Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 84348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=H:\Y3 Computational\chair_ts_HF_321.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87148 -1.02276 0.30377 H -1.16089 -1.33085 1.29288 C -1.57341 0.02272 -0.28133 H -2.37877 0.51112 0.23104 H -1.3287 0.37277 -1.26673 C 0.17949 -1.69668 -0.30399 H 0.68998 -2.49897 0.19137 H 0.51176 -1.43251 -1.29052 C 0.73476 0.94309 0.08519 H 1.09691 1.27106 -0.87308 C 1.38666 -0.12006 0.69576 H 2.22445 -0.60261 0.23217 H 1.06913 -0.49022 1.65263 C -0.35391 1.61072 0.63031 H -0.82273 2.42741 0.11758 H -0.7584 1.32702 1.5839 Add virtual bond connecting atoms C11 and C6 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.42D+00. Add virtual bond connecting atoms H16 and H4 Dist= 4.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.3385 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.2631 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2232 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 95.0859 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 91.0674 calculate D2E/DX2 analytically ! ! A9 A(3,4,16) 84.9565 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 82.5283 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 93.6901 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 94.0513 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 95.1817 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 84.8756 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 89.7532 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 85.6915 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.2737 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 88.1945 calculate D2E/DX2 analytically ! ! A28 A(4,14,9) 112.6916 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 84.1408 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 85.6656 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -94.3344 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.7678 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 90.2322 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 69.5812 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) -110.4188 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 53.825 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 174.9995 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -67.5709 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) -67.5503 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) 53.6243 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 171.0539 calculate D2E/DX2 analytically ! ! D21 D(3,4,14,16) -122.6128 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -58.0362 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -179.1949 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 63.2012 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -179.2613 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.58 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -58.0239 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 62.8472 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.3115 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -175.9154 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -87.1513 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 92.8487 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 94.7262 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) 97.2251 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) -85.2738 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) -82.7749 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 0.0 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 -0.871479 -1.022757 0.303772 2 1 0 -1.160891 -1.330846 1.292878 3 6 0 -1.573411 0.022716 -0.281330 4 1 0 -2.378770 0.511123 0.231040 5 1 0 -1.328702 0.372774 -1.266732 6 6 0 0.179486 -1.696675 -0.303991 7 1 0 0.689983 -2.498972 0.191369 8 1 0 0.511764 -1.432513 -1.290525 9 6 0 0.734756 0.943094 0.085193 10 1 0 1.096914 1.271062 -0.873080 11 6 0 1.386663 -0.120059 0.695761 12 1 0 2.224454 -0.602611 0.232170 13 1 0 1.069131 -0.490218 1.652628 14 6 0 -0.353913 1.610715 0.630306 15 1 0 -0.822728 2.427411 0.117580 16 1 0 -0.758398 1.327020 1.583904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.548007 3.197309 2.511787 3.146731 2.531961 10 H 3.243633 4.069273 3.006522 3.725180 2.616389 11 C 2.463275 2.883156 3.120437 3.846146 3.386365 12 H 3.125132 3.621601 3.883104 4.736040 3.977814 13 H 2.422598 2.410202 3.314563 3.861557 3.875181 14 C 2.703642 3.121377 2.200000 2.338496 2.466063 15 H 3.455533 3.952237 2.550533 2.471093 2.528609 16 H 2.678242 2.703876 2.417551 2.263081 3.059732 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.725467 3.443994 2.754239 0.000000 10 H 3.158006 3.938502 2.797494 1.075644 0.000000 11 C 2.223173 2.529625 2.536397 1.388549 2.116703 12 H 2.380408 2.439764 2.437343 2.151745 2.450220 13 H 2.464826 2.512792 3.140180 2.150126 3.079300 14 C 3.477968 4.262853 3.701382 1.388549 2.116704 15 H 4.265003 5.153930 4.320028 2.151745 2.450220 16 H 3.685988 4.321478 4.182185 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group 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 -0.795019 -0.903558 -0.379070 2 1 0 -0.921449 -1.061927 -1.435453 3 6 0 0.282733 -1.518100 0.244513 4 1 0 0.970139 -2.131784 -0.303694 5 1 0 0.458794 -1.395704 1.296874 6 6 0 -1.720296 -0.098022 0.271347 7 1 0 -2.536513 0.354311 -0.256718 8 1 0 -1.644300 0.095316 1.325047 9 6 0 0.799088 0.936716 0.372298 10 1 0 0.935242 1.174339 1.412493 11 6 0 -0.283569 1.504252 -0.286357 12 1 0 -0.965302 2.158897 0.219951 13 1 0 -0.469276 1.302893 -1.324821 14 6 0 1.717542 0.082607 -0.223526 15 1 0 2.537993 -0.329941 0.329947 16 1 0 1.631805 -0.189773 -1.258852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7033548 3.8944428 2.5064196 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 231.8214401992 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= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724642. 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) = -231.563202895 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0016 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=4700974. 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= 6.63D-02 9.36D-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= 3.89D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-05 1.24D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-07 9.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-09 5.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 5.66D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 299 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 -- -11.18032 -11.17808 -11.16358 -11.16084 -11.15513 Alpha occ. eigenvalues -- -11.15228 -1.10078 -1.02637 -0.95167 -0.87270 Alpha occ. eigenvalues -- -0.76044 -0.75841 -0.65282 -0.63950 -0.61493 Alpha occ. eigenvalues -- -0.58184 -0.54105 -0.51879 -0.50144 -0.49836 Alpha occ. eigenvalues -- -0.48831 -0.29367 -0.26994 Alpha virt. eigenvalues -- 0.12820 0.20196 0.26671 0.27341 0.27883 Alpha virt. eigenvalues -- 0.29626 0.33128 0.33731 0.36692 0.37621 Alpha virt. eigenvalues -- 0.38302 0.38926 0.42894 0.52715 0.55477 Alpha virt. eigenvalues -- 0.57783 0.61163 0.88351 0.88532 0.91968 Alpha virt. eigenvalues -- 0.95177 0.96081 1.00584 1.04839 1.04979 Alpha virt. eigenvalues -- 1.06079 1.09083 1.12371 1.14302 1.19075 Alpha virt. eigenvalues -- 1.21596 1.29590 1.30483 1.32399 1.35014 Alpha virt. eigenvalues -- 1.35800 1.37374 1.41683 1.42299 1.42836 Alpha virt. eigenvalues -- 1.48510 1.56807 1.60056 1.64268 1.73035 Alpha virt. eigenvalues -- 1.79801 1.83744 2.12917 2.20405 2.25257 Alpha virt. eigenvalues -- 2.75681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373657 0.404887 0.465656 -0.046946 -0.051636 0.460858 2 H 0.404887 0.453561 -0.037760 -0.001347 0.001869 -0.039785 3 C 0.465656 -0.037760 5.386257 0.394790 0.401328 -0.093689 4 H -0.046946 -0.001347 0.394790 0.458634 -0.020210 0.002388 5 H -0.051636 0.001869 0.401328 -0.020210 0.463576 0.001620 6 C 0.460858 -0.039785 -0.093689 0.002388 0.001620 5.320474 7 H -0.046661 -0.001242 0.002362 -0.000045 0.000012 0.390072 8 H -0.049590 0.001831 0.001712 0.000005 0.001421 0.395379 9 C -0.112120 0.001091 -0.079579 0.000195 -0.004585 -0.043732 10 H 0.000969 0.000004 0.000616 -0.000007 0.000448 0.000346 11 C -0.086784 -0.000164 -0.028487 0.000315 0.000800 0.044013 12 H -0.000062 0.000014 0.000253 -0.000001 -0.000007 -0.006819 13 H -0.006933 0.000560 0.000856 -0.000014 0.000012 -0.014463 14 C -0.045300 0.000477 0.047520 -0.009637 -0.012828 -0.008341 15 H 0.000914 -0.000002 -0.004266 -0.000779 -0.000243 0.000004 16 H -0.002508 0.000653 -0.014095 -0.001300 0.000881 0.000222 7 8 9 10 11 12 1 C -0.046661 -0.049590 -0.112120 0.000969 -0.086784 -0.000062 2 H -0.001242 0.001831 0.001091 0.000004 -0.000164 0.000014 3 C 0.002362 0.001712 -0.079579 0.000616 -0.028487 0.000253 4 H -0.000045 0.000005 0.000195 -0.000007 0.000315 -0.000001 5 H 0.000012 0.001421 -0.004585 0.000448 0.000800 -0.000007 6 C 0.390072 0.395379 -0.043732 0.000346 0.044013 -0.006819 7 H 0.452373 -0.020547 0.000821 0.000000 -0.004770 -0.000847 8 H -0.020547 0.452846 -0.001172 0.000513 -0.008937 -0.000602 9 C 0.000821 -0.001172 5.353562 0.405344 0.472088 -0.045677 10 H 0.000000 0.000513 0.405344 0.453536 -0.037557 -0.001366 11 C -0.004770 -0.008937 0.472088 -0.037557 5.385679 0.393253 12 H -0.000847 -0.000602 -0.045677 -0.001366 0.393253 0.454756 13 H -0.000059 0.000704 -0.051683 0.001863 0.401892 -0.020338 14 C 0.000011 0.000197 0.454404 -0.039394 -0.095067 0.002370 15 H 0.000000 0.000001 -0.045925 -0.001300 0.002353 -0.000044 16 H 0.000000 0.000008 -0.050042 0.001827 0.001971 0.000006 13 14 15 16 1 C -0.006933 -0.045300 0.000914 -0.002508 2 H 0.000560 0.000477 -0.000002 0.000653 3 C 0.000856 0.047520 -0.004266 -0.014095 4 H -0.000014 -0.009637 -0.000779 -0.001300 5 H 0.000012 -0.012828 -0.000243 0.000881 6 C -0.014463 -0.008341 0.000004 0.000222 7 H -0.000059 0.000011 0.000000 0.000000 8 H 0.000704 0.000197 0.000001 0.000008 9 C -0.051683 0.454404 -0.045925 -0.050042 10 H 0.001863 -0.039394 -0.001300 0.001827 11 C 0.401892 -0.095067 0.002353 0.001971 12 H -0.020338 0.002370 -0.000044 0.000006 13 H 0.466767 0.001729 0.000012 0.001382 14 C 0.001729 5.334495 0.390521 0.397573 15 H 0.000012 0.390521 0.451922 -0.020704 16 H 0.001382 0.397573 -0.020704 0.457508 Mulliken charges: 1 1 C -0.258400 2 H 0.215352 3 C -0.443474 4 H 0.223959 5 H 0.217542 6 C -0.408546 7 H 0.228520 8 H 0.226232 9 C -0.252989 10 H 0.214158 11 C -0.440599 12 H 0.225109 13 H 0.217712 14 C -0.418731 15 H 0.227537 16 H 0.226617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043048 3 C -0.001973 6 C 0.046206 9 C -0.038831 11 C 0.002223 14 C 0.035423 APT charges: 1 1 C -0.487791 2 H 0.448082 3 C -0.856237 4 H 0.477566 5 H 0.353536 6 C -0.825260 7 H 0.526150 8 H 0.369437 9 C -0.507850 10 H 0.458676 11 C -0.848023 12 H 0.489994 13 H 0.341851 14 C -0.825089 15 H 0.532991 16 H 0.351966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039708 3 C -0.025135 6 C 0.070327 9 C -0.049174 11 C -0.016178 14 C 0.059868 Electronic spatial extent (au): = 566.6355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0781 Y= 0.0322 Z= 0.0244 Tot= 0.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1227 YY= -44.0291 ZZ= -36.1276 XY= -5.6372 XZ= 0.7930 YZ= 1.6228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3037 YY= -4.6027 ZZ= 3.2989 XY= -5.6372 XZ= 0.7930 YZ= 1.6228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2529 YYY= 0.7227 ZZZ= 0.1667 XYY= -0.0098 XXY= 0.0733 XXZ= 0.4558 XZZ= -0.1677 YZZ= -0.2467 YYZ= 0.3539 XYZ= 0.3518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.8305 YYYY= -340.5518 ZZZZ= -91.5728 XXXY= -24.4828 XXXZ= 7.5314 YYYX= -23.0021 YYYZ= 9.0449 ZZZX= 1.4898 ZZZY= 3.3915 XXYY= -119.1411 XXZZ= -75.3354 YYZZ= -68.1171 XXYZ= 2.1517 YYXZ= 0.2459 ZZXY= -2.7263 N-N= 2.318214401992D+02 E-N=-1.001848039566D+03 KE= 2.312012771082D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.249 -6.401 65.473 -2.416 -1.596 49.779 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 -0.054227092 -0.049064272 -0.036812222 2 1 0.000602968 0.000119457 0.000061380 3 6 0.021454567 0.006694538 0.023096938 4 1 -0.009607834 -0.010447148 -0.006499837 5 1 -0.009986631 -0.008907104 -0.002765849 6 6 -0.001339542 0.039526405 0.028241042 7 1 -0.004967074 -0.004488165 -0.002979765 8 1 -0.006784202 -0.007185171 -0.002123663 9 6 0.052356065 0.043853152 0.036125388 10 1 -0.000672798 -0.000324636 -0.000260971 11 6 -0.018717381 -0.001433770 -0.028028676 12 1 0.008266806 0.008996124 0.006166645 13 1 0.011187637 0.009043395 0.003516639 14 6 -0.001545320 -0.041156401 -0.025505167 15 1 0.004076215 0.003811699 0.003051025 16 1 0.009903617 0.010961897 0.004717091 ------------------------------------------------------------------- Cartesian Forces: Max 0.054227092 RMS 0.020832761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028598280 RMS 0.009075328 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 --- -0.06238 0.00651 0.00882 0.01146 0.01300 Eigenvalues --- 0.01621 0.01726 0.02146 0.02794 0.03159 Eigenvalues --- 0.03398 0.03782 0.04434 0.04755 0.05413 Eigenvalues --- 0.06026 0.06216 0.06432 0.06965 0.07061 Eigenvalues --- 0.07498 0.08294 0.10819 0.11706 0.14184 Eigenvalues --- 0.14789 0.15013 0.17473 0.32738 0.36643 Eigenvalues --- 0.37598 0.39009 0.39127 0.39692 0.39764 Eigenvalues --- 0.39882 0.40327 0.40408 0.40512 0.44171 Eigenvalues --- 0.48344 0.53576 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 -0.53076 0.42980 0.25920 0.20379 0.18353 D35 D32 R2 R13 D7 1 0.18154 0.16401 -0.14800 0.14705 0.14268 RFO step: Lambda0=1.608681590D-04 Lambda=-4.83334696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.06331313 RMS(Int)= 0.00261671 Iteration 2 RMS(Cart)= 0.00231215 RMS(Int)= 0.00173962 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00173961 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00014 0.00000 -0.00084 -0.00084 2.03183 R2 2.62398 -0.02207 0.00000 -0.02631 -0.02566 2.59832 R3 2.62398 -0.01897 0.00000 -0.01978 -0.01952 2.60446 R4 2.02621 -0.01017 0.00000 -0.01056 -0.01011 2.01611 R5 2.02953 -0.00264 0.00000 -0.00459 -0.00459 2.02495 R6 4.15740 0.01137 0.00000 -0.01753 -0.01629 4.14111 R7 4.41912 0.01504 0.00000 0.09933 0.09910 4.51821 R8 4.27660 0.00816 0.00000 0.10989 0.10868 4.38528 R9 2.02621 -0.00038 0.00000 0.00033 0.00033 2.02654 R10 2.02953 -0.00192 0.00000 -0.00440 -0.00440 2.02513 R11 4.20119 0.02860 0.00000 0.00042 0.00035 4.20154 R12 2.03267 -0.00009 0.00000 -0.00057 -0.00057 2.03210 R13 2.62398 -0.02062 0.00000 -0.02588 -0.02653 2.59745 R14 2.62398 -0.01014 0.00000 -0.01481 -0.01510 2.60888 R15 2.02621 -0.00026 0.00000 0.00054 0.00054 2.02676 R16 2.02953 -0.00329 0.00000 -0.00496 -0.00496 2.02457 R17 2.02621 -0.00034 0.00000 0.00117 0.00117 2.02738 R18 2.02953 -0.00259 0.00000 -0.00616 -0.00582 2.02372 A1 2.05682 0.00330 0.00000 0.02152 0.02065 2.07747 A2 2.05682 0.00260 0.00000 0.01071 0.00983 2.06666 A3 2.16954 -0.00589 0.00000 -0.03223 -0.03632 2.13322 A4 2.11917 -0.00269 0.00000 -0.00186 -0.00363 2.11555 A5 2.11396 0.00302 0.00000 0.00607 0.00426 2.11822 A6 1.65956 0.00062 0.00000 0.02204 0.02381 1.68337 A7 2.05005 -0.00033 0.00000 -0.00422 -0.00623 2.04382 A8 1.58943 -0.00071 0.00000 0.01225 0.01153 1.60096 A9 1.48277 -0.00158 0.00000 -0.05921 -0.05864 1.42413 A10 2.11917 -0.00129 0.00000 -0.00390 -0.00977 2.10940 A11 2.11396 0.00117 0.00000 0.00301 -0.00145 2.11252 A12 1.44039 0.01956 0.00000 0.12386 0.12594 1.56633 A13 2.05005 0.00012 0.00000 0.00089 -0.00102 2.04903 A14 1.63520 0.00015 0.00000 0.02906 0.02810 1.66330 A15 1.64150 -0.00563 0.00000 -0.01112 -0.01124 1.63026 A16 2.05682 0.00236 0.00000 0.01495 0.01528 2.07210 A17 2.05682 0.00185 0.00000 0.00301 0.00341 2.06024 A18 2.16954 -0.00421 0.00000 -0.01796 -0.02215 2.14738 A19 1.66123 -0.00495 0.00000 0.00910 0.01063 1.67186 A20 1.48136 0.02076 0.00000 0.12988 0.12901 1.61037 A21 1.56649 -0.00198 0.00000 0.01700 0.01681 1.58330 A22 2.11917 -0.00209 0.00000 -0.00305 -0.00781 2.11136 A23 2.11396 0.00236 0.00000 0.00244 -0.00089 2.11307 A24 2.05005 -0.00027 0.00000 0.00061 -0.00518 2.04487 A25 1.49560 0.01841 0.00000 0.10905 0.10977 1.60536 A26 1.68029 -0.00174 0.00000 0.01395 0.01413 1.69443 A27 1.53928 -0.00458 0.00000 0.00063 -0.00029 1.53900 A28 1.96684 0.01449 0.00000 0.09961 0.09954 2.06638 A29 1.46853 -0.00001 0.00000 0.00883 0.00899 1.47753 A30 2.11917 -0.00408 0.00000 -0.01596 -0.01905 2.10012 A31 2.11396 0.00500 0.00000 0.02456 0.02019 2.13415 A32 2.05005 -0.00092 0.00000 -0.00860 -0.01012 2.03993 D1 0.00000 -0.00051 0.00000 -0.05235 -0.05313 -0.05313 D2 3.14159 0.00497 0.00000 0.06309 0.06370 -3.07789 D3 1.49515 0.00502 0.00000 0.03438 0.03470 1.52985 D4 3.14159 0.01353 0.00000 0.06597 0.06472 -3.07688 D5 0.00000 0.01901 0.00000 0.18141 0.18154 0.18154 D6 -1.64645 0.01906 0.00000 0.15269 0.15255 -1.49390 D7 0.00000 0.01334 0.00000 0.11443 0.11404 0.11404 D8 3.14159 -0.00400 0.00000 -0.05734 -0.05781 3.08378 D9 -1.56674 0.00103 0.00000 0.00392 0.00485 -1.56189 D10 3.14159 -0.00070 0.00000 -0.00388 -0.00311 3.13849 D11 0.00000 -0.01804 0.00000 -0.17566 -0.17496 -0.17496 D12 1.57485 -0.01301 0.00000 -0.11440 -0.11229 1.46256 D13 1.21442 0.00531 0.00000 0.06995 0.07091 1.28533 D14 -1.92717 0.00002 0.00000 -0.04142 -0.04113 -1.96830 D15 0.93942 0.00564 0.00000 0.02953 0.02736 0.96678 D16 3.05432 0.00310 0.00000 0.02221 0.02245 3.07676 D17 -1.17933 0.00165 0.00000 0.01392 0.01257 -1.16677 D18 -1.17898 0.00264 0.00000 0.02032 0.01936 -1.15962 D19 0.93592 0.00010 0.00000 0.01300 0.01445 0.95037 D20 2.98545 -0.00136 0.00000 0.00472 0.00457 2.99002 D21 -2.14000 -0.00014 0.00000 0.00922 0.00935 -2.13065 D22 -1.01292 -0.00270 0.00000 -0.01434 -0.01059 -1.02351 D23 -3.12754 -0.00193 0.00000 -0.01754 -0.01559 3.14006 D24 1.10307 -0.00079 0.00000 -0.00967 -0.00888 1.09419 D25 -3.12870 -0.00130 0.00000 -0.00658 -0.00630 -3.13500 D26 1.03987 -0.00053 0.00000 -0.00978 -0.01130 1.02857 D27 -1.01271 0.00061 0.00000 -0.00191 -0.00460 -1.01730 D28 1.09689 -0.00082 0.00000 -0.00957 -0.00713 1.08977 D29 -1.01773 -0.00005 0.00000 -0.01277 -0.01212 -1.02985 D30 -3.07030 0.00109 0.00000 -0.00490 -0.00542 -3.07572 D31 -1.52108 -0.01312 0.00000 -0.05687 -0.05633 -1.57741 D32 0.00000 0.00811 0.00000 0.10087 0.10084 0.10084 D33 3.14159 -0.00806 0.00000 -0.08266 -0.08246 3.05913 D34 1.62051 -0.02348 0.00000 -0.14812 -0.14753 1.47299 D35 -3.14159 -0.00225 0.00000 0.00961 0.00964 -3.13195 D36 0.00000 -0.01842 0.00000 -0.17392 -0.17366 -0.17366 D37 1.65328 -0.00221 0.00000 -0.00596 -0.00682 1.64646 D38 1.69690 -0.00380 0.00000 -0.01898 -0.01952 1.67738 D39 0.00000 -0.01145 0.00000 -0.08888 -0.08825 -0.08825 D40 3.14159 0.00304 0.00000 0.05843 0.05988 -3.08171 D41 -1.48831 0.00815 0.00000 0.08530 0.08379 -1.40452 D42 -1.44469 0.00656 0.00000 0.07227 0.07109 -1.37360 D43 3.14159 -0.00109 0.00000 0.00237 0.00237 -3.13923 D44 0.00000 0.01340 0.00000 0.14969 0.15050 0.15050 Item Value Threshold Converged? Maximum Force 0.028598 0.000450 NO RMS Force 0.009075 0.000300 NO Maximum Displacement 0.204685 0.001800 NO RMS Displacement 0.063060 0.001200 NO Predicted change in Energy=-3.189788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964404 -1.067466 0.300012 2 1 0 -1.269206 -1.397727 1.276779 3 6 0 -1.607419 0.004502 -0.272666 4 1 0 -2.430039 0.479607 0.212924 5 1 0 -1.373857 0.328840 -1.266892 6 6 0 0.146179 -1.649554 -0.272062 7 1 0 0.632444 -2.483397 0.195156 8 1 0 0.456472 -1.390428 -1.264541 9 6 0 0.810894 0.972726 0.089978 10 1 0 1.178878 1.330266 -0.855068 11 6 0 1.432523 -0.103858 0.676344 12 1 0 2.323594 -0.524612 0.252974 13 1 0 1.146164 -0.444290 1.650979 14 6 0 -0.330559 1.554625 0.604197 15 1 0 -0.781369 2.392961 0.109261 16 1 0 -0.725435 1.289068 1.563567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075198 0.000000 3 C 1.374970 2.116935 0.000000 4 H 2.132863 2.450245 1.066878 0.000000 5 H 2.138342 3.076076 1.071555 1.824310 0.000000 6 C 1.378220 2.113206 2.410603 3.377194 2.685934 7 H 2.136768 2.442306 3.380160 4.261280 3.751201 8 H 2.137993 3.071860 2.681285 3.743245 2.511174 9 C 2.712596 3.369623 2.630058 3.280538 2.651193 10 H 3.417160 4.240263 3.140110 3.858563 2.772889 11 C 2.610636 3.055153 3.186473 3.933773 3.440808 12 H 3.332841 3.836498 4.001140 4.858713 4.087728 13 H 2.582238 2.623562 3.388811 3.963687 3.932201 14 C 2.714709 3.170143 2.191379 2.390936 2.468196 15 H 3.470510 3.996297 2.555966 2.527802 2.550575 16 H 2.684573 2.756230 2.408270 2.320591 3.058429 6 7 8 9 10 6 C 0.000000 7 H 1.072399 0.000000 8 H 1.071654 1.832010 0.000000 9 C 2.729336 3.462325 2.746786 0.000000 10 H 3.207132 3.993193 2.844595 1.075341 0.000000 11 C 2.223361 2.556145 2.524870 1.374511 2.113355 12 H 2.506450 2.588469 2.557075 2.134678 2.445139 13 H 2.480064 2.557594 3.141832 2.134728 3.070894 14 C 3.355872 4.171368 3.575603 1.380559 2.111443 15 H 4.165054 5.077904 4.211130 2.133714 2.429365 16 H 3.572779 4.236494 4.071216 2.152172 3.078620 11 12 13 14 15 11 C 0.000000 12 H 1.072513 0.000000 13 H 1.071359 1.829539 0.000000 14 C 2.421617 3.389855 2.696688 0.000000 15 H 3.384819 4.263060 3.760620 1.072845 0.000000 16 H 2.717387 3.782019 2.552460 1.070906 1.826667 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 -1.113794 -0.678158 -0.356251 2 1 0 -1.340072 -0.813025 -1.398682 3 6 0 -0.245834 -1.550946 0.256471 4 1 0 0.165877 -2.382320 -0.270349 5 1 0 -0.038605 -1.486819 1.305839 6 6 0 -1.599432 0.443598 0.280387 7 1 0 -2.273504 1.111294 -0.219462 8 1 0 -1.444177 0.593993 1.330015 9 6 0 1.117418 0.696523 0.343835 10 1 0 1.384498 0.892248 1.366928 11 6 0 0.243725 1.550653 -0.285769 12 1 0 -0.095472 2.446908 0.195849 13 1 0 0.009964 1.435317 -1.324934 14 6 0 1.589790 -0.461870 -0.240059 15 1 0 2.269543 -1.098663 0.292320 16 1 0 1.410700 -0.697728 -1.269203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668442 3.9043225 2.4597740 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 230.9447155281 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986206 0.007193 -0.010382 0.165041 Ang= 19.