Entering Link 1 = C:\G09W\l1.exe PID= 2992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoram209.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,7=6,13=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; --------- TS opt A1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18936 1.22822 -0.74101 H 0.7599 1.99403 -1.29749 C -0.45468 0.31783 -1.41102 H -0.4671 0.2784 -2.50793 H -1.05548 -0.45408 -0.91303 C 0.18936 1.22822 0.74101 H 0.7599 1.99403 1.29749 C -0.45468 0.31783 1.41102 H -1.05548 -0.45408 0.91303 H -0.4671 0.2784 2.50793 C 0.24767 -1.3629 0.66573 H -0.23066 -2.19956 1.13038 H 1.14624 -0.97879 1.10066 C 0.24767 -1.3629 -0.66573 H 1.14624 -0.97879 -1.10066 H -0.23066 -2.19956 -1.13038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.301 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.482 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9681 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.0834 calculate D2E/DX2 analytically ! ! R8 R(5,14) 1.6079 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.301 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.9681 calculate D2E/DX2 analytically ! ! R14 R(8,13) 2.0834 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.6079 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0699 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0696 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3315 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0696 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0699 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.7573 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.23 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.9981 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.0504 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9671 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.0558 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 88.7613 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 114.9561 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 110.5957 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 97.7702 calculate D2E/DX2 analytically ! ! A11 A(5,3,15) 85.1436 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 120.23 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 120.9981 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 118.7573 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 121.9671 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 123.0504 calculate D2E/DX2 analytically ! ! A17 A(6,8,11) 103.0558 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 88.7613 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.9561 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 85.1436 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 110.5957 calculate D2E/DX2 analytically ! ! A22 A(10,8,13) 97.7702 calculate D2E/DX2 analytically ! ! A23 A(8,11,12) 110.1089 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.2517 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 90.7374 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 114.5409 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 98.8475 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 118.6726 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 115.7397 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 113.9921 calculate D2E/DX2 analytically ! ! A31 A(3,14,11) 112.2517 calculate D2E/DX2 analytically ! ! A32 A(3,14,16) 110.1089 calculate D2E/DX2 analytically ! ! A33 A(5,14,11) 98.8475 calculate D2E/DX2 analytically ! ! A34 A(5,14,15) 114.5409 calculate D2E/DX2 analytically ! ! A35 A(5,14,16) 90.7374 calculate D2E/DX2 analytically ! ! A36 A(11,14,15) 113.9921 calculate D2E/DX2 analytically ! ! A37 A(11,14,16) 115.7397 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 118.6726 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.6396 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 124.9678 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 97.8664 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -179.2131 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 2.7495 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -53.643 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -80.7444 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -178.5905 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 178.5905 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,11) 48.2338 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,16) 178.7366 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,11) -178.5135 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -48.0108 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,9) -2.7495 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,10) 179.2131 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,11) 53.643 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,13) 80.7444 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 178.6396 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) 0.6023 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,11) -124.9678 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -97.8664 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -178.7366 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,14) -48.2338 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,12) 48.0108 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,14) 178.5135 calculate D2E/DX2 analytically ! ! D29 D(8,11,14,3) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,11,14,5) -32.4287 calculate D2E/DX2 analytically ! ! D31 D(8,11,14,15) 89.5344 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,16) -127.5638 calculate D2E/DX2 analytically ! ! D33 D(9,11,14,3) 32.4287 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,5) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 121.963 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -95.1351 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,3) 127.5638 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 95.1351 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -142.9018 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -89.5344 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,5) -121.963 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 142.9018 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 0.189364 1.228223 -0.741009 2 1 0 0.759901 1.994031 -1.297486 3 6 0 -0.454685 0.317830 -1.411022 4 1 0 -0.467098 0.278404 -2.507930 5 1 0 -1.055481 -0.454080 -0.913033 6 6 0 0.189364 1.228223 0.741009 7 1 0 0.759901 1.994031 1.297486 8 6 0 -0.454685 0.317830 1.411022 9 1 0 -1.055481 -0.454080 0.913033 10 1 0 -0.467098 0.278404 2.507930 11 6 0 0.247670 -1.362896 0.665733 12 1 0 -0.230655 -2.199563 1.130376 13 1 0 1.146244 -0.978786 1.100661 14 6 0 0.247670 -1.362896 -0.665733 15 1 0 1.146244 -0.978786 -1.100661 16 1 0 -0.230655 -2.199563 -1.130376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.300973 2.073103 0.000000 4 H 2.110712 2.431887 1.097686 0.000000 5 H 2.099850 3.071915 1.097631 1.851060 0.000000 6 C 1.482018 2.251097 2.423809 3.447999 2.667515 7 H 2.251097 2.594973 3.408942 4.350872 3.765004 8 C 2.423809 3.408942 2.822045 3.919170 2.521515 9 H 2.667515 3.765004 2.521515 3.547635 1.826067 10 H 3.447999 4.350872 3.919170 5.015860 3.547635 11 C 2.948935 3.922444 2.762436 3.643747 2.239788 12 H 3.927876 4.945902 3.584154 4.408343 2.811151 13 H 3.029563 3.839011 3.248498 4.147930 3.029500 14 C 2.592867 3.454048 1.968145 2.568744 1.607888 15 H 2.432253 3.004270 2.083388 2.482701 2.271147 16 H 3.475304 4.312233 