 14 15 11 H 0.000000 12 C 2.122580 0.000000 13 C 2.694026 1.389415 0.000000 14 H 3.054147 1.075820 2.122138 0.000000 15 H 3.745267 2.131710 1.075859 2.441753 0.000000 16 H 2.534699 2.123530 1.074290 3.054568 1.802452 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 0.966857 1.213202 0.257308 2 1 0 1.282015 2.136896 -0.195635 3 1 0 0.814743 1.279537 1.319108 4 6 0 1.411919 0.010504 -0.279931 5 6 0 0.988771 -1.198986 0.257063 6 1 0 1.796399 0.014441 -1.284737 7 1 0 1.316467 -2.117557 -0.197465 8 1 0 0.833642 -1.270670 1.317581 9 6 0 -0.968478 -1.211379 -0.256760 10 1 0 -1.285499 -2.135873 0.192974 11 1 0 -0.817456 -1.272998 -1.318695 12 6 0 -1.412512 -0.010562 0.280526 13 6 0 -0.985104 1.197296 -0.256944 14 1 0 -1.799386 -0.012973 1.284374 15 1 0 -1.314202 2.117110 0.193733 16 1 0 -0.835444 1.261637 -1.318811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941704 4.0324076 2.4739388 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 231.7882777782 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.000704 -0.001139 -0.027368 Ang= -3.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619305005 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000643323 -0.000210947 -0.000466350 2 1 0.000038853 0.000088215 -0.000078311 3 1 -0.000109438 0.000270865 0.000189787 4 6 0.000049168 -0.000592027 -0.000331121 5 6 -0.000090049 0.000575832 0.000689681 6 1 0.000282636 0.000041952 -0.000103960 7 1 -0.000020919 0.000117562 0.000148245 8 1 0.000099070 0.000061915 0.000063614 9 6 -0.001257682 -0.000262761 0.000202029 10 1 0.000215569 -0.000008986 -0.000064920 11 1 0.000423073 0.000161221 -0.000618442 12 6 0.000617072 -0.000538643 -0.000398063 13 6 0.000429218 0.000324843 0.000220199 14 1 -0.000147247 -0.000064602 -0.000008220 15 1 -0.000109800 -0.000073526 0.000011909 16 1 0.000223800 0.000109088 0.000543922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257682 RMS 0.000357530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744251 RMS 0.000180469 Search for a saddle point. Step number 24 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 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06165 0.00587 0.01041 0.01386 0.01495 Eigenvalues --- 0.01613 0.02032 0.02313 0.02551 0.02813 Eigenvalues --- 0.02936 0.03043 0.03520 0.03700 0.04227 Eigenvalues --- 0.05065 0.06367 0.07092 0.07317 0.07640 Eigenvalues --- 0.07842 0.09064 0.09199 0.10880 0.14030 Eigenvalues --- 0.14383 0.14610 0.19591 0.26372 0.28833 Eigenvalues --- 0.32430 0.35961 0.38760 0.39085 0.40070 Eigenvalues --- 0.40217 0.40303 0.40361 0.40395 0.45546 Eigenvalues --- 0.47608 0.54825 Eigenvectors required to have negative eigenvalues: R10 R11 A30 R5 A34 1 0.26950 0.22620 0.20393 -0.19897 -0.19738 A16 A17 D47 D33 A7 1 -0.19584 0.18537 -0.17720 -0.17611 -0.16736 RFO step: Lambda0=6.837943257D-06 Lambda=-4.36167848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442069 RMS(Int)= 0.00002101 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 0.00003 0.00003 2.03330 R2 2.03087 -0.00012 0.00000 -0.00086 -0.00086 2.03001 R3 2.62746 -0.00020 0.00000 -0.00271 -0.00271 2.62475 R4 4.52540 -0.00018 0.00000 -0.00409 -0.00410 4.52131 R5 4.52358 -0.00031 0.00000 -0.00292 -0.00292 4.52066 R6 2.62548 -0.00074 0.00000 0.00012 0.00012 2.62560 R7 2.03308 -0.00003 0.00000 -0.00005 -0.00005 2.03304 R8 2.03333 -0.00006 0.00000 -0.00004 -0.00004 2.03329 R9 2.02994 0.00007 0.00000 0.00019 0.00019 2.03013 R10 4.53178 -0.00003 0.00000 -0.01087 -0.01087 4.52091 R11 4.52340 0.00007 0.00000 -0.00089 -0.00089 4.52251 R12 2.03306 0.00004 0.00000 0.00036 0.00036 2.03342 R13 2.03030 0.00010 0.00000 0.00001 0.00001 2.03031 R14 2.62380 0.00027 0.00000 0.00221 0.00220 2.62600 R15 2.62561 0.00073 0.00000 -0.00057 -0.00057 2.62504 R16 2.03300 0.00003 0.00000 0.00008 0.00008 2.03309 R17 2.03308 0.00004 0.00000 0.00026 0.00026 2.03334 R18 2.03011 0.00015 0.00000 -0.00011 -0.00011 2.03000 A1 1.98711 0.00005 0.00000 0.00016 0.00014 1.98725 A2 2.07850 -0.00003 0.00000 -0.00098 -0.00098 2.07753 A3 1.49675 -0.00009 0.00000 -0.00375 -0.00375 1.49300 A4 2.07197 -0.00015 0.00000 0.00168 0.00169 2.07366 A5 2.14420 0.00003 0.00000 -0.00411 -0.00413 2.14006 A6 1.57489 0.00031 0.00000 0.00550 0.00551 1.58040 A7 0.99298 0.00002 0.00000 0.00373 0.00371 0.99669 A8 2.10156 0.00000 0.00000 0.00124 0.00124 2.10280 A9 2.06247 0.00009 0.00000 0.00078 0.00078 2.06325 A10 2.06350 -0.00006 0.00000 -0.00090 -0.00090 2.06260 A11 2.07963 -0.00002 0.00000 -0.00307 -0.00307 2.07655 A12 2.07563 -0.00022 0.00000 -0.00099 -0.00101 2.07462 A13 1.57309 0.00041 0.00000 0.00689 0.00689 1.57998 A14 1.98675 0.00015 0.00000 -0.00072 -0.00074 1.98601 A15 1.49620 -0.00009 0.00000 -0.00279 -0.00279 1.49341 A16 2.13872 -0.00017 0.00000 0.00322 0.00321 2.14193 A17 0.99767 0.00018 0.00000 -0.00254 -0.00256 0.99512 A18 1.49635 0.00011 0.00000 -0.00420 -0.00421 1.49214 A19 2.14461 -0.00026 0.00000 -0.00393 -0.00394 2.14066 A20 1.57848 -0.00032 0.00000 0.00033 0.00033 1.57881 A21 1.98812 -0.00011 0.00000 -0.00167 -0.00168 1.98644 A22 2.07966 -0.00005 0.00000 -0.00309 -0.00309 2.07657 A23 2.06808 0.00041 0.00000 0.00809 0.00809 2.07616 A24 0.99397 0.00023 0.00000 0.00188 0.00186 0.99583 A25 2.09876 0.00001 0.00000 0.00470 0.00469 2.10345 A26 2.06479 0.00001 0.00000 -0.00254 -0.00254 2.06225 A27 2.06408 -0.00002 0.00000 -0.00138 -0.00138 2.06270 A28 1.57727 -0.00016 0.00000 0.00196 0.00196 1.57923 A29 1.49555 0.00008 0.00000 -0.00150 -0.00150 1.49405 A30 2.14597 -0.00003 0.00000 -0.00541 -0.00543 2.14054 A31 2.07956 -0.00010 0.00000 -0.00234 -0.00234 2.07722 A32 2.06835 0.00025 0.00000 0.00629 0.00630 2.07466 A33 1.98828 -0.00011 0.00000 -0.00197 -0.00198 1.98631 A34 0.99212 -0.00003 0.00000 0.00430 0.00428 0.99640 D1 1.82606 0.00000 0.00000 -0.00115 -0.00115 1.82490 D2 -1.87348 -0.00025 0.00000 -0.00002 -0.00002 -1.87350 D3 0.06487 0.00008 0.00000 0.00606 0.00605 0.07093 D4 -3.10633 -0.00013 0.00000 0.00401 0.00401 -3.10231 D5 -0.32301 -0.00003 0.00000 0.00729 0.00729 -0.31573 D6 0.62257 0.00011 0.00000 0.00240 0.00240 0.62497 D7 -2.87730 0.00021 0.00000 0.00567 0.00568 -2.87163 D8 -1.61801 -0.00007 0.00000 0.00282 0.00282 -1.61518 D9 1.16531 0.00003 0.00000 0.00610 0.00610 1.17141 D10 -2.16564 -0.00016 0.00000 -0.01017 -0.01018 -2.17582 D11 -0.14503 -0.00016 0.00000 -0.01348 -0.01347 -0.15851 D12 2.03786 -0.00010 0.00000 -0.00887 -0.00887 2.02899 D13 2.03579 0.00002 0.00000 -0.00628 -0.00628 2.02951 D14 -2.16680 -0.00008 0.00000 -0.00873 -0.00873 -2.17554 D15 -0.14518 -0.00016 0.00000 -0.01338 -0.01337 -0.15855 D16 3.10189 0.00011 0.00000 0.00191 0.00190 3.10379 D17 -0.61896 0.00000 0.00000 -0.00723 -0.00723 -0.62619 D18 1.61526 -0.00002 0.00000 0.00112 0.00112 1.61638 D19 0.31879 -0.00002 0.00000 -0.00170 -0.00171 0.31708 D20 2.88112 -0.00014 0.00000 -0.01085 -0.01084 2.87028 D21 -1.16785 -0.00015 0.00000 -0.00249 -0.00249 -1.17033 D22 1.86862 0.00019 0.00000 0.00603 0.00602 1.87464 D23 -1.82289 0.00003 0.00000 -0.00339 -0.00340 -1.82629 D24 -0.06583 -0.00006 0.00000 -0.00576 -0.00579 -0.07162 D25 -2.03619 0.00017 0.00000 0.00695 0.00694 -2.02926 D26 2.16600 0.00022 0.00000 0.01050 0.01050 2.17650 D27 0.14744 0.00013 0.00000 0.01253 0.01256 0.16000 D28 2.16959 0.00001 0.00000 0.00619 0.00620 2.17579 D29 0.14793 0.00012 0.00000 0.01199 0.01196 0.15989 D30 -2.03302 -0.00002 0.00000 0.00321 0.00321 -2.02981 D31 -0.06623 -0.00005 0.00000 -0.00531 -0.00529 -0.07152 D32 -1.82788 0.00003 0.00000 0.00376 0.00375 -1.82413 D33 1.87416 -0.00037 0.00000 -0.00079 -0.00081 1.87335 D34 1.61769 -0.00021 0.00000 -0.00120 -0.00121 1.61648 D35 -1.16609 -0.00021 0.00000 -0.00329 -0.00329 -1.16937 D36 3.10751 -0.00026 0.00000 -0.00572 -0.00572 3.10179 D37 0.32373 -0.00026 0.00000 -0.00780 -0.00780 0.31594 D38 -0.62418 0.00016 0.00000 -0.00021 -0.00021 -0.62440 D39 2.87522 0.00016 0.00000 -0.00229 -0.00229 2.87294 D40 -1.61802 0.00001 0.00000 0.00231 0.00231 -1.61571 D41 -3.10625 0.00000 0.00000 0.00284 0.00284 -3.10340 D42 0.62479 -0.00004 0.00000 -0.00015 -0.00015 0.62465 D43 1.16590 0.00001 0.00000 0.00416 0.00416 1.17006 D44 -0.32233 0.00000 0.00000 0.00468 0.00469 -0.31764 D45 -2.87447 -0.00003 0.00000 0.00170 0.00170 -2.87278 D46 0.06501 0.00007 0.00000 0.00597 0.00596 0.07096 D47 -1.87501 0.00011 0.00000 0.00193 0.00195 -1.87306 D48 1.82650 0.00008 0.00000 -0.00060 -0.00059 1.82591 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021923 0.001800 NO RMS Displacement 0.004416 0.001200 NO Predicted change in Energy=-1.843875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298288 -0.566055 1.001995 2 1 0 1.380631 -0.025898 1.928914 3 1 0 1.778211 -1.527038 1.014940 4 6 0 1.254839 0.144461 -0.190683 5 6 0 1.101963 -0.519619 -1.401503 6 1 0 1.008664 1.190986 -0.150614 7 1 0 1.036040 0.056946 -2.307558 8 1 0 1.570992 -1.477469 -1.530531 9 6 0 -0.791839 -1.209521 -1.260942 10 1 0 -0.873257 -1.750157 -2.187734 11 1 0 -1.271644 -0.248332 -1.275813 12 6 0 -0.747701 -1.921021 -0.068104 13 6 0 -0.595425 -1.258438 1.143272 14 1 0 -0.499832 -2.967111 -0.109780 15 1 0 -0.528609 -1.835479 2.048989 16 1 0 -1.064015 -0.300540 1.272984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 H 1.074235 1.801898 0.000000 4 C 1.388957 2.130149 2.126347 0.000000 5 C 2.411950 3.378327 2.703960 1.389410 0.000000 6 H 2.121222 2.437951 3.055875 1.075836 2.121226 7 H 3.377876 4.251271 3.754839 2.129952 1.075969 8 H 2.705315 3.756468 2.554373 2.127393 1.074296 9 C 3.146994 4.036802 3.447552 2.677240 2.020447 10 