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724615. 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) = -231.595237207 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0014 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 -0.026102231 -0.029596733 -0.022601336 2 1 -0.000218909 0.000429303 -0.000045739 3 6 0.016036412 0.017452296 0.017462333 4 1 -0.011693109 -0.006133411 -0.004414810 5 1 -0.006957819 -0.006575363 -0.003129051 6 6 0.007365319 0.022340153 0.022070247 7 1 -0.002000611 -0.003093655 -0.003136145 8 1 -0.004136962 -0.005594459 -0.002371981 9 6 0.025946849 0.029257860 0.023030203 10 1 -0.000071039 -0.000516007 -0.000155669 11 6 -0.011283261 -0.013699740 -0.020310296 12 1 0.004140210 0.004134570 0.004164429 13 1 0.006804310 0.005632438 0.003174731 14 6 -0.008249345 -0.024879573 -0.022157041 15 1 0.001583256 0.002833764 0.003043375 16 1 0.008836929 0.008008560 0.005376748 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596733 RMS 0.013419688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011586361 RMS 0.004149094 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 --- -0.06207 0.00865 0.01082 0.01244 0.01314 Eigenvalues --- 0.01615 0.01768 0.02143 0.02788 0.03146 Eigenvalues --- 0.03388 0.03766 0.04423 0.04736 0.05391 Eigenvalues --- 0.06012 0.06198 0.06405 0.06937 0.07037 Eigenvalues --- 0.07423 0.08253 0.10643 0.11042 0.14098 Eigenvalues --- 0.14679 0.14906 0.17345 0.32691 0.36602 Eigenvalues --- 0.37583 0.39009 0.39120 0.39691 0.39762 Eigenvalues --- 0.39881 0.40326 0.40407 0.40512 0.44101 Eigenvalues --- 0.48349 0.53646 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 0.52830 -0.43931 -0.25805 -0.20646 -0.18101 D35 D32 R2 R3 R13 1 -0.17816 -0.15706 0.14449 -0.14422 -0.14394 RFO step: Lambda0=7.068339409D-05 Lambda=-2.39575810D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.04067182 RMS(Int)= 0.00222014 Iteration 2 RMS(Cart)= 0.00174828 RMS(Int)= 0.00164879 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00164879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03183 -0.00011 0.00000 -0.00054 -0.00054 2.03129 R2 2.59832 -0.00230 0.00000 0.00291 0.00292 2.60124 R3 2.60446 -0.00378 0.00000 0.00527 0.00557 2.61003 R4 2.01611 -0.00185 0.00000 0.00173 0.00248 2.01859 R5 2.02495 -0.00060 0.00000 -0.00076 -0.00076 2.02418 R6 4.14111 0.00162 0.00000 -0.08068 -0.07977 4.06134 R7 4.51821 0.00735 0.00000 0.07790 0.07688 4.59510 R8 4.38528 0.00629 0.00000 0.14229 0.14242 4.52770 R9 2.02654 0.00013 0.00000 0.00105 0.00105 2.02759 R10 2.02513 -0.00035 0.00000 -0.00065 -0.00065 2.02448 R11 4.20154 0.00883 0.00000 -0.10361 -0.10380 4.09774 R12 2.03210 -0.00006 0.00000 -0.00073 -0.00073 2.03138 R13 2.59745 -0.00226 0.00000 0.00770 0.00768 2.60513 R14 2.60888 -0.00102 0.00000 -0.00224 -0.00253 2.60635 R15 2.02676 0.00017 0.00000 0.00111 0.00111 2.02786 R16 2.02457 -0.00072 0.00000 -0.00028 -0.00028 2.02430 R17 2.02738 0.00015 0.00000 0.00126 0.00126 2.02864 R18 2.02372 -0.00063 0.00000 -0.00176 -0.00196 2.02176 A1 2.07747 0.00018 0.00000 0.00501 0.00483 2.08230 A2 2.06666 0.00055 0.00000 0.00443 0.00431 2.07097 A3 2.13322 -0.00150 0.00000 -0.01919 -0.02302 2.11019 A4 2.11555 -0.00071 0.00000 -0.00216 -0.00571 2.10983 A5 2.11822 0.00046 0.00000 -0.00735 -0.01050 2.10772 A6 1.68337 0.00129 0.00000 0.03116 0.03203 1.71540 A7 2.04382 -0.00036 0.00000 -0.00561 -0.00931 2.03451 A8 1.60096 0.00037 0.00000 0.02155 0.02145 1.62241 A9 1.42413 -0.00284 0.00000 -0.07960 -0.07850 1.34564 A10 2.10940 -0.00024 0.00000 -0.00567 -0.01071 2.09869 A11 2.11252 -0.00061 0.00000 -0.01012 -0.01447 2.09805 A12 1.56633 0.00918 0.00000 0.09697 0.09795 1.66428 A13 2.04903 -0.00065 0.00000 -0.00793 -0.01019 2.03884 A14 1.66330 0.00125 0.00000 0.03619 0.03566 1.69896 A15 1.63026 -0.00167 0.00000 0.00663 0.00700 1.63726 A16 2.07210 0.00056 0.00000 0.00698 0.00726 2.07936 A17 2.06024 0.00063 0.00000 0.00656 0.00672 2.06696 A18 2.14738 -0.00166 0.00000 -0.02053 -0.02458 2.12280 A19 1.67186 -0.00064 0.00000 0.03012 0.03130 1.70316 A20 1.61037 0.00922 0.00000 0.08818 0.08774 1.69811 A21 1.58330 0.00012 0.00000 0.03112 0.03094 1.61424 A22 2.11136 -0.00050 0.00000 -0.00610 -0.01056 2.10081 A23 2.11307 -0.00011 0.00000 -0.01192 -0.01546 2.09761 A24 2.04487 -0.00092 0.00000 -0.00854 -0.01331 2.03156 A25 1.60536 0.00893 0.00000 0.08308 0.08406 1.68943 A26 1.69443 0.00009 0.00000 0.02095 0.02020 1.71463 A27 1.53900 -0.00085 0.00000 0.02632 0.02642 1.56542 A28 2.06638 0.00777 0.00000 0.07736 0.07707 2.14345 A29 1.47753 0.00015 0.00000 0.01093 0.01074 1.48827 A30 2.10012 -0.00106 0.00000 -0.00478 -0.00753 2.09259 A31 2.13415 0.00081 0.00000 -0.00530 -0.01049 2.12366 A32 2.03993 -0.00096 0.00000 -0.00898 -0.01120 2.02873 D1 -0.05313 -0.00234 0.00000 -0.07992 -0.08026 -0.13339 D2 -3.07789 0.00391 0.00000 0.07761 0.07744 -3.00046 D3 1.52985 0.00259 0.00000 0.03391 0.03419 1.56404 D4 -3.07688 0.00534 0.00000 0.01767 0.01683 -3.06004 D5 0.18154 0.01159 0.00000 0.17520 0.17453 0.35607 D6 -1.49390 0.01026 0.00000 0.13150 0.13128 -1.36261 D7 0.11404 0.00730 0.00000 0.09598 0.09541 0.20944 D8 3.08378 -0.00321 0.00000 -0.06995 -0.06960 3.01417 D9 -1.56189 0.00035 0.00000 -0.00412 -0.00416 -1.56605 D10 3.13849 -0.00035 0.00000 -0.00098 -0.00102 3.13746 D11 -0.17496 -0.01086 0.00000 -0.16692 -0.16603 -0.34099 D12 1.46256 -0.00730 0.00000 -0.10108 -0.10059 1.36197 D13 1.28533 0.00418 0.00000 0.08699 0.08707 1.37240 D14 -1.96830 -0.00176 0.00000 -0.06421 -0.06438 -2.03268 D15 0.96678 0.00113 0.00000 0.01051 0.00815 0.97494 D16 3.07676 0.00154 0.00000 0.02182 0.02105 3.09782 D17 -1.16677 0.00047 0.00000 0.01658 0.01442 -1.15235 D18 -1.15962 0.00047 0.00000 0.01139 0.01092 -1.14869 D19 0.95037 0.00088 0.00000 0.02270 0.02382 0.97419 D20 2.99002 -0.00019 0.00000 0.01745 0.01719 3.00721 D21 -2.13065 0.00018 0.00000 0.01038 0.00986 -2.12079 D22 -1.02351 0.00047 0.00000 0.00009 0.00264 -1.02087 D23 3.14006 -0.00028 0.00000 -0.00962 -0.00856 3.13150 D24 1.09419 0.00033 0.00000 -0.00569 -0.00501 1.08917 D25 -3.13500 -0.00032 0.00000 -0.00626 -0.00608 -3.14108 D26 1.02857 -0.00107 0.00000 -0.01598 -0.01729 1.01128 D27 -1.01730 -0.00046 0.00000 -0.01205 -0.01374 -1.03104 D28 1.08977 0.00042 0.00000 -0.00337 -0.00148 1.08828 D29 -1.02985 -0.00032 0.00000 -0.01308 -0.01269 -1.04254 D30 -3.07572 0.00028 0.00000 -0.00915 -0.00914 -3.08486 D31 -1.57741 -0.00520 0.00000 -0.02591 -0.02619 -1.60360 D32 0.10084 0.00518 0.00000 0.09546 0.09481 0.19565 D33 3.05913 -0.00494 0.00000 -0.07920 -0.07882 2.98031 D34 1.47299 -0.01127 0.00000 -0.11728 -0.11725 1.35573 D35 -3.13195 -0.00089 0.00000 0.00409 0.00375 -3.12820 D36 -0.17366 -0.01101 0.00000 -0.17057 -0.16988 -0.34354 D37 1.64646 -0.00121 0.00000 -0.00655 -0.00665 1.63981 D38 1.67738 -0.00156 0.00000 -0.01428 -0.01433 1.66304 D39 -0.08825 -0.00652 0.00000 -0.08010 -0.07999 -0.16824 D40 -3.08171 0.00344 0.00000 0.07690 0.07636 -3.00534 D41 -1.40452 0.00483 0.00000 0.08420 0.08374 -1.32077 D42 -1.37360 0.00448 0.00000 0.07647 0.07606 -1.29754 D43 -3.13923 -0.00048 0.00000 0.01066 0.01040 -3.12882 D44 0.15050 0.00948 0.00000 0.16765 0.16676 0.31726 Item Value Threshold Converged? Maximum Force 0.011586 0.000450 NO RMS Force 0.004149 0.000300 NO Maximum Displacement 0.144841 0.001800 NO RMS Displacement 0.040603 0.001200 NO Predicted change in Energy=-1.544864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019551 -1.095341 0.295072 2 1 0 -1.345853 -1.446939 1.257018 3 6 0 -1.620214 0.013756 -0.256208 4 1 0 -2.480819 0.454069 0.198228 5 1 0 -1.406460 0.308843 -1.263482 6 6 0 0.147679 -1.607841 -0.236475 7 1 0 0.608962 -2.470642 0.204006 8 1 0 0.435363 -1.365054 -1.239468 9 6 0 0.857349 0.996460 0.088451 10 1 0 1.232485 1.370918 -0.846742 11 6 0 1.446633 -0.115555 0.651156 12 1 0 2.373133 -0.493360 0.263341 13 1 0 1.189162 -0.415959 1.646625 14 6 0 -0.324839 1.513272 0.575883 15 1 0 -0.765520 2.373610 0.108926 16 1 0 -0.682652 1.271026 1.554612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074912 0.000000 3 C 1.376518 2.121027 0.000000 4 H 2.131984 2.454183 1.068190 0.000000 5 H 2.133195 3.072355 1.071152 1.819872 0.000000 6 C 1.381167 2.118265 2.399043 3.368893 2.672783 7 H 2.133495 2.445016 3.369459 4.254493 3.733763 8 H 2.131744 3.067879 2.663327 3.725627 2.488940 9 C 2.817991 3.491395 2.687529 3.383726 2.724953 10 H 3.529567 4.360499 3.213800 3.964997 2.875015 11 C 2.677470 3.152401 3.200872 3.994308 3.462094 12 H 3.445823 3.965800 4.058808 4.945979 4.154521 13 H 2.677064 2.764239 3.420237 4.040243 3.966273 14 C 2.714101 3.204569 2.149167 2.431621 2.450269 15 H 3.483217 4.031314 2.536284 2.575822 2.560776 16 H 2.701783 2.813490 2.395583 2.395954 3.064530 6 7 8 9 10 6 C 0.000000 7 H 1.072954 0.000000 8 H 1.071309 1.826493 0.000000 9 C 2.718748 3.477908 2.741932 0.000000 10 H 3.228349 4.031183 2.876662 1.074957 0.000000 11 C 2.168430 2.539305 2.481607 1.378575 2.121122 12 H 2.538609 2.650560 2.602545 2.132546 2.451305 13 H 2.459947 2.576724 3.130260 2.129068 3.067847 14 C 3.259532 4.108753 3.486857 1.379222 2.114092 15 H 4.099413 5.036369 4.151855 2.128535 2.431196 16 H 3.490747 4.182401 4.000719 2.143972 3.073146 11 12 13 14 15 11 C 0.000000 12 H 1.073098 0.000000 13 H 1.071211 1.822431 0.000000 14 C 2.407666 3.376879 2.675934 0.000000 15 H 3.373955 4.253763 3.737244 1.073512 0.000000 16 H 2.696793 3.757427 2.521522 1.069871 1.820045 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 -1.343717 -0.262680 -0.328810 2 1 0 -1.661127 -0.315009 -1.354455 3 6 0 -0.779113 -1.371854 0.259201 4 1 0 -0.763098 -2.312440 -0.246832 5 1 0 -0.572858 -1.389659 1.310158 6 6 0 -1.280308 0.974135 0.282656 7 1 0 -1.720758 1.832438 -0.186971 8 1 0 -1.081244 1.046701 1.332804 9 6 0 1.346014 0.272231 0.319491 10 1 0 1.711309 0.356195 1.326984 11 6 0 0.774978 1.373698 -0.281472 12 1 0 0.855223 2.342373 0.173248 13 1 0 0.540627 1.356075 -1.326585 14 6 0 1.272173 -0.981859 -0.249770 15 1 0 1.716781 -1.822552 0.248213 16 1 0 1.034978 -1.116152 -1.284337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5760466 3.8912839 2.4432862 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 230.6924682183 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: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983118 0.001765 -0.010432 0.182664 Ang= 21.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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) = -231.610380757 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 -0.010931664 -0.014171492 -0.014902151 2 1 -0.000383331 0.000393994 0.000009204 3 6 0.010773582 0.012796635 0.012228097 4 1 -0.008573944 -0.003743497 -0.003212442 5 1 -0.004528809 -0.003904873 -0.002242935 6 6 0.006584195 0.012994112 0.015582169 7 1 -0.000314875 -0.001993041 -0.002538121 8 1 -0.002051195 -0.004362536 -0.001901084 9 6 0.011864730 0.015069764 0.015566373 10 1 0.000168197 -0.000671958 -0.000229662 11 6 -0.008126893 -0.010683609 -0.013913756 12 1 0.001860033 0.001023526 0.002127576 13 1 0.004322888 0.002976995 0.002145307 14 6 -0.007064743 -0.013211198 -0.015477173 15 1 0.000278111 0.001813791 0.002277080 16 1 0.006123719 0.005673387 0.004481520 ------------------------------------------------------------------- Cartesian Forces: Max 0.015582169 RMS 0.008153546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006154479 RMS 0.002072787 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 --- -0.06173 0.00863 0.01125 0.01285 0.01536 Eigenvalues --- 0.01617 0.01694 0.02137 0.02774 0.03109 Eigenvalues --- 0.03364 0.03728 0.04405 0.04694 0.05325 Eigenvalues --- 0.05965 0.06161 0.06362 0.06868 0.06969 Eigenvalues --- 0.07304 0.08114 0.10483 0.10915 0.14095 Eigenvalues --- 0.14463 0.14643 0.17030 0.32575 0.36474 Eigenvalues --- 0.37545 0.39008 0.39098 0.39689 0.39760 Eigenvalues --- 0.39878 0.40326 0.40406 0.40515 0.43978 Eigenvalues --- 0.48336 0.53701 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 -0.53123 0.44458 0.25588 0.20452 0.18240 D35 D32 R3 R14 R2 1 0.17465 0.15257 0.14735 -0.14235 -0.14234 RFO step: Lambda0=3.522913819D-06 Lambda=-1.14213840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.02761536 RMS(Int)= 0.00172823 Iteration 2 RMS(Cart)= 0.00131114 RMS(Int)= 0.00131942 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00131942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 0.00000 0.00000 0.00074 0.00074 2.03203 R2 2.60124 0.00090 0.00000 0.00715 0.00691 2.60816 R3 2.61003 -0.00040 0.00000 0.00562 0.00574 2.61576 R4 2.01859 0.00048 0.00000 0.00553 0.00610 2.02469 R5 2.02418 0.00013 0.00000 0.00156 0.00156 2.02574 R6 4.06134 -0.00114 0.00000 -0.09545 -0.09519 3.96614 R7 4.59510 0.00307 0.00000 0.06438 0.06334 4.65844 R8 4.52770 0.00469 0.00000 0.16500 0.16566 4.69335 R9 2.02759 0.00043 0.00000 0.00210 0.00210 2.02969 R10 2.02448 0.00024 0.00000 0.00210 0.00210 2.02658 R11 4.09774 0.00027 0.00000 -0.13100 -0.13096 3.96678 R12 2.03138 0.00002 0.00000 0.00012 0.00012 2.03150 R13 2.60513 0.00092 0.00000 0.01148 0.01172 2.61685 R14 2.60635 0.00102 0.00000 0.00340 0.00328 2.60963 R15 2.02786 0.00048 0.00000 0.00223 0.00223 2.03009 R16 2.02430 0.00012 0.00000 0.00235 0.00235 2.02664 R17 2.02864 0.00035 0.00000 0.00148 0.00148 2.03012 R18 2.02176 0.00026 0.00000 0.00147 0.00117 2.02294 A1 2.08230 -0.00101 0.00000 -0.00954 -0.00929 2.07301 A2 2.07097 -0.00023 0.00000 -0.00191 -0.00168 2.06929 A3 2.11019 0.00055 0.00000 -0.00225 -0.00517 2.10502 A4 2.10983 -0.00003 0.00000 -0.01064 -0.01425 2.09558 A5 2.10772 -0.00049 0.00000 -0.01199 -0.01501 2.09271 A6 1.71540 0.00089 0.00000 0.02651 0.02648 1.74189 A7 2.03451 -0.00050 0.00000 -0.01380 -0.01798 2.01653 A8 1.62241 0.00081 0.00000 0.02822 0.02853 1.65094 A9 1.34564 -0.00193 0.00000 -0.07457 -0.07425 1.27138 A10 2.09869 0.00048 0.00000 -0.00352 -0.00681 2.09188 A11 2.09805 -0.00105 0.00000 -0.01522 -0.01857 2.07948 A12 1.66428 0.00370 0.00000 0.06869 0.06857 1.73285 A13 2.03884 -0.00111 0.00000 -0.02221 -0.02428 2.01456 A14 1.69896 0.00108 0.00000 0.03287 0.03260 1.73156 A15 1.63726 0.00023 0.00000 0.02205 0.02252 1.65978 A16 2.07936 -0.00055 0.00000 -0.00379 -0.00391 2.07545 A17 2.06696 0.00022 0.00000 0.00353 0.00317 2.07013 A18 2.12280 -0.00019 0.00000 -0.01369 -0.01679 2.10601 A19 1.70316 0.00063 0.00000 0.03599 0.03657 1.73973 A20 1.69811 0.00309 0.00000 0.04436 0.04419 1.74230 A21 1.61424 0.00087 0.00000 0.03675 0.03678 1.65101 A22 2.10081 0.00028 0.00000 -0.00590 -0.00830 2.09251 A23 2.09761 -0.00087 0.00000 -0.01585 -0.01860 2.07902 A24 2.03156 -0.00101 0.00000 -0.01897 -0.02155 2.01001 A25 1.68943 0.00341 0.00000 0.05972 0.06038 1.74981 A26 1.71463 0.00050 0.00000 0.01956 0.01882 1.73344 A27 1.56542 0.00079 0.00000 0.04842 0.04893 1.61435 A28 2.14345 0.00316 0.00000 0.05286 0.05218 2.19564 A29 1.48827 0.00017 0.00000 0.01358 0.01368 1.50195 A30 2.09259 0.00043 0.00000 0.00137 -0.00102 2.09157 A31 2.12366 -0.00086 0.00000 -0.02426 -0.02866 2.09500 A32 2.02873 -0.00100 0.00000 -0.01544 -0.01813 2.01060 D1 -0.13339 -0.00207 0.00000 -0.08741 -0.08716 -0.22055 D2 -3.00046 0.00245 0.00000 0.07207 0.07156 -2.92890 D3 1.56404 0.00106 0.00000 0.02485 0.02514 1.58917 D4 -3.06004 0.00164 0.00000 -0.01351 -0.01354 -3.07358 D5 0.35607 0.00615 0.00000 0.14597 0.14518 0.50125 D6 -1.36261 0.00476 0.00000 0.09876 0.09876 -1.26386 D7 0.20944 0.00367 0.00000 0.07362 0.07318 0.28262 D8 3.01417 -0.00229 0.00000 -0.07095 -0.07016 2.94401 D9 -1.56605 0.00002 0.00000 -0.00656 -0.00682 -1.57287 D10 3.13746 -0.00010 0.00000 -0.00073 -0.00121 3.13625 D11 -0.34099 -0.00606 0.00000 -0.14530 -0.14455 -0.48554 D12 1.36197 -0.00375 0.00000 -0.08092 -0.08120 1.28076 D13 1.37240 0.00251 0.00000 0.08405 0.08316 1.45556 D14 -2.03268 -0.00183 0.00000 -0.06877 -0.06851 -2.10119 D15 0.97494 -0.00082 0.00000 -0.00819 -0.00958 0.96536 D16 3.09782 0.00057 0.00000 0.01226 0.01126 3.10908 D17 -1.15235 -0.00029 0.00000 0.00562 0.00355 -1.14880 D18 -1.14869 -0.00061 0.00000 -0.00566 -0.00528 -1.15397 D19 0.97419 0.00078 0.00000 0.01478 0.01556 0.98975 D20 3.00721 -0.00008 0.00000 0.00814 0.00785 3.01506 D21 -2.12079 -0.00016 0.00000 -0.00682 -0.00748 -2.12826 D22 -1.02087 0.00154 0.00000 0.01869 0.01979 -1.00108 D23 3.13150 0.00037 0.00000 0.00582 0.00625 3.13775 D24 1.08917 0.00090 0.00000 0.01391 0.01451 1.10369 D25 -3.14108 0.00008 0.00000 0.00177 0.00170 -3.13939 D26 1.01128 -0.00110 0.00000 -0.01109 -0.01184 0.99944 D27 -1.03104 -0.00057 0.00000 -0.00300 -0.00358 -1.03462 D28 1.08828 0.00101 0.00000 0.01572 0.01666 1.10495 D29 -1.04254 -0.00017 0.00000 0.00286 0.00313 -1.03941 D30 -3.08486 0.00036 0.00000 0.01095 0.01139 -3.07347 D31 -1.60360 -0.00150 0.00000 -0.00222 -0.00275 -1.60635 D32 0.19565 0.00266 0.00000 0.07175 0.07111 0.26676 D33 2.98031 -0.00271 0.00000 -0.06383 -0.06345 2.91686 D34 1.35573 -0.00484 0.00000 -0.09138 -0.09154 1.26420 D35 -3.12820 -0.00068 0.00000 -0.01741 -0.01767 3.13731 D36 -0.34354 -0.00606 0.00000 -0.15300 -0.15224 -0.49578 D37 1.63981 -0.00067 0.00000 -0.01661 -0.01631 1.62350 D38 1.66304 -0.00047 0.00000 -0.01626 -0.01600 1.64704 D39 -0.16824 -0.00348 0.00000 -0.07715 -0.07694 -0.24518 D40 -3.00534 0.00227 0.00000 0.07432 0.07282 -2.93253 D41 -1.32077 0.00273 0.00000 0.07266 0.07292 -1.24785 D42 -1.29754 0.00293 0.00000 0.07301 0.07323 -1.22431 D43 -3.12882 -0.00008 0.00000 0.01212 0.01229 -3.11654 D44 0.31726 0.00567 0.00000 0.16359 0.16205 0.47930 Item Value Threshold Converged? Maximum Force 0.006154 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.088243 0.001800 NO RMS Displacement 0.027572 0.001200 NO Predicted change in Energy=-7.153445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045215 -1.106044 0.282560 2 1 0 -1.392549 -1.470947 1.232549 3 6 0 -1.620642 0.033461 -0.242130 4 1 0 -2.523983 0.422949 0.182381 5 1 0 -1.435118 0.304599 -1.262522 6 6 0 0.163219 -1.573655 -0.204310 7 1 0 0.602569 -2.458931 0.216258 8 1 0 0.433045 -1.364038 -1.220846 9 6 0 0.883403 1.013493 0.094651 10 1 0 1.262539 1.391543 -0.837554 11 6 0 1.443908 -0.134411 0.629209 12 1 0 2.386991 -0.492007 0.259356 13 1 0 1.222026 -0.399569 1.644401 14 6 0 -0.330515 1.484594 0.554560 15 1 0 -0.764256 2.363413 0.114500 16 1 0 -0.640563 1.276814 1.557880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075302 0.000000 3 C 1.380176 2.118950 0.000000 4 H 2.129462 2.443325 1.071418 0.000000 5 H 2.128196 3.062638 1.071977 1.813113 0.000000 6 C 1.384203 2.120266 2.401336 3.370017 2.683716 7 H 2.133048 2.447337 3.371173 4.252259 3.738457 8 H 2.124157 3.059963 2.669929 3.729127 2.505218 9 C 2.871814 3.556292 2.710005 3.459294 2.778486 10 H 3.580269 4.419125 3.242167 4.039330 2.939285 11 C 2.694433 3.193092 3.190436 4.031682 3.472774 12 H 3.486777 4.023723 4.072926 4.996072 4.190370 13 H 2.737535 2.855429 3.439081 4.104463 4.000808 14 C 2.701145 3.212913 2.098793 2.465139 2.431938 15 H 3.484869 4.043154 2.507840 2.620429 2.566118 16 H 2.732800 2.867318 2.397190 2.483616 3.087262 6 7 8 9 10 6 C 0.000000 7 H 1.074067 0.000000 8 H 1.072422 1.814607 0.000000 9 C 2.702106 3.485884 2.754270 0.000000 10 H 3.225197 4.046261 2.903136 1.075022 0.000000 11 C 2.099129 2.506347 2.440600 1.384775 2.124341 12 H 2.515971 2.656089 2.601795 2.134112 2.452624 13 H 2.432546 2.581529 3.124473 2.124415 3.061017 14 C 3.189443 4.066508 3.442353 1.380959 2.117654 15 H 4.057382 5.013339 4.136492 2.130130 2.441073 16 H 3.446238 4.159461 3.980961 2.129049 3.061546 11 12 13 14 15 11 C 0.000000 12 H 1.074277 0.000000 13 H 1.072453 1.812192 0.000000 14 C 2.403191 3.373268 2.673614 0.000000 15 H 3.373431 4.254969 3.730949 1.074293 0.000000 16 H 2.683096 3.739114 2.507386 1.070492 1.810895 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 -1.401488 -0.004863 -0.302620 2 1 0 -1.762051 0.003084 -1.315637 3 6 0 -1.014497 -1.206408 0.255426 4 1 0 -1.259893 -2.128438 -0.231993 5 1 0 -0.839911 -1.273830 1.310939 6 6 0 -1.022010 1.194842 0.274200 7 1 0 -1.325854 2.122901 -0.173022 8 1 0 -0.836822 1.231315 1.329882 9 6 0 1.406559 0.010438 0.299004 10 1 0 1.800344 0.017801 1.299280 11 6 0 1.004970 1.206725 -0.271282 12 1 0 1.308005 2.138340 0.169553 13 1 0 0.810116 1.242978 -1.325262 14 6 0 1.022144 -1.196322 -0.251452 15 1 0 1.322085 -2.116362 0.215097 16 1 0 0.809921 -1.264265 -1.298495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994539 3.9196942 2.4453255 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 230.9455455822 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995197 -0.001100 -0.006193 0.097693 Ang= -11.