2.542876 2.844975 1.942752 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.300973 2.073103 0.000000 9 H 2.099850 3.071915 1.097631 0.000000 10 H 2.110712 2.431887 1.097686 1.851060 0.000000 11 C 2.592867 3.454048 1.968145 1.607888 2.568744 12 H 3.475304 4.312233 2.542876 1.942752 2.844975 13 H 2.432253 3.004270 2.083388 2.271147 2.482701 14 C 2.948935 3.922444 2.762436 2.239788 3.643747 15 H 3.029563 3.839011 3.248498 3.029500 4.147930 16 H 3.927876 4.945902 3.584154 2.811151 4.408343 11 12 13 14 15 11 C 0.000000 12 H 1.069906 0.000000 13 H 1.069644 1.840389 0.000000 14 C 1.331466 2.038336 2.018694 0.000000 15 H 2.018694 2.892002 2.201322 1.069644 0.000000 16 H 2.038336 2.260751 2.892002 1.069906 1.840389 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215159 -1.235045 0.741009 2 1 0 0.802780 -1.987824 1.297486 3 6 0 -0.449207 -0.339372 1.411022 4 1 0 -0.462504 -0.300235 2.507930 5 1 0 -1.067217 0.418827 0.913033 6 6 0 0.215159 -1.235045 -0.741009 7 1 0 0.802780 -1.987824 -1.297486 8 6 0 -0.449207 -0.339372 -1.411022 9 1 0 -1.067217 0.418827 -0.913033 10 1 0 -0.462504 -0.300235 -2.507930 11 6 0 0.215159 1.356729 -0.665733 12 1 0 -0.281868 2.182424 -1.130376 13 1 0 1.122146 0.992931 -1.100661 14 6 0 0.215159 1.356729 0.665733 15 1 0 1.122146 0.992931 1.100661 16 1 0 -0.281868 2.182424 1.130376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6736942 4.3068233 2.5531136 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8375977823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=6.26D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.228213637436 A.U. after 15 cycles Convg = 0.1967D-08 -V/T = 1.0106 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803091. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 24 RMS=1.71D-02 Max=1.00D-01 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=3.18D-03 Max=3.59D-02 LinEq1: Iter= 2 NonCon= 24 RMS=6.90D-04 Max=7.71D-03 LinEq1: Iter= 3 NonCon= 24 RMS=1.41D-04 Max=1.11D-03 LinEq1: Iter= 4 NonCon= 24 RMS=2.30D-05 Max=1.61D-04 LinEq1: Iter= 5 NonCon= 14 RMS=3.20D-06 Max=2.21D-05 LinEq1: Iter= 6 NonCon= 0 RMS=5.02D-07 Max=4.37D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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') Virtual (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 -- -1.44591 -1.20167 -1.15933 -0.86727 -0.83091 Alpha occ. eigenvalues -- -0.66841 -0.63880 -0.61735 -0.55162 -0.51729 Alpha occ. eigenvalues -- -0.51077 -0.46170 -0.46012 -0.43151 -0.42673 Alpha occ. eigenvalues -- -0.33746 -0.30452 Alpha virt. eigenvalues -- 0.03104 0.03859 0.11118 0.14229 0.14690 Alpha virt. eigenvalues -- 0.15742 0.16119 0.17105 0.17373 0.18492 Alpha virt. eigenvalues -- 0.18617 0.19397 0.20433 0.20590 0.21513 Alpha virt. eigenvalues -- 0.21665 0.22718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167586 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875866 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189404 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886860 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847948 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167586 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875866 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.189404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847948 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886860 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.255337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891602 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.885398 0.000000 0.000000 0.000000 14 C 0.000000 4.255337 0.000000 0.000000 15 H 0.000000 0.000000 0.885398 0.000000 16 H 0.000000 0.000000 0.000000 0.891602 Mulliken atomic charges: 1 1 C -0.167586 2 H 0.124134 3 C -0.189404 4 H 0.113140 5 H 0.152052 6 C -0.167586 7 H 0.124134 8 C -0.189404 9 H 0.152052 10 H 0.113140 11 C -0.255337 12 H 0.108398 13 H 0.114602 14 C -0.255337 15 H 0.114602 16 H 0.108398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043452 3 C 0.075788 6 C -0.043452 8 C 0.075788 11 C -0.032336 14 C -0.032336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.167586 2 H 0.124134 3 C -0.189404 4 H 0.113140 5 H 0.152052 6 C -0.167586 7 H 0.124134 8 C -0.189404 9 H 0.152052 10 H 0.113140 11 C -0.255337 12 H 0.108398 13 H 0.114602 14 C -0.255337 15 H 0.114602 16 H 0.108398 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043452 2 H 0.000000 3 C 0.075788 4 H 0.000000 5 H 0.000000 6 C -0.043452 7 H 0.000000 8 C 0.075788 9 H 0.000000 10 H 0.000000 11 C -0.032336 12 H 0.000000 13 H 0.000000 14 C -0.032336 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1459 Y= 0.9570 Z= 0.0000 Tot= 0.9681 N-N= 1.458375977823D+02 E-N=-2.467379785111D+02 KE=-2.161805953015D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 21.216 -11.001 51.832 0.000 0.000 59.674 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038300777 0.074963100 0.082170458 2 1 0.001565637 0.002110465 0.009347844 3 6 -0.049925008 -0.026923471 -0.057293689 4 1 0.000564206 -0.001000061 -0.002315627 5 1 -0.049856985 0.017363494 -0.011399427 6 6 0.038300777 0.074963100 -0.082170458 7 1 0.001565637 0.002110465 -0.009347844 8 6 -0.049925008 -0.026923471 0.057293689 9 1 -0.049856985 0.017363494 0.011399427 10 1 0.000564206 -0.001000061 0.002315627 11 6 0.048689832 -0.053510044 0.036029790 12 1 -0.016131044 -0.013049017 0.024080719 13 1 0.026792586 0.000045533 0.023836256 14 6 0.048689832 -0.053510044 -0.036029790 15 1 0.026792586 0.000045533 -0.023836256 16 1 -0.016131044 -0.013049017 -0.024080719 ------------------------------------------------------------------- Cartesian Forces: Max 0.082170458 RMS 0.036620248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104298818 RMS 0.021044786 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05397 -0.00308 0.00338 0.00939 0.01411 Eigenvalues --- 0.01614 0.01796 0.01910 0.02079 0.02180 Eigenvalues --- 0.02560 0.02614 0.03379 0.04275 0.04830 Eigenvalues --- 0.04978 0.05584 0.06771 0.07459 0.08183 Eigenvalues --- 0.09014 0.09185 0.09622 0.10720 0.11274 Eigenvalues --- 0.11724 0.13439 0.15360 0.27473 0.28708 Eigenvalues --- 0.33371 0.34222 0.34607 0.35737 0.36896 Eigenvalues --- 0.37009 0.38376 0.41519 0.41658 0.79406 Eigenvalues --- 0.81078 0.90514 Eigenvectors required to have negative eigenvalues: R6 R13 A34 A26 A11 1 -0.43249 -0.43249 0.23116 0.23116 0.21132 A20 D42 D35 D6 D17 1 0.21132 -0.20801 0.20801 0.20183 -0.20183 RFO step: Lambda0=2.242418608D-03 Lambda=-8.83710809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03306272 RMS(Int)= 0.00118675 Iteration 2 RMS(Cart)= 0.00085137 RMS(Int)= 0.00073095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00073094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073094 ClnCor: largest displacement from symmetrization is 1.83D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08867 -0.00244 0.00000 -0.00313 -0.00313 2.08555 R2 2.45848 0.09976 0.00000 0.04889 0.04910 2.50758 R3 2.80061 -0.04086 0.00000 -0.05640 -0.05657 2.74404 R4 2.07433 0.00234 0.00000 0.00101 0.00101 2.07534 R5 2.07422 0.01317 0.00000 -0.00072 0.00208 2.07630 R6 3.71926 0.03402 0.00000 -0.08876 -0.09057 3.62869 R7 3.93703 0.02260 0.00000 0.02044 0.02113 3.95817 R8 3.03847 0.03958 0.00000 0.15024 0.15013 3.18860 R9 2.08867 -0.00244 0.00000 -0.00160 -0.00160 2.08707 R10 2.45848 0.09976 0.00000 0.03890 0.03852 2.49700 R11 2.07422 0.01317 0.00000 0.00836 0.00845 2.08268 R12 2.07433 0.00234 0.00000 -0.00208 -0.00208 2.07224 R13 3.71926 0.03402 0.00000 0.11487 0.11422 3.83347 R14 3.93703 0.02260 0.00000 0.06194 0.06193 3.99897 R15 