H 4.036345 4.999987 4.163795 3.479452 2.456395 11 H 3.448755 4.165851 4.022966 2.777573 2.392363 12 C 2.677147 3.479851 2.776407 2.879480 2.676403 13 C 2.021263 2.457882 2.392229 2.677879 3.146881 14 H 3.199117 4.042665 2.920323 3.573134 3.197578 15 H 2.458697 2.633287 2.546726 3.480945 4.036849 16 H 2.392574 2.545971 3.106305 2.778026 3.448527 6 7 8 9 10 6 H 0.000000 7 H 2.437048 0.000000 8 H 3.056311 1.801214 0.000000 9 C 3.199543 2.457740 2.393208 0.000000 10 H 4.042500 2.631614 2.545708 1.076039 0.000000 11 H 2.921903 2.546193 3.107448 1.074392 1.801607 12 C 3.574383 3.479833 2.777007 1.389620 2.130209 13 C 3.201082 4.037343 3.448269 2.412720 3.378547 14 H 4.423460 4.041540 2.919910 2.121218 2.436866 15 H 4.044868 5.000890 4.165268 3.378870 4.251575 16 H 2.923574 4.166331 4.023446 2.705755 3.756907 11 12 13 14 15 11 H 0.000000 12 C 2.128606 0.000000 13 C 2.707316 1.389113 0.000000 14 H 3.057300 1.075862 2.121047 0.000000 15 H 3.758384 2.130118 1.075995 2.437561 0.000000 16 H 2.557773 2.127094 1.074230 3.056295 1.801356 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 0.975481 1.207659 0.256211 2 1 0 1.297507 2.127898 -0.198967 3 1 0 0.820963 1.278303 1.316926 4 6 0 1.412864 0.002333 -0.277724 5 6 0 0.978696 -1.204289 0.257086 6 1 0 1.804729 0.002234 -1.279654 7 1 0 1.304936 -2.123366 -0.197418 8 1 0 0.825167 -1.276066 1.317930 9 6 0 -0.975145 -1.207880 -0.257403 10 1 0 -1.296693 -2.127906 0.198686 11 1 0 -0.820303 -1.280437 -1.318099 12 6 0 -1.412533 -0.002318 0.277722 13 6 0 -0.979742 1.204836 -0.256232 14 1 0 -1.802669 -0.003690 1.280354 15 1 0 -1.305501 2.123659 0.199190 16 1 0 -0.825864 1.277330 -1.316910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906617 4.0324833 2.4712371 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 231.7459660937 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000103 0.000394 0.002917 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321407 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000201111 -0.000100571 0.000041246 2 1 0.000001743 -0.000029711 0.000004556 3 1 -0.000002519 -0.000005119 0.000133290 4 6 -0.000204619 0.000052921 -0.000029016 5 6 0.000012999 0.000000498 -0.000087530 6 1 0.000011806 0.000017560 0.000020166 7 1 -0.000068154 0.000000239 -0.000042588 8 1 -0.000070436 -0.000011239 0.000035985 9 6 0.000373721 -0.000014190 -0.000007288 10 1 -0.000067847 0.000021276 0.000024957 11 1 -0.000022297 -0.000161709 0.000127007 12 6 0.000037589 0.000190657 -0.000130607 13 6 -0.000233520 0.000035885 -0.000072008 14 1 -0.000088221 -0.000016183 0.000004719 15 1 0.000115958 0.000003434 -0.000015921 16 1 0.000002687 0.000016252 -0.000006969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373721 RMS 0.000098352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195135 RMS 0.000051116 Search for a saddle point. Step number 25 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 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06399 0.00470 0.00850 0.01014 0.01512 Eigenvalues --- 0.01633 0.01932 0.02271 0.02581 0.02815 Eigenvalues --- 0.03061 0.03189 0.03503 0.03669 0.04213 Eigenvalues --- 0.06365 0.06861 0.07139 0.07417 0.07673 Eigenvalues --- 0.08493 0.09176 0.09661 0.10788 0.14063 Eigenvalues --- 0.14420 0.14657 0.19805 0.26466 0.28855 Eigenvalues --- 0.32605 0.36034 0.38795 0.39085 0.40130 Eigenvalues --- 0.40227 0.40312 0.40378 0.40394 0.46059 Eigenvalues --- 0.47685 0.54881 Eigenvectors required to have negative eigenvalues: R10 R5 A16 R11 A17 1 -0.25225 0.21278 0.20418 -0.20061 -0.19416 A30 A34 D33 D22 D47 1 -0.19112 0.18605 0.17754 0.17215 0.17186 RFO step: Lambda0=1.111292584D-07 Lambda=-2.21926897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082879 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00001 0.00000 0.00004 0.00004 2.03335 R2 2.03001 -0.00005 0.00000 -0.00002 -0.00002 2.02999 R3 2.62475 0.00011 0.00000 0.00066 0.00066 2.62540 R4 4.52131 0.00003 0.00000 -0.00006 -0.00006 4.52125 R5 4.52066 0.00005 0.00000 -0.00013 -0.00013 4.52053 R6 2.62560 0.00007 0.00000 -0.00022 -0.00022 2.62539 R7 2.03304 0.00002 0.00000 0.00003 0.00003 2.03307 R8 2.03329 0.00004 0.00000 0.00006 0.00006 2.03334 R9 2.03013 0.00002 0.00000 -0.00003 -0.00003 2.03009 R10 4.52091 -0.00010 0.00000 -0.00021 -0.00021 4.52070 R11 4.52251 -0.00009 0.00000 -0.00116 -0.00116 4.52135 R12 2.03342 -0.00003 0.00000 -0.00008 -0.00008 2.03333 R13 2.03031 -0.00009 0.00000 -0.00034 -0.00034 2.02997 R14 2.62600 -0.00020 0.00000 -0.00074 -0.00074 2.62526 R15 2.62504 -0.00003 0.00000 0.00028 0.00028 2.62532 R16 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03307 R17 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R18 2.03000 -0.00004 0.00000 0.00008 0.00008 2.03008 A1 1.98725 -0.00006 0.00000 -0.00081 -0.00081 1.98644 A2 2.07753 -0.00001 0.00000 -0.00052 -0.00052 2.07701 A3 1.49300 0.00002 0.00000 0.00014 0.00014 1.49313 A4 2.07366 0.00011 0.00000 0.00160 0.00160 2.07526 A5 2.14006 0.00004 0.00000 0.00041 0.00041 2.14047 A6 1.58040 -0.00015 0.00000 -0.00129 -0.00129 1.57911 A7 0.99669 -0.00003 0.00000 -0.00043 -0.00043 0.99626 A8 2.10280 0.00003 0.00000 0.00055 0.00055 2.10335 A9 2.06325 -0.00005 0.00000 -0.00049 -0.00049 2.06275 A10 2.06260 0.00002 0.00000 0.00015 0.00015 2.06275 A11 2.07655 0.00002 0.00000 0.00035 0.00035 2.07690 A12 2.07462 -0.00001 0.00000 0.00004 0.00004 2.07466 A13 1.57998 -0.00003 0.00000 -0.00016 -0.00016 1.57982 A14 1.98601 0.00001 0.00000 0.00034 0.00034 1.98635 A15 1.49341 -0.00001 0.00000 -0.00034 -0.00034 1.49307 A16 2.14193 0.00001 0.00000 -0.00071 -0.00071 2.14122 A17 0.99512 -0.00003 0.00000 0.00051 0.00051 0.99563 A18 1.49214 0.00000 0.00000 0.00042 0.00042 1.49256 A19 2.14066 0.00006 0.00000 0.00015 0.00015 2.14082 A20 1.57881 0.00009 0.00000 0.00082 0.00082 1.57962 A21 1.98644 0.00002 0.00000 0.00017 0.00017 1.98661 A22 2.07657 0.00005 0.00000 0.00054 0.00054 2.07711 A23 2.07616 -0.00014 0.00000 -0.00132 -0.00132 2.07484 A24 0.99583 -0.00004 0.00000 0.00007 0.00007 0.99591 A25 2.10345 0.00001 0.00000 -0.00031 -0.00031 2.10314 A26 2.06225 0.00000 0.00000 0.00051 0.00051 2.06276 A27 2.06270 0.00000 0.00000 0.00010 0.00010 2.06280 A28 1.57923 0.00002 0.00000 0.00018 0.00018 1.57941 A29 1.49405 -0.00008 0.00000 -0.00110 -0.00110 1.49295 A30 2.14054 0.00001 0.00000 0.00040 0.00040 2.14094 A31 2.07722 0.00001 0.00000 -0.00019 -0.00019 2.07704 A32 2.07466 -0.00001 0.00000 0.00010 0.00010 2.07475 A33 1.98631 0.00002 0.00000 0.00030 0.00030 1.98661 A34 0.99640 -0.00002 0.00000 -0.00046 -0.00046 0.99595 D1 1.82490 0.00001 0.00000 0.00011 0.00011 1.82502 D2 -1.87350 0.00009 0.00000 0.00038 0.00038 -1.87312 D3 0.07093 0.00001 0.00000 0.00029 0.00029 0.07122 D4 -3.10231 0.00002 0.00000 -0.00025 -0.00025 -3.10257 D5 -0.31573 0.00003 0.00000 0.00042 0.00042 -0.31530 D6 0.62497 -0.00005 0.00000 -0.00049 -0.00049 0.62448 D7 -2.87163 -0.00004 0.00000 0.00019 0.00019 -2.87144 D8 -1.61518 -0.00005 0.00000 -0.00079 -0.00079 -1.61597 D9 1.17141 -0.00003 0.00000 -0.00012 -0.00012 1.17129 D10 -2.17582 0.00002 0.00000 0.00014 0.00014 -2.17567 D11 -0.15851 -0.00003 0.00000 -0.00065 -0.00065 -0.15916 D12 2.02899 0.00001 0.00000 0.00056 0.00056 2.02955 D13 2.02951 -0.00002 0.00000 -0.00020 -0.00020 2.02931 D14 -2.17554 -0.00001 0.00000 -0.00036 -0.00036 -2.17590 D15 -0.15855 -0.00003 0.00000 -0.00065 -0.00065 -0.15920 D16 3.10379 -0.00004 0.00000 -0.00084 -0.00084 3.10296 D17 -0.62619 0.00000 0.00000 0.00062 0.00062 -0.62557 D18 1.61638 -0.00001 0.00000 -0.00035 -0.00035 1.61604 D19 0.31708 -0.00005 0.00000 -0.00138 -0.00138 0.31569 D20 2.87028 0.00000 0.00000 0.00007 0.00007 2.87035 D21 -1.17033 -0.00002 0.00000 -0.00089 -0.00089 -1.17123 D22 1.87464 -0.00003 0.00000 -0.00066 -0.00066 1.87397 D23 -1.82629 0.00002 0.00000 0.00073 0.00073 -1.82556 D24 -0.07162 0.00002 0.00000 0.00013 0.00013 -0.07149 D25 -2.02926 -0.00001 0.00000 0.00015 0.00015 -2.02911 D26 2.17650 -0.00003 0.00000 -0.00023 -0.00023 2.17628 D27 0.16000 -0.00004 0.00000 -0.00026 -0.00026 0.15975 D28 2.17579 0.00000 0.00000 0.00034 0.00034 2.17612 D29 0.15989 -0.00003 0.00000 -0.00018 -0.00018 0.15971 D30 -2.02981 0.00004 0.00000 0.00079 0.00079 -2.02902 D31 -0.07152 0.00001 0.00000 0.00006 0.00006 -0.07146 D32 -1.82413 -0.00004 0.00000 -0.00070 -0.00070 -1.82483 D33 1.87335 0.00008 0.00000 0.00018 0.00018 1.87353 D34 1.61648 0.00001 0.00000 -0.00023 -0.00023 1.61625 D35 -1.16937 -0.00003 0.00000 -0.00119 -0.00119 -1.17056 D36 3.10179 0.00007 0.00000 0.00068 0.00068 3.10247 D37 0.31594 0.00003 0.00000 -0.00028 -0.00028 0.31566 D38 -0.62440 -0.00007 0.00000 -0.00041 -0.00041 -0.62480 D39 2.87294 -0.00011 0.00000 -0.00137 -0.00137 2.87157 D40 -1.61571 -0.00006 0.00000 -0.00092 -0.00092 -1.61663 D41 -3.10340 0.00002 0.00000 0.00024 0.00024 -3.10317 D42 0.62465 -0.00003 0.00000 -0.00026 -0.00026 0.62439 D43 1.17006 -0.00001 0.00000 0.00012 0.00012 1.17018 D44 -0.31764 0.00006 0.00000 0.00128 0.00128 -0.31636 D45 -2.87278 0.00001 0.00000 0.00078 0.00078 -2.87199 D46 0.07096 0.00001 0.00000 0.00029 0.00029 0.07125 D47 -1.87306 -0.00002 0.00000 -0.00040 -0.00040 -1.87346 D48 1.82591 -0.00007 0.00000 -0.00071 -0.00071 1.82520 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-1.054079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298519 -0.566863 1.002186 2 1 0 1.380887 -0.026437 1.928972 3 1 0 1.778184 -1.527946 1.016396 4 6 0 1.254596 0.144135 -0.190591 5 6 0 1.102014 -0.518969 -1.401850 6 1 0 1.008442 1.190648 -0.149624 7 1 