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617334557 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 -0.004570961 -0.005049233 -0.005678626 2 1 -0.000104441 0.000098843 0.000089509 3 6 0.005479350 0.005996214 0.005650023 4 1 -0.004148349 -0.001364599 -0.001639766 5 1 -0.001970774 -0.001299550 -0.001145814 6 6 0.005736537 0.006278131 0.006700318 7 1 0.000106311 -0.000893016 -0.000963232 8 1 -0.000338781 -0.002478176 -0.001046969 9 6 0.003833314 0.005212185 0.006366328 10 1 0.000081205 -0.000471116 -0.000349742 11 6 -0.005342756 -0.006232787 -0.006641893 12 1 0.000611802 -0.000005600 0.000536030 13 1 0.002229725 0.000744101 0.001023417 14 6 -0.003849820 -0.004353928 -0.006615744 15 1 0.000039210 0.000901303 0.000873714 16 1 0.002208429 0.002917228 0.002842448 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700318 RMS 0.003633152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167087 RMS 0.000954035 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 --- -0.06126 0.00872 0.01138 0.01282 0.01506 Eigenvalues --- 0.01625 0.01737 0.02115 0.02755 0.03063 Eigenvalues --- 0.03337 0.03670 0.04360 0.04646 0.05237 Eigenvalues --- 0.05885 0.06114 0.06309 0.06789 0.06878 Eigenvalues --- 0.07189 0.07916 0.10392 0.10877 0.13895 Eigenvalues --- 0.14186 0.14322 0.16679 0.32441 0.36250 Eigenvalues --- 0.37470 0.39006 0.39060 0.39686 0.39758 Eigenvalues --- 0.39874 0.40324 0.40404 0.40516 0.43844 Eigenvalues --- 0.48317 0.53770 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 0.54266 -0.44208 -0.25111 -0.19614 -0.18856 D35 D32 R3 R14 R13 1 -0.17081 -0.15256 -0.14955 0.14385 -0.14160 RFO step: Lambda0=3.403551868D-05 Lambda=-3.33130880D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02081754 RMS(Int)= 0.00107242 Iteration 2 RMS(Cart)= 0.00078921 RMS(Int)= 0.00076501 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00076501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00008 0.00000 0.00063 0.00063 2.03266 R2 2.60816 0.00173 0.00000 0.01356 0.01349 2.62164 R3 2.61576 0.00187 0.00000 0.00651 0.00661 2.62237 R4 2.02469 0.00114 0.00000 0.00649 0.00690 2.03158 R5 2.02574 0.00042 0.00000 0.00268 0.00268 2.02842 R6 3.96614 -0.00126 0.00000 -0.10891 -0.10876 3.85739 R7 4.65844 0.00064 0.00000 0.02399 0.02330 4.68174 R8 4.69335 0.00231 0.00000 0.12718 0.12749 4.82085 R9 2.02969 0.00040 0.00000 0.00282 0.00282 2.03251 R10 2.02658 0.00042 0.00000 0.00266 0.00266 2.02924 R11 3.96678 -0.00317 0.00000 -0.11675 -0.11663 3.85015 R12 2.03150 0.00017 0.00000 0.00113 0.00113 2.03262 R13 2.61685 0.00152 0.00000 0.00547 0.00555 2.62240 R14 2.60963 0.00153 0.00000 0.01031 0.01021 2.61984 R15 2.03009 0.00035 0.00000 0.00257 0.00257 2.03266 R16 2.02664 0.00032 0.00000 0.00268 0.00268 2.02932 R17 2.03012 0.00036 0.00000 0.00208 0.00208 2.03220 R18 2.02294 0.00106 0.00000 0.00505 0.00498 2.02792 A1 2.07301 -0.00043 0.00000 -0.00759 -0.00755 2.06546 A2 2.06929 -0.00013 0.00000 -0.00237 -0.00239 2.06689 A3 2.10502 0.00024 0.00000 -0.00369 -0.00508 2.09995 A4 2.09558 0.00031 0.00000 -0.01342 -0.01652 2.07906 A5 2.09271 -0.00049 0.00000 -0.01474 -0.01696 2.07575 A6 1.74189 0.00060 0.00000 0.02810 0.02787 1.76975 A7 2.01653 -0.00056 0.00000 -0.02263 -0.02567 1.99086 A8 1.65094 0.00044 0.00000 0.02413 0.02462 1.67556 A9 1.27138 -0.00068 0.00000 -0.05914 -0.05941 1.21197 A10 2.09188 0.00037 0.00000 -0.00799 -0.00924 2.08264 A11 2.07948 -0.00047 0.00000 -0.00483 -0.00619 2.07329 A12 1.73285 0.00088 0.00000 0.04312 0.04292 1.77577 A13 2.01456 -0.00080 0.00000 -0.02423 -0.02501 1.98956 A14 1.73156 0.00056 0.00000 0.02152 0.02149 1.75305 A15 1.65978 0.00045 0.00000 0.01409 0.01416 1.67393 A16 2.07545 -0.00078 0.00000 -0.00955 -0.00970 2.06575 A17 2.07013 -0.00007 0.00000 -0.00316 -0.00345 2.06668 A18 2.10601 0.00056 0.00000 -0.00325 -0.00490 2.10111 A19 1.73973 0.00080 0.00000 0.02700 0.02709 1.76681 A20 1.74230 0.00018 0.00000 0.01166 0.01176 1.75406 A21 1.65101 0.00071 0.00000 0.02632 0.02616 1.67717 A22 2.09251 0.00027 0.00000 -0.00886 -0.00936 2.08314 A23 2.07902 -0.00049 0.00000 -0.00345 -0.00462 2.07440 A24 2.01001 -0.00060 0.00000 -0.01860 -0.01921 1.99080 A25 1.74981 0.00018 0.00000 0.02957 0.02988 1.77969 A26 1.73344 0.00063 0.00000 0.01854 0.01836 1.75181 A27 1.61435 0.00085 0.00000 0.05222 0.05230 1.66665 A28 2.19564 0.00035 0.00000 0.02483 0.02411 2.21975 A29 1.50195 0.00026 0.00000 0.01537 0.01576 1.51771 A30 2.09157 0.00036 0.00000 -0.00638 -0.00747 2.08410 A31 2.09500 -0.00035 0.00000 -0.01834 -0.02066 2.07434 A32 2.01060 -0.00075 0.00000 -0.01930 -0.02130 1.98931 D1 -0.22055 -0.00113 0.00000 -0.08535 -0.08496 -0.30551 D2 -2.92890 0.00092 0.00000 0.05330 0.05285 -2.87605 D3 1.58917 0.00017 0.00000 0.01144 0.01165 1.60082 D4 -3.07358 0.00017 0.00000 -0.03134 -0.03106 -3.10464 D5 0.50125 0.00223 0.00000 0.10731 0.10675 0.60800 D6 -1.26386 0.00148 0.00000 0.06546 0.06555 -1.19831 D7 0.28262 0.00121 0.00000 0.03817 0.03793 0.32054 D8 2.94401 -0.00108 0.00000 -0.05400 -0.05369 2.89032 D9 -1.57287 -0.00016 0.00000 -0.01284 -0.01276 -1.58563 D10 3.13625 -0.00014 0.00000 -0.01658 -0.01685 3.11940 D11 -0.48554 -0.00243 0.00000 -0.10875 -0.10847 -0.59401 D12 1.28076 -0.00151 0.00000 -0.06758 -0.06754 1.21322 D13 1.45556 0.00112 0.00000 0.07566 0.07477 1.53033 D14 -2.10119 -0.00085 0.00000 -0.05543 -0.05470 -2.15589 D15 0.96536 -0.00067 0.00000 -0.00883 -0.00958 0.95578 D16 3.10908 -0.00002 0.00000 -0.00043 -0.00121 3.10787 D17 -1.14880 -0.00053 0.00000 -0.00711 -0.00829 -1.15709 D18 -1.15397 -0.00039 0.00000 -0.00527 -0.00489 -1.15886 D19 0.98975 0.00025 0.00000 0.00313 0.00348 0.99323 D20 3.01506 -0.00026 0.00000 -0.00355 -0.00360 3.01146 D21 -2.12826 -0.00017 0.00000 -0.01555 -0.01548 -2.14374 D22 -1.00108 0.00097 0.00000 0.02447 0.02482 -0.97626 D23 3.13775 0.00037 0.00000 0.02168 0.02187 -3.12357 D24 1.10369 0.00080 0.00000 0.03263 0.03303 1.13672 D25 -3.13939 0.00015 0.00000 0.01373 0.01356 -3.12583 D26 0.99944 -0.00045 0.00000 0.01093 0.01060 1.01004 D27 -1.03462 -0.00002 0.00000 0.02188 0.02177 -1.01286 D28 1.10495 0.00077 0.00000 0.03155 0.03184 1.13678 D29 -1.03941 0.00017 0.00000 0.02876 0.02888 -1.01053 D30 -3.07347 0.00059 0.00000 0.03971 0.04004 -3.03343 D31 -1.60635 0.00018 0.00000 0.01008 0.00988 -1.59647 D32 0.26676 0.00102 0.00000 0.03868 0.03842 0.30518 D33 2.91686 -0.00101 0.00000 -0.03617 -0.03611 2.88076 D34 1.26420 -0.00106 0.00000 -0.05747 -0.05750 1.20669 D35 3.13731 -0.00022 0.00000 -0.02887 -0.02897 3.10834 D36 -0.49578 -0.00224 0.00000 -0.10372 -0.10349 -0.59926 D37 1.62350 -0.00013 0.00000 -0.02255 -0.02241 1.60109 D38 1.64704 -0.00011 0.00000 -0.02416 -0.02424 1.62280 D39 -0.24518 -0.00114 0.00000 -0.06203 -0.06161 -0.30679 D40 -2.93253 0.00089 0.00000 0.05257 0.05175 -2.88078 D41 -1.24785 0.00121 0.00000 0.04577 0.04596 -1.20189 D42 -1.22431 0.00123 0.00000 0.04417 0.04413 -1.18019 D43 -3.11654 0.00020 0.00000 0.00630 0.00675 -3.10978 D44 0.47930 0.00223 0.00000 0.12089 0.12011 0.59942 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.058137 0.001800 NO RMS Displacement 0.020746 0.001200 NO Predicted change in Energy=-1.928419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054846 -1.109361 0.272817 2 1 0 -1.420012 -1.485399 1.212095 3 6 0 -1.607782 0.060239 -0.228119 4 1 0 -2.550121 0.401811 0.160590 5 1 0 -1.441058 0.314041 -1.257664 6 6 0 0.180947 -1.549756 -0.179485 7 1 0 0.604102 -2.447656 0.234687 8 1 0 0.449975 -1.372421 -1.203831 9 6 0 0.889000 1.018662 0.103342 10 1 0 1.263730 1.392359 -0.833077 11 6 0 1.434336 -0.151818 0.611605 12 1 0 2.379563 -0.500287 0.234633 13 1 0 1.252790 -0.404504 1.639414 14 6 0 -0.346380 1.466395 0.545352 15 1 0 -0.767647 2.359539 0.119562 16 1 0 -0.621741 1.299419 1.569020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075637 0.000000 3 C 1.387314 2.120960 0.000000 4 H 2.128869 2.438108 1.075067 0.000000 5 H 2.125466 3.055837 1.073395 1.802545 0.000000 6 C 1.387698 2.122194 2.407072 3.373869 2.695757 7 H 2.131805 2.445056 3.375819 4.251362 3.746566 8 H 2.124659 3.057174 2.690519 3.743010 2.534375 9 C 2.887169 3.582066 2.694877 3.494472 2.788906 10 H 3.585721 4.434715 3.222747 4.063744 2.942604 11 C 2.688437 3.207231 3.163002 4.047940 3.461081 12 H 3.488208 4.045078 4.053054 5.012090 4.181773 13 H 2.773013 2.914586 3.447686 4.159231 4.020720 14 C 2.685278 3.210969 2.041242 2.477470 2.403561 15 H 3.484141 4.050032 2.472547 2.647941 2.556227 16 H 2.769467 2.918878 2.395319 2.551083 3.103610 6 7 8 9 10 6 C 0.000000 7 H 1.075557 0.000000 8 H 1.073829 1.802559 0.000000 9 C 2.679198 3.480486 2.760204 0.000000 10 H 3.202443 4.039919 2.905798 1.075617 0.000000 11 C 2.037409 2.470268 2.398883 1.387713 2.121484 12 H 2.471193 2.635244 2.559903 2.132187 2.442785 13 H 2.401842 2.562914 3.108926 2.125385 3.056476 14 C 3.146526 4.039768 3.428221 1.386362 2.120849 15 H 4.033837 5.000407 4.142644 2.131359 2.443246 16 H 3.437932 4.162176 3.997000 2.123529 3.055112 11 12 13 14 15 11 C 0.000000 12 H 1.075636 0.000000 13 H 1.073872 1.803386 0.000000 14 C 2.407063 3.375670 2.693433 0.000000 15 H 3.376056 4.254031 3.745938 1.075392 0.000000 16 H 2.692617 3.745311 2.534201 1.073127 1.801686 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 -1.412679 0.089288 -0.282746 2 1 0 -1.801209 0.118810 -1.285326 3 6 0 -1.065607 -1.142406 0.253080 4 1 0 -1.443638 -2.037975 -0.206069 5 1 0 -0.914820 -1.223826 1.312708 6 6 0 -0.903734 1.259196 0.263144 7 1 0 -1.167016 2.204283 -0.177670 8 1 0 -0.732557 1.303968 1.322296 9 6 0 1.413324 -0.085793 0.281873 10 1 0 1.807412 -0.106930 1.282473 11 6 0 1.061272 1.141350 -0.262120 12 1 0 1.438212 2.044054 0.185131 13 1 0 0.900507 1.211619 -1.321563 14 6 0 0.908316 -1.260832 -0.253150 15 1 0 1.168036 -2.201367 0.198967 16 1 0 0.739718 -1.317456 -1.311437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6041543 3.9919281 2.4621188 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 231.5135984882 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: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.000502 -0.003925 0.034311 Ang= -3.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619212310 A.U. after 12 cycles NFock= 12 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 -0.000142408 0.000224061 -0.000679000 2 1 0.000038444 -0.000166411 0.000011987 3 6 0.000933495 0.000498539 0.000505833 4 1 -0.000288379 0.000599321 0.000224881 5 1 -0.000102572 0.000139169 -0.000426510 6 6 0.002125165 0.000249830 0.000569680 7 1 0.000076526 -0.000042798 0.000228816 8 1 -0.000151488 -0.000652204 -0.000303743 9 6 0.000401372 0.000653936 0.000083117 10 1 -0.000052753 -0.000070404 -0.000147552 11 6 -0.001394349 -0.002261877 -0.000743925 12 1 0.000045555 0.000083946 -0.000056767 13 1 0.000473494 0.000046623 0.000192916 14 6 -0.002067317 0.000001995 0.000002847 15 1 0.000064036 0.000178482 -0.000254981 16 1 0.000041177 0.000517792 0.000792401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261877 RMS 0.000675965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344559 RMS 0.000386890 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 --- -0.06063 0.00891 0.01102 0.01278 0.01451 Eigenvalues --- 0.01621 0.01833 0.02097 0.02743 0.03020 Eigenvalues --- 0.03317 0.03624 0.04316 0.04598 0.05172 Eigenvalues --- 0.05791 0.06079 0.06271 0.06722 0.06798 Eigenvalues --- 0.07102 0.07726 0.10300 0.10812 0.13624 Eigenvalues --- 0.13901 0.14102 0.16413 0.32326 0.35980 Eigenvalues --- 0.37345 0.39004 0.39021 0.39684 0.39756 Eigenvalues --- 0.39870 0.40323 0.40402 0.40515 0.43743 Eigenvalues --- 0.48300 0.53783 Eigenvectors required to have negative eigenvalues: R11 R6 D4 R7 D1 1 -0.55086 0.44014 0.24676 0.19367 0.18915 D35 D32 R3 R14 R13 1 0.16786 0.15169 0.15069 -0.14466 0.14158 RFO step: Lambda0=7.135591351D-06 Lambda=-1.94133599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00806339 RMS(Int)= 0.00005769 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00003084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00006 0.00000 0.00048 0.00048 2.03314 R2 2.62164 0.00097 0.00000 0.00362 0.00361 2.62525 R3 2.62237 0.00093 0.00000 0.00080 0.00081 2.62318 R4 2.03158 0.00097 0.00000 0.00207 0.00206 2.03364 R5 2.02842 0.00043 0.00000 0.00158 0.00158 2.03000 R6 3.85739 -0.00044 0.00000 -0.03310 -0.03309 3.82429 R7 4.68174 -0.00064 0.00000 -0.03119 -0.03117 4.65057 R8 4.82085 0.00016 0.00000 -0.00006 -0.00007 4.82077 R9 2.03251 0.00015 0.00000 0.00071 0.00071 2.03322 R10 2.02924 0.00014 0.00000 0.00071 0.00071 2.02995 R11 3.85015 -0.00134 0.00000 -0.02454 -0.02456 3.82559 R12 2.03262 0.00009 0.00000 0.00032 0.00032 2.03294 R13 2.62240 0.00130 0.00000 0.00215 0.00216 2.62456 R14 2.61984 0.00112 0.00000 0.00565 0.00564 2.62549 R15 2.03266 0.00003 0.00000 0.00044 0.00044 2.03309 R16 2.02932 0.00009 0.00000 0.00045 0.00045 2.02977 R17 2.03220 0.00022 0.00000 0.00089 0.00089 2.03309 R18 2.02792 0.00059 0.00000 0.00238 0.00240 2.03031 A1 2.06546 -0.00024 0.00000 -0.00368 -0.00368 2.06177 A2 2.06689 -0.00030 0.00000 -0.00342 -0.00342 2.06347 A3 2.09995 0.00055 0.00000 0.00446 0.00443 2.10438 A4 2.07906 0.00036 0.00000 -0.00097 -0.00097 2.07810 A5 2.07575 -0.00019 0.00000 -0.00066 -0.00072 2.07503 A6 1.76975 0.00022 0.00000 0.00484 0.00482 1.77457 A7 1.99086 -0.00014 0.00000 -0.00439 -0.00439 1.98647 A8 1.67556 0.00019 0.00000 0.00757 0.00759 1.68315 A9 1.21197 0.00025 0.00000 0.00114 0.00110 1.21308 A10 2.08264 0.00029 0.00000 -0.00314 -0.00315 2.07949 A11 2.07329 -0.00021 0.00000 0.00012 0.00010 2.07340 A12 1.77577 -0.00054 0.00000 0.00072 0.00067 1.77644 A13 1.98956 -0.00014 0.00000 -0.00382 -0.00386 1.98569 A14 1.75305 0.00020 0.00000 0.00268 0.00270 1.75575 A15 1.67393 0.00047 0.00000 0.00940 0.00941 1.68335 A16 2.06575 -0.00021 0.00000 -0.00329 -0.00332 2.06244 A17 2.06668 -0.00002 0.00000 -0.00328 -0.00332 2.06336 A18 2.10111 0.00022 0.00000 0.00140 0.00134 2.10245 A19 1.76681 0.00048 0.00000 0.00934 0.00933 1.77614 A20 1.75406 -0.00042 0.00000 0.00250 0.00256 1.75662 A21 1.67717 0.00032 0.00000 0.00651 0.00647 1.68365 A22 2.08314 0.00009 0.00000 -0.00694 -0.00700 2.07614 A23 2.07440 -0.00025 0.00000 0.00007 -0.00001 2.07439 A24 1.99080 -0.00006 0.00000 -0.00305 -0.00310 1.98770 A25 1.77969 -0.00072 0.00000 0.00075 0.00072 1.78041 A26 1.75181 0.00031 0.00000 0.00497 0.00497 1.75678 A27 1.66665 0.00047 0.00000 0.01789 0.01791 1.68456 A28 2.21975 -0.00038 0.00000 0.00453 0.00453 2.22427 A29 1.51771 0.00010 0.00000 0.00371 0.00372 1.52143 A30 2.08410 0.00007 0.00000 -0.00615 -0.00619 2.07792 A31 2.07434 0.00001 0.00000 -0.00272 -0.00283 2.07151 A32 1.98931 -0.00009 0.00000 -0.00355 -0.00368 1.98563 D1 -0.30551 -0.00005 0.00000 -0.00828 -0.00827 -0.31378 D2 -2.87605 -0.00006 0.00000 0.00448 0.00448 -2.87157 D3 1.60082 -0.00036 0.00000 -0.00730 -0.00731 1.59351 D4 -3.10464 -0.00003 0.00000 0.00102 0.00104 -3.10361 D5 0.60800 -0.00004 0.00000 0.01379 0.01379 0.62179 D6 -1.19831 -0.00034 0.00000 0.00200 0.00199 -1.19632 D7 0.32054 -0.00018 0.00000 -0.00145 -0.00147 0.31908 D8 2.89032 -0.00034 0.00000 -0.01560 -0.01558 2.87474 D9 -1.58563 -0.00018 0.00000 -0.00389 -0.00389 -1.58953 D10 3.11940 -0.00019 0.00000 -0.01081 -0.01083 3.10857 D11 -0.59401 -0.00035 0.00000 -0.02495 -0.02494 -0.61895 D12 1.21322 -0.00019 0.00000 -0.01325 -0.01326 1.19996 D13 1.53033 0.00001 0.00000 0.00523 0.00525 1.53558 D14 -2.15589 0.00000 0.00000 -0.00584 -0.00580 -2.16169 D15 0.95578 -0.00021 0.00000 0.00136 0.00137 0.95714 D16 3.10787 -0.00027 0.00000 -0.00318 -0.00322 3.10465 D17 -1.15709 -0.00019 0.00000 -0.00143 -0.00141 -1.15850 D18 -1.15886 -0.00012 0.00000 -0.00141 -0.00141 -1.16026 D19 0.99323 -0.00018 0.00000 -0.00595 -0.00599 0.98724 D20 3.01146 -0.00010 0.00000 -0.00419 -0.00419 3.00727 D21 -2.14374 -0.00004 0.00000 -0.00726 -0.00729 -2.15103 D22 -0.97626 0.00042 0.00000 0.01384 0.01382 -0.96243 D23 -3.12357 0.00030 0.00000 0.01717 0.01715 -3.10643 D24 1.13672 0.00037 0.00000 0.01813 0.01813 1.15485 D25 -3.12583 0.00023 0.00000 0.01600 0.01599 -3.10984 D26 1.01004 0.00011 0.00000 0.01932 0.01932 1.02936 D27 -1.01286 0.00018 0.00000 0.02028 0.02030 -0.99255 D28 1.13678 0.00021 0.00000 0.01702 0.01701 1.15379 D29 -1.01053 0.00010 0.00000 0.02034 0.02033 -0.99020 D30 -3.03343 0.00016 0.00000 0.02131 0.02132 -3.01211 D31 -1.59647 0.00044 0.00000 0.00543 0.00541 -1.59106 D32 0.30518 0.00028 0.00000 0.01187 0.01183 0.31701 D33 2.88076 -0.00015 0.00000 -0.00808 -0.00807 2.87268 D34 1.20669 0.00039 0.00000 -0.01224 -0.01227 1.19443 D35 3.10834 0.00023 0.00000 -0.00581 -0.00585 3.10250 D36 -0.59926 -0.00020 0.00000 -0.02575 -0.02575 -0.62501 D37 1.60109 0.00005 0.00000 -0.00981 -0.00983 1.59127 D38 1.62280 0.00001 0.00000 -0.01036 -0.01038 1.61242 D39 -0.30679 0.00012 0.00000 -0.01379 -0.01377 -0.32056 D40 -2.88078 0.00017 0.00000 0.01105 0.01101 -2.86977 D41 -1.20189 0.00013 0.00000 0.00787 0.00786 -1.19404 D42 -1.18019 0.00010 0.00000 0.00732 0.00730 -1.17289 D43 -3.10978 0.00020 0.00000 0.00389 0.00392 -3.10586 D44 0.59942 0.00025 0.00000 0.02873 0.02869 0.62811 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.034418 0.001800 NO RMS Displacement 0.008052 0.001200 NO Predicted change in Energy=-9.458747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051697 -1.107391 0.267958 2 1 0 -1.419997 -1.481795 1.206954 3 6 0 -1.600700 0.067909 -0.229243 4 1 0 -2.545729 0.407967 0.157277 5 1 0 -1.437052 0.321706 -1.260156 6 6 0 0.186528 -1.551173 -0.175602 7 1 0 0.604005 -2.448121 0.247280 8 1 0 0.456138 -1.390634 -1.202952 9 6 0 0.884757 1.018999 0.108086 10 1 0 1.255093 1.392774 -0.830241 11 6 0 1.429471 -0.157514 0.606104 12 1 0 2.375384 -0.496980 0.222049 13 1 0 1.262283 -0.410650 1.636484 14 6 0 -0.356462 1.461966 0.547904 15 1 0 -0.771977 2.358654 0.122716 16 1 0 -0.625187 1.305546 1.576324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075889 0.000000 3 C 1.389224 2.120590 0.000000 4 H 2.130890 2.437272 1.076159 0.000000 5 H 2.127428 3.056066 1.074232 1.801589 0.000000 6 C 1.388125 2.120660 2.412155 3.378501 2.705540 7 H 2.130571 2.439538 3.379084 4.252783 3.756357 8 H 2.125411 3.055461 2.702969 3.754517 2.553340 9 C 2.880443 3.573986 2.682511 3.484827 2.783721 10 H 3.574653 4.423733 3.204999 4.048615 2.929105 11 C 2.678209 3.199094 3.151278 4.040226 3.453915 12 H 3.481321 4.042872 4.041288 5.004047 4.171552 13 H 2.777196 2.920012 3.450598 4.166430 4.026571 14 C 2.676438 3.198622 2.023730 2.460974 2.395193 15 H 3.480347 4.042840 2.461335 2.636774 2.550259 16 H 2.777769 2.921888 2.396548 2.551044 3.110094 6 7 8 9 10 6 C 0.000000 7 H 1.075933 0.000000 8 H 1.074202 1.800921 0.000000 9 C 2.678393 3.481253 2.776485 0.000000 10 H 3.199564 4.041960 2.919692 1.075785 0.000000 11 C 2.024415 2.461103 2.395964 1.388855 2.120587 12 H 2.461817 2.635408 2.552010 2.129119 2.435885 13 H 2.396184 2.552353 3.110087 2.126599 3.055671 14 C 3.145999 4.037531 3.444292 1.389347 2.121599 15 H 4.036642 5.001393 4.162070 2.130647 2.439275 16 H 3.448039 4.167408 4.020327 2.125503 3.055260 11 12 13 14 15 11 C 0.000000 12 H 1.075866 0.000000 13 H 1.074110 1.801964 0.000000 14 C 2.411568 3.377371 2.704077 0.000000 15 H 3.378038 4.250929 3.754830 1.075866 0.000000 16 H 2.702497 3.753210 2.551762 1.074396 1.800989 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 -1.411569 0.031494 -0.279097 2 1 0 -1.800789 0.040674 -1.282073 3 6 0 -1.007158 -1.185330 0.255446 4 1 0 -1.350482 -2.097111 -0.201613 5 1 0 -0.856672 -1.261814 1.316331 6 6 0 -0.951693 1.226186 0.257666 7 1 0 -1.255299 2.154599 -0.193447 8 1 0 -0.795895 1.290802 1.318545 9 6 0 1.413726 -0.030058 0.278461 10 1 0 1.803969 -0.037316 1.280944 11 6 0 1.005640 1.184505 -0.257468 12 1 0 1.350334 2.096569 0.197298 13 1 0 0.853151 1.257955 -1.318159 14 6 0 0.950707 -1.226437 -0.254998 15 1 0 1.255138 -2.153294 0.198593 16 1 0 0.798627 -1.293223 -1.316478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919625 4.0250538 2.4691071 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 231.6887189109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.000338 -0.000079 -0.020524 Ang= 2.