3.03847 0.03958 0.00000 0.06158 0.06180 3.10026 R16 2.02183 0.02787 0.00000 0.01552 0.01552 2.03735 R17 2.02133 0.02043 0.00000 0.01476 0.01506 2.03640 R18 2.51611 0.10430 0.00000 0.03974 0.03993 2.55603 R19 2.02133 0.02043 0.00000 0.01634 0.01624 2.03757 R20 2.02183 0.02787 0.00000 0.01879 0.01879 2.04062 A1 2.07271 0.00592 0.00000 0.00265 0.00243 2.07514 A2 2.09841 -0.01371 0.00000 -0.00651 -0.00670 2.09171 A3 2.11182 0.00780 0.00000 0.00346 0.00371 2.11553 A4 2.14763 -0.00080 0.00000 -0.00929 -0.01044 2.13719 A5 2.12873 0.00778 0.00000 0.00342 0.00183 2.13056 A6 1.79866 0.00222 0.00000 0.01513 0.01528 1.81394 A7 1.54918 0.00948 0.00000 0.01143 0.01175 1.56093 A8 2.00636 -0.00726 0.00000 0.00297 0.00109 2.00745 A9 1.93026 0.00147 0.00000 -0.02575 -0.02565 1.90461 A10 1.70641 -0.00733 0.00000 -0.03462 -0.03465 1.67176 A11 1.48604 0.00668 0.00000 0.11479 0.11441 1.60044 A12 2.09841 -0.01371 0.00000 -0.01013 -0.00997 2.08844 A13 2.11182 0.00780 0.00000 0.00672 0.00638 2.11819 A14 2.07271 0.00592 0.00000 0.00343 0.00361 2.07631 A15 2.12873 0.00778 0.00000 0.00482 0.00468 2.13341 A16 2.14763 -0.00080 0.00000 0.00199 0.00213 2.14976 A17 1.79866 0.00222 0.00000 -0.01544 -0.01541 1.78325 A18 1.54918 0.00948 0.00000 0.00667 0.00684 1.55602 A19 2.00636 -0.00726 0.00000 -0.00633 -0.00645 1.99991 A20 1.48604 0.00668 0.00000 -0.02498 -0.02538 1.46066 A21 1.93026 0.00147 0.00000 0.01726 0.01726 1.94752 A22 1.70641 -0.00733 0.00000 0.00261 0.00279 1.70920 A23 1.92176 -0.00488 0.00000 -0.00478 -0.00492 1.91684 A24 1.95916 -0.00513 0.00000 -0.01803 -0.01764 1.94152 A25 1.58367 -0.00687 0.00000 -0.00991 -0.01005 1.57361 A26 1.99912 -0.01044 0.00000 -0.04350 -0.04351 1.95560 A27 1.72521 0.00416 0.00000 0.01599 0.01600 1.74121 A28 2.07123 -0.01458 0.00000 -0.01128 -0.01192 2.05930 A29 2.02004 0.01147 0.00000 0.01999 0.01974 2.03978 A30 1.98954 0.01254 0.00000 0.01806 0.01773 2.00727 A31 1.95916 -0.00513 0.00000 0.00659 0.00559 1.96475 A32 1.92176 -0.00488 0.00000 -0.03003 -0.03028 1.89149 A33 1.72521 0.00416 0.00000 -0.02411 -0.02135 1.70387 A34 1.99912 -0.01044 0.00000 0.06684 0.06440 2.06351 A35 1.58367 -0.00687 0.00000 -0.02036 -0.02010 1.56356 A36 1.98954 0.01254 0.00000 0.00579 0.00530 1.99484 A37 2.02004 0.01147 0.00000 0.01023 0.01037 2.03040 A38 2.07123 -0.01458 0.00000 -0.03181 -0.03177 2.03946 D1 -0.01051 -0.00298 0.00000 -0.02064 -0.02074 -0.03125 D2 -3.11785 0.00756 0.00000 0.08737 0.08723 -3.03062 D3 2.18110 0.00064 0.00000 -0.04929 -0.04984 2.13126 D4 1.70809 -0.00559 0.00000 -0.05524 -0.05512 1.65297 D5 -3.12786 -0.00295 0.00000 -0.00161 -0.00161 -3.12947 D6 0.04799 0.00759 0.00000 0.10640 0.10636 0.15435 D7 -0.93625 0.00067 0.00000 -0.03026 -0.03071 -0.96695 D8 -1.40926 -0.00556 0.00000 -0.03621 -0.03599 -1.44525 D9 0.00000 0.00000 0.00000 0.01974 0.01943 0.01943 D10 -3.11699 -0.00025 0.00000 0.01892 0.01855 -3.09844 D11 3.11699 0.00025 0.00000 0.00055 0.00025 3.11724 D12 0.00000 0.00000 0.00000 -0.00026 -0.00063 -0.00063 D13 0.84184 -0.00815 0.00000 0.02205 0.02322 0.86505 D14 3.11954 -0.00092 0.00000 0.01592 0.01638 3.13592 D15 -3.11565 -0.00654 0.00000 0.00413 0.00411 -3.11154 D16 -0.83795 0.00068 0.00000 -0.00200 -0.00272 -0.84067 D17 -0.04799 -0.00759 0.00000 0.00740 0.00745 -0.04054 D18 3.12786 0.00295 0.00000 -0.01074 -0.01072 3.11714 D19 0.93625 -0.00067 0.00000 -0.02166 -0.02173 0.91452 D20 1.40926 0.00556 0.00000 -0.01838 -0.01873 1.39053 D21 3.11785 -0.00756 0.00000 0.00679 0.00677 3.12462 D22 0.01051 0.00298 0.00000 -0.01136 -0.01141 -0.00089 D23 -2.18110 -0.00064 0.00000 -0.02228 -0.02241 -2.20351 D24 -1.70809 0.00559 0.00000 -0.01899 -0.01941 -1.72750 D25 -3.11954 0.00092 0.00000 0.01885 0.01911 -3.10043 D26 -0.84184 0.00815 0.00000 0.02705 0.02721 -0.81463 D27 0.83795 -0.00068 0.00000 0.01607 0.01626 0.85420 D28 3.11565 0.00654 0.00000 0.02427 0.02435 3.14000 D29 0.00000 0.00000 0.00000 -0.02450 -0.02548 -0.02548 D30 -0.56599 -0.00190 0.00000 -0.02991 -0.02826 -0.59425 D31 1.56267 -0.00592 0.00000 0.03716 0.03758 1.60025 D32 -2.22641 0.00149 0.00000 0.00303 0.00322 -2.22319 D33 0.56599 0.00190 0.00000 -0.03097 -0.03236 0.53363 D34 0.00000 0.00000 0.00000 -0.03638 -0.03514 -0.03514 D35 2.12866 -0.00403 0.00000 0.03069 0.03070 2.15936 D36 -1.66042 0.00339 0.00000 -0.00345 -0.00366 -1.66408 D37 2.22641 -0.00149 0.00000 -0.03020 -0.03146 2.19494 D38 1.66042 -0.00339 0.00000 -0.03561 -0.03424 1.62618 D39 -2.49411 -0.00741 0.00000 0.03146 0.03160 -2.46251 D40 0.00000 0.00000 0.00000 -0.00267 -0.00276 -0.00276 D41 -1.56267 0.00592 0.00000 0.00243 0.00124 -1.56143 D42 -2.12866 0.00403 0.00000 -0.00298 -0.00154 -2.13020 D43 0.00000 0.00000 0.00000 0.06408 0.06430 0.06430 D44 2.49411 0.00741 0.00000 0.02995 0.02994 2.52405 Item Value Threshold Converged? Maximum Force 0.104299 0.000450 NO RMS Force 0.021045 0.000300 NO Maximum Displacement 0.142517 0.001800 NO RMS Displacement 0.032959 0.001200 NO Predicted change in Energy=-2.871976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192467 1.227925 -0.719314 2 1 0 0.776661 1.979161 -1.278195 3 6 0 -0.452925 0.285434 -1.394586 4 1 0 -0.451512 0.240984 -2.491908 5 1 0 -1.130897 -0.424892 -0.901635 6 6 0 0.184769 1.252367 0.732544 7 1 0 0.749741 2.035207 1.268954 8 6 0 -0.464710 0.338866 1.432309 9 1 0 -1.057918 -0.456799 0.953085 10 1 0 -0.472010 0.315971 2.528629 11 6 0 0.258246 -1.389614 0.654582 12 1 0 -0.229462 -2.231637 1.118784 13 1 0 1.146204 -0.998103 1.123093 14 6 0 0.262309 -1.354634 -0.697554 15 1 0 1.182818 -0.995654 -1.129287 16 1 0 -0.223259 -2.178256 -1.199501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103624 0.000000 3 C 1.326956 2.096220 0.000000 4 H 2.128579 2.450054 1.098222 0.000000 5 H 2.125167 3.091932 1.098731 1.853084 0.000000 6 C 1.452084 2.218476 2.422043 3.438726 2.686022 7 H 2.217086 2.547908 3.406253 4.336626 3.781580 8 C 2.419047 3.402704 2.827424 3.925459 2.544489 9 H 2.683034 3.778649 2.535446 3.566875 1.856429 10 H 3.438361 4.337890 3.923381 5.021139 3.570676 11 C 2.956929 3.918294 2.740555 3.614278 2.298309 12 H 3.940202 4.948596 3.564073 4.381810 2.856398 13 H 3.042906 3.842765 3.247059 4.142012 3.100530 14 C 2.583595 3.422848 1.920218 2.505044 1.687333 15 H 2.468436 3.006104 2.094571 2.461106 2.393924 16 H 3.464891 4.276698 2.482050 2.752297 1.996701 6 7 8 9 10 6 C 0.000000 7 H 1.104431 0.000000 8 C 1.321355 2.092642 0.000000 9 H 2.124655 3.094753 1.102104 0.000000 10 H 2.129347 2.456670 1.096584 1.850082 0.000000 11 C 2.644152 3.514032 2.028587 1.640589 2.637109 12 H 3.529738 4.380336 2.600216 1.965666 2.921780 13 H 2.478205 3.062585 2.116162 2.275976 2.514148 14 C 2.974500 3.949148 2.816525 2.296457 3.706535 15 H 3.084820 3.889117 3.325216 3.106048 4.223644 16 H 3.958340 4.979284 3.649742 2.879877 4.492438 11 12 13 14 15 11 C 0.000000 12 H 1.078121 0.000000 13 H 1.077615 1.847723 0.000000 14 C 1.352595 2.076068 2.055028 0.000000 15 H 2.047493 2.928483 2.252679 1.078238 0.000000 16 H 2.071576 2.318908 2.943235 1.079852 1.838622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984955 1.039976 0.200023 2 1 0 -1.539756 1.789790 0.789905 3 6 0 0.098549 1.420797 -0.464661 4 1 0 0.448994 2.461566 -0.473564 5 1 0 0.631065 0.745322 -1.148307 6 6 0 -1.415735 -0.346727 0.205485 7 1 0 -2.308370 -0.639418 0.786263 8 6 0 -0.745770 -1.277584 -0.450739 9 1 0 0.142679 -1.043507 -1.059426 10 1 0 -1.031397 -2.336314 -0.448691 11 6 0 1.142900 -1.012829 0.240631 12 1 0 1.812945 -1.696809 -0.254906 13 1 0 0.650093 -1.348698 1.138176 14 6 0 1.488624 0.294815 0.233261 15 1 0 1.280051 0.814039 1.154945 16 1 0 2.412015 0.543340 -0.268399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6652877 