0 1.034968 0.058042 -2.307575 8 1 0 1.570999 -1.476734 -1.531515 9 6 0 -0.791282 -1.210219 -1.261130 10 1 0 -0.873165 -1.750645 -2.187951 11 1 0 -1.271633 -0.249490 -1.275141 12 6 0 -0.747378 -1.921084 -0.068359 13 6 0 -0.595294 -1.257608 1.142723 14 1 0 -0.500436 -2.967422 -0.109150 15 1 0 -0.528407 -1.834213 2.048711 16 1 0 -1.063708 -0.299482 1.271730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074226 1.801435 0.000000 4 C 1.389304 2.130162 2.127632 0.000000 5 C 2.412530 3.378570 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056609 1.075852 2.121230 7 H 3.378533 4.251486 3.757194 2.130087 1.076000 8 H 2.705874 3.756923 2.556833 2.127300 1.074278 9 C 3.147026 4.036881 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479512 2.456890 11 H 3.448568 4.165568 4.023304 2.777232 2.392253 12 C 2.676877 3.479731 2.776637 2.878883 2.676635 13 C 2.020744 2.457490 2.392162 2.676696 3.146632 14 H 3.199061 4.042612 2.920796 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447688 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801427 0.000000 9 C 3.199783 2.457381 2.392596 0.000000 10 H 4.043071 2.631848 2.545560 1.075994 0.000000 11 H 2.922246 2.545761 3.106834 1.074213 1.801517 12 C 3.573846 3.479624 2.777255 1.389230 2.130151 13 C 3.199388 4.036489 3.448535 2.412295 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437393 15 H 4.042817 5.000200 4.165731 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705372 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389262 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075993 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 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 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904029 4.0336604 2.4716005 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 231.7562942523 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000018 0.000012 0.001481 Ang= 0.17 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) = -231.619322365 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000045282 0.000058459 -0.000049779 2 1 -0.000008268 -0.000001738 -0.000004022 3 1 0.000028284 0.000012098 -0.000043489 4 6 0.000033022 -0.000033931 0.000072677 5 6 0.000037405 -0.000020051 -0.000003398 6 1 0.000000445 -0.000001691 0.000009063 7 1 -0.000022221 -0.000003774 -0.000000610 8 1 -0.000041799 0.000002226 0.000010914 9 6 0.000105456 0.000022854 -0.000065793 10 1 -0.000021087 0.000002453 0.000004946 11 1 -0.000021968 0.000009431 0.000002192 12 6 0.000010443 -0.000000700 0.000077002 13 6 -0.000048722 -0.000026731 -0.000023659 14 1 -0.000030497 -0.000003477 0.000008183 15 1 0.000019546 0.000013869 0.000003524 16 1 0.000005242 -0.000029297 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105456 RMS 0.000032873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089076 RMS 0.000015317 Search for a saddle point. Step number 26 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 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06636 0.00558 0.00865 0.01233 0.01568 Eigenvalues --- 0.01662 0.02016 0.02236 0.02508 0.02813 Eigenvalues --- 0.02976 0.03275 0.03448 0.03605 0.04391 Eigenvalues --- 0.06369 0.07055 0.07241 0.07349 0.07816 Eigenvalues --- 0.08865 0.09195 0.09998 0.10754 0.14081 Eigenvalues --- 0.14429 0.14692 0.19828 0.26584 0.28848 Eigenvalues --- 0.33371 0.36065 0.38807 0.39085 0.40142 Eigenvalues --- 0.40229 0.40312 0.40384 0.40395 0.46276 Eigenvalues --- 0.47703 0.54894 Eigenvectors required to have negative eigenvalues: R10 R5 R11 R4 A16 1 -0.24758 0.20756 -0.20620 0.19133 0.19110 A30 A17 A34 D2 A5 1 -0.18495 -0.18350 0.18273 0.17867 -0.17599 RFO step: Lambda0=2.398368260D-08 Lambda=-3.50662983D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033074 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R3 2.62540 -0.00009 0.00000 -0.00020 -0.00020 2.62520 R4 4.52125 -0.00001 0.00000 -0.00059 -0.00059 4.52066 R5 4.52053 0.00001 0.00000 0.00020 0.00020 4.52074 R6 2.62539 0.00001 0.00000 -0.00004 -0.00004 2.62534 R7 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R9 2.03009 -0.00001 0.00000 -0.00016 -0.00016 2.02993 R10 4.52070 0.00000 0.00000 0.00059 0.00059 4.52129 R11 4.52135 -0.00003 0.00000 -0.00126 -0.00126 4.52009 R12 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.02997 0.00001 0.00000 0.00011 0.00011 2.03007 R14 2.62526 0.00005 0.00000 0.00016 0.00016 2.62543 R15 2.62532 -0.00005 0.00000 -0.00004 -0.00004 2.62529 R16 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R17 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R18 2.03008 -0.00002 0.00000 -0.00012 -0.00012 2.02996 A1 1.98644 0.00001 0.00000 0.00016 0.00016 1.98660 A2 2.07701 0.00000 0.00000 0.00008 0.00008 2.07709 A3 1.49313 -0.00001 0.00000 -0.00021 -0.00021 1.49292 A4 2.07526 -0.00002 0.00000 -0.00057 -0.00057 2.07469 A5 2.14047 0.00000 0.00000 0.00029 0.00029 2.14076 A6 1.57911 0.00003 0.00000 0.00056 0.00056 1.57967 A7 0.99626 0.00000 0.00000 -0.00022 -0.00022 0.99604 A8 2.10335 -0.00001 0.00000 -0.00012 -0.00012 2.10322 A9 2.06275 0.00000 0.00000 0.00013 0.00013 2.06288 A10 2.06275 0.00001 0.00000 0.00011 0.00011 2.06286 A11 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A12 2.07466 0.00000 0.00000 0.00042 0.00042 2.07509 A13 1.57982 -0.00001 0.00000 -0.00021 -0.00021 1.57961 A14 1.98635 0.00000 0.00000 0.00026 0.00026 1.98661 A15 1.49307 -0.00001 0.00000 -0.00040 -0.00040 1.49267 A16 2.14122 0.00000 0.00000 -0.00083 -0.00083 2.14039 A17 0.99563 0.00000 0.00000 0.00064 0.00064 0.99626 A18 1.49256 0.00001 0.00000 0.00051 0.00051 1.49307 A19 2.14082 0.00001 0.00000 0.00036 0.00036 2.14118 A20 1.57962 0.00000 0.00000 0.00001 0.00001 1.57963 A21 1.98661 -0.00001 0.00000 -0.00033 -0.00033 1.98627 A22 2.07711 0.00000 0.00000 -0.00017 -0.00017 2.07694 A23 2.07484 0.00000 0.00000 0.00000 0.00000 2.07483 A24 0.99591 -0.00001 0.00000 -0.00017 -0.00017 0.99573 A25 2.10314 0.00000 0.00000 0.00009 0.00009 2.10322 A26 2.06276 0.00000 0.00000 0.00004 0.00004 2.06280 A27 2.06280 0.00000 0.00000 0.00007 0.00007 2.06288 A28 1.57941 -0.00001 0.00000 -0.00003 -0.00003 1.57937 A29 1.49295 0.00001 0.00000 0.00000 0.00000 1.49294 A30 2.14094 -0.00001 0.00000 -0.00019 -0.00019 2.14076 A31 2.07704 0.00001 0.00000 0.00006 0.00006 2.07710 A32 2.07475 0.00001 0.00000 0.00013 0.00013 2.07489 A33 1.98661 -0.00001 0.00000 -0.00006 -0.00006 1.98655 A34 0.99595 0.00001 0.00000 0.00012 0.00012 0.99607 D1 1.82502 -0.00001 0.00000 0.00002 0.00002 1.82504 D2 -1.87312 -0.00002 0.00000 -0.00051 -0.00051 -1.87363 D3 0.07122 0.00000 0.00000 0.00003 0.00003 0.07124 D4 -3.10257 0.00000 0.00000 -0.00015 -0.00015 -3.10272 D5 -0.31530 0.00000 0.00000 0.00021 0.00021 -0.31509 D6 0.62448 0.00001 0.00000 0.00040 0.00040 0.62488 D7 -2.87144 0.00001 0.00000 0.00076 0.00076 -2.87068 D8 -1.61597 0.00001 0.00000 -0.00009 -0.00009 -1.61606 D9 1.17129 0.00001 0.00000 0.00027 0.00027 1.17156 D10 -2.17567 0.00000 0.00000 -0.00015 -0.00015 -2.17583 D11 -0.15916 0.00001 0.00000 -0.00004 -0.00004 -0.15920 D12 2.02955 0.00000 0.00000 -0.00020 -0.00020 2.02935 D13 2.02931 0.00001 0.00000 0.00005 0.00005 2.02937 D14 -2.17590 0.00002 0.00000 0.00012 0.00012 -2.17578 D15 -0.15920 0.00001 0.00000 0.00000 0.00000 -0.15920 D16 3.10296 -0.00001 0.00000 -0.00066 -0.00066 3.10230 D17 -0.62557 0.00001 0.00000 0.00091 0.00091 -0.62466 D18 1.61604 0.00001 0.00000 -0.00007 -0.00007 1.61596 D19 0.31569 -0.00001 0.00000 -0.00102 -0.00102 0.31467 D20 2.87035 0.00001 0.00000 0.00054 0.00054 2.87090 D21 -1.17123 0.00001 0.00000 -0.00044 -0.00044 -1.17166 D22 1.87397 0.00000 0.00000 -0.00059 -0.00059 1.87339 D23 -1.82556 0.00001 0.00000 0.00086 0.00086 -1.82471 D24 -0.07149 0.00000 0.00000 0.00004 0.00004 -0.07145 D25 -2.02911 0.00000 0.00000 -0.00005 -0.00005 -2.02916 D26 2.17628 -0.00001 0.00000 -0.00021 -0.00021 2.17607 D27 0.15975 0.00000 0.00000 -0.00007 -0.00007 0.15968 D28 2.17612 0.00000 0.00000 0.00006 0.00006 2.17618 D29 0.15971 0.00000 0.00000 0.00004 0.00004 0.15975 D30 -2.02902 0.00000 0.00000 -0.00013 -0.00013 -2.02915 D31 -0.07146 0.00000 0.00000 -0.00004 -0.00004 -0.07150 D32 -1.82483 -0.00001 0.00000 -0.00067 -0.00067 -1.82550 D33 1.87353 0.00000 0.00000 0.00028 0.00028 1.87381 D34 1.61625 0.00000 0.00000 0.00003 0.00003 1.61628 D35 -1.17056 0.00000 0.00000 -0.00062 -0.00062 -1.17118 D36 3.10247 0.00001 0.00000 0.00062 0.00062 3.10309 D37 0.31566 0.00001 0.00000 -0.00002 -0.00002 0.31563 D38 -0.62480 -0.00001 0.00000 -0.00043 -0.00043 -0.62523 D39 2.87157 0.00000 0.00000 -0.00107 -0.00107 2.87050 D40 -1.61663 0.00003 0.00000 0.00058 0.00058 -1.61605 D41 -3.10317 0.00002 0.00000 0.00060 0.00060 -3.10257 D42 0.62439 0.00002 0.00000 0.00038 0.00038 0.62477 D43 1.17018 0.00003 0.00000 0.00121 0.00121 1.17139 D44 -0.31636 0.00002 0.00000 0.00124 0.00124 -0.31512 D45 -2.87199 0.00002 0.00000 0.00102 0.00102 -2.87097 D46 0.07125 0.00000 0.00000 0.00000 0.00000 0.07125 D47 -1.87346 0.00001 0.00000 0.00008 0.00008 -1.87337 D48 1.82520 0.00000 0.00000 -0.00016 -0.00016 1.82504 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.633379D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R5 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,9) 2.3926 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0038 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.5501 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9036 -DE/DX = 0.0 ! ! A5 A(3,1,16) 122.64 -DE/DX = 0.0 ! ! A6 A(4,1,16) 90.4765 -DE/DX = 0.0 ! ! A7 A(1,3,13) 57.0817 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.5128 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.187 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.9977 -DE/DX = 0.0 ! ! A12 A(4,5,8) 118.8695 -DE/DX = 0.0 ! ! A13 A(4,5,11) 90.5172 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8096 -DE/DX = 0.0 ! ! A15 A(7,5,11) 85.5465 -DE/DX = 0.0 ! ! A16 A(8,5,11) 122.6827 -DE/DX = 0.0 ! ! A17 A(5,8,9) 57.0451 -DE/DX = 0.0 ! ! A18 A(8,9,10) 85.5175 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6598 -DE/DX = 0.0 ! ! A20 A(8,9,12) 90.5057 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8243 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0095 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8796 -DE/DX = 0.0 ! ! A24 A(5,11,9) 57.0612 -DE/DX = 0.0 ! ! A25 A(9,12,13) 120.501 -DE/DX = 0.0 ! ! A26 A(9,12,14) 118.1874 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A28 A(3,13,12) 90.4933 -DE/DX = 0.0 ! ! A29 A(3,13,15) 85.5395 -DE/DX = 0.0 ! ! A30 A(3,13,16) 122.6671 -DE/DX = 0.0 ! ! A31 A(12,13,15) 119.0054 -DE/DX = 0.0 ! ! A32 A(12,13,16) 118.8746 -DE/DX = 0.0 ! ! A33 A(15,13,16) 113.8244 -DE/DX = 0.0 ! ! A34 A(1,16,13) 57.0637 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 104.5658 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -107.3218 -DE/DX = 0.0 ! ! D3 D(16,1,3,13) 4.0805 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -177.7639 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -18.0656 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 35.7801 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -164.5216 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) -92.5885 -DE/DX = 0.0 ! ! D9 D(16,1,4,6) 67.1099 -DE/DX = 0.0 ! ! D10 D(2,1,16,13) -124.6569 -DE/DX = 0.0 ! ! D11 D(3,1,16,13) -9.1189 -DE/DX = 0.0 ! ! D12 D(4,1,16,13) 116.2845 -DE/DX = 0.0 ! ! D13 D(1,3,13,12) 116.271 -DE/DX = 0.0 ! ! D14 D(1,3,13,15) -124.6699 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) -9.1213 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7863 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8425 -DE/DX = 0.0 ! ! D18 D(1,4,5,11) 92.5921 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0879 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4592 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.1063 -DE/DX = 0.0 ! ! D22 D(4,5,8,9) 107.3707 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -104.5971 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -4.0961 -DE/DX = 0.0 ! ! D25 D(4,5,11,9) -116.2593 -DE/DX = 0.0 ! ! D26 D(7,5,11,9) 124.6916 -DE/DX = 0.0 ! ! D27 D(8,5,11,9) 9.1527 -DE/DX = 0.0 ! ! D28 D(5,8,9,10) 124.6827 -DE/DX = 0.0 ! ! D29 D(5,8,9,11) 9.1507 -DE/DX = 0.0 ! ! D30 D(5,8,9,12) -116.2544 -DE/DX = 0.0 ! ! D31 D(8,9,11,5) -4.0946 -DE/DX = 0.0 ! ! D32 D(10,9,11,5) -104.5552 -DE/DX = 0.0 ! ! D33 D(12,9,11,5) 107.3453 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 92.6043 -DE/DX = 0.0 ! ! D35 D(8,9,12,14) -67.0684 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) 177.7585 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) 18.0858 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -35.7985 -DE/DX = 0.0 ! ! D39 D(11,9,12,14) 164.5289 -DE/DX = 0.0 ! ! D40 D(9,12,13,3) -92.6259 -DE/DX = 0.0 ! ! D41 D(9,12,13,15) -177.7984 -DE/DX = 0.0 ! ! D42 D(9,12,13,16) 35.7749 -DE/DX = 0.0 ! ! D43 D(14,12,13,3) 67.0463 -DE/DX = 0.0 ! ! D44 D(14,12,13,15) -18.1262 -DE/DX = 0.0 ! ! D45 D(14,12,13,16) -164.553 -DE/DX = 0.0 ! ! D46 D(3,13,16,1) 4.0824 -DE/DX = 0.0 ! ! D47 D(12,13,16,1) -107.3411 -DE/DX = 0.0 ! ! D48 D(15,13,16,1) 104.5761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298519 -0.566863 1.002186 2 1 0 1.380887 -0.026437 1.928972 3 1 0 1.778184 -1.527946 1.016396 4 6 0 1.254596 0.144135 -0.190591 5 6 0 1.102014 -0.518969 -1.401850 6 1 0 1.008442 1.190648 -0.149624 7 1 0 1.034968 0.058042 -2.307575 8 1 0 1.570999 -1.476734 -1.531515 9 6 0 -0.791282 -1.210219 -1.261130 10 1 0 -0.873165 -1.750645 -2.187951 11 1 0 -1.271633 -0.249490 -1.275141 12 6 0 -0.747378 -1.921084 -0.068359 13 6 0 -0.595294 -1.257608 1.142723 14 1 0 -0.500436 -2.967422 -0.109150 15 1 0 -0.528407 -1.834213 2.048711 16 1 0 -1.063708 -0.299482 1.271730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074226 1.801435 0.000000 4 C 1.389304 2.130162 2.127632 0.000000 5 C 2.412530 3.378570 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056609 1.075852 2.121230 7 H 3.378533 4.251486 3.757194 2.130087 1.076000 8 H 2.705874 3.756923 2.556833 2.127300 1.074278 9 C 3.147026 4.036881 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479512 2.456890 11 H 3.448568 4.165568 4.023304 2.777232 2.392253 12 C 2.676877 3.479731 2.776637 2.878883 2.676635 13 C 2.020744 2.457490 2.392162 2.676696 3.146632 14 H 3.199061 4.042612 2.920796 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447688 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801427 0.000000 9 C 3.199783 2.457381 2.392596 0.000000 10 H 4.043071 2.631848 2.545560 1.075994 0.000000 11 H 2.922246 2.545761 3.106834 1.074213 1.801517 12 C 3.573846 3.479624 2.777255 1.389230 2.130151 13 C 3.199388 4.036489 3.448535 2.412295 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437393 15 H 4.042817 5.000200 4.165731 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705372 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389262 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075993 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 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 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904029 4.0336604 2.4716005 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40632 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61263 1.62748 1.67682 Alpha virt. eigenvalues -- 1.77712 1.95830 2.00070 2.28237 2.30800 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372984 0.387634 0.397075 0.438574 -0.112791 -0.042382 2 H 0.387634 0.471769 -0.024086 -0.044493 0.003384 -0.002377 3 H 0.397075 -0.024086 0.474346 -0.049674 0.000559 0.002272 4 C 0.438574 -0.044493 -0.049674 5.303671 0.438359 0.407694 5 C -0.112791 0.003384 0.000559 0.438359 5.373143 -0.042385 6 H -0.042382 -0.002377 0.002272 0.407694 -0.042385 0.468734 7 H 0.003385 -0.000062 -0.000042 -0.044493 0.387640 -0.002381 8 H 0.000551 -0.000042 0.001852 -0.049733 0.397077 0.002275 9 C -0.018435 0.000187 0.000460 -0.055781 0.093407 0.000220 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010561 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006374 -0.020994 0.000397 12 C -0.055786 0.001083 -0.006390 -0.052689 -0.055836 0.000010 13 C 0.093228 -0.010524 -0.021005 -0.055807 -0.018453 0.000215 14 H 0.000215 -0.000016 0.000399 0.000011 0.000219 0.000004 15 H -0.010540 -0.000291 -0.000563 0.001081 0.000187 -0.000016 16 H -0.020979 -0.000561 0.000959 -0.006383 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000551 -0.018435 0.000187 0.000460 -0.055786 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006390 4 C -0.044493 -0.049733 -0.055781 0.001083 -0.006374 -0.052689 5 C 0.387640 0.397077 0.093407 -0.010561 -0.020994 -0.055836 6 H -0.002381 0.002275 0.000220 -0.000016 0.000397 0.000010 7 H 0.471809 -0.024090 -0.010543 -0.000292 -0.000563 0.001084 8 H -0.024090 0.474445 -0.020988 -0.000564 0.000958 -0.006381 9 C -0.010543 -0.020988 5.373046 0.387649 0.397080 0.438384 10 H -0.000292 -0.000564 0.387649 0.471736 -0.024067 -0.044485 11 H -0.000563 0.000958 0.397080 -0.024067 0.474352 -0.049721 12 C 0.001084 -0.006381 0.438384 -0.044485 -0.049721 5.303752 13 C 0.000187 0.000460 -0.112860 0.003386 0.000552 0.438539 14 H -0.000016 0.000398 -0.042387 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049731 13 14 15 16 1 C 0.093228 0.000215 -0.010540 -0.020979 2 H -0.010524 -0.000016 -0.000291 -0.000561 3 H -0.021005 0.000399 -0.000563 0.000959 4 C -0.055807 0.000011 0.001081 -0.006383 5 C -0.018453 0.000219 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000398 -0.000011 -0.000005 9 C -0.112860 -0.042387 0.003386 0.000553 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001855 12 C 0.438539 0.407690 -0.044488 -0.049731 13 C 5.373107 -0.042379 0.387650 0.397079 14 H -0.042379 0.468751 -0.002377 0.002274 15 H 0.387650 -0.002377 0.471738 -0.024069 16 H 0.397079 0.002274 -0.024069 0.474384 Mulliken charges: 1 1 C -0.433379 2 H 0.218408 3 H 0.223853 4 C -0.225045 5 C -0.433415 6 H 0.207339 7 H 0.218388 8 H 0.223799 9 C -0.433377 10 H 0.218438 11 H 0.223848 12 C -0.225034 13 C -0.433375 14 H 0.207317 15 H 0.218418 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017706 5 C 0.008772 9 C 0.008909 12 C -0.017717 13 C 0.008861 Electronic spatial extent (au): = 569.9004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0003 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6416 ZZ= -36.8755 XY= 0.0109 XZ= -2.0246 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3229 ZZ= 2.0890 XY= 0.0109 XZ= -2.0246 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= 0.0029 ZZZ= 0.0008 XYY= 0.0002 XXY= 0.0002 XXZ= -0.0038 XZZ= -0.0008 YZZ= -0.0008 YYZ= 0.0022 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6582 YYYY= -308.2376 ZZZZ= -86.5007 XXXY= 0.0738 XXXZ= -13.2282 YYYX= 0.0219 YYYZ= 0.0160 ZZZX= -2.6541 ZZZY= 0.0055 XXYY= -111.4800 XXZZ= -73.4653 YYZZ= -68.8256 XXYZ= 0.0050 YYXZ= -4.0247 ZZXY= 0.0022 N-N= 2.317562942523D+02 E-N=-1.001853177578D+03 KE= 2.312264265976D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FTS|RHF|3-21G|C6H10|JG2011|03-Feb-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.2985186201,-0.5668627344,1.0021863368|H,1.38088 66213,-0.0264368898,1.9289721769|H,1.7781837441,-1.5279457432,1.016395 7815|C,1.2545955075,0.1441352526,-0.1905906909|C,1.1020140952,-0.51896 94544,-1.40185012|H,1.0084416146,1.1906477027,-0.1496240782|H,1.034967 518,0.0580419003,-2.3075750742|H,1.5709994702,-1.4767340859,-1.5315145 952|C,-0.7912822983,-1.210219072,-1.2611297448|H,-0.8731647978,-1.7506 445183,-2.1879512262|H,-1.2716328919,-0.2494898481,-1.2751409307|C,-0. 