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312548 A.U. after 11 cycles NFock= 11 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 -0.000780971 -0.000102668 0.000383594 2 1 0.000033092 -0.000083914 -0.000019669 3 6 0.000616761 0.000614792 0.000232662 4 1 0.000192344 -0.000072157 0.000044524 5 1 0.000061286 0.000009728 -0.000005907 6 6 0.000528347 -0.000180264 -0.000442252 7 1 -0.000028566 0.000114980 0.000264866 8 1 0.000165945 0.000077751 -0.000010046 9 6 -0.000431113 -0.000291864 -0.000487363 10 1 0.000032696 0.000096800 -0.000024808 11 6 0.000126484 0.000234775 -0.000101278 12 1 0.000010983 -0.000247797 0.000006501 13 1 -0.000046401 -0.000219464 0.000013956 14 6 -0.000075090 0.000195062 0.000495413 15 1 -0.000087971 -0.000029287 -0.000210567 16 1 -0.000317825 -0.000116473 -0.000139625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780971 RMS 0.000268134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541859 RMS 0.000125695 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06065 0.00863 0.00909 0.01281 0.01418 Eigenvalues --- 0.01622 0.01782 0.02251 0.02735 0.03047 Eigenvalues --- 0.03302 0.03616 0.04312 0.04637 0.05191 Eigenvalues --- 0.05785 0.06072 0.06279 0.06710 0.06789 Eigenvalues --- 0.07106 0.07718 0.10297 0.10733 0.13549 Eigenvalues --- 0.13835 0.14062 0.16388 0.32309 0.35973 Eigenvalues --- 0.37300 0.39004 0.39017 0.39684 0.39755 Eigenvalues --- 0.39868 0.40324 0.40401 0.40514 0.43739 Eigenvalues --- 0.48298 0.53737 Eigenvectors required to have negative eigenvalues: R11 R6 D4 R7 D1 1 -0.54655 0.44458 0.24667 0.19590 0.19048 D35 D32 R3 R14 R13 1 0.16764 0.15095 0.14913 -0.14482 0.14133 RFO step: Lambda0=6.509502564D-08 Lambda=-3.14750631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413711 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00000 0.00000 -0.00023 -0.00023 2.03291 R2 2.62525 0.00014 0.00000 0.00050 0.00050 2.62576 R3 2.62318 0.00054 0.00000 0.00323 0.00324 2.62641 R4 2.03364 0.00002 0.00000 -0.00016 -0.00016 2.03348 R5 2.03000 0.00002 0.00000 -0.00007 -0.00007 2.02993 R6 3.82429 -0.00029 0.00000 -0.01213 -0.01212 3.81217 R7 4.65057 -0.00015 0.00000 -0.00997 -0.00997 4.64060 R8 4.82077 -0.00023 0.00000 -0.01437 -0.01436 4.80641 R9 2.03322 0.00000 0.00000 0.00022 0.00022 2.03344 R10 2.02995 0.00006 0.00000 -0.00002 -0.00002 2.02993 R11 3.82559 -0.00031 0.00000 -0.01410 -0.01410 3.81149 R12 2.03294 0.00007 0.00000 0.00033 0.00033 2.03327 R13 2.62456 0.00024 0.00000 0.00097 0.00097 2.62553 R14 2.62549 0.00016 0.00000 -0.00004 -0.00004 2.62544 R15 2.03309 0.00009 0.00000 0.00041 0.00041 2.03350 R16 2.02977 0.00007 0.00000 0.00026 0.00026 2.03003 R17 2.03309 0.00009 0.00000 0.00051 0.00051 2.03360 R18 2.03031 0.00007 0.00000 -0.00002 -0.00003 2.03029 A1 2.06177 0.00015 0.00000 0.00215 0.00214 2.06392 A2 2.06347 0.00006 0.00000 -0.00012 -0.00012 2.06335 A3 2.10438 -0.00022 0.00000 -0.00427 -0.00429 2.10009 A4 2.07810 -0.00015 0.00000 -0.00302 -0.00303 2.07507 A5 2.07503 0.00000 0.00000 -0.00165 -0.00167 2.07336 A6 1.77457 0.00020 0.00000 0.00661 0.00662 1.78119 A7 1.98647 0.00005 0.00000 -0.00006 -0.00007 1.98640 A8 1.68315 -0.00009 0.00000 0.00107 0.00108 1.68423 A9 1.21308 -0.00003 0.00000 -0.00042 -0.00042 1.21266 A10 2.07949 -0.00008 0.00000 -0.00438 -0.00438 2.07511 A11 2.07340 0.00011 0.00000 0.00223 0.00223 2.07562 A12 1.77644 0.00002 0.00000 0.00571 0.00572 1.78216 A13 1.98569 0.00007 0.00000 0.00032 0.00032 1.98601 A14 1.75575 -0.00001 0.00000 0.00047 0.00047 1.75623 A15 1.68335 -0.00018 0.00000 -0.00302 -0.00303 1.68031 A16 2.06244 -0.00002 0.00000 -0.00050 -0.00049 2.06195 A17 2.06336 -0.00006 0.00000 -0.00064 -0.00063 2.06272 A18 2.10245 0.00011 0.00000 0.00165 0.00163 2.10408 A19 1.77614 -0.00001 0.00000 0.00082 0.00082 1.77696 A20 1.75662 -0.00017 0.00000 -0.00029 -0.00029 1.75633 A21 1.68365 -0.00006 0.00000 -0.00128 -0.00128 1.68236 A22 2.07614 0.00016 0.00000 0.00026 0.00026 2.07640 A23 2.07439 0.00003 0.00000 0.00210 0.00210 2.07648 A24 1.98770 -0.00006 0.00000 -0.00201 -0.00201 1.98569 A25 1.78041 -0.00018 0.00000 -0.00326 -0.00325 1.77715 A26 1.75678 -0.00002 0.00000 -0.00170 -0.00170 1.75507 A27 1.68456 -0.00003 0.00000 -0.00178 -0.00177 1.68278 A28 2.22427 -0.00017 0.00000 -0.00229 -0.00229 2.22199 A29 1.52143 0.00000 0.00000 -0.00200 -0.00200 1.51943 A30 2.07792 -0.00005 0.00000 -0.00049 -0.00049 2.07742 A31 2.07151 0.00016 0.00000 0.00487 0.00486 2.07637 A32 1.98563 0.00003 0.00000 -0.00051 -0.00052 1.98511 D1 -0.31378 -0.00017 0.00000 -0.00431 -0.00431 -0.31809 D2 -2.87157 0.00001 0.00000 0.00442 0.00441 -2.86716 D3 1.59351 -0.00002 0.00000 -0.00039 -0.00040 1.59311 D4 -3.10361 -0.00014 0.00000 0.00278 0.00278 -3.10082 D5 0.62179 0.00003 0.00000 0.01151 0.01150 0.63329 D6 -1.19632 0.00000 0.00000 0.00670 0.00669 -1.18963 D7 0.31908 -0.00015 0.00000 -0.00135 -0.00136 0.31772 D8 2.87474 0.00005 0.00000 -0.00461 -0.00461 2.87013 D9 -1.58953 -0.00012 0.00000 -0.00389 -0.00389 -1.59342 D10 3.10857 -0.00016 0.00000 -0.00800 -0.00801 3.10056 D11 -0.61895 0.00004 0.00000 -0.01126 -0.01126 -0.63021 D12 1.19996 -0.00012 0.00000 -0.01054 -0.01053 1.18943 D13 1.53558 0.00020 0.00000 0.00632 0.00632 1.54190 D14 -2.16169 0.00003 0.00000 -0.00244 -0.00244 -2.16413 D15 0.95714 0.00012 0.00000 0.00280 0.00279 0.95993 D16 3.10465 0.00000 0.00000 0.00045 0.00045 3.10510 D17 -1.15850 0.00001 0.00000 -0.00092 -0.00093 -1.15943 D18 -1.16026 0.00010 0.00000 0.00250 0.00249 -1.15778 D19 0.98724 -0.00003 0.00000 0.00015 0.00015 0.98739 D20 3.00727 -0.00002 0.00000 -0.00122 -0.00123 3.00604 D21 -2.15103 -0.00004 0.00000 -0.00072 -0.00072 -2.15175 D22 -0.96243 0.00001 0.00000 0.00387 0.00388 -0.95855 D23 -3.10643 -0.00010 0.00000 0.00341 0.00341 -3.10301 D24 1.15485 0.00003 0.00000 0.00590 0.00590 1.16075 D25 -3.10984 0.00010 0.00000 0.00639 0.00639 -3.10345 D26 1.02936 -0.00001 0.00000 0.00592 0.00592 1.03528 D27 -0.99255 0.00011 0.00000 0.00841 0.00841 -0.98414 D28 1.15379 0.00008 0.00000 0.00675 0.00675 1.16055 D29 -0.99020 -0.00003 0.00000 0.00629 0.00629 -0.98391 D30 -3.01211 0.00009 0.00000 0.00878 0.00877 -3.00333 D31 -1.59106 0.00004 0.00000 -0.00194 -0.00194 -1.59300 D32 0.31701 -0.00011 0.00000 -0.00165 -0.00165 0.31536 D33 2.87268 0.00011 0.00000 -0.00166 -0.00166 2.87102 D34 1.19443 0.00012 0.00000 -0.00048 -0.00048 1.19394 D35 3.10250 -0.00003 0.00000 -0.00019 -0.00019 3.10231 D36 -0.62501 0.00018 0.00000 -0.00020 -0.00020 -0.62522 D37 1.59127 0.00004 0.00000 0.00077 0.00077 1.59204 D38 1.61242 0.00000 0.00000 -0.00038 -0.00038 1.61203 D39 -0.32056 0.00020 0.00000 0.00522 0.00521 -0.31535 D40 -2.86977 -0.00006 0.00000 -0.00162 -0.00163 -2.87140 D41 -1.19404 -0.00005 0.00000 -0.00072 -0.00072 -1.19475 D42 -1.17289 -0.00008 0.00000 -0.00187 -0.00187 -1.17476 D43 -3.10586 0.00012 0.00000 0.00373 0.00372 -3.10214 D44 0.62811 -0.00014 0.00000 -0.00311 -0.00312 0.62499 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.012563 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-1.573987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054003 -1.108318 0.267609 2 1 0 -1.424767 -1.485503 1.204381 3 6 0 -1.595978 0.071573 -0.227169 4 1 0 -2.542067 0.410570 0.157443 5 1 0 -1.431309 0.324201 -1.258166 6 6 0 0.188617 -1.548537 -0.172561 7 1 0 0.603641 -2.445056 0.253928 8 1 0 0.462119 -1.390237 -1.199219 9 6 0 0.882148 1.017902 0.106979 10 1 0 1.251205 1.392966 -0.831540 11 6 0 1.428599 -0.159418 0.602612 12 1 0 2.373596 -0.498778 0.215617 13 1 0 1.265621 -0.415336 1.633121 14 6 0 -0.357744 1.462086 0.549237 15 1 0 -0.774374 2.357657 0.122103 16 1 0 -0.630445 1.305492 1.576568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.389491 2.122059 0.000000 4 H 2.129200 2.437115 1.076072 0.000000 5 H 2.126608 3.056012 1.074193 1.801441 0.000000 6 C 1.389838 2.122016 2.410917 3.376928 2.703673 7 H 2.129516 2.436912 3.376862 4.249634 3.754495 8 H 2.128307 3.057239 2.705094 3.756138 2.554964 9 C 2.880156 3.576757 2.673631 3.478023 2.774333 10 H 3.574709 4.426217 3.196529 4.041300 2.918930 11 C 2.678797 3.203487 3.144830 4.035994 3.446078 12 H 3.481764 4.047079 4.034709 4.999404 4.162527 13 H 2.779479 2.926989 3.447682 4.166322 4.022423 14 C 2.677885 3.202504 2.017314 2.455698 2.390403 15 H 3.480280 4.045271 2.454222 2.630045 2.543943 16 H 2.778355 2.925599 2.389200 2.543443 3.104840 6 7 8 9 10 6 C 0.000000 7 H 1.076050 0.000000 8 H 1.074193 1.801197 0.000000 9 C 2.673152 3.477247 2.771591 0.000000 10 H 3.196215 4.040792 2.916174 1.075962 0.000000 11 C 2.016953 2.454848 2.386545 1.389369 2.120887 12 H 2.454956 2.631009 2.539726 2.129916 2.436185 13 H 2.388425 2.541684 3.101323 2.128459 3.056914 14 C 3.143781 4.034505 3.444564 1.389325 2.121330 15 H 4.033923 4.998236 4.161913 2.130548 2.437834 16 H 3.446128 4.164008 4.020653 2.128459 3.057327 11 12 13 14 15 11 C 0.000000 12 H 1.076081 0.000000 13 H 1.074247 1.801080 0.000000 14 C 2.413120 3.378833 2.708290 0.000000 15 H 3.379297 4.251786 3.759555 1.076137 0.000000 16 H 2.708176 3.759234 2.561155 1.074382 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 -1.414904 0.010026 -0.276111 2 1 0 -1.810215 0.012958 -1.276609 3 6 0 -0.983478 -1.198370 0.257120 4 1 0 -1.316243 -2.115415 -0.197002 5 1 0 -0.829953 -1.270448 1.317840 6 6 0 -0.965268 1.212477 0.256417 7 1 0 -1.284008 2.134096 -0.198454 8 1 0 -0.807226 1.284415 1.316482 9 6 0 1.411669 -0.010433 0.276487 10 1 0 1.804049 -0.013219 1.278348 11 6 0 0.985233 1.199532 -0.256883 12 1 0 1.316676 2.115969 0.199448 13 1 0 0.830370 1.275072 -1.317221 14 6 0 0.967040 -1.213519 -0.257471 15 1 0 1.283925 -2.135691 0.197783 16 1 0 0.810873 -1.286009 -1.317968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924274 4.0382330 2.4732286 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 231.8147069916 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: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000189 -0.000899 -0.007304 Ang= 0.84 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) = -231.619313132 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.001053120 0.000624643 -0.000067222 2 1 -0.000009700 -0.000006172 0.000011034 3 6 -0.000793338 -0.000374426 -0.000162464 4 1 0.000002769 0.000178465 -0.000090065 5 1 0.000011436 0.000158377 -0.000008181 6 6 -0.000208156 -0.000697648 -0.000032619 7 1 0.000130167 -0.000030294 -0.000088721 8 1 -0.000233427 -0.000124720 -0.000097796 9 6 0.000190496 0.000196778 0.000195330 10 1 -0.000060360 0.000022051 0.000072233 11 6 -0.000152070 -0.000091365 0.000202067 12 1 -0.000058952 -0.000000357 -0.000020458 13 1 0.000006457 0.000276820 0.000063052 14 6 -0.000305922 -0.000063008 0.000094405 15 1 0.000150843 -0.000053773 -0.000035386 16 1 0.000276636 -0.000015369 -0.000035210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053120 RMS 0.000269738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542961 RMS 0.000143121 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06073 0.00358 0.00902 0.01284 0.01405 Eigenvalues --- 0.01624 0.01819 0.02537 0.02788 0.03052 Eigenvalues --- 0.03288 0.03619 0.04317 0.04841 0.05565 Eigenvalues --- 0.05783 0.06120 0.06325 0.06749 0.06786 Eigenvalues --- 0.07384 0.07777 0.10316 0.10733 0.13536 Eigenvalues --- 0.13850 0.14072 0.16910 0.32303 0.35976 Eigenvalues --- 0.37316 0.39006 0.39020 0.39685 0.39755 Eigenvalues --- 0.39869 0.40325 0.40407 0.40514 0.43770 Eigenvalues --- 0.48350 0.53714 Eigenvectors required to have negative eigenvalues: R11 R6 D4 R7 D1 1 -0.53448 0.45626 0.24296 0.20689 0.19285 D35 D32 R3 R14 R2 1 0.16827 0.15056 0.14749 -0.14501 -0.14159 RFO step: Lambda0=2.504608521D-07 Lambda=-2.00830605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238138 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00002 0.00000 0.00027 0.00027 2.03317 R2 2.62576 0.00022 0.00000 -0.00057 -0.00057 2.62519 R3 2.62641 -0.00018 0.00000 -0.00088 -0.00088 2.62554 R4 2.03348 -0.00001 0.00000 -0.00017 -0.00017 2.03331 R5 2.02993 0.00005 0.00000 0.00019 0.00019 2.03012 R6 3.81217 0.00011 0.00000 0.00289 0.00289 3.81506 R7 4.64060 -0.00004 0.00000 -0.00177 -0.00177 4.63882 R8 4.80641 0.00009 0.00000 -0.00087 -0.00087 4.80554 R9 2.03344 0.00004 0.00000 -0.00002 -0.00002 2.03342 R10 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 R11 3.81149 0.00030 0.00000 0.00194 0.00194 3.81343 R12 2.03327 -0.00008 0.00000 -0.00024 -0.00024 2.03304 R13 2.62553 0.00002 0.00000 0.00044 0.00044 2.62597 R14 2.62544 -0.00012 0.00000 0.00010 0.00009 2.62554 R15 2.03350 -0.00004 0.00000 -0.00014 -0.00014 2.03335 R16 2.03003 -0.00001 0.00000 0.00002 0.00002 2.03006 R17 2.03360 -0.00009 0.00000 -0.00022 -0.00022 2.03339 R18 2.03029 -0.00018 0.00000 -0.00025 -0.00025 2.03003 A1 2.06392 -0.00028 0.00000 -0.00191 -0.00192 2.06200 A2 2.06335 -0.00021 0.00000 -0.00115 -0.00115 2.06219 A3 2.10009 0.00054 0.00000 0.00425 0.00425 2.10434 A4 2.07507 0.00022 0.00000 0.00181 0.00180 2.07687 A5 2.07336 0.00002 0.00000 0.00218 0.00217 2.07553 A6 1.78119 -0.00027 0.00000 -0.00396 -0.00395 1.77724 A7 1.98640 -0.00010 0.00000 -0.00034 -0.00035 1.98605 A8 1.68423 0.00011 0.00000 0.00021 0.00021 1.68444 A9 1.21266 0.00001 0.00000 0.00196 0.00196 1.21462 A10 2.07511 0.00020 0.00000 0.00124 0.00124 2.07635 A11 2.07562 -0.00011 0.00000 -0.00098 -0.00098 2.07465 A12 1.78216 -0.00046 0.00000 -0.00411 -0.00410 1.77806 A13 1.98601 -0.00008 0.00000 -0.00021 -0.00021 1.98580 A14 1.75623 0.00009 0.00000 -0.00077 -0.00078 1.75545 A15 1.68031 0.00037 0.00000 0.00504 0.00504 1.68535 A16 2.06195 0.00014 0.00000 0.00064 0.00064 2.06259 A17 2.06272 0.00003 0.00000 -0.00021 -0.00021 2.06252 A18 2.10408 -0.00017 0.00000 -0.00103 -0.00103 2.10305 A19 1.77696 0.00024 0.00000 0.00257 0.00257 1.77953 A20 1.75633 -0.00017 0.00000 -0.00037 -0.00037 1.75596 A21 1.68236 0.00012 0.00000 0.00222 0.00222 1.68459 A22 2.07640 0.00000 0.00000 -0.00060 -0.00060 2.07580 A23 2.07648 -0.00019 0.00000 -0.00229 -0.00229 2.07419 A24 1.98569 0.00007 0.00000 0.00039 0.00039 1.98608 A25 1.77715 0.00009 0.00000 0.00118 0.00119 1.77834 A26 1.75507 0.00000 0.00000 0.00046 0.00046 1.75553 A27 1.68278 0.00007 0.00000 0.00043 0.00043 1.68321 A28 2.22199 0.00010 0.00000 0.00155 0.00155 2.22354 A29 1.51943 0.00000 0.00000 0.00054 0.00054 1.51997 A30 2.07742 0.00000 0.00000 -0.00099 -0.00099 2.07643 A31 2.07637 -0.00018 0.00000 -0.00138 -0.00138 2.07498 A32 1.98511 0.00009 0.00000 0.00124 0.00123 1.98634 D1 -0.31809 0.00009 0.00000 0.00340 0.00340 -0.31469 D2 -2.86716 -0.00012 0.00000 -0.00306 -0.00306 -2.87022 D3 1.59311 -0.00009 0.00000 -0.00163 -0.00163 1.59148 D4 -3.10082 -0.00003 0.00000 0.00000 0.00000 -3.10082 D5 0.63329 -0.00025 0.00000 -0.00646 -0.00646 0.62683 D6 -1.18963 -0.00022 0.00000 -0.00503 -0.00503 -1.19466 D7 0.31772 -0.00010 0.00000 -0.00252 -0.00252 0.31520 D8 2.87013 -0.00011 0.00000 -0.00250 -0.00250 2.86762 D9 -1.59342 0.00000 0.00000 0.00062 0.00062 -1.59280 D10 3.10056 0.00001 0.00000 0.00073 0.00073 3.10130 D11 -0.63021 0.00000 0.00000 0.00075 0.00075 -0.62946 D12 1.18943 0.00011 0.00000 0.00386 0.00387 1.19330 D13 1.54190 -0.00027 0.00000 -0.00566 -0.00566 1.53624 D14 -2.16413 -0.00003 0.00000 0.00127 0.00126 -2.16287 D15 0.95993 -0.00015 0.00000 0.00006 0.00006 0.95999 D16 3.10510 -0.00012 0.00000 -0.00042 -0.00042 3.10468 D17 -1.15943 -0.00001 0.00000 0.00108 0.00108 -1.15835 D18 -1.15778 -0.00013 0.00000 -0.00126 -0.00126 -1.15904 D19 0.98739 -0.00010 0.00000 -0.00174 -0.00174 0.98565 D20 3.00604 0.00001 0.00000 -0.00024 -0.00024 3.00580 D21 -2.15175 0.00007 0.00000 0.00047 0.00048 -2.15128 D22 -0.95855 0.00010 0.00000 0.00184 0.00184 -0.95671 D23 -3.10301 0.00008 0.00000 0.00170 0.00171 -3.10131 D24 1.16075 0.00000 0.00000 0.00079 0.00080 1.16155 D25 -3.10345 0.00002 0.00000 0.00227 0.00227 -3.10118 D26 1.03528 -0.00001 0.00000 0.00213 0.00213 1.03741 D27 -0.98414 -0.00008 0.00000 0.00122 0.00122 -0.98292 D28 1.16055 -0.00002 0.00000 0.00134 0.00134 1.16188 D29 -0.98391 -0.00005 0.00000 0.00121 0.00120 -0.98271 D30 -3.00333 -0.00012 0.00000 0.00029 0.00029 -3.00304 D31 -1.59300 0.00010 0.00000 0.00003 0.00003 -1.59297 D32 0.31536 0.00005 0.00000 0.00103 0.00103 0.31639 D33 2.87102 -0.00013 0.00000 -0.00341 -0.00341 2.86761 D34 1.19394 0.00009 0.00000 -0.00189 -0.00189 1.19205 D35 3.10231 0.00005 0.00000 -0.00089 -0.00089 3.10142 D36 -0.62522 -0.00014 0.00000 -0.00534 -0.00533 -0.63055 D37 1.59204 0.00000 0.00000 -0.00022 -0.00022 1.59182 D38 1.61203 0.00002 0.00000 0.00003 0.00003 1.61207 D39 -0.31535 -0.00006 0.00000 -0.00115 -0.00115 -0.31650 D40 -2.87140 0.00007 0.00000 0.00054 0.00054 -2.87086 D41 -1.19475 -0.00002 0.00000 0.00154 0.00154 -1.19321 D42 -1.17476 0.00001 0.00000 0.00179 0.00179 -1.17297 D43 -3.10214 -0.00007 0.00000 0.00061 0.00060 -3.10153 D44 0.62499 0.00006 0.00000 0.00229 0.00229 0.62728 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.012950 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-9.914257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051656 -1.106503 0.266819 2 1 0 -1.421581 -1.481457 1.204980 3 6 0 -1.597221 0.070847 -0.229225 4 1 0 -2.542022 0.411228 0.157080 5 1 0 -1.433359 0.325484 -1.259963 6 6 0 0.188909 -1.550911 -0.173478 7 1 0 0.603998 -2.446258 0.255370 8 1 0 0.460014 -1.397090 -1.201544 9 6 0 0.882487 1.019109 0.108244 10 1 0 1.251773 1.395730 -0.829418 11 6 0 1.427743 -0.159665 0.602394 12 1 0 2.372989 -0.498285 0.215569 13 1 0 1.265496 -0.413343 1.633586 14 6 0 -0.358326 1.461475 0.549894 15 1 0 -0.774132 2.357692 0.123603 16 1 0 -0.630255 1.303209 1.577033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389192 2.120717 0.000000 4 H 2.129963 2.436337 1.075983 0.000000 5 H 2.127756 3.056324 1.074296 1.801248 0.000000 6 C 1.389374 2.121001 2.413186 3.378940 2.707963 7 H 2.129851 2.436303 3.378759 4.251156 3.758938 8 H 2.127364 3.055957 2.707851 3.758735 2.560378 9 C 2.878243 3.572729 2.676198 3.478385 2.777814 10 H 3.573331 4.423099 3.198799 4.041695 2.922453 11 C 2.675170 3.198264 3.145653 4.035252 3.448137 12 H 3.478613 4.042811 4.035383 4.998796 4.164622 13 H 2.778079 2.923176 3.449587 4.166195 4.025209 14 C 2.674949 3.196951 2.018844 2.454760 2.392018 15 H 3.478244 4.040746 2.455936 2.629691 2.545329 16 H 2.775060 2.918730 2.390880 2.542981 3.106359 6 7 8 9 10 6 C 0.000000 7 H 1.076037 0.000000 8 H 1.074281 1.801134 0.000000 9 C 2.676830 3.479651 2.780656 0.000000 10 H 3.200411 4.044410 2.926637 1.075838 0.000000 11 C 2.017982 2.455094 2.392052 1.389603 2.121392 12 H 2.455521 2.631636 2.544707 2.129695 2.436476 13 H 2.391355 2.543581 3.107173 2.127271 3.056030 14 C 3.145982 4.035244 3.450886 1.389374 2.121143 15 H 4.036444 4.999454 4.168635 2.129889 2.436784 16 H 3.446928 4.162773 4.025021 2.127544 3.056403 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.074260 1.801257 0.000000 14 C 2.412654 3.378242 2.706682 0.000000 15 H 3.378548 4.250816 3.757495 1.076022 0.000000 16 H 2.706525 3.757451 2.558050 1.074248 1.801415 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 -1.411716 -0.002786 -0.276938 2 1 0 -1.803366 -0.004341 -1.279030 3 6 0 -0.974101 -1.208108 0.257428 4 1 0 -1.295579 -2.128136 -0.198575 5 1 0 -0.820283 -1.280746 1.318171 6 6 0 -0.978501 1.205073 0.255754 7 1 0 -1.304040 2.123010 -0.201708 8 1 0 -0.827576 1.279621 1.316764 9 6 0 1.412723 0.002151 0.276965 10 1 0 1.805247 0.002125 1.278639 11 6 0 0.973594 1.208156 -0.255684 12 1 0 1.296592 2.127322 0.201037 13 1 0 0.821614 1.281359 -1.316616 14 6 0 0.978026 -1.204493 -0.257273 15 1 0 1.304085 -2.123487 0.197655 16 1 0 0.823153 -1.276690 -1.317844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895917 4.0380524 2.4725185 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 231.7893444475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000011 0.000456 -0.004617 Ang= -0.53 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) = -231.619320410 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 -0.000323139 -0.000056012 0.000216956 2 1 0.000027142 0.000023058 0.000005690 3 6 -0.000064145 -0.000169155 -0.000123302 4 1 -0.000053008 -0.000068668 -0.000013402 5 1 0.000097351 -0.000008410 0.000042768 6 6 0.000109651 0.000031066 -0.000116574 7 1 -0.000029773 -0.000009214 -0.000013222 8 1 0.000064393 0.000134268 0.000018255 9 6 -0.000267754 -0.000082209 -0.000121716 10 1 0.000001447 0.000007478 -0.000014247 11 6 0.000131988 0.000117090 0.000037499 12 1 0.000030428 -0.000050860 0.000033457 13 1 -0.000072987 -0.000090204 -0.000010775 14 6 0.000368751 0.000240578 0.000039437 15 1 -0.000029538 -0.000000397 0.000022163 16 1 0.000009192 -0.000018408 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368751 RMS 0.000113160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179418 RMS 0.000051261 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 0.00754 0.01143 0.01292 0.01446 Eigenvalues --- 0.01619 0.01836 0.02386 0.02802 0.03053 Eigenvalues --- 0.03286 0.03620 0.04313 0.04831 0.05763 Eigenvalues --- 0.05841 0.06126 0.06404 0.06774 0.06808 Eigenvalues --- 0.07598 0.07932 0.10324 0.10760 0.13541 Eigenvalues --- 0.13875 0.14164 0.18013 0.32454 0.36013 Eigenvalues --- 0.37337 0.39008 0.39021 0.39693 0.39759 Eigenvalues --- 0.39870 0.40335 0.40409 0.40518 0.43778 Eigenvalues --- 0.48378 0.53731 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 0.54157 -0.44359 -0.24374 -0.19964 -0.18130 D35 D32 R3 R2 R13 1 -0.15873 -0.15386 -0.14509 0.14218 -0.14215 RFO step: Lambda0=3.202284081D-07 Lambda=-4.32519967D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144153 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00001 0.00000 -0.00010 -0.00010 2.03307 R2 2.62519 -0.00008 0.00000 0.00009 0.00009 2.62528 R3 2.62554 0.00015 0.00000 -0.00016 -0.00016 2.62537 R4 2.03331 -0.00003 0.00000 0.00000 0.00000 2.03331 R5 2.03012 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R6 3.81506 0.00011 0.00000 0.00344 0.00344 3.81850 R7 4.63882 0.00008 0.00000 0.00451 0.00451 4.64333 R8 4.80554 0.00004 0.00000 0.00402 0.00402 4.80955 R9 2.03342 -0.00001 0.00000 -0.00007 -0.00007 2.03335 R10 2.03010 0.00002 0.00000 -0.00006 -0.00006 2.03004 R11 3.81343 -0.00005 0.00000 0.00449 0.00449 3.81792 R12 2.03304 0.00002 0.00000 0.00003 0.00003 2.03307 R13 2.62597 0.00004 0.00000 -0.00051 -0.00051 2.62546 R14 2.62554 -0.00014 0.00000 -0.00026 -0.00026 2.62528 R15 2.03335 0.00003 0.00000 -0.00002 -0.00002 2.03333 R16 2.03006 0.00002 0.00000 -0.00003 -0.00003 2.03002 R17 2.03339 0.00000 0.00000 -0.00005 -0.00005 2.03334 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06200 0.00011 0.00000 0.00070 0.00070 2.06270 A2 2.06219 0.00006 0.00000 0.00065 0.00065 2.06284 A3 2.10434 -0.00018 0.00000 -0.00106 -0.00106 2.10327 A4 2.07687 -0.00003 0.00000 0.00008 0.00008 2.07695 A5 2.07553 -0.00001 0.00000 -0.00054 -0.00054 2.07499 A6 1.77724 0.00006 0.00000 0.00025 0.00025 1.77749 A7 1.98605 0.00004 0.00000 0.00056 0.00056 1.98661 A8 1.68444 -0.00006 0.00000 -0.00131 -0.00131 1.68313 A9 1.21462 0.00001 0.00000 -0.00066 -0.00066 1.21396 A10 2.07635 -0.00005 0.00000 0.00079 0.00079 2.07714 A11 2.07465 0.00004 0.00000 0.00012 0.00011 2.07476 A12 1.77806 0.00009 0.00000 -0.00021 -0.00021 1.77785 A13 1.98580 0.00003 0.00000 0.00052 0.00052 1.98631 A14 1.75545 -0.00002 0.00000 -0.00023 -0.00023 1.75523 A15 1.68535 -0.00010 0.00000 -0.00217 -0.00217 1.68317 A16 2.06259 -0.00004 0.00000 0.00005 0.00005 2.06264 A17 2.06252 -0.00003 0.00000 0.00032 0.00032 2.06284 A18 2.10305 0.00007 0.00000 0.00025 0.00025 2.10330 A19 1.77953 -0.00007 0.00000 -0.00191 -0.00191 1.77762 A20 1.75596 0.00001 0.00000 -0.00082 -0.00082 1.75515 A21 1.68459 -0.00004 0.00000 -0.00128 -0.00128 1.68330 A22 2.07580 0.00002 0.00000 0.00119 0.00119 2.07699 A23 2.07419 0.00006 0.00000 0.00063 0.00062 2.07481 A24 1.98608 -0.00002 0.00000 0.00045 0.00045 1.98653 A25 1.77834 -0.00003 0.00000 -0.00059 -0.00059 1.77775 A26 1.75553 0.00001 0.00000 -0.00028 -0.00028 1.75525 A27 1.68321 -0.00003 0.00000 -0.00046 -0.00046 1.68275 A28 2.22354 -0.00004 0.00000 -0.00113 -0.00113 2.22241 A29 1.51997 0.00001 0.00000 -0.00011 -0.00011 1.51986 A30 2.07643 0.00000 0.00000 0.00078 0.00078 2.07721 A31 2.07498 0.00003 0.00000 -0.00010 -0.00010 2.07488 A32 1.98634 -0.00001 0.00000 0.00006 0.00006 1.98640 D1 -0.31469 0.00001 0.00000 -0.00021 -0.00021 -0.31490 D2 -2.87022 0.00000 0.00000 -0.00058 -0.00058 -2.87081 D3 1.59148 0.00004 0.00000 0.00102 0.00102 1.59250 D4 -3.10082 0.00002 0.00000 -0.00125 -0.00125 -3.10207 D5 0.62683 0.00001 0.00000 -0.00162 -0.00162 0.62521 D6 -1.19466 0.00005 0.00000 -0.00001 -0.00001 -1.19467 D7 0.31520 0.00004 0.00000 0.00040 0.00040 0.31560 D8 2.86762 0.00008 0.00000 0.00317 0.00317 2.87080 D9 -1.59280 0.00002 0.00000 0.00049 0.00048 -1.59231 D10 3.10130 0.00003 0.00000 0.00145 0.00145 3.10274 D11 -0.62946 0.00007 0.00000 0.00422 0.00422 -0.62525 D12 1.19330 0.00002 0.00000 0.00153 0.00153 1.19482 D13 1.53624 0.00006 0.00000 0.00105 0.00105 1.53729 D14 -2.16287 0.00006 0.00000 0.00106 0.00106 -2.16181 D15 0.95999 0.00004 0.00000 -0.00065 -0.00065 0.95935 D16 3.10468 0.00004 0.00000 -0.00012 -0.00012 3.10456 D17 -1.15835 0.00002 0.00000 -0.00024 -0.00024 -1.15859 D18 -1.15904 0.00005 0.00000 0.00027 0.00027 -1.15876 D19 0.98565 0.00005 0.00000 0.00080 0.00080 0.98645 D20 3.00580 0.00003 0.00000 0.00068 0.00068 3.00648 D21 -2.15128 0.00002 0.00000 0.00035 0.00035 -2.15093 D22 -0.95671 -0.00006 0.00000 -0.00254 -0.00254 -0.95925 D23 -3.10131 -0.00005 0.00000 -0.00284 -0.00284 -3.10414 D24 1.16155 -0.00002 0.00000 -0.00279 -0.00279 1.15876 D25 -3.10118 -0.00002 0.00000 -0.00324 -0.00324 -3.10442 D26 1.03741 -0.00002 0.00000 -0.00354 -0.00354 1.03387 D27 -0.98292 0.00001 0.00000 -0.00349 -0.00349 -0.98641 D28 1.16188 -0.00003 0.00000 -0.00316 -0.00316 1.15872 D29 -0.98271 -0.00002 0.00000 -0.00346 -0.00346 -0.98617 D30 -3.00304 0.00001 0.00000 -0.00341 -0.00341 -3.00645 D31 -1.59297 0.00000 0.00000 0.00053 0.00053 -1.59244 D32 0.31639 -0.00003 0.00000 -0.00123 -0.00123 0.31517 D33 2.86761 0.00007 0.00000 0.00304 0.00304 2.87065 D34 1.19205 0.00003 0.00000 0.00256 0.00256 1.19461 D35 3.10142 0.00000 0.00000 0.00080 0.00080 3.10221 D36 -0.63055 0.00010 0.00000 0.00506 0.00506 -0.62549 D37 1.59182 0.00003 0.00000 0.00047 0.00047 1.59230 D38 1.61207 0.00001 0.00000 0.00052 0.00052 1.61258 D39 -0.31650 0.00003 0.00000 0.00088 0.00088 -0.31561 D40 -2.87086 -0.00002 0.00000 -0.00048 -0.00048 -2.87134 D41 -1.19321 0.00000 0.00000 -0.00150 -0.00150 -1.19471 D42 -1.17297 -0.00001 0.00000 -0.00145 -0.00146 -1.17443 D43 -3.10153 0.00001 0.00000 -0.00109 -0.00109 -3.10262 D44 0.62728 -0.00004 0.00000 -0.00245 -0.00245 0.62483 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006960 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-2.002482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052133 -1.107260 0.267583 2 1 0 -1.421626 -1.482811 1.205614 3 6 0 -1.597887 0.069991 -0.228613 4 1 0 -2.542910 0.410161 0.157339 5 1 0 -1.433168 0.324383 -1.259209 6 6 0 0.188069 -1.550863 -0.174276 7 1 0 0.604324 -2.446592 0.252547 8 1 0 0.459461 -1.393407 -1.201683 9 6 0 0.882744 1.018746 0.107559 10 1 0 1.252205 1.394281 -0.830491 11 6 0 1.428457 -0.158692 0.603629 12 1 0 2.373516 -0.498848 0.217733 13 1 0 1.263855 -0.412917 1.634295 14 6 0 -0.357367 1.462395 0.549466 15 1 0 -0.773653 2.358140 0.122716 16 1 0 -0.629030 1.304557 1.576734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389237 2.121148 0.000000 4 H 2.130056 2.437109 1.075984 0.000000 5 H 2.127412 3.056376 1.074233 1.801525 0.000000 6 C 1.389288 2.121284 2.412418 3.378436 2.705926 7 H 2.130231 2.437557 3.378526 4.251491 3.757004 8 H 2.127331 3.056397 2.705750 3.756864 2.556590 9 C 2.879107 3.574022 2.677066 3.479649 2.777345 10 H 3.573996 4.424110 3.199848 4.043166 2.922278 11 C 2.676945 3.199789 3.147012 4.036647 3.448540 12 H 3.479615 4.043167 4.036688 5.000119 4.165322 13 H 2.777376 2.922371 3.448651 4.165371 4.023669 14 C 2.676806 3.199597 2.020665 2.457144 2.392431 15 H 3.479589 4.042950 2.457320 2.631747 2.545751 16 H 2.776645 2.921534 2.392094 2.545106 3.106437 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074249 1.801380 0.000000 9 C 2.676732 3.479526 2.777006 0.000000 10 H 3.199512 4.042898 2.921888 1.075856 0.000000 11 C 2.020356 2.457018 2.392201 1.389334 2.121200 12 H 2.456947 2.631532 2.545307 2.130171 2.437221 13 H 2.392314 2.545593 3.106635 2.127399 3.056349 14 C 3.146590 4.036482 3.448092 1.389238 2.121236 15 H 4.036511 5.000113 4.165178 2.130225 2.437566 16 H 3.447769 4.164823 4.022862 2.127351 3.056440 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074242 1.801494 0.000000 14 C 2.412473 3.378497 2.705921 0.000000 15 H 3.378611 4.251597 3.757002 1.075996 0.000000 16 H 2.705787 3.756918 2.556568 1.074241 1.801422 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 -1.412516 0.002678 -0.277588 2 1 0 -1.804444 0.003349 -1.279515 3 6 0 -0.979575 -1.204372 0.256802 4 1 0 -1.304889 -2.123201 -0.198900 5 1 0 -0.825508 -1.276828 1.317457 6 6 0 -0.974600 1.208041 0.256688 7 1 0 -1.296538 2.128282 -0.198602 8 1 0 -0.820334 1.279757 1.317381 9 6 0 1.412556 -0.002722 0.277567 10 1 0 1.804448 -0.003407 1.279508 11 6 0 0.979432 1.204419 -0.256719 12 1 0 1.304789 2.123267 0.198933 13 1 0 0.825575 1.276851 -1.317416 14 6 0 0.974740 -1.208049 -0.256742 15 1 0 1.296680 -2.128322 0.198473 16 1 0 0.819995 -1.279711 -1.317361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904443 4.0335494 2.4714576 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 231.7548888885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000015 0.000037 0.001862 Ang= -0.21 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) = -231.619322437 A.U. after 10 cycles NFock= 10 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 -0.000027046 0.000026427 0.000012707 2 1 0.000013263 -0.000000405 0.000002137 3 6 0.000004854 -0.000039344 0.000007814 4 1 -0.000013147 0.000000905 -0.000016259 5 1 0.000013318 -0.000001681 0.000001987 6 6 0.000066028 0.000004944 -0.000018326 7 1 -0.000017471 0.000000298 0.000008895 8 1 -0.000009485 0.000011170 -0.000000444 9 6 -0.000019923 -0.000004885 -0.000017912 10 1 -0.000010774 0.000008265 0.000000516 11 6 -0.000063339 -0.000029998 -0.000019826 12 1 0.000010134 0.000012098 0.000013498 13 1 -0.000007410 -0.000000220 -0.000001490 14 6 0.000029325 0.000018540 0.000035641 15 1 0.000011165 -0.000006798 -0.000012994 16 1 0.000020507 0.000000685 0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066028 RMS 0.000020061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044137 RMS 0.000009779 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06208 0.00762 0.01089 0.01292 0.01424 Eigenvalues --- 0.01620 0.01954 0.02382 0.02798 0.03086 Eigenvalues --- 0.03300 0.03639 0.04340 0.04839 0.05756 Eigenvalues --- 0.05816 0.06119 0.06384 0.06759 0.06815 Eigenvalues --- 0.07606 0.07948 0.10334 0.10715 0.13552 Eigenvalues --- 0.13877 0.14172 0.17974 0.32430 0.36007 Eigenvalues --- 0.37338 0.39008 0.39020 0.39692 0.39758 Eigenvalues --- 0.39870 0.40334 0.40409 0.40518 0.43756 Eigenvalues --- 0.48377 0.53734 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 -0.52567 0.45791 0.24214 0.20494 0.18899 D35 D32 R3 R14 R2 1 0.16032 0.14620 0.14466 -0.14429 -0.14330 RFO step: Lambda0=3.185904516D-08 Lambda=-8.30649959D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015053 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62528 -0.00002 0.00000 0.00004 0.00004 2.62532 R3 2.62537 0.00001 0.00000 -0.00005 -0.00005 2.62532 R4 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R6 3.81850 0.00001 0.00000 -0.00029 -0.00029 3.81821 R7 4.64333 0.00000 0.00000 0.00001 0.00001 4.64334 R8 4.80955 0.00001 0.00000 0.00083 0.00083 4.81038 R9 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 3.81792 -0.00004 0.00000 0.00030 0.00030 3.81821 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R14 2.62528 -0.00004 0.00000 0.00005 0.00005 2.62532 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06270 0.00001 0.00000 0.00010 0.00010 2.06280 A2 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A3 2.10327 -0.00001 0.00000 -0.00009 -0.00009 2.10319 A4 2.07695 0.00001 0.00000 0.00013 0.00013 2.07709 A5 2.07499 0.00000 0.00000 -0.00020 -0.00020 2.07479 A6 1.77749 0.00000 0.00000 0.00010 0.00010 1.77759 A7 1.98661 0.00000 0.00000 -0.00007 -0.00007 1.98653 A8 1.68313 0.00000 0.00000 -0.00003 -0.00003 1.68311 A9 1.21396 0.00000 0.00000 -0.00026 -0.00026 1.21370 A10 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07708 A11 2.07476 0.00000 0.00000 0.00002 0.00002 2.07478 A12 1.77785 -0.00001 0.00000 -0.00018 -0.00018 1.77768 A13 1.98631 0.00001 0.00000 0.00017 0.00017 1.98649 A14 1.75523 0.00001 0.00000 0.00006 0.00006 1.75528 A15 1.68317 0.00000 0.00000 -0.00010 -0.00010 1.68308 A16 2.06264 0.00001 0.00000 0.00012 0.00012 2.06276 A17 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 A18 2.10330 -0.00001 0.00000 -0.00011 -0.00011 2.10318 A19 1.77762 0.00002 0.00000 0.00001 0.00001 1.77763 A20 1.75515 0.00000 0.00000 0.00009 0.00009 1.75524 A21 1.68330 0.00000 0.00000 -0.00016 -0.00016 1.68314 A22 2.07699 -0.00001 0.00000 0.00001 0.00001 2.07700 A23 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A24 1.98653 0.00000 0.00000 0.00002 0.00002 1.98655 A25 1.77775 -0.00001 0.00000 -0.00004 -0.00004 1.77770 A26 1.75525 0.00001 0.00000 0.00000 0.00000 1.75525 A27 1.68275 0.00000 0.00000 0.00029 0.00029 1.68304 A28 2.22241 -0.00001 0.00000 -0.00005 -0.00005 2.22235 A29 1.51986 0.00001 0.00000 -0.00007 -0.00007 1.51979 A30 2.07721 -0.00001 0.00000 -0.00010 -0.00010 2.07711 A31 2.07488 0.00000 0.00000 -0.00014 -0.00014 2.07474 A32 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 D1 -0.31490 0.00000 0.00000 -0.00047 -0.00047 -0.31537 D2 -2.87081 -0.00001 0.00000 -0.00019 -0.00019 -2.87100 D3 1.59250 -0.00001 0.00000 -0.00015 -0.00015 1.59235 D4 -3.10207 0.00000 0.00000 -0.00048 -0.00048 -3.10255 D5 0.62521 -0.00001 0.00000 -0.00020 -0.00020 0.62501 D6 -1.19467 0.00000 0.00000 -0.00016 -0.00016 -1.19482 D7 0.31560 0.00000 0.00000 -0.00007 -0.00007 0.31553 D8 2.87080 0.00000 0.00000 0.00022 0.00022 2.87102 D9 -1.59231 0.00000 0.00000 0.00000 0.00000 -1.59231 D10 3.10274 0.00000 0.00000 -0.00004 -0.00004 3.10270 D11 -0.62525 0.00000 0.00000 0.00025 0.00025 -0.62500 D12 1.19482 0.00000 0.00000 0.00003 0.00003 1.19485 D13 1.53729 0.00000 0.00000 0.00022 0.00022 1.53750 D14 -2.16181 0.00000 0.00000 -0.00009 -0.00009 -2.16191 D15 0.95935 0.00001 0.00000 0.00010 0.00010 0.95945 D16 3.10456 -0.00001 0.00000 -0.00002 -0.00002 3.10454 D17 -1.15859 0.00000 0.00000 0.00017 0.00017 -1.15843 D18 -1.15876 0.00001 0.00000 0.00029 0.00029 -1.15847 D19 0.98645 0.00000 0.00000 0.00017 0.00017 0.98662 D20 3.00648 0.00001 0.00000 0.00036 0.00036 3.00684 D21 -2.15093 0.00001 0.00000 0.00027 0.00027 -2.15066 D22 -0.95925 -0.00001 0.00000 -0.00016 -0.00016 -0.95942 D23 -3.10414 0.00000 0.00000 -0.00021 -0.00021 -3.10435 D24 1.15876 -0.00001 0.00000 -0.00021 -0.00021 1.15855 D25 -3.10442 0.00000 0.00000 -0.00005 -0.00005 -3.10447 D26 1.03387 0.00001 0.00000 -0.00010 -0.00010 1.03378 D27 -0.98641 0.00001 0.00000 -0.00010 -0.00010 -0.98651 D28 1.15872 -0.00001 0.00000 -0.00022 -0.00022 1.15851 D29 -0.98617 -0.00001 0.00000 -0.00026 -0.00026 -0.98643 D30 -3.00645 -0.00001 0.00000 -0.00027 -0.00027 -3.00672 D31 -1.59244 0.00001 0.00000 0.00010 0.00010 -1.59234 D32 0.31517 0.00002 0.00000 0.00022 0.00022 0.31539 D33 2.87065 0.00000 0.00000 0.00029 0.00029 2.87093 D34 1.19461 0.00002 0.00000 0.00013 0.00013 1.19474 D35 3.10221 0.00002 0.00000 0.00025 0.00025 3.10246 D36 -0.62549 0.00001 0.00000 0.00032 0.00032 -0.62517 D37 1.59230 0.00001 0.00000 -0.00003 -0.00003 1.59227 D38 1.61258 0.00000 0.00000 -0.00021 -0.00021 1.61237 D39 -0.31561 0.00001 0.00000 0.00004 0.00004 -0.31557 D40 -2.87134 0.00001 0.00000 0.00024 0.00024 -2.87111 D41 -1.19471 0.00000 0.00000 -0.00008 -0.00008 -1.19480 D42 -1.17443 0.00000 0.00000 -0.00027 -0.00027 -1.17470 D43 -3.10262 0.00001 0.00000 -0.00001 -0.00001 -3.10264 D44 0.62483 0.00000 0.00000 0.00018 0.00018 0.62502 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.560302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R8 R(4,16) 2.5451 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1921 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0007 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8882 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8428 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8242 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4364 -DE/DX = 0.0 ! ! A9 A(3,4,16) 69.5546 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0115 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.875 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8635 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8074 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.567 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4388 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1807 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1919 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.51 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8499 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5626 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4462 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0028 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8781 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8198 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8573 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5686 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4147 -DE/DX = 0.0 ! ! A28 A(4,14,9) 127.3344 -DE/DX = 0.0 ! ! A29 A(4,14,15) 87.0814 -DE/DX = 0.0 ! ! A30 A(9,14,15) 119.0155 -DE/DX = 0.0 ! ! A31 A(9,14,16) 118.8818 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8125 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0424 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.485 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2436 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7354 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.822 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4494 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0828 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2329 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7741 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8241 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4584 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) 88.08 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) -123.8626 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9665 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 177.8783 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -66.3825 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) -66.3923 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) 56.5195 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 172.2587 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) -123.2393 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9611 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8542 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.392 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8702 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2366 