4.2202702 2.5313746 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2396023954 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.199262456062 A.U. after 18 cycles Convg = 0.7035D-08 -V/T = 1.0092 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 0.024351596 0.054175287 0.056495208 2 1 0.001230867 0.001489103 0.006409433 3 6 -0.034670314 -0.024949499 -0.035559344 4 1 0.001085679 -0.000358658 -0.001595488 5 1 -0.044201138 0.019297306 -0.009121148 6 6 0.024604817 0.051794034 -0.058113669 7 1 0.001168716 0.001291452 -0.006446933 8 6 -0.035622861 -0.019051188 0.040528573 9 1 -0.042318701 0.017583051 0.010028778 10 1 0.001696023 -0.000747559 0.001513549 11 6 0.043096699 -0.043171037 0.019768682 12 1 -0.013083882 -0.007339889 0.017422906 13 1 0.020364514 -0.002491091 0.017781327 14 6 0.042473198 -0.038067755 -0.024200331 15 1 0.022513771 -0.002151154 -0.017593305 16 1 -0.012688984 -0.007302402 -0.017318238 ------------------------------------------------------------------- Cartesian Forces: Max 0.058113669 RMS 0.027006530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071510933 RMS 0.014965981 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05763 -0.00259 0.00338 0.00939 0.01410 Eigenvalues --- 0.01682 0.01796 0.01920 0.02078 0.02179 Eigenvalues --- 0.02557 0.02605 0.03389 0.04273 0.04920 Eigenvalues --- 0.04987 0.05572 0.06769 0.07454 0.08177 Eigenvalues --- 0.08997 0.09208 0.09615 0.10703 0.11265 Eigenvalues --- 0.11722 0.13438 0.15347 0.27412 0.28638 Eigenvalues --- 0.33372 0.34208 0.34594 0.35734 0.36889 Eigenvalues --- 0.37004 0.38375 0.41506 0.41657 0.79387 Eigenvalues --- 0.81072 0.89681 Eigenvectors required to have negative eigenvalues: R6 R13 A34 A11 D6 1 -0.46500 -0.39267 0.23799 0.23476 0.22174 A26 D35 D42 A20 D17 1 0.21233 0.21196 -0.19594 0.19526 -0.18941 RFO step: Lambda0=6.000164958D-05 Lambda=-6.16062277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03178108 RMS(Int)= 0.00094318 Iteration 2 RMS(Cart)= 0.00069328 RMS(Int)= 0.00055534 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00055534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08555 -0.00158 0.00000 -0.00217 -0.00217 2.08338 R2 2.50758 0.06889 0.00000 0.03443 0.03463 2.54221 R3 2.74404 -0.02902 0.00000 -0.03117 -0.03125 2.71279 R4 2.07534 0.00161 0.00000 0.00131 0.00131 2.07665 R5 2.07630 0.00839 0.00000 0.00037 0.00217 2.07847 R6 3.62869 0.02343 0.00000 -0.05689 -0.05781 3.57087 R7 3.95817 0.01838 0.00000 0.02687 0.02746 3.98563 R8 3.18860 0.03399 0.00000 0.15282 0.15235 3.34095 R9 2.08707 -0.00162 0.00000 -0.00075 -0.00075 2.08632 R10 2.49700 0.06852 0.00000 0.02230 0.02202 2.51902 R11 2.08268 0.00874 0.00000 0.00665 0.00682 2.08950 R12 2.07224 0.00152 0.00000 -0.00203 -0.00203 2.07022 R13 3.83347 0.02505 0.00000 0.15607 0.15523 3.98871 R14 3.99897 0.01812 0.00000 0.07003 0.07000 4.06897 R15 3.10026 0.03403 0.00000 0.06541 0.06590 3.16616 R16 2.03735 0.01915 0.00000 0.01035 0.01035 2.04770 R17 2.03640 0.01435 0.00000 0.01127 0.01166 2.04806 R18 2.55603 0.07151 0.00000 0.02144 0.02154 2.57758 R19 2.03757 0.01452 0.00000 0.01358 0.01341 2.05098 R20 2.04062 0.01933 0.00000 0.01388 0.01388 2.05450 A1 2.07514 0.00419 0.00000 0.00303 0.00285 2.07799 A2 2.09171 -0.00938 0.00000 -0.00758 -0.00773 2.08398 A3 2.11553 0.00517 0.00000 0.00407 0.00433 2.11985 A4 2.13719 -0.00094 0.00000 -0.01091 -0.01186 2.12533 A5 2.13056 0.00481 0.00000 -0.00289 -0.00444 2.12611 A6 1.81394 0.00134 0.00000 0.01591 0.01604 1.82998 A7 1.56093 0.00657 0.00000 0.01238 0.01260 1.57352 A8 2.00745 -0.00500 0.00000 0.00247 0.00086 2.00831 A9 1.90461 0.00088 0.00000 -0.02161 -0.02151 1.88310 A10 1.67176 -0.00565 0.00000 -0.02706 -0.02707 1.64469 A11 1.60044 0.00746 0.00000 0.09938 0.09932 1.69977 A12 2.08844 -0.00943 0.00000 -0.01029 -0.01018 2.07826 A13 2.11819 0.00532 0.00000 0.00564 0.00542 2.12361 A14 2.07631 0.00410 0.00000 0.00472 0.00484 2.08115 A15 2.13341 0.00538 0.00000 0.00197 0.00168 2.13509 A16 2.14976 -0.00084 0.00000 0.00330 0.00335 2.15312 A17 1.78325 0.00137 0.00000 -0.01740 -0.01732 1.76593 A18 1.55602 0.00697 0.00000 0.00651 0.00661 1.56263 A19 1.99991 -0.00465 0.00000 -0.00480 -0.00512 1.99479 A20 1.46066 0.00649 0.00000 -0.04520 -0.04576 1.41490 A21 1.94752 0.00067 0.00000 0.01785 0.01782 1.96534 A22 1.70920 -0.00572 0.00000 0.00596 0.00624 1.71544 A23 1.91684 -0.00469 0.00000 -0.01017 -0.01016 1.90668 A24 1.94152 -0.00328 0.00000 -0.01681 -0.01645 1.92507 A25 1.57361 -0.00558 0.00000 -0.00973 -0.00987 1.56375 A26 1.95560 -0.00701 0.00000 -0.06632 -0.06614 1.88947 A27 1.74121 0.00262 0.00000 0.01955 0.01947 1.76068 A28 2.05930 -0.01123 0.00000 -0.00792 -0.00906 2.05024 A29 2.03978 0.00832 0.00000 0.02111 0.02062 2.06040 A30 2.00727 0.00920 0.00000 0.02293 0.02229 2.02956 A31 1.96475 -0.00390 0.00000 0.00362 0.00262 1.96738 A32 1.89149 -0.00447 0.00000 -0.03060 -0.03054 1.86094 A33 1.70387 0.00260 0.00000 -0.01782 -0.01582 1.68804 A34 2.06351 -0.00683 0.00000 0.04236 0.04063 2.10415 A35 1.56356 -0.00523 0.00000 -0.01512 -0.01506 1.54850 A36 1.99484 0.00926 0.00000 0.00696 0.00674 2.00158 A37 2.03040 0.00847 0.00000 0.01016 0.01021 2.04062 A38 2.03946 -0.01066 0.00000 -0.02372 -0.02364 2.01582 D1 -0.03125 -0.00240 0.00000 -0.02256 -0.02256 -0.05381 D2 -3.03062 0.00799 0.00000 0.07759 0.07752 -2.95310 D3 2.13126 -0.00060 0.00000 -0.04567 -0.04606 2.08520 D4 1.65297 -0.00497 0.00000 -0.04744 -0.04733 1.60564 D5 -3.12947 -0.00172 0.00000 -0.00966 -0.00958 -3.13904 D6 0.15435 0.00867 0.00000 0.09049 0.09050 0.24485 D7 -0.96695 0.00008 0.00000 -0.03277 -0.03308 -1.00004 D8 -1.44525 -0.00428 0.00000 -0.03454 -0.03435 -1.47960 D9 0.01943 0.00000 0.00000 0.01496 0.01477 0.03420 D10 -3.09844 0.00047 0.00000 0.01099 0.01082 -3.08762 D11 3.11724 -0.00036 0.00000 0.00220 0.00201 3.11925 D12 -0.00063 0.00012 0.00000 -0.00177 -0.00195 -0.00258 D13 0.86505 -0.00521 0.00000 0.02428 0.02519 0.89025 D14 3.13592 -0.00062 0.00000 0.01551 0.01606 -3.13120 D15 -3.11154 -0.00487 0.00000 0.00774 0.00761 -3.10393 D16 -0.84067 -0.00028 0.00000 -0.00103 -0.00153 -0.84219 D17 -0.04054 -0.00781 0.00000 0.02768 0.02787 -0.01266 D18 3.11714 0.00147 0.00000 -0.01028 -0.01028 3.10686 D19 0.91452 -0.00018 0.00000 -0.02105 -0.02107 0.89345 D20 1.39053 0.00379 0.00000 -0.02201 -0.02247 1.36806 D21 3.12462 -0.00716 0.00000 0.02394 0.02411 -3.13446 D22 -0.00089 0.00212 0.00000 -0.01402 -0.01404 -0.01493 D23 -2.20351 0.00047 0.00000 -0.02479 -0.02484 -2.22835 D24 -1.72750 0.00444 0.00000 -0.02574 -0.02623 -1.75373 D25 -3.10043 0.00068 0.00000 0.01905 0.01933 -3.08110 D26 -0.81463 0.00532 0.00000 0.02538 0.02544 -0.78919 D27 0.85420 0.00027 0.00000 0.01591 0.01621 0.87042 D28 3.14000 0.00491 0.00000 0.02223 0.02232 -3.12086 D29 -0.02548 -0.00013 0.00000 -0.02512 -0.02566 -0.05115 D30 -0.59425 -0.00085 0.00000 -0.01832 -0.01723 -0.61147 D31 1.60025 -0.00282 0.00000 0.02436 0.02469 1.62494 D32 -2.22319 0.00237 0.00000 0.00605 0.00628 -2.21691 D33 0.53363 0.00058 0.00000 -0.04055 -0.04154 0.49208 D34 -0.03514 -0.00014 0.00000 -0.03375 -0.03310 -0.06824 D35 2.15936 -0.00212 0.00000 0.00893 0.00881 2.16817 D36 -1.66408 0.00308 0.00000 -0.00938 -0.00960 -1.67368 D37 2.19494 -0.00259 0.00000 -0.03680 -0.03764 2.15730 D38 1.62618 -0.00331 0.00000 -0.02999 -0.02920 1.59698 D39 -2.46251 -0.00529 0.00000 0.01268 0.01271 -2.44980 D40 -0.00276 -0.00010 0.00000 -0.00562 -0.00570 -0.00846 D41 -1.56143 0.00300 0.00000 0.01573 0.01510 -1.54633 D42 -2.13020 0.00228 0.00000 0.02253 0.02354 -2.10665 D43 0.06430 0.00030 0.00000 0.06521 0.06545 0.12975 D44 2.52405 0.00549 0.00000 0.04690 0.04705 2.57109 