7473778285,-1.9210835201,-0.0683587012|C,-0.5952939277,-1.2576078556,1 .1427230772|H,-0.5004358475,-2.9674215988,-0.1091503826|H,-0.528407149 9,-1.8342132962,2.0487110316|H,-1.0637078695,-0.2994816088,1.271729769 9||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.878e-009| RMSF=3.287e-005|Dipole=0.0001144,0.0001053,0.0000984|Quadrupole=-3.589 8901,1.1535214,2.4363687,-2.0774198,0.4531501,0.1428844|PG=C01 [X(C6H1 0)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 16:48:38 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=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=2,116=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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2985186201,-0.5668627344,1.0021863368 H,0,1.3808866213,-0.0264368898,1.9289721769 H,0,1.7781837441,-1.5279457432,1.0163957815 C,0,1.2545955075,0.1441352526,-0.1905906909 C,0,1.1020140952,-0.5189694544,-1.40185012 H,0,1.0084416146,1.1906477027,-0.1496240782 H,0,1.034967518,0.0580419003,-2.3075750742 H,0,1.5709994702,-1.4767340859,-1.5315145952 C,0,-0.7912822983,-1.210219072,-1.2611297448 H,0,-0.8731647978,-1.7506445183,-2.1879512262 H,0,-1.2716328919,-0.2494898481,-1.2751409307 C,0,-0.7473778285,-1.9210835201,-0.0683587012 C,0,-0.5952939277,-1.2576078556,1.1427230772 H,0,-0.5004358475,-2.9674215988,-0.1091503826 H,0,-0.5284071499,-1.8342132962,2.0487110316 H,0,-1.0637078695,-0.2994816088,1.2717297699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R5 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.3926 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0038 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 85.5501 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9036 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 122.64 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 90.4765 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 57.0817 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.5128 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 118.187 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.187 calculate D2E/DX2 analytically ! ! A11 A(4,5,7) 118.9977 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 118.8695 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 90.5172 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8096 calculate D2E/DX2 analytically ! ! A15 A(7,5,11) 85.5465 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 122.6827 calculate D2E/DX2 analytically ! ! A17 A(5,8,9) 57.0451 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 85.5175 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 122.6598 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 90.5057 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8243 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.0095 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.8796 calculate D2E/DX2 analytically ! ! A24 A(5,11,9) 57.0612 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 120.501 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 118.1874 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.19 calculate D2E/DX2 analytically ! ! A28 A(3,13,12) 90.4933 calculate D2E/DX2 analytically ! ! A29 A(3,13,15) 85.5395 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 122.6671 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 119.0054 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 118.8746 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 113.8244 calculate D2E/DX2 analytically ! ! A34 A(1,16,13) 57.0637 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 104.5658 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -107.3218 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,13) 4.0805 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -177.7639 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -18.0656 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 35.7801 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -164.5216 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -92.5885 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 67.1099 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,13) -124.6569 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,13) -9.1189 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,13) 116.2845 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,12) 116.271 calculate D2E/DX2 analytically ! ! D14 D(1,3,13,15) -124.6699 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,16) -9.1213 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7863 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.8425 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,11) 92.5921 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0879 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4592 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) -67.1063 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,9) 107.3707 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -104.5971 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,9) -4.0961 calculate D2E/DX2 analytically ! ! D25 D(4,5,11,9) -116.2593 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,9) 124.6916 calculate D2E/DX2 analytically ! ! D27 D(8,5,11,9) 9.1527 calculate D2E/DX2 analytically ! ! D28 D(5,8,9,10) 124.6827 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,11) 9.1507 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,12) -116.2544 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,5) -4.0946 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,5) -104.5552 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,5) 107.3453 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 92.6043 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -67.0684 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) 177.7585 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 18.0858 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) -35.7985 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) 164.5289 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,3) -92.6259 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,15) -177.7984 calculate D2E/DX2 analytically ! ! D42 D(9,12,13,16) 35.7749 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,3) 67.0463 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,15) -18.1262 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,16) -164.553 calculate D2E/DX2 analytically ! ! D46 D(3,13,16,1) 4.0824 calculate D2E/DX2 analytically ! ! D47 D(12,13,16,1) -107.3411 calculate D2E/DX2 analytically ! ! D48 D(15,13,16,1) 104.5761 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 1.298519 -0.566863 1.002186 2 1 0 1.380887 -0.026437 1.928972 3 1 0 1.778184 -1.527946 1.016396 4 6 0 1.254596 0.144135 -0.190591 5 6 0 1.102014 -0.518969 -1.401850 6 1 0 1.008442 1.190648 -0.149624 7 1 0 1.034968 0.058042 -2.307575 8 1 0 1.570999 -1.476734 -1.531515 9 6 0 -0.791282 -1.210219 -1.261130 10 1 0 -0.873165 -1.750645 -2.187951 11 1 0 -1.271633 -0.249490 -1.275141 12 6 0 -0.747378 -1.921084 -0.068359 13 6 0 -0.595294 -1.257608 1.142723 14 1 0 -0.500436 -2.967422 -0.109150 15 1 0 -0.528407 -1.834213 2.048711 16 1 0 -1.063708 -0.299482 1.271730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074226 1.801435 0.000000 4 C 1.389304 2.130162 2.127632 0.000000 5 C 2.412530 3.378570 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056609 1.075852 2.121230 7 H 3.378533 4.251486 3.757194 2.130087 1.076000 8 H 2.705874 3.756923 2.556833 2.127300 1.074278 9 C 3.147026 4.036881 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479512 2.456890 11 H 3.448568 4.165568 4.023304 2.777232 2.392253 12 C 2.676877 3.479731 2.776637 2.878883 2.676635 13 C 2.020744 2.457490 2.392162 2.676696 3.146632 14 H 3.199061 4.042612 2.920796 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447688 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801427 0.000000 9 C 3.199783 2.457381 2.392596 0.000000 10 H 4.043071 2.631848 2.545560 1.075994 0.000000 11 H 2.922246 2.545761 3.106834 1.074213 1.801517 12 C 3.573846 3.479624 2.777255 1.389230 2.130151 13 C 3.199388 4.036489 3.448535 2.412295 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437393 15 H 4.042817 5.000200 4.165731 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705372 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389262 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075993 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 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 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904029 4.0336604 2.4716005 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 231.7562942523 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: "E:\CompPHYS\JG_ChairTS_321G_OptFreq_Noberny.