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.5171 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.3899 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.5032 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.257 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.24 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0577 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.476 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4461 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7438 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8379 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2319 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) 92.3941 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) -18.0833 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) -164.5159 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) -68.452 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) -67.2897 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -177.7672 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 35.8002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052133 -1.107260 0.267583 2 1 0 -1.421626 -1.482811 1.205614 3 6 0 -1.597887 0.069991 -0.228613 4 1 0 -2.542910 0.410161 0.157339 5 1 0 -1.433168 0.324383 -1.259209 6 6 0 0.188069 -1.550863 -0.174276 7 1 0 0.604324 -2.446592 0.252547 8 1 0 0.459461 -1.393407 -1.201683 9 6 0 0.882744 1.018746 0.107559 10 1 0 1.252205 1.394281 -0.830491 11 6 0 1.428457 -0.158692 0.603629 12 1 0 2.373516 -0.498848 0.217733 13 1 0 1.263855 -0.412917 1.634295 14 6 0 -0.357367 1.462395 0.549466 15 1 0 -0.773653 2.358140 0.122716 16 1 0 -0.629030 1.304557 1.576734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389237 2.121148 0.000000 4 H 2.130056 2.437109 1.075984 0.000000 5 H 2.127412 3.056376 1.074233 1.801525 0.000000 6 C 1.389288 2.121284 2.412418 3.378436 2.705926 7 H 2.130231 2.437557 3.378526 4.251491 3.757004 8 H 2.127331 3.056397 2.705750 3.756864 2.556590 9 C 2.879107 3.574022 2.677066 3.479649 2.777345 10 H 3.573996 4.424110 3.199848 4.043166 2.922278 11 C 2.676945 3.199789 3.147012 4.036647 3.448540 12 H 3.479615 4.043167 4.036688 5.000119 4.165322 13 H 2.777376 2.922371 3.448651 4.165371 4.023669 14 C 2.676806 3.199597 2.020665 2.457144 2.392431 15 H 3.479589 4.042950 2.457320 2.631747 2.545751 16 H 2.776645 2.921534 2.392094 2.545106 3.106437 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074249 1.801380 0.000000 9 C 2.676732 3.479526 2.777006 0.000000 10 H 3.199512 4.042898 2.921888 1.075856 0.000000 11 C 2.020356 2.457018 2.392201 1.389334 2.121200 12 H 2.456947 2.631532 2.545307 2.130171 2.437221 13 H 2.392314 2.545593 3.106635 2.127399 3.056349 14 C 3.146590 4.036482 3.448092 1.389238 2.121236 15 H 4.036511 5.000113 4.165178 2.130225 2.437566 16 H 3.447769 4.164823 4.022862 2.127351 3.056440 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074242 1.801494 0.000000 14 C 2.412473 3.378497 2.705921 0.000000 15 H 3.378611 4.251597 3.757002 1.075996 0.000000 16 H 2.705787 3.756918 2.556568 1.074241 1.801422 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 -1.412516 0.002678 -0.277588 2 1 0 -1.804444 0.003349 -1.279515 3 6 0 -0.979575 -1.204372 0.256802 4 1 0 -1.304889 -2.123201 -0.198900 5 1 0 -0.825508 -1.276828 1.317457 6 6 0 -0.974600 1.208041 0.256688 7 1 0 -1.296538 2.128282 -0.198602 8 1 0 -0.820334 1.279757 1.317381 9 6 0 1.412556 -0.002722 0.277567 10 1 0 1.804448 -0.003407 1.279508 11 6 0 0.979432 1.204419 -0.256719 12 1 0 1.304789 2.123267 0.198933 13 1 0 0.825575 1.276851 -1.317416 14 6 0 0.974740 -1.208049 -0.256742 15 1 0 1.296680 -2.128322 0.198473 16 1 0 0.819995 -1.279711 -1.317361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904443 4.0335494 2.4714576 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57359 0.88000 0.88838 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12134 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28951 1.29577 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48843 1.61269 1.62738 1.67678 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00052 2.28251 2.30796 Alpha virt. eigenvalues -- 2.75393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303691 0.407695 0.438550 -0.044506 -0.049705 0.438359 2 H 0.407695 0.468735 -0.042391 -0.002380 0.002274 -0.042374 3 C 0.438550 -0.042391 5.373082 0.387640 0.397082 -0.112825 4 H -0.044506 -0.002380 0.387640 0.471780 -0.024074 0.003386 5 H -0.049705 0.002274 0.397082 -0.024074 0.474335 0.000556 6 C 0.438359 -0.042374 -0.112825 0.003386 0.000556 5.373090 7 H -0.044468 -0.002379 0.003385 -0.000062 -0.000042 0.387634 8 H -0.049725 0.002274 0.000556 -0.000042 0.001853 0.397073 9 C -0.052652 0.000010 -0.055756 0.001084 -0.006384 -0.055816 10 H 0.000010 0.000004 0.000215 -0.000016 0.000397 0.000219 11 C -0.055788 0.000217 -0.018446 0.000187 0.000460 0.093463 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010562 13 H -0.006380 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055799 0.000218 0.093195 -0.010543 -0.020984 -0.018459 15 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000563 0.000187 16 H -0.006391 0.000398 -0.021007 -0.000563 0.000959 0.000462 7 8 9 10 11 12 1 C -0.044468 -0.049725 -0.052652 0.000010 -0.055788 0.001085 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000556 -0.055756 0.000215 -0.018446 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001853 -0.006384 0.000397 0.000460 -0.000011 6 C 0.387634 0.397073 -0.055816 0.000219 0.093463 -0.010562 7 H 0.471786 -0.024089 0.001084 -0.000016 -0.010563 -0.000292 8 H -0.024089 0.474425 -0.006384 0.000397 -0.021009 -0.000563 9 C 0.001084 -0.006384 5.303650 0.407689 0.438359 -0.044487 10 H -0.000016 0.000397 0.407689 0.468750 -0.042392 -0.002379 11 C -0.010563 -0.021009 0.438359 -0.042392 5.373086 0.387635 12 H -0.000292 -0.000563 -0.044487 -0.002379 0.387635 0.471782 13 H -0.000564 0.000959 -0.049712 0.002274 0.397067 -0.024076 14 C 0.000187 0.000461 0.438561 -0.042379 -0.112806 0.003385 15 H 0.000000 -0.000011 -0.044471 -0.002378 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049722 0.002274 0.000557 -0.000042 13 14 15 16 1 C -0.006380 -0.055799 0.001083 -0.006391 2 H 0.000397 0.000218 -0.000016 0.000398 3 C 0.000460 0.093195 -0.010538 -0.021007 4 H -0.000011 -0.010543 -0.000292 -0.000563 5 H -0.000005 -0.020984 -0.000563 0.000959 6 C -0.020999 -0.018459 0.000187 0.000462 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049712 0.438561 -0.044471 -0.049722 10 H 0.002274 -0.042379 -0.002378 0.002274 11 C 0.397067 -0.112806 0.003383 0.000557 12 H -0.024076 0.003385 -0.000062 -0.000042 13 H 0.474378 0.000556 -0.000042 0.001853 14 C 0.000556 5.373067 0.387640 0.397082 15 H -0.000042 0.387640 0.471755 -0.024087 16 H 0.001853 0.397082 -0.024087 0.474400 Mulliken charges: 1 1 C -0.225059 2 H 0.207335 3 C -0.433387 4 H 0.218412 5 H 0.223853 6 C -0.433395 7 H 0.218409 8 H 0.223829 9 C -0.225052 10 H 0.207329 11 C -0.433409 12 H 0.218416 13 H 0.223843 14 C -0.433382 15 H 0.218411 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008879 6 C 0.008843 9 C -0.017722 11 C 0.008851 14 C 0.008874 Electronic spatial extent (au): = 569.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6410 ZZ= -36.8768 XY= 0.0175 XZ= 2.0259 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3234 ZZ= 2.0876 XY= 0.0175 XZ= 2.0259 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0021 ZZZ= 0.0004 XYY= 0.0005 XXY= 0.0010 XXZ= 0.0004 XZZ= -0.0010 YZZ= -0.0003 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6686 YYYY= -308.2459 ZZZZ= -86.4908 XXXY= 0.1183 XXXZ= 13.2408 YYYX= 0.0308 YYYZ= -0.0190 ZZZX= 2.6540 ZZZY= -0.0067 XXYY= -111.4952 XXZZ= -73.4656 YYZZ= -68.8238 XXYZ= -0.0091 YYXZ= 4.0259 ZZXY= 0.0082 N-N= 2.317548888885D+02 E-N=-1.001850337815D+03 KE= 2.312264715780D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|MTN113|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-1.0521325791,-1.1072604046 ,0.2675827165|H,-1.4216259194,-1.4828110027,1.2056140921|C,-1.59788744 04,0.069991173,-0.2286130101|H,-2.5429095422,0.4101607546,0.157338628| H,-1.4331679977,0.3243825105,-1.2592090351|C,0.1880690312,-1.550863049 5,-0.1742759597|H,0.6043242269,-2.446591759,0.2525470916|H,0.459460930 9,-1.3934068441,-1.2016829378|C,0.8827441018,1.0187458887,0.1075589477 |H,1.2522047588,1.3942806058,-0.8304911771|C,1.4284570332,-0.158692168 8,0.6036292137|H,2.37351623,-0.4988475775,0.2177330499|H,1.2638549847, -0.4129165084,1.6342951382|C,-0.3573667541,1.4623953071,0.5494657833|H ,-0.77365286,2.3581401267,0.1227162151|H,-0.6290298046,1.3045568982,1. 5767336136||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2. 448e-009|RMSF=2.006e-005|Dipole=-0.0000882,-0.0000165,-0.0000176|Quadr upole=-0.1793488,-0.8556402,1.0349891,-2.9689189,-1.4618862,-1.6578614 |PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:10:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0521325791,-1.1072604046,0.2675827165 H,0,-1.4216259194,-1.4828110027,1.2056140921 C,0,-1.5978874404,0.069991173,-0.2286130101 H,0,-2.5429095422,0.4101607546,0.157338628 H,0,-1.4331679977,0.3243825105,-1.2592090351 C,0,0.1880690312,-1.5508630495,-0.1742759597 H,0,0.6043242269,-2.446591759,0.2525470916 H,0,0.4594609309,-1.3934068441,-1.2016829378 C,0,0.8827441018,1.0187458887,0.1075589477 H,0,1.2522047588,1.3942806058,-0.8304911771 C,0,1.4284570332,-0.1586921688,0.6036292137 H,0,2.37351623,-0.4988475775,0.2177330499 H,0,1.2638549847,-0.4129165084,1.6342951382 C,0,-0.3573667541,1.4623953071,0.5494657833 H,0,-0.77365286,2.3581401267,0.1227162151 H,0,-0.6290298046,1.3045568982,1.5767336136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.5451 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.0204 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1838 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1921 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5088 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0007 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8882 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8428 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8242 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 96.4364 calculate D2E/DX2 analytically ! ! A9 A(3,4,16) 69.5546 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0115 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.875 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8635 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8074 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.567 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4388 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1807 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1919 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.51 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8499 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5626 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4462 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0028 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8781 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8198 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8573 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5686 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4147 calculate D2E/DX2 analytically ! ! A28 A(4,14,9) 127.3344 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 87.0814 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 119.0155 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 118.8818 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.8125 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0424 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.485 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2436 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7354 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.822 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4494 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0828 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2329 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7741 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8241 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4584 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 88.08 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) -123.8626 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 54.9665 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 177.8783 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -66.3825 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) -66.3923 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) 56.5195 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 172.2587 calculate D2E/DX2 analytically ! ! D21 D(3,4,14,16) -123.2393 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9611 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8542 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.392 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8702 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2366 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.5171 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.3899 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.5032 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.257 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.24 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0577 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.476 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4461 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7438 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8379 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2319 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) 92.3941 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) -18.0833 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) -164.5159 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) -68.452 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) -67.2897 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) -177.7672 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 35.8002 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 -1.052133 -1.107260 0.267583 2 1 0 -1.421626 -1.482811 1.205614 3 6 0 -1.597887 0.069991 -0.228613 4 1 0 -2.542910 0.410161 0.157339 5 1 0 -1.433168 0.324383 -1.259209 6 6 0 0.188069 -1.550863 -0.174276 7 1 0 0.604324 -2.446592 0.252547 8 1 0 0.459461 -1.393407 -1.201683 9 6 0 0.882744 1.018746 0.107559 10 1 0 1.252205 1.394281 -0.830491 11 6 0 1.428457 -0.158692 0.603629 12 1 0 2.373516 -0.498848 0.217733 13 1 0 1.263855 -0.412917 1.634295 14 6 0 -0.357367 1.462395 0.549466 15 1 0 -0.773653 2.358140 0.122716 16 1 0 -0.629030 1.304557 1.576734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389237 2.121148 0.000000 4 H 2.130056 2.437109 1.075984 0.000000 5 H 2.127412 3.056376 1.074233 1.801525 0.000000 6 C 1.389288 2.121284 2.412418 3.378436 2.705926 7 H 2.130231 2.437557 3.378526 4.251491 3.757004 8 H 2.127331 3.056397 2.705750 3.756864 2.556590 9 C 2.879107 3.574022 2.677066 3.479649 2.777345 10 H 3.573996 4.424110 3.199848 4.043166 2.922278 11 C 2.676945 3.199789 3.147012 4.036647 3.448540 12 H 3.479615 4.043167 4.036688 5.000119 4.165322 13 H 2.777376 2.922371 3.448651 4.165371 4.023669 14 C 2.676806 3.199597 2.020665 2.457144 2.392431 15 H 3.479589 4.042950 2.457320 2.631747 2.545751 16 H 2.776645 2.921534 2.392094 2.545106 3.106437 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074249 1.801380 0.000000 9 C 2.676732 3.479526 2.777006 0.000000 10 H 3.199512 4.042898 2.921888 1.075856 0.000000 11 C 2.020356 2.457018 2.392201 1.389334 2.121200 12 H 2.456947 2.631532 2.545307 2.130171 2.437221 13 H 2.392314 2.545593 3.106635 2.127399 3.056349 14 C 3.146590 4.036482 3.448092 1.389238 2.121236 15 H 4.036511 5.000113 4.165178 2.130225 2.437566 16 H 3.447769 4.164823 4.022862 2.127351 3.056440 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074242 1.801494 0.000000 14 C 2.412473 3.378497 2.705921 0.000000 15 H 3.378611 4.251597 3.757002 1.075996 0.000000 16 H 2.705787 3.756918 2.556568 1.074241 1.801422 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 -1.412516 0.002678 -0.277588 2 1 0 -1.804444 0.003349 -1.279515 3 6 0 -0.979575 -1.204372 0.256802 4 1 0 -1.304889 -2.123201 -0.198900 5 1 0 -0.825508 -1.276828 1.317457 6 6 0 -0.974600 1.208041 0.256688 7 1 0 -1.296538 2.128282 -0.198602 8 1 0 -0.820334 1.279757 1.317381 9 6 0 1.412556 -0.002722 0.277567 10 1 0 1.804448 -0.003407 1.279508 11 6 0 0.979432 1.204419 -0.256719 12 1 0 1.304789 2.123267 0.198933 13 1 0 0.825575 1.276851 -1.317416 14 6 0 0.974740 -1.208049 -0.256742 15 1 0 1.296680 -2.128322 0.198473 16 1 0 0.819995 -1.279711 -1.317361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904443 4.0335494 2.4714576 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 231.7548888885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\chair_ts_HF_321.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) = -231.619322437 A.U. after 1 cycles NFock= 1 Conv=0.90D-09 -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= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.74D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.53D-10 8.38D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-10 3.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-12 5.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.11D-14 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34111 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57359 0.88000 0.88838 0.89373 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12134 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28951 1.29577 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48843 1.61269 1.62738 1.67678 Alpha virt. eigenvalues -- 1.77722 1.95836 2.00052 2.28251 2.30796 Alpha virt. eigenvalues -- 2.75393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303691 0.407695 0.438550 -0.044506 -0.049705 0.438359 2 H 0.407695 0.468735 -0.042391 -0.002380 0.002274 -0.042374 3 C 0.438550 -0.042391 5.373082 0.387640 0.397082 -0.112825 4 H -0.044506 -0.002380 0.387640 0.471780 -0.024074 0.003386 5 H -0.049705 0.002274 0.397082 -0.024074 0.474335 0.000556 6 C 0.438359 -0.042374 -0.112825 0.003386 0.000556 5.373090 7 H -0.044468 -0.002379 0.003385 -0.000062 -0.000042 0.387634 8 H -0.049725 0.002274 0.000556 -0.000042 0.001853 0.397073 9 C -0.052652 0.000010 -0.055756 0.001084 -0.006384 -0.055816 10 H 0.000010 0.000004 0.000215 -0.000016 0.000397 0.000219 11 C -0.055788 0.000217 -0.018446 0.000187 0.000460 0.093463 12 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010562 13 H -0.006380 0.000397 0.000460 -0.000011 -0.000005 -0.020999 14 C -0.055799 0.000218 0.093195 -0.010543 -0.020984 -0.018459 15 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000563 0.000187 16 H -0.006391 0.000398 -0.021007 -0.000563 0.000959 0.000462 7 8 9 10 11 12 1 C -0.044468 -0.049725 -0.052652 0.000010 -0.055788 0.001085 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000556 -0.055756 0.000215 -0.018446 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001853 -0.006384 0.000397 0.000460 -0.000011 6 C 0.387634 0.397073 -0.055816 0.000219 0.093463 -0.010562 7 H 0.471786 -0.024089 0.001084 -0.000016 -0.010563 -0.000292 8 H -0.024089 0.474425 -0.006384 0.000397 -0.021009 -0.000563 9 C 0.001084 -0.006384 5.303650 0.407689 0.438359 -0.044487 10 H -0.000016 0.000397 0.407689 0.468750 -0.042392 -0.002379 11 C -0.010563 -0.021009 0.438359 -0.042392 5.373086 0.387635 12 H -0.000292 -0.000563 -0.044487 -0.002379 0.387635 0.471782 13 H -0.000564 0.000959 -0.049712 0.002274 0.397067 -0.024076 14 C 0.000187 0.000461 0.438561 -0.042379 -0.112806 0.003385 15 H 0.000000 -0.000011 -0.044471 -0.002378 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049722 0.002274 0.000557 -0.000042 13 14 15 16 1 C -0.006380 -0.055799 0.001083 -0.006391 2 H 0.000397 0.000218 -0.000016 0.000398 3 C 0.000460 0.093195 -0.010538 -0.021007 4 H -0.000011 -0.010543 -0.000292 -0.000563 5 H -0.000005 -0.020984 -0.000563 0.000959 6 C -0.020999 -0.018459 0.000187 0.000462 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049712 0.438561 -0.044471 -0.049722 10 H 0.002274 -0.042379 -0.002378 0.002274 11 C 0.397067 -0.112806 0.003383 0.000557 12 H -0.024076 0.003385 -0.000062 -0.000042 13 H 0.474378 0.000556 -0.000042 0.001853 14 C 0.000556 5.373067 0.387640 0.397082 15 H -0.000042 0.387640 0.471755 -0.024087 16 H 0.001853 0.397082 -0.024087 0.474400 Mulliken charges: 1 1 C -0.225059 2 H 0.207335 3 C -0.433386 4 H 0.218412 5 H 0.223853 6 C -0.433395 7 H 0.218409 8 H 0.223829 9 C -0.225051 10 H 0.207329 11 C -0.433409 12 H 0.218416 13 H 0.223843 14 C -0.433382 15 H 0.218411 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008879 6 C 0.008843 9 C -0.017722 11 C 0.008851 14 C 0.008874 APT charges: 1 1 C -0.212427 2 H 0.027435 3 C 0.084203 4 H 0.018015 5 H -0.009683 6 C 0.084226 7 H 0.017975 8 H -0.009748 9 C -0.212419 10 H 0.027434 11 C 0.084243 12 H 0.017975 13 H -0.009721 14 C 0.084162 15 H 0.018043 16 H -0.009713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184992 3 C 0.092535 6 C 0.092453 9 C -0.184985 11 C 0.092497 14 C 0.092491 Electronic spatial extent (au): = 569.