Item Value Threshold Converged? Maximum Force 0.071511 0.000450 NO RMS Force 0.014966 0.000300 NO Maximum Displacement 0.118816 0.001800 NO RMS Displacement 0.031763 0.001200 NO Predicted change in Energy=-2.056111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193222 1.226227 -0.703412 2 1 0 0.788334 1.965450 -1.264528 3 6 0 -0.451221 0.257692 -1.378995 4 1 0 -0.441062 0.213088 -2.476957 5 1 0 -1.192425 -0.393570 -0.892979 6 6 0 0.178048 1.276263 0.731182 7 1 0 0.738097 2.076340 1.246071 8 6 0 -0.476184 0.369026 1.456311 9 1 0 -1.047427 -0.457265 0.994216 10 1 0 -0.480248 0.362301 2.551794 11 6 0 0.271557 -1.426613 0.636701 12 1 0 -0.230136 -2.267336 1.101103 13 1 0 1.139037 -1.020018 1.143402 14 6 0 0.280171 -1.357458 -0.725514 15 1 0 1.215765 -1.015003 -1.156020 16 1 0 -0.215008 -2.162798 -1.262376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102478 0.000000 3 C 1.345281 2.113299 0.000000 4 H 2.138745 2.460116 1.098915 0.000000 5 H 2.140023 3.102648 1.099880 1.855145 0.000000 6 C 1.435546 2.197791 2.426172 3.435956 2.702672 7 H 2.195465 2.513549 3.407775 4.327016 3.795116 8 C 2.418120 3.398608 2.837601 3.936515 2.571715 9 H 2.693566 3.787015 2.549265 3.586933 1.893828 10 H 3.434574 4.329399 3.932288 5.031117 3.597916 11 C 2.973147 3.922731 2.724393 3.590447 2.355916 12 H 3.954806 4.954792 3.546199 4.358842 2.900580 13 H 3.057925 3.851511 3.244064 4.138148 3.158323 14 C 2.585243 3.404480 1.889625 2.460558 1.767955 15 H 2.504708 3.012901 2.109103 2.449114 2.500950 16 H 3.458986 4.248427 2.434783 2.677899 2.054742 6 7 8 9 10 6 C 0.000000 7 H 1.104034 0.000000 8 C 1.333008 2.105612 0.000000 9 H 2.139180 3.109772 1.105716 0.000000 10 H 2.140867 2.475320 1.095511 1.849171 0.000000 11 C 2.706143 3.586039 2.110734 1.675461 2.726354 12 H 3.586161 4.452642 2.671539 1.988907 3.013645 13 H 2.523159 3.123896 2.153205 2.262648 2.552735 14 C 3.011458 3.985953 2.883259 2.351666 3.778433 15 H 3.144565 3.943934 3.406245 3.171218 4.303640 16 H 3.994484 5.017072 3.724192 2.948554 4.581961 11 12 13 14 15 11 C 0.000000 12 H 1.083596 0.000000 13 H 1.083785 1.852627 0.000000 14 C 1.363996 2.103525 2.084314 0.000000 15 H 2.067559 2.958644 2.300707 1.085333 0.000000 16 H 2.094088 2.365838 2.987834 1.087196 1.837351 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 0.852592 1.141023 -0.202509 2 1 0 1.291879 1.954096 -0.803672 3 6 0 -0.286503 1.371437 0.475097 4 1 0 -0.763416 2.361416 0.485523 5 1 0 -0.670897 0.661105 1.221694 6 6 0 1.468213 -0.155770 -0.214048 7 1 0 2.391289 -0.306261 -0.800710 8 6 0 0.941478 -1.186541 0.446990 9 1 0 0.015608 -1.094995 1.044477 10 1 0 1.370147 -2.194585 0.431649 11 6 0 -1.051677 -1.141836 -0.246212 12 1 0 -1.625022 -1.905755 0.265535 13 1 0 -0.501266 -1.438748 -1.131356 14 6 0 -1.529041 0.135821 -0.232036 15 1 0 -1.411256 0.674045 -1.167124 16 1 0 -2.467438 0.304881 0.290291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6758485 4.0861652 2.4946813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5845763897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.178580145042 A.U. after 18 cycles Convg = 0.2241D-08 -V/T = 1.0083 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 0.015413070 0.038914842 0.037427828 2 1 0.001086020 0.000990416 0.004332638 3 6 -0.025125713 -0.021365539 -0.020765836 4 1 0.001219605 0.000044172 -0.001247753 5 1 -0.037428667 0.019272502 -0.007589515 6 6 0.015662801 0.036201742 -0.040351213 7 1 0.000830539 0.000798813 -0.004413952 8 6 -0.025944428 -0.013692901 0.029237825 9 1 -0.034815273 0.016762553 0.008652523 10 1 0.002278551 -0.000367439 0.001222894 11 6 0.037841574 -0.036000611 0.009850486 12 1 -0.011246816 -0.003352257 0.012666636 13 1 0.014842476 -0.003379309 0.012924281 14 6 0.037250713 -0.028377458 -0.016544492 15 1 0.018453199 -0.002702625 -0.013155764 16 1 -0.010317652 -0.003746901 -0.012246585 ------------------------------------------------------------------- Cartesian Forces: Max 0.040351213 RMS 0.020310517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049390833 RMS 0.010768973 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05843 0.00007 0.00339 0.00941 0.01410 Eigenvalues --- 0.01739 0.01795 0.01927 0.02078 0.02177 Eigenvalues --- 0.02547 0.02583 0.03373 0.04267 0.04882 Eigenvalues --- 0.04996 0.05487 0.06764 0.07442 0.08160 Eigenvalues --- 0.08951 0.09191 0.09596 0.10646 0.11241 Eigenvalues --- 0.11720 0.13390 0.15315 0.27247 0.28459 Eigenvalues --- 0.33356 0.34168 0.34557 0.35728 0.36875 Eigenvalues --- 0.36993 0.38360 0.41476 0.41654 0.79353 Eigenvalues --- 0.81057 0.89195 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A34 D6 1 -0.48578 -0.35673 0.25358 0.23918 0.23770 D35 A26 D2 D42 A20 1 0.21492 0.19633 0.19316 -0.18456 0.18331 RFO step: Lambda0=1.294561823D-04 Lambda=-4.51001551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02332613 RMS(Int)= 0.00036216 Iteration 2 RMS(Cart)= 0.00027218 RMS(Int)= 0.00018062 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08338 -0.00095 0.00000 -0.00113 -0.00113 2.08226 R2 2.54221 0.04736 0.00000 0.02568 0.02563 2.56785 R3 2.71279 -0.01955 0.00000 -0.02474 -0.02487 2.68792 R4 2.07665 0.00126 0.00000 0.00024 0.00024 2.07689 R5 2.07847 0.00535 0.00000 0.00028 0.00018 2.07865 R6 3.57087 0.01664 0.00000 0.07224 0.07221 3.64309 R7 3.98563 0.01501 0.00000 0.07471 0.07484 4.06047 R8 3.34095 0.02880 0.00000 0.16393 0.16394 3.50489 R9 2.08632 -0.00106 0.00000 -0.00136 -0.00136 2.08496 R10 2.51902 0.04741 0.00000 0.02311 0.02302 2.54204 R11 2.08950 0.00536 0.00000 -0.00337 -0.00352 2.08598 R12 2.07022 0.00122 0.00000 -0.00002 -0.00002 2.07020 R13 3.98871 0.01880 0.00000 0.09025 0.09017 4.07888 R14 4.06897 0.01438 0.00000 0.07406 0.07415 4.14312 R15 3.16616 0.02869 0.00000 0.15713 0.15721 3.32338 R16 2.04770 0.01324 0.00000 0.01145 0.01145 2.05915 R17 2.04806 0.00983 0.00000 0.01174 0.01182 2.05987 R18 2.57758 0.04939 0.00000 0.01289 0.01302 2.59059 R19 2.05098 0.01046 0.00000 0.01330 0.01329 2.06428 R20 2.05450 0.01352 0.00000 0.01206 0.01206 2.06656 A1 2.07799 0.00294 0.00000 0.00497 0.00500 2.08299 A2 2.08398 -0.00635 0.00000 -0.01140 -0.01136 2.07262 A3 2.11985 0.00338 0.00000 0.00602 0.00592 2.12578 A4 2.12533 -0.00105 0.00000 -0.00600 -0.00625 2.11908 A5 2.12611 0.00280 0.00000 -0.00414 -0.00458 2.12154 A6 1.82998 0.00084 0.00000 -0.00006 0.00004 1.83002 A7 1.57352 0.00456 0.00000 0.01277 0.01265 1.58617 A8 2.00831 -0.00352 0.00000 0.00119 0.00099 2.00930 A9 1.88310 0.00049 0.00000 -0.00758 -0.00763 1.87547 A10 1.64469 -0.00430 0.00000 -0.01815 -0.01801 1.62668 A11 1.69977 0.00734 0.00000 0.04369 0.04372 1.74349 A12 2.07826 -0.00638 0.00000 -0.01035 -0.01030 2.06796 A13 2.12361 0.00347 0.00000 0.00405 0.00390 2.12752 A14 2.08115 0.00289 0.00000 0.00614 0.00619 2.08734 A15 2.13509 0.00369 0.00000 -0.00045 -0.00067 2.13442 A16 2.15312 -0.00082 0.00000 -0.00321 -0.00334 2.14978 A17 1.76593 0.00084 0.00000 -0.00347 -0.00336 1.76257 A18 1.56263 0.00510 0.00000 0.01255 0.01238 1.57501 A19 1.99479 -0.00273 0.00000 0.00416 0.00418 1.99896 A20 1.41490 0.00582 0.00000 0.02926 0.02924 1.44414 A21 1.96534 0.00023 0.00000 -0.00656 -0.00669 1.95865 A22 1.71544 -0.00430 0.00000 -0.01811 -0.01790 1.69754 A23 1.90668 -0.00439 0.00000 -0.03878 -0.03844 1.86824 A24 1.92507 -0.00202 0.00000 -0.00486 -0.00478 1.92028 A25 1.56375 -0.00462 0.00000 -0.02782 -0.02779 1.53596 A26 1.88947 -0.00464 0.00000 -0.01881 -0.01872 1.87074 A27 1.76068 0.00150 0.00000 -0.00165 -0.00146 1.75922 A28 2.05024 -0.00853 0.00000 -0.01846 -0.01911 2.03113 A29 2.06040 0.00600 0.00000 0.02090 0.02024 2.08064 A30 2.02956 0.00668 0.00000 0.02386 0.02362 2.05318 