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) = -231.619322365 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-10 7.00D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-10 2.95D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.36D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-14 8.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40632 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61263 1.62748 1.67682 Alpha virt. eigenvalues -- 1.77712 1.95830 2.00070 2.28237 2.30800 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372984 0.387634 0.397075 0.438574 -0.112791 -0.042382 2 H 0.387634 0.471769 -0.024086 -0.044493 0.003384 -0.002377 3 H 0.397075 -0.024086 0.474346 -0.049674 0.000559 0.002272 4 C 0.438574 -0.044493 -0.049674 5.303671 0.438359 0.407694 5 C -0.112791 0.003384 0.000559 0.438359 5.373143 -0.042385 6 H -0.042382 -0.002377 0.002272 0.407694 -0.042385 0.468734 7 H 0.003385 -0.000062 -0.000042 -0.044493 0.387640 -0.002381 8 H 0.000551 -0.000042 0.001852 -0.049733 0.397077 0.002275 9 C -0.018435 0.000187 0.000460 -0.055781 0.093407 0.000220 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010561 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006374 -0.020994 0.000397 12 C -0.055786 0.001083 -0.006390 -0.052689 -0.055836 0.000010 13 C 0.093228 -0.010524 -0.021005 -0.055807 -0.018453 0.000215 14 H 0.000215 -0.000016 0.000399 0.000011 0.000219 0.000004 15 H -0.010540 -0.000291 -0.000563 0.001081 0.000187 -0.000016 16 H -0.020979 -0.000561 0.000959 -0.006383 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000551 -0.018435 0.000187 0.000460 -0.055786 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006390 4 C -0.044493 -0.049733 -0.055781 0.001083 -0.006374 -0.052689 5 C 0.387640 0.397077 0.093407 -0.010561 -0.020994 -0.055836 6 H -0.002381 0.002275 0.000220 -0.000016 0.000397 0.000010 7 H 0.471809 -0.024090 -0.010543 -0.000292 -0.000563 0.001084 8 H -0.024090 0.474445 -0.020988 -0.000564 0.000958 -0.006381 9 C -0.010543 -0.020988 5.373046 0.387649 0.397080 0.438384 10 H -0.000292 -0.000564 0.387649 0.471736 -0.024067 -0.044485 11 H -0.000563 0.000958 0.397080 -0.024067 0.474352 -0.049721 12 C 0.001084 -0.006381 0.438384 -0.044485 -0.049721 5.303752 13 C 0.000187 0.000460 -0.112860 0.003386 0.000552 0.438539 14 H -0.000016 0.000398 -0.042387 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049731 13 14 15 16 1 C 0.093228 0.000215 -0.010540 -0.020979 2 H -0.010524 -0.000016 -0.000291 -0.000561 3 H -0.021005 0.000399 -0.000563 0.000959 4 C -0.055807 0.000011 0.001081 -0.006383 5 C -0.018453 0.000219 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000398 -0.000011 -0.000005 9 C -0.112860 -0.042387 0.003386 0.000553 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001855 12 C 0.438539 0.407690 -0.044488 -0.049731 13 C 5.373107 -0.042379 0.387650 0.397079 14 H -0.042379 0.468751 -0.002377 0.002274 15 H 0.387650 -0.002377 0.471738 -0.024069 16 H 0.397079 0.002274 -0.024069 0.474384 Mulliken charges: 1 1 C -0.433380 2 H 0.218408 3 H 0.223853 4 C -0.225045 5 C -0.433415 6 H 0.207339 7 H 0.218388 8 H 0.223799 9 C -0.433377 10 H 0.218438 11 H 0.223848 12 C -0.225034 13 C -0.433375 14 H 0.207317 15 H 0.218418 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017706 5 C 0.008772 9 C 0.008909 12 C -0.017717 13 C 0.008861 APT charges: 1 1 C 0.084143 2 H 0.018037 3 H -0.009682 4 C -0.212397 5 C 0.084226 6 H 0.027426 7 H 0.017960 8 H -0.009777 9 C 0.084245 10 H 0.018033 11 H -0.009688 12 C -0.212536 13 C 0.084225 14 H 0.027456 15 H 0.018049 16 H -0.009721 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092498 4 C -0.184970 5 C 0.092409 9 C 0.092590 12 C -0.185080 13 C 0.092553 Electronic spatial extent (au): = 569.9004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0003 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6416 ZZ= -36.8755 XY= 0.0109 XZ= -2.0246 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3229 ZZ= 2.0890 XY= 0.0109 XZ= -2.0246 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= 0.0029 ZZZ= 0.0008 XYY= 0.0002 XXY= 0.0002 XXZ= -0.0038 XZZ= -0.0008 YZZ= -0.0008 YYZ= 0.0022 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6582 YYYY= -308.2376 ZZZZ= -86.5007 XXXY= 0.0738 XXXZ= -13.2282 YYYX= 0.0219 YYYZ= 0.0160 ZZZX= -2.6541 ZZZY= 0.0055 XXYY= -111.4800 XXZZ= -73.4653 YYZZ= -68.8256 XXYZ= 0.0050 YYXZ= -4.0247 ZZXY= 0.0022 N-N= 2.317562942523D+02 E-N=-1.001853177772D+03 KE= 2.312264266610D+02 Exact polarizability: 64.157 0.011 70.945 -5.799 0.008 49.769 Approx polarizability: 63.861 0.010 69.197 -7.396 0.011 45.881 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 --- -817.9296 0.0007 0.0008 0.0008 2.0668 3.5038 Low frequencies --- 4.7042 209.6247 395.9373 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0453043 2.5576209 0.4528975 Diagonal vibrational hyperpolarizability: 0.0295823 -0.0414226 -0.0125928 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 -- -817.9296 209.6246 395.9373 Red. masses -- 9.8879 2.2191 6.7647 Frc consts -- 3.8975 0.0575 0.6248 IR Inten -- 5.8531 1.5766 0.0000 Raman Activ -- 0.0001 0.0000 16.9444 Depolar (P) -- 0.2768 0.6040 0.3835 Depolar (U) -- 0.4336 0.7531 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 3 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 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 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 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 -- 419.1690 422.0392 497.0926 Red. masses -- 4.3756 1.9982 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0012 6.3583 0.0000 Raman Activ -- 17.2211 0.0038 3.8798 Depolar (P) -- 0.7500 0.7479 0.5428 Depolar (U) -- 0.8571 0.8558 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 3 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.03 -0.36 0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 0.09 0.06 6 1 0.01 0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 0.09 -0.06 10 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 11 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.01 -0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0787 574.8068 876.1264 Red. masses -- 1.5776 2.6367 1.5992 Frc consts -- 0.2592 0.5133 0.7232 IR Inten -- 1.2917 0.0000 169.0786 Raman Activ -- 0.0000 36.1903 0.1506 Depolar (P) -- 0.7377 0.7495 0.7230 Depolar (U) -- 0.8491 0.8568 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 2 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.40 0.03 -0.13 3 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.16 0.04 0.04 4 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.16 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 6 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.38 0.00 -0.20 7 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.40 -0.02 -0.13 8 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 9 6 0.05 0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 10 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.32 0.03 -0.09 11 1 0.19 0.27 0.01 0.11 0.11 0.09 0.12 0.02 0.03 12 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.13 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 14 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.27 0.00 -0.15 15 1 0.00 0.03 -0.24 0.06 0.01 -0.02 -0.32 -0.03 -0.09 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.12 -0.02 0.03 10 11 12 A A A Frequencies -- 876.6317 905.1762 909.6542 Red. masses -- 1.3941 1.1815 1.1446 Frc consts -- 0.6312 0.5704 0.5580 IR Inten -- 2.6496 30.2226 0.0009 Raman Activ -- 9.6014 0.0001 0.7406 Depolar (P) -- 0.7223 0.3207 0.7500 Depolar (U) -- 0.8388 0.4856 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 -0.26 -0.02 -0.14 -0.42 0.02 -0.17 0.21 0.11 0.26 3 1 0.12 0.05 0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 4 6 0.09 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 6 1 -0.37 0.00 -0.14 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.26 0.02 -0.14 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 0.12 -0.05 0.03 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 0.35 0.01 0.17 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 11 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 12 6 -0.13 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 14 1 0.45 0.00 0.18 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.35 -0.02 0.17 0.42 0.02 0.17 0.20 -0.11 0.25 16 1 -0.15 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1652 1087.1478 1097.1389 Red. masses -- 1.2972 1.9468 1.2734 Frc consts -- 0.7939 1.3557 0.9031 IR Inten -- 3.4809 0.0001 38.4161 Raman Activ -- 0.0000 36.3856 0.0003 Depolar (P) -- 0.2721 0.1281 0.1043 Depolar (U) -- 0.4278 0.2272 0.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 3 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 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 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 11 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 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 0.03 0.09 0.01 -0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3925 1135.3479 1137.2458 Red. masses -- 1.0525 1.7026 1.0261 Frc consts -- 0.7604 1.2930 0.7819 IR Inten -- 0.0002 4.3076 2.7747 Raman Activ -- 3.5556 0.0001 0.0000 Depolar (P) -- 0.7500 0.7461 0.4510 Depolar (U) -- 0.8571 0.8546 0.