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6410 ZZ= -36.8768 XY= 0.0175 XZ= 2.0259 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3234 ZZ= 2.0876 XY= 0.0175 XZ= 2.0259 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0021 ZZZ= 0.0004 XYY= 0.0005 XXY= 0.0010 XXZ= 0.0004 XZZ= -0.0010 YZZ= -0.0003 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6686 YYYY= -308.2459 ZZZZ= -86.4908 XXXY= 0.1183 XXXZ= 13.2408 YYYX= 0.0308 YYYZ= -0.0190 ZZZX= 2.6540 ZZZY= -0.0067 XXYY= -111.4952 XXZZ= -73.4656 YYZZ= -68.8238 XXYZ= -0.0091 YYXZ= 4.0259 ZZXY= 0.0082 N-N= 2.317548888885D+02 E-N=-1.001850337653D+03 KE= 2.312264715238D+02 Exact polarizability: 64.163 0.018 70.945 5.802 -0.011 49.763 Approx polarizability: 63.869 0.015 69.196 7.397 -0.015 45.874 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 --- -817.9200 0.0003 0.0007 0.0007 1.1661 3.3604 Low frequencies --- 3.8351 209.5332 395.9556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0436728 2.5552456 0.4527932 Diagonal vibrational hyperpolarizability: -0.0027505 0.0481932 -0.0030004 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 -- -817.9200 209.5332 395.9556 Red. masses -- 9.8835 2.2190 6.7663 Frc consts -- 3.8957 0.0574 0.6250 IR Inten -- 5.8529 1.5742 0.0000 Raman Activ -- 0.0002 0.0000 16.9160 Depolar (P) -- 0.2606 0.7414 0.3836 Depolar (U) -- 0.4135 0.8515 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.06 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1979 421.9898 497.0072 Red. masses -- 4.3765 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3589 0.0000 Raman Activ -- 17.2232 0.0000 3.8826 Depolar (P) -- 0.7500 0.7092 0.5424 Depolar (U) -- 0.8571 0.8299 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0365 574.7671 876.1949 Red. masses -- 1.5775 2.6371 1.6031 Frc consts -- 0.2591 0.5133 0.7251 IR Inten -- 1.2917 0.0000 171.6666 Raman Activ -- 0.0000 36.2071 0.0017 Depolar (P) -- 0.7007 0.7495 0.7190 Depolar (U) -- 0.8240 0.8568 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.12 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6377 905.2875 909.6347 Red. masses -- 1.3914 1.1816 1.1447 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.0303 30.1705 0.0009 Raman Activ -- 9.7552 0.0000 0.7388 Depolar (P) -- 0.7223 0.4626 0.7500 Depolar (U) -- 0.8388 0.6325 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 16 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1195 1087.1653 1097.1465 Red. masses -- 1.2973 1.9473 1.2736 Frc consts -- 0.7939 1.3560 0.9033 IR Inten -- 3.4906 0.0001 38.4119 Raman Activ -- 0.0000 36.3926 0.0001 Depolar (P) -- 0.2549 0.1280 0.1620 Depolar (U) -- 0.4063 0.2270 0.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4201 1135.3194 1137.2679 Red. masses -- 1.0524 1.7023 1.0261 Frc consts -- 0.7604 1.2928 0.7820 IR Inten -- 0.0001 4.3085 2.7752 Raman Activ -- 3.5574 0.0000 0.0000 Depolar (P) -- 0.7500 0.6194 0.5601 Depolar (U) -- 0.8571 0.7650 0.7180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -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 -- 1164.9283 1221.9271 1247.3607 Red. masses -- 1.2571 1.1709 1.2330 Frc consts -- 1.0051 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9744 12.5979 7.7149 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1372 1367.8726 1391.4934 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2697 1.6091 2.1354 IR Inten -- 6.2096 2.9390 0.0000 Raman Activ -- 0.0001 0.0000 23.8734 Depolar (P) -- 0.7483 0.7489 0.2108 Depolar (U) -- 0.8560 0.8564 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9190 1414.3610 1575.2517 Red. masses -- 1.3655 1.9618 1.4006 Frc consts -- 1.6039 2.3122 2.0477 IR Inten -- 0.0001 1.1716 4.9068 Raman Activ -- 26.1097 0.0013 0.0000 Depolar (P) -- 0.7500 0.7458 0.2204 Depolar (U) -- 0.8571 0.8544 0.3611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9771 1677.7153 1679.4600 Red. masses -- 1.2441 1.4319 1.2232 Frc consts -- 1.8905 2.3747 2.0328 IR Inten -- 0.0000 0.2047 11.5053 Raman Activ -- 18.3072 0.0004 0.0006 Depolar (P) -- 0.7500 0.7271 0.7474 Depolar (U) -- 0.8571 0.8420 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 -0.07 0.15 -0.31 5 1 0.08 0.26 0.02 0.11 0.35 0.03 0.07 0.32 0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.09 -0.30 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.35 0.03 0.07 0.32 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.02 -0.10 0.33 -0.03 0.08 -0.34 0.05 31 32 33 A A A Frequencies -- 1680.7120 1731.9897 3299.1829 Red. masses -- 1.2185 2.5164 1.0605 Frc consts -- 2.0280 4.4475 6.8007 IR Inten -- 0.0004 0.0000 18.9272 Raman Activ -- 18.7613 3.3342 0.1832 Depolar (P) -- 0.7470 0.7500 0.7496 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.30 0.15 5 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.23 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 -0.01 0.03 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.18 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.12 0.34 0.18 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 14 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.10 -0.30 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 34 35 36 A A A Frequencies -- 3299.6862 3303.9758 3306.0521 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8397 6.8074 IR Inten -- 0.0697 0.0077 42.1580 Raman Activ -- 48.4929 148.5806 0.0222 Depolar (P) -- 0.7499 0.2704 0.3916 Depolar (U) -- 0.8571 0.4257 0.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.12 0.34 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.06 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.10 0.30 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.05 -0.01 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.10 -0.30 -0.16 0.10 0.30 0.16 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.30 -0.04 0.01 -0.23 0.05 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.12 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8350 3319.4263 3372.4756 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0344 7.4692 IR Inten -- 26.6033 0.0001 6.2412 Raman Activ -- 0.0001 320.5622 0.0089 Depolar (P) -- 0.7492 0.1409 0.6212 Depolar (U) -- 0.8566 0.2470 0.7663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0903 3378.4824 3382.9865 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4890 7.4994 IR Inten -- 0.0004 0.0047 43.2938 Raman Activ -- 123.8452 94.1987 0.0095 Depolar (P) -- 0.6459 0.7456 0.7484 Depolar (U) -- 0.7849 0.8543 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.01 0.00 0.03 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 0.02 0.04 4 1 0.08 0.23 0.11 0.11 0.32 0.15 -0.09 -0.27 -0.13 5 1 0.05 -0.02 0.28 0.06 -0.03 0.42 -0.06 0.03 -0.37 6 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.33 0.16 -0.08 0.23 -0.11 -0.09 0.26 -0.13 8 1 0.07 0.03 0.40 -0.05 -0.02 -0.31 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 12 1 -0.08 -0.23 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 13 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.36 14 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 15 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.27 -0.13 16 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15175 447.43253 730.23354 X 0.99990 0.00122 0.01383 Y -0.00122 1.00000 -0.00002 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11861 Rotational constants (GHZ): 4.59044 4.03355 2.47146 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.0 (Joules/Mol) 95.77127 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.69 603.13 607.15 715.08 (Kelvin) 759.73 826.96 1260.65 1261.28 1302.51 1308.76 1466.28 1564.19 1578.55 1593.33 1633.47 1636.27 1676.07 1758.08 1794.67 1823.13 1968.06 2002.05 2031.43 2034.95 2266.43 2310.64 2413.86 2416.37 2418.17 2491.94 4746.78 4747.51 4753.68 4756.67 4772.18 4775.91 4852.23 4860.31 4860.88 4867.36 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 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 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814961D-57 -57.088863 -131.451965 Total V=0 0.129385D+14 13.111882 30.191225 Vib (Bot) 0.217329D-69 -69.662882 -160.404713 Vib (Bot) 1 0.948076D+00 -0.023157 -0.053320 Vib (Bot) 2 0.451471D+00 -0.345370 -0.795244 Vib (Bot) 3 0.419127D+00 -0.377655 -0.869582 Vib (Bot) 4 0.415465D+00 -0.381465 -0.878356 Vib (Bot) 5 0.331563D+00 -0.479434 -1.103938 Vib (Bot) 6 0.303428D+00 -0.517944 -1.192610 Vib (Bot) 7 0.266508D+00 -0.574290 -1.322351 Vib (V=0) 0.345036D+01 0.537864 1.238477 Vib (V=0) 1 0.157184D+01 0.196409 0.452249 Vib (V=0) 2 0.117367D+01 0.069545 0.160132 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115009D+01 0.060730 0.139836 Vib (V=0) 5 0.109994D+01 0.041371 0.095260 Vib (V=0) 6 0.108487D+01 0.035376 0.081457 Vib (V=0) 7 0.106659D+01 0.027998 0.064468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128298D+06 5.108221 11.762114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027054 0.000026429 0.000012701 2 1 0.000013263 -0.000000406 0.000002140 3 6 0.000004854 -0.000039344 0.000007810 4 1 -0.000013144 0.000000904 -0.000016259 5 1 0.000013318 -0.000001683 0.000001990 6 6 0.000066030 0.000004946 -0.000018324 7 1 -0.000017470 0.000000295 0.000008896 8 1 -0.000009484 0.000011170 -0.000000445 9 6 -0.000019930 -0.000004882 -0.000017914 10 1 -0.000010773 0.000008264 0.000000519 11 6 -0.000063337 -0.000029996 -0.000019829 12 1 0.000010137 0.000012097 0.000013498 13 1 -0.000007410 -0.000000222 -0.000001489 14 6 0.000029329 0.000018546 0.000035645 15 1 0.000011166 -0.000006802 -0.000012993 16 1 0.000020507 0.000000685 0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066030 RMS 0.000020061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044139 RMS 0.000009779 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 --- -0.06289 0.00511 0.00925 0.01269 0.01349 Eigenvalues --- 0.01679 0.02005 0.02716 0.03121 0.03689 Eigenvalues --- 0.04115 0.04690 0.05370 0.05527 0.05879 Eigenvalues --- 0.06316 0.06463 0.06676 0.06689 0.07416 Eigenvalues --- 0.08329 0.09070 0.09695 0.11008 0.13842 Eigenvalues --- 0.14446 0.16389 0.17298 0.35027 0.35855 Eigenvalues --- 0.37219 0.38847 0.38931 0.39149 0.39195 Eigenvalues --- 0.39344 0.39606 0.39695 0.39818 0.46279 Eigenvalues --- 0.51456 0.54390 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D4 D1 1 -0.55718 0.42736 0.23244 0.17279 0.14859 R13 R3 R2 R14 D14 1 0.14423 0.14361 -0.14103 -0.13745 0.12548 Angle between quadratic step and forces= 69.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020933 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R3 2.62537 0.00001 0.00000 -0.00004 -0.00004 2.62534 R4 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81850 0.00001 0.00000 -0.00044 -0.00044 3.81806 R7 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R8 4.80955 0.00001 0.00000 0.00105 0.00105 4.81060 R9 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R11 3.81792 -0.00004 0.00000 0.00014 0.00014 3.81806 R12 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R13 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R14 2.62528 -0.00004 0.00000 0.00006 0.00006 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A2 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A3 2.10327 -0.00001 0.00000 -0.00013 -0.00013 2.10314 A4 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A5 2.07499 0.00000 0.00000 -0.00025 -0.00025 2.07474 A6 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A7 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A8 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A9 1.21396 0.00000 0.00000 -0.00032 -0.00032 1.21363 A10 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A11 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A12 1.77785 -0.00001 0.00000 -0.00023 -0.00023 1.77762 A13 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 A14 1.75523 0.00001 0.00000 0.00006 0.00006 1.75528 A15 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A16 2.06264 0.00001 0.00000 0.00019 0.00019 2.06283 A17 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A18 2.10330 -0.00001 0.00000 -0.00015 -0.00015 2.10314 A19 1.77762 0.00002 0.00000 0.00001 0.00001 1.77762 A20 1.75515 0.00000 0.00000 0.00014 0.00014 1.75528 A21 1.68330 0.00000 0.00000 -0.00014 -0.00014 1.68316 A22 2.07699 -0.00001 0.00000 0.00008 0.00008 2.07707 A23 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A24 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A25 1.77775 -0.00001 0.00000 -0.00012 -0.00012 1.77762 A26 1.75525 0.00001 0.00000 0.00003 0.00003 1.75528 A27 1.68275 0.00000 0.00000 0.00041 0.00041 1.68316 A28 2.22241 -0.00001 0.00000 -0.00013 -0.00013 2.22228 A29 1.51986 0.00001 0.00000 -0.00005 -0.00005 1.51981 A30 2.07721 -0.00001 0.00000 -0.00014 -0.00014 2.07707 A31 2.07488 0.00000 0.00000 -0.00013 -0.00013 2.07474 A32 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 D1 -0.31490 0.00000 0.00000 -0.00066 -0.00066 -0.31556 D2 -2.87081 -0.00001 0.00000 -0.00023 -0.00023 -2.87103 D3 1.59250 -0.00001 0.00000 -0.00026 -0.00026 1.59224 D4 -3.10207 0.00000 0.00000 -0.00062 -0.00062 -3.10268 D5 0.62521 -0.00001 0.00000 -0.00018 -0.00018 0.62503 D6 -1.19467 0.00000 0.00000 -0.00021 -0.00021 -1.19487 D7 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31556 D8 2.87080 0.00000 0.00000 0.00024 0.00024 2.87103 D9 -1.59231 0.00000 0.00000 0.00007 0.00007 -1.59224 D10 3.10274 0.00000 0.00000 -0.00006 -0.00006 3.10268 D11 -0.62525 0.00000 0.00000 0.00022 0.00022 -0.62503 D12 1.19482 0.00000 0.00000 0.00005 0.00005 1.19487 D13 1.53729 0.00000 0.00000 0.00029 0.00029 1.53758 D14 -2.16181 0.00000 0.00000 -0.00018 -0.00018 -2.16199 D15 0.95935 0.00001 0.00000 0.00015 0.00015 0.95950 D16 3.10456 -0.00001 0.00000 -0.00003 -0.00003 3.10453 D17 -1.15859 0.00000 0.00000 0.00020 0.00020 -1.15839 D18 -1.15876 0.00001 0.00000 0.00037 0.00037 -1.15839 D19 0.98645 0.00000 0.00000 0.00019 0.00019 0.98664 D20 3.00648 0.00001 0.00000 0.00042 0.00042 3.00690 D21 -2.15093 0.00001 0.00000 0.00028 0.00028 -2.15065 D22 -0.95925 -0.00001 0.00000 -0.00025 -0.00025 -0.95950 D23 -3.10414 0.00000 0.00000 -0.00039 -0.00039 -3.10453 D24 1.15876 -0.00001 0.00000 -0.00037 -0.00037 1.15839 D25 -3.10442 0.00000 0.00000 -0.00011 -0.00011 -3.10453 D26 1.03387 0.00001 0.00000 -0.00026 -0.00026 1.03362 D27 -0.98641 0.00001 0.00000 -0.00023 -0.00023 -0.98664 D28 1.15872 -0.00001 0.00000 -0.00033 -0.00033 1.15839 D29 -0.98617 -0.00001 0.00000 -0.00047 -0.00047 -0.98664 D30 -3.00645 -0.00001 0.00000 -0.00045 -0.00045 -3.00690 D31 -1.59244 0.00001 0.00000 0.00019 0.00019 -1.59224 D32 0.31517 0.00002 0.00000 0.00040 0.00040 0.31556 D33 2.87065 0.00000 0.00000 0.00039 0.00039 2.87103 D34 1.19461 0.00002 0.00000 0.00027 0.00027 1.19487 D35 3.10221 0.00002 0.00000 0.00047 0.00047 3.10268 D36 -0.62549 0.00001 0.00000 0.00046 0.00046 -0.62503 D37 1.59230 0.00001 0.00000 -0.00005 -0.00005 1.59224 D38 1.61258 0.00000 0.00000 -0.00028 -0.00028 1.61230 D39 -0.31561 0.00001 0.00000 0.00005 0.00005 -0.31556 D40 -2.87134 0.00001 0.00000 0.00031 0.00031 -2.87103 D41 -1.19471 0.00000 0.00000 -0.00016 -0.00016 -1.19487 D42 -1.17443 0.00000 0.00000 -0.00039 -0.00039 -1.17482 D43 -3.10262 0.00001 0.00000 -0.00006 -0.00006 -3.10268 D44 0.62483 0.00000 0.00000 0.00020 0.00020 0.62503 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-4.104934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R8 R(4,16) 2.5451 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1921 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5088 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0007 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8882 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8428 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8242 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4364 -DE/DX = 0.0 ! ! A9 A(3,4,16) 69.5546 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0115 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.875 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8635 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8074 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.567 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4388 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1807 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1919 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.51 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8499 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5626 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4462 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0028 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8781 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8198 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8573 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5686 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4147 -DE/DX = 0.0 ! ! A28 A(4,14,9) 127.3344 -DE/DX = 0.0 ! ! A29 A(4,14,15) 87.0814 -DE/DX = 0.0 ! ! A30 A(9,14,15) 119.0155 -DE/DX = 0.0 ! ! A31 A(9,14,16) 118.8818 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8125 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0424 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.485 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2436 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7354 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.822 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4494 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0828 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2329 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7741 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8241 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4584 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) 88.08 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) -123.8626 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9665 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 177.8783 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -66.3825 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) -66.3923 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) 56.5195 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 172.2587 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) -123.2393 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9611 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8542 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.392 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8702 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2366 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.5171 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.3899 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.5032 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.257 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.24 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0577 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.476 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4461 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7438 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8379 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2319 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) 92.3941 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) -18.0833 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) -164.5159 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) -68.452 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) -67.2897 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -177.7672 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 35.8002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|MTN113|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.0521325791,-1.1072604046,0.2675827165|H,-1 .4216259194,-1.4828110027,1.2056140921|C,-1.5978874404,0.069991173,-0. 