A31 1.96738 -0.00301 0.00000 -0.00995 -0.00989 1.95748 A32 1.86094 -0.00384 0.00000 -0.03401 -0.03375 1.82719 A33 1.68804 0.00161 0.00000 -0.00106 -0.00092 1.68712 A34 2.10415 -0.00467 0.00000 -0.01544 -0.01546 2.08869 A35 1.54850 -0.00396 0.00000 -0.02220 -0.02225 1.52626 A36 2.00158 0.00691 0.00000 0.02157 0.02150 2.02308 A37 2.04062 0.00600 0.00000 0.01853 0.01790 2.05852 A38 2.01582 -0.00764 0.00000 -0.01249 -0.01293 2.00290 D1 -0.05381 -0.00197 0.00000 -0.00585 -0.00582 -0.05963 D2 -2.95310 0.00755 0.00000 0.03959 0.03951 -2.91359 D3 2.08520 -0.00128 0.00000 -0.02058 -0.02059 2.06461 D4 1.60564 -0.00426 0.00000 -0.01963 -0.01955 1.58609 D5 -3.13904 -0.00102 0.00000 0.00290 0.00302 -3.13602 D6 0.24485 0.00850 0.00000 0.04833 0.04836 0.29321 D7 -1.00004 -0.00033 0.00000 -0.01183 -0.01174 -1.01178 D8 -1.47960 -0.00331 0.00000 -0.01088 -0.01071 -1.49030 D9 0.03420 0.00001 0.00000 -0.00113 -0.00113 0.03308 D10 -3.08762 0.00086 0.00000 0.00852 0.00855 -3.07907 D11 3.11925 -0.00064 0.00000 -0.00939 -0.00941 3.10984 D12 -0.00258 0.00020 0.00000 0.00027 0.00027 -0.00231 D13 0.89025 -0.00306 0.00000 0.00315 0.00318 0.89343 D14 -3.13120 -0.00046 0.00000 -0.00677 -0.00643 -3.13763 D15 -3.10393 -0.00348 0.00000 -0.00906 -0.00919 -3.11313 D16 -0.84219 -0.00088 0.00000 -0.01898 -0.01881 -0.86100 D17 -0.01266 -0.00730 0.00000 -0.03994 -0.03994 -0.05260 D18 3.10686 0.00059 0.00000 -0.01067 -0.01079 3.09607 D19 0.89345 0.00005 0.00000 0.00431 0.00422 0.89766 D20 1.36806 0.00244 0.00000 0.00306 0.00283 1.37089 D21 -3.13446 -0.00636 0.00000 -0.03009 -0.02998 3.11875 D22 -0.01493 0.00153 0.00000 -0.00082 -0.00083 -0.01576 D23 -2.22835 0.00100 0.00000 0.01416 0.01418 -2.21416 D24 -1.75373 0.00339 0.00000 0.01292 0.01279 -1.74094 D25 -3.08110 0.00067 0.00000 0.01044 0.01026 -3.07084 D26 -0.78919 0.00352 0.00000 0.00333 0.00335 -0.78584 D27 0.87042 0.00092 0.00000 0.02156 0.02140 0.89182 D28 -3.12086 0.00377 0.00000 0.01445 0.01450 -3.10636 D29 -0.05115 -0.00027 0.00000 -0.00332 -0.00333 -0.05447 D30 -0.61147 -0.00010 0.00000 0.01460 0.01441 -0.59706 D31 1.62494 -0.00115 0.00000 0.00617 0.00600 1.63094 D32 -2.21691 0.00274 0.00000 0.03771 0.03780 -2.17910 D33 0.49208 -0.00021 0.00000 -0.01700 -0.01680 0.47528 D34 -0.06824 -0.00003 0.00000 0.00092 0.00093 -0.06731 D35 2.16817 -0.00108 0.00000 -0.00751 -0.00747 2.16069 D36 -1.67368 0.00281 0.00000 0.02403 0.02433 -1.64935 D37 2.15730 -0.00327 0.00000 -0.04506 -0.04518 2.11212 D38 1.59698 -0.00309 0.00000 -0.02714 -0.02745 1.56953 D39 -2.44980 -0.00414 0.00000 -0.03557 -0.03585 -2.48565 D40 -0.00846 -0.00025 0.00000 -0.00403 -0.00405 -0.01251 D41 -1.54633 0.00133 0.00000 -0.00429 -0.00411 -1.55043 D42 -2.10665 0.00150 0.00000 0.01363 0.01363 -2.09302 D43 0.12975 0.00045 0.00000 0.00520 0.00522 0.13498 D44 2.57109 0.00434 0.00000 0.03674 0.03703 2.60812 Item Value Threshold Converged? Maximum Force 0.049391 0.000450 NO RMS Force 0.010769 0.000300 NO Maximum Displacement 0.072351 0.001800 NO RMS Displacement 0.023252 0.001200 NO Predicted change in Energy=-1.955338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185281 1.237910 -0.695032 2 1 0 0.786706 1.978225 -1.246727 3 6 0 -0.459176 0.258416 -1.381857 4 1 0 -0.439170 0.220616 -2.480065 5 1 0 -1.230711 -0.365470 -0.907047 6 6 0 0.170344 1.290870 0.726291 7 1 0 0.737406 2.092779 1.228969 8 6 0 -0.484020 0.376583 1.464818 9 1 0 -1.081921 -0.431536 1.008796 10 1 0 -0.475222 0.373220 2.560278 11 6 0 0.297436 -1.457048 0.636548 12 1 0 -0.229508 -2.277349 1.123154 13 1 0 1.155724 -1.048619 1.170129 14 6 0 0.307514 -1.386907 -0.732503 15 1 0 1.239704 -1.042505 -1.186018 16 1 0 -0.209866 -2.172859 -1.289732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101883 0.000000 3 C 1.358846 2.127963 0.000000 4 H 2.147364 2.472466 1.099040 0.000000 5 H 2.149607 3.110990 1.099975 1.855915 0.000000 6 C 1.422388 2.178338 2.430339 3.434774 2.715550 7 H 2.176562 2.478835 3.407801 4.318132 3.805133 8 C 2.419670 3.395950 2.849235 3.948220 2.594982 9 H 2.701089 3.792901 2.564970 3.607019 1.922748 10 H 3.432346 4.319929 3.943839 5.042782 3.624743 11 C 3.008070 3.948065 2.754858 3.615304 2.430939 12 H 3.979309 4.975835 3.571825 4.389416 2.963006 13 H 3.106252 3.890907 3.290726 4.180737 3.236731 14 C 2.627929 3.437756 1.927839 2.489104 1.854706 15 H 2.559916 3.055112 2.148707 2.467520 2.576656 16 H 3.484704 4.269252 2.445760 2.682946 2.110742 6 7 8 9 10 6 C 0.000000 7 H 1.103314 0.000000 8 C 1.345190 2.119632 0.000000 9 H 2.148175 3.119389 1.103855 0.000000 10 H 2.149964 2.489927 1.095500 1.850083 0.000000 11 C 2.752319 3.625715 2.158450 1.758655 2.765433 12 H 3.612418 4.477068 2.687911 2.036348 3.025098 13 H 2.577048 3.169675 2.192443 2.326773 2.571795 14 C 3.052439 4.017511 2.926541 2.423919 3.814856 15 H 3.200796 3.989295 3.465829 3.252758 4.356602 16 H 4.025708 5.043496 3.763291 3.012627 4.623366 11 12 13 14 15 11 C 0.000000 12 H 1.089655 0.000000 13 H 1.090037 1.852255 0.000000 14 C 1.370884 2.127144 2.110428 0.000000 15 H 2.093195 3.002615 2.357651 1.092368 0.000000 16 H 2.116671 2.415227 3.029797 1.093575 1.841117 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 0.911015 1.102847 -0.210780 2 1 0 1.377957 1.886467 -0.828882 3 6 0 -0.222889 1.388171 0.481546 4 1 0 -0.654215 2.399035 0.482849 5 1 0 -0.602045 0.717600 1.266734 6 6 0 1.472563 -0.203939 -0.223561 7 1 0 2.377818 -0.381771 -0.828700 8 6 0 0.912869 -1.224725 0.450437 9 1 0 0.019878 -1.092766 1.085770 10 1 0 1.303664 -2.247753 0.421915 11 6 0 -1.126222 -1.110017 -0.248032 12 1 0 -1.694182 -1.861473 0.299767 13 1 0 -0.588478 -1.457401 -1.130266 14 6 0 -1.554017 0.192352 -0.235863 15 1 0 -1.434251 0.742933 -1.171697 16 1 0 -2.466059 0.427002 0.320038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6272920 3.9609222 2.4472012 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7526579452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.158438233055 A.U. after 14 cycles Convg = 0.6619D-08 -V/T = 1.0074 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 0.007098801 0.021462909 0.016907434 2 1 0.000995165 0.000333231 0.002330504 3 6 -0.018045630 -0.006580682 -0.010983383 4 1 0.001808178 -0.000428679 -0.000342487 5 1 -0.028572638 0.015992479 -0.006238744 6 6 0.007026635 0.021664336 -0.019964660 7 1 0.000597334 0.000392956 -0.002401425 8 6 -0.016578545 -0.006110407 0.017541512 9 1 -0.027741062 0.014791458 0.006963241 10 1 0.002416326 -0.000117885 0.000624820 11 6 0.033518007 -0.030293676 -0.000509524 12 1 -0.009504528 0.000872330 0.007938896 13 1 0.009371153 -0.002866314 0.008082674 14 6 0.034090330 -0.027402598 -0.003827981 15 1 0.011810957 -0.001986245 -0.008713569 16 1 -0.008290485 0.000276787 -0.007407309 ------------------------------------------------------------------- Cartesian Forces: Max 0.034090330 RMS 0.014158254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026658480 RMS 0.006765960 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06224 -0.00134 0.00336 0.00925 0.01409 Eigenvalues --- 0.01776 0.01810 0.01904 0.02078 0.02175 Eigenvalues --- 0.02529 0.02580 0.03124 0.04239 0.04526 Eigenvalues --- 0.04968 0.05428 0.06758 0.07433 0.08142 Eigenvalues --- 0.08920 0.09086 0.09583 0.10584 0.11229 Eigenvalues --- 0.11717 0.13283 0.15296 0.27157 0.28377 Eigenvalues --- 0.33381 0.34154 0.34543 0.35724 0.36870 Eigenvalues --- 0.36990 0.38396 0.41475 0.41653 0.79322 Eigenvalues --- 0.81008 0.88641 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A34 D6 1 -0.51384 -0.36577 0.24525 0.23924 0.22570 D35 A26 D2 D39 D42 1 0.21299 0.18774 0.18641 0.18271 -0.18072 RFO step: Lambda0=6.116100439D-04 