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 -0.26 0.16 0.10 -0.32 0.27 0.09 -0.23 0.12 0.05 3 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 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 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 0.10 -0.31 -0.26 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 -- 1164.9022 1221.9630 1247.3031 Red. masses -- 1.2574 1.1708 1.2331 Frc consts -- 1.0053 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9831 12.5669 7.7174 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.07 -0.09 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 6 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 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 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 10 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.07 0.09 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 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 -- 1267.0835 1367.8512 1391.4882 Red. masses -- 1.3422 1.4597 1.8722 Frc consts -- 1.2697 1.6091 2.1358 IR Inten -- 6.1996 2.9454 0.0000 Raman Activ -- 0.0001 0.0002 23.8772 Depolar (P) -- 0.7239 0.1546 0.2106 Depolar (U) -- 0.8398 0.2678 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 3 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8857 1414.3454 1575.2342 Red. masses -- 1.3658 1.9615 1.4007 Frc consts -- 1.6041 2.3117 2.0477 IR Inten -- 0.0008 1.1718 4.9095 Raman Activ -- 26.1084 0.0185 0.0000 Depolar (P) -- 0.7500 0.7422 0.6572 Depolar (U) -- 0.8571 0.8520 0.7931 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.08 -0.20 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 10 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 11 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9707 1677.7156 1679.4551 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3750 2.0326 IR Inten -- 0.0000 0.1992 11.5138 Raman Activ -- 18.3179 0.0004 0.0038 Depolar (P) -- 0.7500 0.7160 0.7434 Depolar (U) -- 0.8571 0.8345 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 2 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.31 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 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 -0.32 -0.05 9 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 10 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 11 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 13 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.33 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 -- 1680.7090 1731.9865 3299.1549 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4475 6.8005 IR Inten -- 0.0023 0.0000 19.0165 Raman Activ -- 18.7490 3.3364 0.0028 Depolar (P) -- 0.7470 0.7500 0.1576 Depolar (U) -- 0.8552 0.8571 0.2722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.16 3 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 6 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.33 -0.17 8 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.26 9 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.11 0.32 -0.16 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 14 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 15 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.6388 3303.9533 3306.0034 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8393 6.8072 IR Inten -- 0.0008 0.0003 42.1336 Raman Activ -- 48.7332 148.9445 0.0011 Depolar (P) -- 0.7485 0.2688 0.6864 Depolar (U) -- 0.8562 0.4237 0.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 0.11 0.32 -0.17 -0.10 -0.30 0.16 -0.11 -0.31 0.16 3 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 -0.01 7 1 -0.11 0.33 0.17 -0.10 0.29 0.15 0.11 -0.30 -0.16 8 1 0.05 0.01 -0.33 0.04 0.01 -0.22 -0.05 -0.02 0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 -0.11 -0.31 0.16 0.10 0.30 -0.16 -0.11 -0.32 0.17 11 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 0.06 -0.02 -0.34 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 14 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 0.11 -0.33 -0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.33 -0.04 -0.01 0.22 -0.06 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.8396 3319.4223 3372.4399 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0348 7.4691 IR Inten -- 26.5689 0.0001 6.2491 Raman Activ -- 0.0021 320.0803 0.0113 Depolar (P) -- 0.0928 0.1415 0.7499 Depolar (U) -- 0.1698 0.2479 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 3 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.37 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.28 0.14 11 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 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 -- 3378.0143 3378.4899 3382.9552 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4926 7.4896 7.4993 IR Inten -- 0.0061 0.0017 43.2788 Raman Activ -- 121.1548 96.9062 0.0195 Depolar (P) -- 0.6520 0.7337 0.6613 Depolar (U) -- 0.7894 0.8464 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 0.03 -0.05 -0.01 -0.02 0.04 2 1 -0.06 -0.17 0.08 -0.12 -0.36 0.17 0.09 0.27 -0.13 3 1 -0.04 0.02 0.20 -0.07 0.03 0.47 0.06 -0.03 -0.36 4 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 5 6 0.02 -0.03 -0.05 -0.01 0.01 0.03 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 -0.02 0.00 0.06 0.06 0.00 -0.16 7 1 -0.12 0.37 0.18 0.05 -0.16 -0.08 0.09 -0.26 -0.13 8 1 -0.07 -0.04 0.46 0.03 0.01 -0.22 0.05 0.03 -0.35 9 6 -0.01 -0.01 0.02 -0.02 -0.03 0.05 -0.01 -0.02 0.04 10 1 0.05 0.16 -0.08 0.12 0.36 -0.17 0.09 0.28 -0.13 11 1 0.03 -0.02 -0.19 0.07 -0.03 -0.47 0.06 -0.03 -0.37 12 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 13 6 -0.02 0.03 0.05 0.01 -0.01 -0.03 -0.01 0.02 0.04 14 1 0.06 0.00 -0.15 0.02 0.00 -0.05 0.06 0.00 -0.16 15 1 0.12 -0.36 -0.17 -0.06 0.17 0.08 0.09 -0.27 -0.13 16 1 0.07 0.03 -0.45 -0.03 -0.02 0.23 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.15530 447.42021 730.19130 X 0.99990 0.00071 -0.01382 Y -0.00071 1.00000 0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19358 0.11862 Rotational constants (GHZ): 4.59040 4.03366 2.47160 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.6 (Joules/Mol) 95.77070 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.66 603.09 607.22 715.20 (Kelvin) 759.79 827.02 1260.55 1261.28 1302.35 1308.79 1466.35 1564.16 1578.54 1593.29 1633.51 1636.24 1676.03 1758.13 1794.59 1823.05 1968.03 2002.04 2031.39 2034.93 2266.41 2310.63 2413.86 2416.36 2418.16 2491.94 4746.74 4747.44 4753.65 4756.60 4772.19 4775.90 4852.18 4860.20 4860.89 4867.31 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815461D-57 -57.088597 -131.451352 Total V=0 0.129339D+14 13.111731 30.190876 Vib (Bot) 0.217471D-69 -69.662599 -160.404061 Vib (Bot) 1 0.947628D+00 -0.023362 -0.053793 Vib (Bot) 2 0.451498D+00 -0.345344 -0.795185 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869491 Vib (Bot) 4 0.415401D+00 -0.381533 -0.878511 Vib (Bot) 5 0.331481D+00 -0.479541 -1.104185 Vib (Bot) 6 0.303392D+00 -0.517995 -1.192729 Vib (Bot) 7 0.266479D+00 -0.574337 -1.322460 Vib (V=0) 0.344928D+01 0.537729 1.238167 Vib (V=0) 1 0.157145D+01 0.196300 0.451997 Vib (V=0) 2 0.117368D+01 0.069551 0.160148 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.115004D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041353 0.095219 Vib (V=0) 6 0.108485D+01 0.035369 0.081440 Vib (V=0) 7 0.106658D+01 0.027993 0.064456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108205 11.762076 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045284 0.000058455 -0.000049782 2 1 -0.000008267 -0.000001734 -0.000004018 3 1 0.000028281 0.000012099 -0.000043488 4 6 0.000033020 -0.000033937 0.000072676 5 6 0.000037411 -0.000020056 -0.000003400 6 1 0.000000446 -0.000001687 0.000009064 7 1 -0.000022221 -0.000003773 -0.000000609 8 1 -0.000041802 0.000002231 0.000010914 9 6 0.000105455 0.000022851 -0.000065798 10 1 -0.000021085 0.000002456 0.000004951 11 1 -0.000021971 0.000009432 0.000002193 12 6 0.000010442 -0.000000703 0.000076995 13 6 -0.000048713 -0.000026735 -0.000023658 14 1 -0.000030495 -0.000003475 0.000008184 15 1 0.000019545 0.000013869 0.000003525 16 1 0.000005238 -0.000029292 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105455 RMS 0.000032872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089078 RMS 0.000015317 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 --- -0.07966 0.00592 0.01025 0.01361 0.01615 Eigenvalues --- 0.01960 0.02026 0.02070 0.02661 0.02903 Eigenvalues --- 0.02912 0.03366 0.03816 0.04004 0.04201 Eigenvalues --- 0.05506 0.06536 0.07952 0.08048 0.08832 Eigenvalues --- 0.09568 0.10208 0.10501 0.10653 0.13933 Eigenvalues --- 0.14610 0.14834 0.21321 0.29659 0.30033 Eigenvalues --- 0.32454 0.38575 0.39001 0.39065 0.39251 Eigenvalues --- 0.39320 0.39465 0.39685 0.41964 0.44292 Eigenvalues --- 0.51344 0.54455 Eigenvectors required to have negative eigenvalues: R4 R11 R10 R5 A5 1 0.22819 -0.22817 -0.22817 0.22811 -0.17240 A30 A16 A19 A7 A34 1 -0.17240 0.17236 0.17232 0.17133 0.17129 Angle between quadratic step and forces= 61.