2286130101|H,-2.5429095422,0.4101607546,0.157338628|H,-1.4331679977,0. 3243825105,-1.2592090351|C,0.1880690312,-1.5508630495,-0.1742759597|H, 0.6043242269,-2.446591759,0.2525470916|H,0.4594609309,-1.3934068441,-1 .2016829378|C,0.8827441018,1.0187458887,0.1075589477|H,1.2522047588,1. 3942806058,-0.8304911771|C,1.4284570332,-0.1586921688,0.6036292137|H,2 .37351623,-0.4988475775,0.2177330499|H,1.2638549847,-0.4129165084,1.63 42951382|C,-0.3573667541,1.4623953071,0.5494657833|H,-0.77365286,2.358 1401267,0.1227162151|H,-0.6290298046,1.3045568982,1.5767336136||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.960e-010|RMSF=2.00 6e-005|ZeroPoint=0.1526212|Thermal=0.1579808|Dipole=-0.0000882,-0.0000 163,-0.0000176|DipoleDeriv=-0.2653446,-0.3206509,-0.0510232,-0.3287527 ,-0.340255,-0.0580956,-0.2939425,-0.3256456,-0.0316814,0.0667828,0.040 4531,0.0448266,0.0430976,0.0805191,0.046129,0.1235777,0.1329256,-0.064 9968,0.1847441,0.0812614,-0.0857829,0.0652994,-0.0355663,0.014148,0.15 47712,-0.0037137,0.1034322,-0.0973759,0.0947088,0.0180401,0.035484,0.1 149738,-0.0089332,0.0321398,0.0164159,0.0364459,0.0137645,-0.0081835,0 .0459381,0.0162428,0.047327,0.0226113,-0.0305874,0.0199408,-0.0901393, -0.0476067,0.0384705,0.0162077,0.0608733,0.1989632,-0.0848988,-0.02542 9,0.1524228,0.1013207,0.1004081,0.0530763,-0.0101395,0.1135295,-0.0813 479,0.0244167,0.0119683,0.0388042,0.0348651,0.0446623,0.0209826,0.0219 47,-0.0058555,0.015356,0.0445847,0.0274337,-0.0310663,-0.0892613,-0.26 56335,-0.3206502,-0.0510576,-0.32884,-0.3399624,-0.0580416,-0.29395,-0 .3257204,-0.0316618,0.0668323,0.0404669,0.0448215,0.0431072,0.0804774, 0.0461217,0.1235953,0.1329436,-0.0650079,0.1848882,0.0811605,-0.085739 2,0.0654522,-0.0356651,0.0142101,0.1549591,-0.0037169,0.1035052,-0.097 465,0.0946625,0.0180226,0.0354186,0.1149336,-0.0089604,0.0320983,0.016 3892,0.0364566,0.013762,-0.0081889,0.0459243,0.0162539,0.0472888,0.022 5866,-0.0306496,0.0199258,-0.0902126,-0.047529,0.0382924,0.0161034,0.0 609936,0.1987959,-0.0849858,-0.0254506,0.1522789,0.1012184,0.1004419,0 .0531407,-0.0101074,0.1135605,-0.0812074,0.0244365,0.0120284,0.0388061 ,0.0348946,0.0446684,0.0209979,0.0220186,-0.0058643,0.0153693,0.044670 9,0.0274375,-0.0309901,-0.0891777|Polar=68.5522456,-2.7087421,67.85514 48,-2.0531507,-3.0144374,48.4626281|PolarDeriv=-3.6439319,-4.6884896,- 5.0769807,2.7243717,-1.5565285,1.8451189,-4.3947084,-5.3968162,-4.9181 02,-1.5847302,2.4635025,1.6540002,0.944046,-1.0172269,0.7661856,0.7092 347,0.4787981,-2.8819619,-2.008025,-0.8699208,-0.3518362,1.7732991,0.7 022209,-0.7960063,-0.3795098,-0.7745821,-2.0328556,0.6490542,1.825278, -0.7660417,1.5918619,1.5597674,1.7630008,-2.8223005,-2.9646529,5.54593 2,-0.8813577,0.8489121,1.1516941,-4.4012164,-0.0219105,-2.7284767,1.78 75024,5.6251341,2.4462318,-1.4601054,-4.2924733,-2.0126349,-3.9263763, 1.6981532,0.3985739,-2.2397325,-1.6530721,1.2344136,-9.0729251,2.01101 94,-0.5934697,1.2457183,0.0767513,-0.0851278,1.8489819,-2.4536912,0.89 48546,0.1750029,0.5739457,0.6844706,1.9388783,-0.6637971,0.1000619,-1. 8037653,0.9942413,0.4166832,-1.0610106,0.3420601,0.2522038,-1.1543595, 0.2180588,0.1742838,0.5434734,-0.8426051,0.7219051,0.6967886,-1.267067 5,0.6621056,-0.8410237,0.2237283,-0.5277024,-1.5340929,1.3724825,-6.83 98899,1.5004322,5.2921011,2.943739,-4.1600306,-1.3332729,-1.9775898,1. 0889944,1.7684056,-0.8002344,0.0273345,-4.6170647,-2.5951208,0.1467433 ,2.2333005,-3.5768725,-1.6763213,-2.0785183,1.2909015,1.4242837,-2.712 5245,2.1348006,0.6243442,0.0316432,0.7069976,-0.9107834,2.4616328,-8.2 975921,-0.0575761,1.5430927,-0.0887861,0.2425468,-0.8988616,2.0118668, 1.2010146,-1.809934,0.6245641,0.973857,-0.9218851,0.5457813,-1.3717592 ,0.7018886,0.7333778,0.2287665,0.4333886,-1.0291601,0.2377244,-1.06334 3,0.112892,-0.654424,0.3051379,-0.8345437,1.6571489,-1.508442,-6.62950 98,3.6655195,4.6970617,5.0914426,-2.7206779,1.5585889,-1.8432429,4.386 2154,5.3906694,4.8958914,1.5837395,-2.466855,-1.6556449,-0.9419229,1.0 180926,-0.7665125,-0.7062203,-0.4816503,2.8825314,2.0076068,0.8692302, 0.3523754,-1.7732277,-0.7018443,0.7957719,0.3783777,0.7746583,2.032813 7,-0.6493384,-1.8253612,0.7659724,-1.5924645,-1.5599063,-1.7625952,2.8 225716,2.9645098,-5.5462071,0.8845469,-0.8396671,-1.1426021,4.4016976, 0.026445,2.7290086,-1.7706137,-5.6071023,-2.4128841,1.4651907,4.299098 9,2.0147786,3.9266882,-1.6942017,-0.3953902,2.2390425,1.6561274,-1.236 6139,9.0739852,-2.0117417,0.5921158,-1.2456978,-0.0772208,0.0851284,-1 .850067,2.4528073,-0.8962959,-0.1751993,-0.5745953,-0.684379,-1.939330 1,0.6626622,-0.1014714,1.8039767,-0.9943136,-0.4164235,1.0606736,-0.34 31988,-0.2547414,1.1546746,-0.2190293,-0.1740638,-0.5443207,0.8410589, -0.723764,-0.6971303,1.2665046,-0.6617497,0.8405021,-0.2248436,0.52620 76,1.5348576,-1.3719326,6.8407672,-1.5269781,-5.3093902,-2.9661959,4.1 54037,1.3269816,1.9757338,-1.0975682,-1.7800117,0.7924841,-0.0322865,4 .6148996,2.5953793,-0.1501649,-2.2382122,3.5753547,1.673626,2.0809064, -1.2882773,-1.4233777,2.7134981,-2.1336503,-0.6234314,-0.0313753,-0.70 70681,0.9122933,-2.460862,8.2977735,0.0580274,-1.5423891,0.0885539,-0. 2412541,0.9000276,-2.0105743,-1.200957,1.8094376,-0.6245351,-0.9732986 ,0.9229352,-0.5446763,1.3722579,-0.7013967,-0.7338453,-0.2270339,-0.43 20846,1.0289341,-0.2364959,1.0628271,-0.1137956,0.6556941,-0.3038203,0 .8344109,-1.6580829,1.5060126,6.6276254|HyperPolar=-0.0068733,0.000144 7,-0.0054425,0.0125884,0.0002407,-0.0008839,0.0008323,-0.0022572,-0.00 69516,-0.0057306|PG=C01 [X(C6H10)]|NImag=1||0.57769850,-0.16361021,0.5 3397707,-0.17536769,-0.19741103,0.59590074,-0.09586608,-0.02445606,0.0 9162204,0.09738082,-0.02422707,-0.09442546,0.09371406,0.02271467,0.094 75463,0.09817847,0.10094612,-0.28573663,-0.10800983,-0.11140253,0.2996 4779,-0.17169286,0.14532881,-0.03259642,0.00813582,-0.00941951,0.00674 957,0.55390146,0.05023856,-0.22412427,0.11196274,0.00685002,-0.0071896 2,0.00264291,-0.28391974,0.37711639,-0.03327162,0.12160459,-0.16254064 ,-0.01594252,0.03163289,-0.00967842,-0.12363016,-0.18853637,0.63960047 ,-0.00320903,-0.00424073,0.00694177,-0.00095959,-0.00172217,-0.0021620 2,-0.29146510,0.10244683,0.10293467,0.30896176,0.03776720,-0.00923315, -0.01503504,-0.00301510,-0.00128305,-0.00206466,0.08641357,-0.07688080 ,-0.02408165,-0.10081610,0.08855630,-0.01024144,-0.00002580,0.00688903 ,-0.00171150,-0.00220104,-0.00036867,0.10403537,-0.02213269,-0.1034814 9,-0.11044587,0.03049584,0.10221953,0.01081949,-0.00511218,-0.01182884 ,0.00186129,0.00393017,0.00100907,-0.06415964,0.01063551,0.05385335,-0 .00181095,-0.00792978,0.03099072,0.06616069,-0.00108908,-0.01447840,0. 03737777,0.00604718,-0.00131113,0.00451385,0.00214291,-0.05880296,0.06 939812,0.00107379,0.00323366,-0.01099168,0.00559174,0.07738734,0.00844 643,-0.00356325,-0.00801963,0.00028456,0.00222770,0.00184754,0.0555748 0,0.08527296,-0.34410608,0.00041292,0.00305024,-0.00850426,-0.05651815 ,-0.08185087,0.36392707,-0.25013612,0.04740106,0.11022481,-0.00796984, 0.00588191,0.00185422,0.00269611,0.12233815,0.01089395,-0.00170370,-0. 00151015,-0.00392613,-0.00766134,-0.01046754,-0.00526814,0.44486035,0. 14267712,-0.15454157,-0.01704122,-0.01008461,0.00755009,0.00611524,0.0 4622506,0.01909282,-0.00892940,0.00278114,-0.00504152,0.00256213,-0.00 342875,-0.00301455,-0.00284544,-0.29604597,0.48909507,0.11703317,-0.01 997389,-0.15351289,0.03338772,-0.01312883,-0.00830675,-0.01177001,0.01 396864,0.01591499,-0.00000763,0.00530626,0.00053212,-0.00213322,-0.001 71103,-0.00000040,-0.17338909,-0.14667899,0.63650183,-0.01187014,0.036 69470,-0.01736769,-0.00069577,-0.00299152,-0.00176658,-0.00540520,-0.0 0157067,0.00513412,-0.00055922,0.00141488,-0.00028826,0.00034814,-0.00 013074,0.00048862,-0.09470833,0.10069450,-0.03656829,0.10711282,-0.005 30768,-0.00015435,0.00547951,-0.00168659,-0.00154539,-0.00237076,0.002 50383,-0.00171311,0.00065644,0.00013087,-0.00039162,0.00072476,0.00013 373,0.00001587,0.00053276,0.11681462,-0.26505292,0.10885608,-0.1150946 1,0.28088097,0.00047435,-0.00876309,0.00647908,-0.00198667,-0.00197813 ,-0.00036488,0.00265002,-0.00365277,0.00089086,0.00069528,-0.00012785, 0.00095643,0.00051938,-0.00033829,0.00070475,-0.03519942,0.10959016,-0 .11201250,0.04456719,-0.11616713,0.11171056,-0.01477835,-0.00256629,0. 03822204,-0.00245327,0.00575694,0.00407822,-0.00159811,-0.00974228,-0. 00125641,0.00001589,-0.00019391,-0.00040441,0.00082710,0.00151898,-0.0 0083736,-0.06513284,0.00263175,0.07308577,0.00418694,0.00118832,-0.013 53627,0.08157826,-0.00732445,0.00995261,-0.00894044,0.00354211,0.00285 025,0.00152880,-0.00284508,-0.00917713,-0.00210356,0.00009879,0.000374 93,0.00049617,0.00131670,0.00108707,0.00030032,0.01169109,-0.05940093, 0.05214917,-0.00825886,-0.00151943,0.02932657,0.00610377,0.06376118,-0 .00435921,0.00743334,-0.00687375,0.00193945,0.00066006,0.00199410,-0.0 0229494,-0.00556726,0.00011235,0.00045813,0.00054186,0.00067641,0.0003 6392,-0.00078441,0.00009985,0.08845598,0.05510298,-0.34249036,0.003663 96,0.00053972,-0.00976314,-0.08560261,-0.05495489,0.36212942,-0.067387 12,0.04239426,-0.00362452,-0.00031111,0.00063669,-0.00024027,-0.046771 17,-0.10138020,-0.00842980,0.00226640,0.00296446,0.00263133,0.00573623 ,0.00769226,0.00469354,0.07293122,0.02883383,0.01106058,-0.00302168,-0 .00318816,-0.00341743,-0.00438909,-0.00709588,-0.00356037,0.57765624,0 .04239523,-0.05928146,-0.00028096,0.00064823,-0.00018997,-0.00021976,0 .01673175,0.06635657,0.00875275,-0.00262801,-0.00318410,-0.00320744,-0 .00612832,-0.00448073,-0.00315512,-0.08929999,-0.05425064,-0.00886358, 0.00233246,0.00225130,0.00228513,0.00652409,0.00579866,0.00444190,-0.1 6356595,0.53391684,-0.00361923,-0.00028628,0.00469124,0.00014823,0.000 20963,0.00048415,-0.00634364,0.00201560,0.00092210,-0.00200485,-0.0011 6530,-0.00117669,-0.00370130,-0.00091802,0.00107506,0.00771585,-0.0034 9621,0.00183178,-0.00110146,-0.00231967,-0.00132944,-0.00093710,-0.004 15443,0.00091746,-0.17545325,-0.19731543,0.59587341,-0.00030865,0.0006 4567,0.00014872,-0.00022669,-0.00017293,-0.00017305,0.00046275,-0.0004 4468,0.00063828,0.00014886,0.00013237,-0.00008058,-0.00002538,-0.00026 615,-0.00058288,0.00060098,0.00024509,0.00085716,-0.00014061,-0.000177 67,-0.00007999,0.00005598,0.00012796,-0.00030966,-0.09584935,-0.024452 61,0.09161379,0.09737136,0.00063994,-0.00019209,0.00021018,-0.00017294 ,-0.00027209,-0.00019131,0.00020670,0.00061249,0.00090877,-0.00014619, -0.00014666,-0.00008271,0.00014398,0.00003862,-0.00036065,-0.00046955, 0.00045754,0.00069127,0.00010823,0.00014390,-0.00008274,-0.00023366,-0 .00004106,-0.00061730,-0.02421940,-0.09443046,0.09371260,0.02271116,0. 09475714,-0.00023812,-0.00022144,0.00048454,-0.00017296,-0.00019135,-0 .00009655,0.00003012,-0.00020837,-0.00005012,0.00004279,0.00004073,0.0 0019478,0.00042381,0.00018102,0.00014510,-0.00018384,-0.00000071,-0.00 005208,0.00002264,0.00004293,0.00019509,0.00014395,0.00044975,0.000145 52,0.09818094,0.10094314,-0.28574587,-0.10800680,-0.11140150,0.2996554 9,-0.04678642,0.01672207,-0.00635005,0.00046111,0.00020571,0.00002943, -0.00822555,-0.02632269,-0.00017539,0.00081218,0.00035864,0.00119480,0 .00139295,0.00115166,0.00072340,0.02573128,0.02529912,0.00837725,-0.00 034800,0.00028720,-0.00028908,-0.00348416,-0.00411079,-0.00221160,-0.1 7162362,0.14524054,-0.03254599,0.00813465,-0.00941851,0.00674692,0.553 84529,-0.10137557,0.06636244,0.00201424,-0.00044961,0.00060702,-0.0002 1285,-0.02632105,-0.11106319,-0.00801223,0.00358055,0.00478749,0.00463 042,0.00670619,0.00749665,0.00506485,0.14633746,0.04329094,0.02262813, -0.01439261,-0.01459192,-0.01221600,-0.01133399,-0.01524588,-0.0078292 7,0.05015244,-0.22401445,0.11187739,0.00685253,-0.00718637,0.00264431, -0.28385978,0.37700008,-0.00843533,0.00876292,0.00092505,0.00063697,0. 00090793,-0.00005108,-0.00017859,-0.00802270,-0.00096685,0.00058780,0. 00049274,0.00058850,0.00067705,0.00068529,0.00066508,0.01920354,0.0091 2323,-0.03118360,0.00178588,0.00318605,0.00136437,-0.01297896,-0.01476 190,-0.00808733,-0.03322908,0.12152281,-0.16246621,-0.01594064,0.03163 331,-0.00967582,-0.12364395,-0.18842765,0.63955314,0.00226579,-0.00263 050,-0.00200576,0.00014895,-0.00014588,0.00004318,0.00081162,0.0035817 3,0.00058803,-0.00025608,-0.00028111,-0.00017998,-0.00025460,-0.000282 15,-0.00017070,-0.01279593,-0.00081591,0.00255755,0.00039441,-0.000216 89,0.00069015,0.00040386,0.00103917,-0.00034755,-0.00320330,-0.0042475 8,0.00693511,-0.00095826,-0.00171944,-0.00216013,-0.29146664,0.1024396 5,0.10292340,0.30896786,0.00296369,-0.00318682,-0.00116718,0.00013259, -0.00014638,0.00004115,0.00035777,0.00478883,0.00049274,-0.00028109,-0 .00035309,-0.00018817,-0.00026374,-0.00038092,-0.00026749,-0.01605449, -0.00181899,0.00165158,0.00035337,0.00045377,0.00076884,0.00064686,0.0 0131071,0.00058619,0.03776463,-0.00923146,-0.01503773,-0.00301348,-0.0 0127998,-0.00206231,0.08640889,-0.07687284,-0.02407266,-0.10079815,0.0 8855261,0.00263085,-0.00320953,-0.00117728,-0.00008054,-0.00008243,0.0 0019504,0.00119414,0.00463122,0.00058840,-0.00017990,-0.00018812,-0.00 014591,-0.00031591,-0.00035516,-0.00024603,-0.01211672,-0.00140098,0.0 0104136,0.00068986,0.00075135,0.00035163,0.00016135,0.00092737,0.00047 544,-0.01023990,-0.00003312,0.00688322,-0.00170918,-0.00219904,-0.0003 6713,0.10401735,-0.02212186,-0.10346285,-0.11042914,0.03049124,0.10220 687,0.00573693,-0.00612526,-0.00369836,-0.00002544,0.00014418,0.000423 85,0.00139282,0.00670433,0.00067599,-0.00025440,-0.00026346,-0.0003157 1,-0.00041232,-0.00051564,-0.00021757,-0.01296287,-0.00539830,-0.01345 340,0.00109019,0.00114666,0.00089473,-0.00094641,-0.00082727,-0.000575 89,0.01081098,-0.00511241,-0.01182807,0.00185929,0.00392643,0.00100730 ,-0.06414559,0.01064679,0.05381372,-0.00180866,-0.00792573,0.03099769, 0.06614945,0.00769186,-0.00447798,-0.00091537,-0.00026611,0.00003887,0 .00018115,0.00115121,0.00749447,0.00068426,-0.00028203,-0.00038064,-0. 00035497,-0.00051556,-0.00059307,-0.00035062,-0.01206397,-0.00560787,- 0.01483096,0.00072861,0.00057417,0.00027300,-0.00112851,-0.00116345,-0 .00031045,-0.00108511,-0.01447765,0.03738515,0.00604454,-0.00131645,0. 00451093,0.00215520,-0.05878005,0.06934517,0.00107122,0.00322908,-0.01 099074,0.00557484,0.07736984,0.00469219,-0.00315374,0.00107500,-0.0005 8268,-0.00036036,0.00014528,0.00072348,0.00506290,0.00066459,-0.000170 55,-0.00026719,-0.00024587,-0.00021755,-0.00035060,-0.00017172,-0.0073 8108,-0.00321340,-0.00824588,0.00061546,-0.00025411,0.00052607,-0.0002 6113,-0.00058672,0.00029908,0.00844049,-0.00356054,-0.00802270,0.00028 245,0.00222527,0.00184562,0.05553718,0.08521724,-0.34411757,0.00041198 ,0.00304670,-0.00850578,-0.05647616,-0.08179484,0.36394782,0.07292390, -0.08930012,0.00772042,0.00060460,-0.00046573,-0.00018038,0.02575252,0 .14630074,0.01917459,-0.01278414,-0.01603972,-0.01210765,-0.01296672,- 0.01206923,-0.00738441,-0.10445329,-0.03592136,-0.01033473,0.00421264, 0.00404254,0.00450111,0.00649276,0.00733313,0.00494655,-0.25019691,0.0 4744939,0.11026927,-0.00797686,0.00587691,0.00185128,0.00270207,0.1223 2833,0.01090113,-0.00170695,-0.00151294,-0.00392810,-0.00765817,-0.010 46366,-0.00526476,0.44495464,0.02884397,-0.05424078,-0.00348887,0.0002 4625,0.00045943,0.00000023,0.02527210,0.04331474,0.00910246,-0.0008175 8,-0.00182060,-0.00140222,-0.00540108,-0.00561004,-0.00321597,-0.03592 569,-0.01431760,-0.00174716,0.00066273,0.00129665,0.00163969,0.0016439 1,0.00226385,0.00121780,0.14272105,-0.15458530,-0.01704852,-0.01008932 ,0.00755018,0.00611529,0.04622307,0.01909486,-0.00892771,0.00277620,-0 .00504741,0.00255906,-0.00342494,-0.00301210,-0.00284329,-0.29603575,0 .48916294,0.01105812,-0.00887132,0.00182792,0.00085809,0.00069279,-0.0 0005110,0.00836302,0.02261344,-0.03114401,0.00255490,0.00164751,0.0010 3890,-0.01344217,-0.01481963,-0.00824159,-0.01033800,-0.00174650,-0.00 149468,0.00053590,0.00074785,0.00068545,0.00076205,0.00093672,0.000791 60,0.11707808,-0.01999158,-0.15355068,0.03338821,-0.01313041,-0.008309 39,-0.01176487,0.01396984,0.01591318,-0.00000940,0.00530358,0.00053026 ,-0.00213234,-0.00170956,0.00000125,-0.17350979,-0.14675442,0.63643486 ,-0.00301908,0.00233319,-0.00109968,-0.00014081,0.00010805,0.00002226, -0.00034920,-0.01437604,0.00178271,0.00039379,0.00035248,0.00068909,0. 00108928,0.00072775,0.00061514,0.00421156,0.00066316,0.00053532,-0.000 28777,-0.00028423,-0.00016678,-0.00030837,-0.00026624,-0.00024401,-0.0 1186775,0.03669292,-0.01736164,-0.00069821,-0.00299333,-0.00176789,-0. 00540090,-0.00156897,0.00513514,-0.00055830,0.00141491,-0.00028775,0.0 0034781,-0.00013146,0.00048867,-0.09472225,0.10070703,-0.03656746,0.10 711776,-0.00318523,0.00225117,-0.00231823,-0.00017784,0.00014382,0.000 04259,0.00028609,-0.01457462,0.00318278,-0.00021707,0.00045295,0.00075 086,0.00114608,0.00057358,-0.00025405,0.00404093,0.00129692,0.00074689 ,-0.00028419,-0.00032356,-0.00020204,-0.00029198,-0.00032433,-0.000203 25,-0.00530421,-0.00015340,0.00548255,-0.00168893,-0.00154740,-0.00237 235,0.00250674,-0.00170859,0.00065881,0.00013072,-0.00039236,0.0007246 5,0.00013352,0.00001542,0.00053297,0.11682681,-0.26507354,0.10884710,- 0.11511528,0.28089115,-0.00341638,0.00228642,-0.00132936,-0.00008036,- 0.00008284,0.00019484,-0.00029050,-0.01220997,0.00136329,0.00068981,0. 00076820,0.00035138,0.00089460,0.00027313,0.00052598,0.00450199,0.0016 4052,0.00068521,-0.00016690,-0.00020222,-0.00014565,-0.00031665,-0.000 35551,-0.00024844,0.00047536,-0.00875884,0.00648221,-0.00198905,-0.001 98050,-0.00036669,0.00265249,-0.00365150,0.00089244,0.00069529,-0.0001 2835,0.00095666,0.00051932,-0.00033870,0.00070515,-0.03519121,0.109583 08,-0.11199775,0.04455954,-0.11616208,0.11168730,-0.00439077,0.0065215 9,-0.00094078,0.00005602,-0.00023351,0.00014388,-0.00348628,-0.0113395 8,-0.01296977,0.00040335,0.00064574,0.00016020,-0.00094424,-0.00112574 ,-0.00026021,0.00649273,0.00164415,0.00076185,-0.00030842,-0.00029193, -0.00031655,-0.00047020,-0.00052415,-0.00032215,-0.01477998,-0.0025797 2,0.03821428,-0.00244987,0.00575966,0.00407999,-0.00159867,-0.00974238 ,-0.00125809,0.00001623,-0.00019310,-0.00040409,0.00082640,0.00151892, -0.00083800,-0.06517783,0.00259806,0.07316568,0.00419244,0.00119385,-0 .01353737,0.08161908,-0.00709828,0.00579305,-0.00416016,0.00012783,-0. 00004101,0.00044983,-0.00411441,-0.01525064,-0.01475256,0.00103900,0.0 0130990,0.00092655,-0.00082470,-0.00116099,-0.00058536,0.00733213,0.00 226323,0.00093642,-0.00026629,-0.00032434,-0.00035535,-0.00052399,-0.0 0052706,-0.00025699,-0.00732072,0.00995623,-0.00894132,0.00354647,0.00 285268,0.00152995,-0.00284708,-0.00917619,-0.00210564,0.00009890,0.000 37524,0.00049606,0.00131628,0.00108742,0.00029970,0.01165066,-0.059435 26,0.05226459,-0.00826394,-0.00152720,0.02931915,0.00614813,0.06380493 ,-0.00356457,0.00444600,0.00091756,-0.00031001,-0.00061755,0.00014535, -0.00221627,-0.00784027,-0.00808943,-0.00034725,0.00058642,0.00047581, -0.00057475,-0.00030948,0.00029927,0.00495208,0.00121859,0.00079183,-0 .00024445,-0.00020356,-0.00024867,-0.00032248,-0.00025741,-0.00017819, -0.00436567,0.00744064,-0.00686904,0.00194322,0.00066476,0.00199751,-0 .00229788,-0.00557505,0.00010954,0.00045798,0.00054187,0.00067611,0.00 036489,-0.00078344,0.00009966,0.08853668,0.05521053,-0.34243420,0.0036 6735,0.00054282,-0.00975658,-0.08567889,-0.05506488,0.36206348||0.0000 2705,-0.00002643,-0.00001270,-0.00001326,0.00000041,-0.00000214,-0.000 00485,0.00003934,-0.00000781,0.00001314,-0.00000090,0.00001626,-0.0000 1332,0.00000168,-0.00000199,-0.00006603,-0.00000495,0.00001832,0.00001 747,-0.00000029,-0.00000890,0.00000948,-0.00001117,0.00000044,0.000019 93,0.00000488,0.00001791,0.00001077,-0.00000826,-0.00000052,0.00006334 ,0.00003000,0.00001983,-0.00001014,-0.00001210,-0.00001350,0.00000741, 0.00000022,0.00000149,-0.00002933,-0.00001855,-0.00003564,-0.00001117, 0.00000680,0.00001299,-0.00002051,-0.00000068,-0.00000405|||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:11:02 2015.