Lambda=-3.39763943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.02896648 RMS(Int)= 0.00121185 Iteration 2 RMS(Cart)= 0.00091078 RMS(Int)= 0.00074732 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00074732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00040 0.00000 -0.00007 -0.00007 2.08219 R2 2.56785 0.02493 0.00000 0.00725 0.00676 2.57461 R3 2.68792 -0.00822 0.00000 -0.01268 -0.01289 2.67504 R4 2.07689 0.00039 0.00000 -0.00172 -0.00172 2.07517 R5 2.07865 0.00359 0.00000 -0.00093 -0.00126 2.07739 R6 3.64309 0.01414 0.00000 0.10110 0.10076 3.74385 R7 4.06047 0.01169 0.00000 0.07374 0.07383 4.13430 R8 3.50489 0.02347 0.00000 0.10201 0.10202 3.60691 R9 2.08496 -0.00050 0.00000 -0.00145 -0.00145 2.08352 R10 2.54204 0.02666 0.00000 0.01771 0.01798 2.56002 R11 2.08598 0.00329 0.00000 -0.00997 -0.00716 2.07882 R12 2.07020 0.00064 0.00000 0.00132 0.00132 2.07151 R13 4.07888 0.01416 0.00000 -0.07314 -0.07492 4.00396 R14 4.14312 0.01082 0.00000 0.03041 0.03107 4.17419 R15 3.32338 0.02341 0.00000 0.16749 0.16771 3.49109 R16 2.05915 0.00748 0.00000 0.00557 0.00557 2.06472 R17 2.05987 0.00533 0.00000 0.00340 0.00328 2.06315 R18 2.59059 0.02654 0.00000 0.00529 0.00547 2.59607 R19 2.06428 0.00583 0.00000 0.00310 0.00321 2.06749 R20 2.06656 0.00750 0.00000 0.00268 0.00268 2.06924 A1 2.08299 0.00160 0.00000 0.00245 0.00269 2.08568 A2 2.07262 -0.00349 0.00000 -0.00167 -0.00150 2.07112 A3 2.12578 0.00183 0.00000 -0.00142 -0.00187 2.12391 A4 2.11908 -0.00090 0.00000 0.00293 0.00293 2.12201 A5 2.12154 0.00199 0.00000 0.00383 0.00358 2.12512 A6 1.83002 0.00026 0.00000 -0.01798 -0.01778 1.81224 A7 1.58617 0.00296 0.00000 0.00048 0.00059 1.58676 A8 2.00930 -0.00245 0.00000 -0.00228 -0.00222 2.00708 A9 1.87547 -0.00012 0.00000 -0.00408 -0.00419 1.87128 A10 1.62668 -0.00315 0.00000 -0.01463 -0.01448 1.61220 A11 1.74349 0.00501 0.00000 -0.00230 -0.00244 1.74105 A12 2.06796 -0.00350 0.00000 0.00094 0.00070 2.06865 A13 2.12752 0.00186 0.00000 -0.00255 -0.00227 2.12525 A14 2.08734 0.00162 0.00000 0.00099 0.00069 2.08804 A15 2.13442 0.00229 0.00000 0.00035 -0.00106 2.13336 A16 2.14978 -0.00073 0.00000 -0.00956 -0.01079 2.13898 A17 1.76257 0.00026 0.00000 0.01042 0.01060 1.77317 A18 1.57501 0.00321 0.00000 0.00663 0.00698 1.58198 A19 1.99896 -0.00160 0.00000 0.00866 0.00737 2.00634 A20 1.44414 0.00465 0.00000 0.11557 0.11535 1.55949 A21 1.95865 -0.00005 0.00000 -0.03044 -0.03053 1.92812 A22 1.69754 -0.00285 0.00000 -0.03719 -0.03735 1.66019 A23 1.86824 -0.00400 0.00000 -0.04609 -0.04646 1.82178 A24 1.92028 -0.00097 0.00000 0.00853 0.00761 1.92789 A25 1.53596 -0.00392 0.00000 -0.03816 -0.03800 1.49795 A26 1.87074 -0.00325 0.00000 0.06487 0.06229 1.93303 A27 1.75922 0.00112 0.00000 -0.02319 -0.02050 1.73872 A28 2.03113 -0.00561 0.00000 -0.01337 -0.01294 2.01819 A29 2.08064 0.00393 0.00000 0.00624 0.00606 2.08670 A30 2.05318 0.00453 0.00000 0.00451 0.00407 2.05725 A31 1.95748 -0.00173 0.00000 -0.01211 -0.01166 1.94583 A32 1.82719 -0.00342 0.00000 -0.02759 -0.02776 1.79943 A33 1.68712 0.00136 0.00000 0.00865 0.00857 1.69569 A34 2.08869 -0.00401 0.00000 -0.02696 -0.02676 2.06192 A35 1.52626 -0.00325 0.00000 -0.03000 -0.03008 1.49618 A36 2.02308 0.00522 0.00000 0.01820 0.01797 2.04105 A37 2.05852 0.00375 0.00000 0.01390 0.01334 2.07186 A38 2.00290 -0.00509 0.00000 -0.00088 -0.00153 2.00137 D1 -0.05963 -0.00091 0.00000 0.01930 0.01938 -0.04025 D2 -2.91359 0.00524 0.00000 0.00075 0.00092 -2.91267 D3 2.06461 -0.00147 0.00000 -0.00008 0.00019 2.06480 D4 1.58609 -0.00285 0.00000 0.00261 0.00291 1.58899 D5 -3.13602 0.00019 0.00000 0.03087 0.03083 -3.10519 D6 0.29321 0.00634 0.00000 0.01232 0.01237 0.30558 D7 -1.01178 -0.00037 0.00000 0.01148 0.01165 -1.00013 D8 -1.49030 -0.00175 0.00000 0.01417 0.01436 -1.47594 D9 0.03308 0.00012 0.00000 -0.01019 -0.00982 0.02326 D10 -3.07907 0.00117 0.00000 0.01425 0.01471 -3.06436 D11 3.10984 -0.00079 0.00000 -0.02154 -0.02103 3.08881 D12 -0.00231 0.00026 0.00000 0.00291 0.00350 0.00119 D13 0.89343 -0.00126 0.00000 -0.01111 -0.01161 0.88182 D14 -3.13763 -0.00017 0.00000 -0.02188 -0.02211 3.12345 D15 -3.11313 -0.00226 0.00000 -0.02156 -0.02169 -3.13481 D16 -0.86100 -0.00117 0.00000 -0.03233 -0.03218 -0.89319 D17 -0.05260 -0.00615 0.00000 -0.11217 -0.11198 -0.16458 D18 3.09607 -0.00015 0.00000 -0.01210 -0.01206 3.08400 D19 0.89766 0.00020 0.00000 0.02721 0.02765 0.92531 D20 1.37089 0.00122 0.00000 0.02914 0.02901 1.39990 D21 3.11875 -0.00500 0.00000 -0.08745 -0.08718 3.03157 D22 -0.01576 0.00100 0.00000 0.01262 0.01273 -0.00303 D23 -2.21416 0.00134 0.00000 0.05192 0.05245 -2.16172 D24 -1.74094 0.00236 0.00000 0.05385 0.05381 -1.68714 D25 -3.07084 0.00066 0.00000 -0.00136 -0.00207 -3.07291 D26 -0.78584 0.00202 0.00000 -0.02167 -0.02279 -0.80863 D27 0.89182 0.00142 0.00000 0.02262 0.02289 0.91471 D28 -3.10636 0.00278 0.00000 0.00232 0.00217 -3.10419 D29 -0.05447 -0.00019 0.00000 0.01610 0.01739 -0.03708 D30 -0.59706 0.00053 0.00000 0.02598 0.02717 -0.56989 D31 1.63094 -0.00070 0.00000 0.00845 0.00974 1.64068 D32 -2.17910 0.00306 0.00000 0.05384 0.05532 -2.12378 D33 0.47528 -0.00046 0.00000 0.02060 0.01892 0.49420 D34 -0.06731 0.00026 0.00000 0.03048 0.02871 -0.03860 D35 2.16069 -0.00098 0.00000 0.01295 0.01127 2.17196 D36 -1.64935 0.00278 0.00000 0.05834 0.05686 -1.59249 D37 2.11212 -0.00350 0.00000 -0.03584 -0.03584 2.07628 D38 1.56953 -0.00278 0.00000 -0.02596 -0.02606 1.54347 D39 -2.48565 -0.00402 0.00000 -0.04349 -0.04350 -2.52915 D40 -0.01251 -0.00026 0.00000 0.00190 0.00209 -0.01042 D41 -1.55043 0.00063 0.00000 -0.04512 -0.04542 -1.59585 D42 -2.09302 0.00135 0.00000 -0.03524 -0.03563 -2.12865 D43 0.13498 0.00011 0.00000 -0.05277 -0.05307 0.08191 D44 2.60812 0.00387 0.00000 -0.00738 -0.00748 2.60064 Item Value Threshold Converged? Maximum Force 0.026658 0.000450 NO RMS Force 0.006766 0.000300 NO Maximum Displacement 0.144078 0.001800 NO RMS Displacement 0.028871 0.001200 NO Predicted change in Energy=-1.166139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173943 1.251091 -0.697326 2 1 0 0.779191 1.995309 -1.239431 3 6 0 -0.473314 0.276066 -1.394880 4 1 0 -0.438035 0.233667 -2.491626 5 1 0 -1.248139 -0.350381 -0.930454 6 6 0 0.166049 1.282993 0.717862 7 1 0 0.748825 2.066312 1.230111 8 6 0 -0.483814 0.345620 1.448780 9 1 0 -1.158163 -0.392558 0.989989 10 1 0 -0.454786 0.327347 2.544440 11 6 0 0.321888 -1.446533 0.656089 12 1 0 -0.227401 -2.240535 1.167584 13 1 0 1.197288 -1.062453 1.183462 14 6 0 0.329285 -1.403607 -0.717001 15 1 0 1.249500 -1.057800 -1.197215 16 1 0 -0.211796 -2.178211 -1.270383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.362423 2.132775 0.000000 4 H 2.151553 2.480527 1.098131 0.000000 5 H 2.154386 3.115734 1.099309 1.853277 0.000000 6 C 1.415569 2.171252 2.426184 3.430279 2.717496 7 H 2.170273 2.470749 3.404289 4.314921 3.807402 8 C 2.420390 3.397519 2.844530 3.942261 2.594102 9 H 2.706126 3.798101 2.569762 3.610039 1.923013 10 H 3.428942 4.315377 3.939698 5.036965 3.628170 11 C 3.021720 3.955805 2.793951 3.648103 2.486694 12 H 3.978746 4.974869 3.599997 4.422200 3.002724 13 H 3.152313 3.923662 3.351177 4.226165 3.309954 14 C 2.659312 3.468138 1.981158 2.533523 1.908694 15 H 2.595707 3.089409 2.187775 2.488204 2.609560 16 H 3.498185 4.289671 2.471308 2.712890 2.128501 6 7 8 9 10 6 C 0.000000 7 H 1.102550 0.000000 8 C 1.354707 2.127909 0.000000 9 H 2.152919 3.120946 1.100064 0.000000 10 H 2.152924 2.490008 1.096197 1.851842 0.000000 11 C 2.734669 3.584949 2.118803 1.847404 2.704763 12 H 3.573836 4.416544 2.614004 2.076747 2.922577 13 H 2.604103 3.161086 2.208884 2.456489 2.552088 14 C 3.050131 4.000949 2.900264 2.479625 3.774648 