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030630 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R2 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R3 2.62540 -0.00009 0.00000 -0.00007 -0.00007 2.62534 R4 4.52125 -0.00001 0.00000 -0.00055 -0.00055 4.52070 R5 4.52053 0.00001 0.00000 0.00017 0.00017 4.52070 R6 2.62539 0.00001 0.00000 -0.00005 -0.00005 2.62534 R7 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R10 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R11 4.52135 -0.00003 0.00000 -0.00065 -0.00065 4.52070 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R14 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R15 2.62532 -0.00005 0.00000 0.00001 0.00001 2.62534 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A3 1.49313 -0.00001 0.00000 -0.00016 -0.00016 1.49297 A4 2.07526 -0.00002 0.00000 -0.00052 -0.00052 2.07474 A5 2.14047 0.00000 0.00000 0.00045 0.00045 2.14092 A6 1.57911 0.00003 0.00000 0.00042 0.00042 1.57954 A7 0.99626 0.00000 0.00000 -0.00037 -0.00037 0.99590 A8 2.10335 -0.00001 0.00000 -0.00020 -0.00020 2.10314 A9 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A10 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A11 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A12 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A13 1.57982 -0.00001 0.00000 -0.00029 -0.00029 1.57954 A14 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 A15 1.49307 -0.00001 0.00000 -0.00009 -0.00009 1.49297 A16 2.14122 0.00000 0.00000 -0.00030 -0.00030 2.14092 A17 0.99563 0.00000 0.00000 0.00027 0.00027 0.99590 A18 1.49256 0.00001 0.00000 0.00041 0.00041 1.49297 A19 2.14082 0.00001 0.00000 0.00010 0.00010 2.14092 A20 1.57962 0.00000 0.00000 -0.00009 -0.00009 1.57954 A21 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A22 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A23 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A24 0.99591 -0.00001 0.00000 -0.00001 -0.00001 0.99590 A25 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A26 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A27 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A28 1.57941 -0.00001 0.00000 0.00013 0.00013 1.57954 A29 1.49295 0.00001 0.00000 0.00003 0.00003 1.49297 A30 2.14094 -0.00001 0.00000 -0.00003 -0.00003 2.14092 A31 2.07704 0.00001 0.00000 0.00004 0.00004 2.07708 A32 2.07475 0.00001 0.00000 -0.00001 -0.00001 2.07474 A33 1.98661 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A34 0.99595 0.00001 0.00000 -0.00005 -0.00005 0.99590 D1 1.82502 -0.00001 0.00000 0.00012 0.00012 1.82514 D2 -1.87312 -0.00002 0.00000 -0.00051 -0.00051 -1.87362 D3 0.07122 0.00000 0.00000 0.00002 0.00002 0.07124 D4 -3.10257 0.00000 0.00000 -0.00012 -0.00012 -3.10268 D5 -0.31530 0.00000 0.00000 -0.00026 -0.00026 -0.31556 D6 0.62448 0.00001 0.00000 0.00055 0.00055 0.62503 D7 -2.87144 0.00001 0.00000 0.00041 0.00041 -2.87103 D8 -1.61597 0.00001 0.00000 -0.00006 -0.00006 -1.61604 D9 1.17129 0.00001 0.00000 -0.00021 -0.00021 1.17108 D10 -2.17567 0.00000 0.00000 -0.00011 -0.00011 -2.17578 D11 -0.15916 0.00001 0.00000 -0.00003 -0.00003 -0.15918 D12 2.02955 0.00000 0.00000 -0.00014 -0.00014 2.02941 D13 2.02931 0.00001 0.00000 0.00009 0.00009 2.02941 D14 -2.17590 0.00002 0.00000 0.00012 0.00012 -2.17578 D15 -0.15920 0.00001 0.00000 0.00001 0.00001 -0.15918 D16 3.10296 -0.00001 0.00000 -0.00027 -0.00027 3.10268 D17 -0.62557 0.00001 0.00000 0.00054 0.00054 -0.62503 D18 1.61604 0.00001 0.00000 0.00000 0.00000 1.61604 D19 0.31569 -0.00001 0.00000 -0.00013 -0.00013 0.31556 D20 2.87035 0.00001 0.00000 0.00068 0.00068 2.87103 D21 -1.17123 0.00001 0.00000 0.00015 0.00015 -1.17108 D22 1.87397 0.00000 0.00000 -0.00035 -0.00035 1.87362 D23 -1.82556 0.00001 0.00000 0.00043 0.00043 -1.82514 D24 -0.07149 0.00000 0.00000 0.00025 0.00025 -0.07124 D25 -2.02911 0.00000 0.00000 -0.00030 -0.00030 -2.02941 D26 2.17628 -0.00001 0.00000 -0.00050 -0.00050 2.17578 D27 0.15975 0.00000 0.00000 -0.00056 -0.00056 0.15918 D28 2.17612 0.00000 0.00000 -0.00035 -0.00035 2.17578 D29 0.15971 0.00000 0.00000 -0.00053 -0.00053 0.15918 D30 -2.02902 0.00000 0.00000 -0.00038 -0.00038 -2.02941 D31 -0.07146 0.00000 0.00000 0.00022 0.00022 -0.07124 D32 -1.82483 -0.00001 0.00000 -0.00030 -0.00030 -1.82514 D33 1.87353 0.00000 0.00000 0.00010 0.00010 1.87362 D34 1.61625 0.00000 0.00000 -0.00021 -0.00021 1.61604 D35 -1.17056 0.00000 0.00000 -0.00052 -0.00052 -1.17108 D36 3.10247 0.00001 0.00000 0.00021 0.00021 3.10268 D37 0.31566 0.00001 0.00000 -0.00009 -0.00009 0.31556 D38 -0.62480 -0.00001 0.00000 -0.00023 -0.00023 -0.62503 D39 2.87157 0.00000 0.00000 -0.00054 -0.00054 2.87103 D40 -1.61663 0.00003 0.00000 0.00059 0.00059 -1.61604 D41 -3.10317 0.00002 0.00000 0.00048 0.00048 -3.10268 D42 0.62439 0.00002 0.00000 0.00064 0.00064 0.62503 D43 1.17018 0.00003 0.00000 0.00090 0.00090 1.17108 D44 -0.31636 0.00002 0.00000 0.00080 0.00080 -0.31556 D45 -2.87199 0.00002 0.00000 0.00096 0.00096 -2.87103 D46 0.07125 0.00000 0.00000 -0.00001 -0.00001 0.07124 D47 -1.87346 0.00001 0.00000 -0.00017 -0.00017 -1.87362 D48 1.82520 0.00000 0.00000 -0.00006 -0.00006 1.82514 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.131150D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R5 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,7) 1.076 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,9) 2.3926 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R17 R(13,15) 1.076 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0038 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.5501 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9036 -DE/DX = 0.0 ! ! A5 A(3,1,16) 122.64 -DE/DX = 0.0 ! ! A6 A(4,1,16) 90.4765 -DE/DX = 0.0 ! ! A7 A(1,3,13) 57.0817 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.5128 -DE/DX = 0.0 ! ! A9 A(1,4,6) 118.187 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A11 A(4,5,7) 118.9977 -DE/DX = 0.0 ! ! A12 A(4,5,8) 118.8695 -DE/DX = 0.0 ! ! A13 A(4,5,11) 90.5172 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8096 -DE/DX = 0.0 ! ! A15 A(7,5,11) 85.5465 -DE/DX = 0.0 ! ! A16 A(8,5,11) 122.6827 -DE/DX = 0.0 ! ! A17 A(5,8,9) 57.0451 -DE/DX = 0.0 ! ! A18 A(8,9,10) 85.5175 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6598 -DE/DX = 0.0 ! ! A20 A(8,9,12) 90.5057 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8243 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0095 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8796 -DE/DX = 0.0 ! ! A24 A(5,11,9) 57.0612 -DE/DX = 0.0 ! ! A25 A(9,12,13) 120.501 -DE/DX = 0.0 ! ! A26 A(9,12,14) 118.1874 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A28 A(3,13,12) 90.4933 -DE/DX = 0.0 ! ! A29 A(3,13,15) 85.5395 -DE/DX = 0.0 ! ! A30 A(3,13,16) 122.6671 -DE/DX = 0.0 ! ! A31 A(12,13,15) 119.0054 -DE/DX = 0.0 ! ! A32 A(12,13,16) 118.8746 -DE/DX = 0.0 ! ! A33 A(15,13,16) 113.8244 -DE/DX = 0.0 ! ! A34 A(1,16,13) 57.0637 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 104.5658 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -107.3218 -DE/DX = 0.0 ! ! D3 D(16,1,3,13) 4.0805 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -177.7639 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -18.0656 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 35.7801 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -164.5216 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) -92.5885 -DE/DX = 0.0 ! ! D9 D(16,1,4,6) 67.1099 -DE/DX = 0.0 ! ! D10 D(2,1,16,13) -124.6569 -DE/DX = 0.0 ! ! D11 D(3,1,16,13) -9.1189 -DE/DX = 0.0 ! ! D12 D(4,1,16,13) 116.2845 -DE/DX = 0.0 ! ! D13 D(1,3,13,12) 116.271 -DE/DX = 0.0 ! ! D14 D(1,3,13,15) -124.6699 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) -9.1213 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7863 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8425 -DE/DX = 0.0 ! ! D18 D(1,4,5,11) 92.5921 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0879 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4592 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.1063 -DE/DX = 0.0 ! ! D22 D(4,5,8,9) 107.3707 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -104.5971 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -4.0961 -DE/DX = 0.0 ! ! D25 D(4,5,11,9) -116.2593 -DE/DX = 0.0 ! ! D26 D(7,5,11,9) 124.6916 -DE/DX = 0.0 ! ! D27 D(8,5,11,9) 9.1527 -DE/DX = 0.0 ! ! D28 D(5,8,9,10) 124.6827 -DE/DX = 0.0 ! ! D29 D(5,8,9,11) 9.1507 -DE/DX = 0.0 ! ! D30 D(5,8,9,12) -116.2544 -DE/DX = 0.0 ! ! D31 D(8,9,11,5) -4.0946 -DE/DX = 0.0 ! ! D32 D(10,9,11,5) -104.5552 -DE/DX = 0.0 ! ! D33 D(12,9,11,5) 107.3453 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 92.6043 -DE/DX = 0.0 ! ! D35 D(8,9,12,14) -67.0684 -DE/DX = 0.0 ! ! D36 D(10,9,12,13) 177.7585 -DE/DX = 0.0 ! ! D37 D(10,9,12,14) 18.0858 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -35.7985 -DE/DX = 0.0 ! ! D39 D(11,9,12,14) 164.5289 -DE/DX = 0.0 ! ! D40 D(9,12,13,3) -92.6259 -DE/DX = 0.0 ! ! D41 D(9,12,13,15) -177.7984 -DE/DX = 0.0 ! ! D42 D(9,12,13,16) 35.7749 -DE/DX = 0.0 ! ! D43 D(14,12,13,3) 67.0463 -DE/DX = 0.0 ! ! D44 D(14,12,13,15) -18.1262 -DE/DX = 0.0 ! ! D45 D(14,12,13,16) -164.553 -DE/DX = 0.0 ! ! D46 D(3,13,16,1) 4.0824 -DE/DX = 0.0 ! ! D47 D(12,13,16,1) -107.3411 -DE/DX = 0.0 ! ! D48 D(15,13,16,1) 104.5761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP61|Freq|RHF|3-21G|C6H10|JG2011|03-Feb-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,1.2985186201,-0.5668627344,1.0021863368|H,1 .3808866213,-0.0264368898,1.9289721769|H,1.7781837441,-1.5279457432,1. 0163957815|C,1.2545955075,0.1441352526,-0.1905906909|C,1.1020140952,-0 .5189694544,-1.40185012|H,1.0084416146,1.1906477027,-0.1496240782|H,1. 034967518,0.0580419003,-2.3075750742|H,1.5709994702,-1.4767340859,-1.5 315145952|C,-0.7912822983,-1.210219072,-1.2611297448|H,-0.8731647978,- 1.7506445183,-2.1879512262|H,-1.2716328919,-0.2494898481,-1.2751409307 |C,-0.7473778285,-1.9210835201,-0.0683587012|C,-0.5952939277,-1.257607 8556,1.1427230772|H,-0.5004358475,-2.9674215988,-0.1091503826|H,-0.528 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 16:48:45 2014.