15 H 3.212585 3.987815 3.460528 3.320129 4.338572 16 H 4.009466 5.019087 3.719887 3.032070 4.570529 11 12 13 14 15 11 C 0.000000 12 H 1.092605 0.000000 13 H 1.091772 1.848748 0.000000 14 C 1.373780 2.135885 2.116972 0.000000 15 H 2.108628 3.028592 2.381254 1.094068 0.000000 16 H 2.128723 2.438812 3.041674 1.094993 1.842840 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 1.040355 0.997774 -0.218846 2 1 0 1.591539 1.709662 -0.854044 3 6 0 -0.046267 1.426385 0.482398 4 1 0 -0.367290 2.476319 0.460582 5 1 0 -0.494950 0.819943 1.282018 6 6 0 1.430681 -0.362892 -0.227164 7 1 0 2.288308 -0.660805 -0.852736 8 6 0 0.743048 -1.306348 0.460063 9 1 0 -0.052845 -1.048459 1.174338 10 1 0 1.001983 -2.370794 0.420623 11 6 0 -1.229436 -0.996701 -0.248988 12 1 0 -1.839267 -1.691759 0.333065 13 1 0 -0.768209 -1.411330 -1.147497 14 6 0 -1.536772 0.342251 -0.244261 15 1 0 -1.370433 0.892346 -1.175234 16 1 0 -2.398495 0.682062 0.339668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687119 3.9657345 2.4469523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4952516763 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.146866244515 A.U. after 15 cycles Convg = 0.2729D-08 -V/T = 1.0068 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 0.005007345 0.016359661 0.012150681 2 1 0.000774748 0.000205840 0.001652715 3 6 -0.014633996 -0.005178980 -0.008741745 4 1 0.001881444 -0.000298777 -0.000269007 5 1 -0.024423240 0.013939211 -0.005492026 6 6 0.004480102 0.016229976 -0.013359541 7 1 0.000693556 0.000216283 -0.001650252 8 6 -0.013521701 -0.004147805 0.011728120 9 1 -0.024856568 0.013408490 0.006012276 10 1 0.002364429 -0.000511611 0.000153817 11 6 0.030262748 -0.025516312 -0.001037475 12 1 -0.008109519 0.002110920 0.005691483 13 1 0.008333716 -0.002446049 0.006539816 14 6 0.029990283 -0.023896807 -0.001466227 15 1 0.009084677 -0.001890627 -0.006520075 16 1 -0.007328025 0.001416586 -0.005392560 ------------------------------------------------------------------- Cartesian Forces: Max 0.030262748 RMS 0.011817252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020576210 RMS 0.005360580 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06193 0.00137 0.00342 0.00955 0.01408 Eigenvalues --- 0.01788 0.01797 0.01901 0.02077 0.02180 Eigenvalues --- 0.02535 0.02564 0.03037 0.04257 0.04464 Eigenvalues --- 0.04966 0.05415 0.06756 0.07431 0.08134 Eigenvalues --- 0.08913 0.09089 0.09593 0.10595 0.11227 Eigenvalues --- 0.11707 0.13285 0.15289 0.27145 0.28432 Eigenvalues --- 0.33384 0.34179 0.34563 0.35725 0.36874 Eigenvalues --- 0.36989 0.38399 0.41478 0.41655 0.79322 Eigenvalues --- 0.81013 0.88680 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A34 D6 1 0.52083 0.36315 -0.24890 -0.23971 -0.22840 D35 D2 D39 D42 A26 1 -0.20967 -0.19035 -0.18865 0.17857 -0.17755 RFO step: Lambda0=4.676765743D-04 Lambda=-2.82753209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02290595 RMS(Int)= 0.00059228 Iteration 2 RMS(Cart)= 0.00047419 RMS(Int)= 0.00028451 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00025 0.00000 -0.00068 -0.00068 2.08151 R2 2.57461 0.01885 0.00000 0.01527 0.01508 2.58969 R3 2.67504 -0.00529 0.00000 -0.00889 -0.00908 2.66596 R4 2.07517 0.00034 0.00000 -0.00031 -0.00031 2.07486 R5 2.07739 0.00282 0.00000 0.00022 0.00049 2.07788 R6 3.74385 0.01140 0.00000 0.04218 0.04211 3.78596 R7 4.13430 0.00961 0.00000 0.06948 0.06969 4.20399 R8 3.60691 0.02025 0.00000 0.16772 0.16744 3.77435 R9 2.08352 -0.00025 0.00000 -0.00088 -0.00088 2.08264 R10 2.56002 0.01922 0.00000 0.01698 0.01697 2.57699 R11 2.07882 0.00290 0.00000 -0.00302 -0.00212 2.07670 R12 2.07151 0.00022 0.00000 -0.00012 -0.00012 2.07139 R13 4.00396 0.01141 0.00000 0.01633 0.01592 4.01988 R14 4.17419 0.00926 0.00000 0.06011 0.06045 4.23464 R15 3.49109 0.02058 0.00000 0.18059 0.18036 3.67145 R16 2.06472 0.00521 0.00000 0.00472 0.00472 2.06945 R17 2.06315 0.00414 0.00000 0.00478 0.00465 2.06780 R18 2.59607 0.01938 0.00000 0.00767 0.00786 2.60392 R19 2.06749 0.00406 0.00000 0.00480 0.00471 2.07220 R20 2.06924 0.00534 0.00000 0.00474 0.00474 2.07398 A1 2.08568 0.00112 0.00000 0.00233 0.00236 2.08804 A2 2.07112 -0.00252 0.00000 -0.00089 -0.00088 2.07024 A3 2.12391 0.00134 0.00000 -0.00252 -0.00269 2.12122 A4 2.12201 -0.00069 0.00000 -0.00534 -0.00567 2.11634 A5 2.12512 0.00138 0.00000 -0.00195 -0.00232 2.12280 A6 1.81224 -0.00010 0.00000 -0.00791 -0.00793 1.80431 A7 1.58676 0.00206 0.00000 0.00170 0.00164 1.58839 A8 2.00708 -0.00175 0.00000 -0.00203 -0.00216 2.00492 A9 1.87128 -0.00022 0.00000 -0.01429 -0.01444 1.85684 A10 1.61220 -0.00243 0.00000 -0.02219 -0.02217 1.59004 A11 1.74105 0.00438 0.00000 0.05677 0.05685 1.79789 A12 2.06865 -0.00255 0.00000 -0.00047 -0.00054 2.06811 A13 2.12525 0.00142 0.00000 -0.00225 -0.00225 2.12300 A14 2.08804 0.00109 0.00000 0.00186 0.00178 2.08982 A15 2.13336 0.00170 0.00000 0.00016 -0.00035 2.13301 A16 2.13898 -0.00057 0.00000 -0.00638 -0.00697 2.13202 A17 1.77317 -0.00007 0.00000 -0.00367 -0.00369 1.76948 A18 1.58198 0.00219 0.00000 0.00283 0.00278 1.58477 A19 2.00634 -0.00154 0.00000 0.00118 0.00083 2.00717 A20 1.55949 0.00444 0.00000 0.07516 0.07520 1.63469 A21 1.92812 -0.00036 0.00000 -0.01886 -0.01902 1.90910 A22 1.66019 -0.00253 0.00000 -0.02716 -0.02718 1.63301 A23 1.82178 -0.00346 0.00000 -0.04372 -0.04385 1.77793 A24 1.92789 -0.00074 0.00000 -0.00142 -0.00162 1.92627 A25 1.49795 -0.00338 0.00000 -0.03737 -0.03727 1.46068 A26 1.93303 -0.00264 0.00000 0.01741 0.01639 1.94942 A27 1.73872 0.00103 0.00000 -0.00681 -0.00573 1.73299 A28 2.01819 -0.00424 0.00000 -0.00998 -0.00988 2.00831 A29 2.08670 0.00288 0.00000 0.01095 0.01045 2.09715 A30 2.05725 0.00373 0.00000 0.01182 0.01172 2.06897 A31 1.94583 -0.00114 0.00000 -0.00697 -0.00689 1.93893 A32 1.79943 -0.00311 0.00000 -0.03754 -0.03765 1.76178 A33 1.69569 0.00112 0.00000 -0.00064 -0.00018 1.69551 A34 2.06192 -0.00305 0.00000 0.00095 0.00055 2.06247 A35 1.49618 -0.00290 0.00000 -0.03113 -0.03114 1.46504 A36 2.04105 0.00388 0.00000 0.01387 0.01383 2.05488 A37 2.07186 0.00282 0.00000 0.01109 0.01055 2.08241 A38 2.00137 -0.00387 0.00000 -0.00720 -0.00728 1.99409 D1 -0.04025 -0.00067 0.00000 0.00209 0.00208 -0.03817 D2 -2.91267 0.00442 0.00000 0.04488 0.04501 -2.86766 D3 2.06480 -0.00149 0.00000 -0.02736 -0.02736 2.03744 D4 1.58899 -0.00229 0.00000 -0.02321 -0.02316 1.56583 D5 -3.10519 0.00041 0.00000 0.01891 0.01892 -3.08627 D6 0.30558 0.00550 0.00000 0.06170 0.06184 0.36742 D7 -1.00013 -0.00041 0.00000 -0.01054 -0.01053 -1.01066 D8 -1.47594 -0.00121 0.00000 -0.00639 -0.00633 -1.48228 D9 0.02326 -0.00001 0.00000 -0.00183 -0.00175 0.02150 D10 -3.06436 0.00099 0.00000 0.01659 0.01669 -3.04767 D11 3.08881 -0.00092 0.00000 -0.01838 -0.01828 3.07053 D12 0.00119 0.00008 0.00000 0.00004 0.00016 0.00136 D13 0.88182 -0.00094 0.00000 0.00894 0.00881 0.89063 D14 3.12345 -0.00029 0.00000 -0.00740 -0.00718 3.11627 D15 -3.13481 -0.00195 0.00000 -0.01055 -0.01066 3.13771 D16 -0.89319 -0.00130 0.00000 -0.02690 -0.02665 -0.91983 D17 -0.16458 -0.00555 0.00000 -0.07808 -0.07818 -0.24276 D18 3.08400 -0.00056 0.00000 -0.01845 -0.01847 3.06553 D19 0.92531 0.00036 0.00000 0.01487 0.01499 0.94030 D20 1.39990 0.00108 0.00000 0.01256 0.01252 1.41241 D21 3.03157 -0.00443 0.00000 -0.05939 -0.05944 2.97213 D22 -0.00303 0.00056 0.00000 0.00024 0.00027 -0.00276 D23 -2.16172 0.00149 0.00000 0.03356 0.03373 -2.12799 D24 -1.68714 0.00221 0.00000 0.03125 0.03126 -1.65588 D25 -3.07291 0.00049 0.00000 0.00736 0.00694 -3.06598 D26 -0.80863 0.00119 0.00000 -0.01044 -0.01065 -0.81928 D27 0.91471 0.00145 0.00000 0.02909 0.02890 0.94361 D28 -3.10419 0.00214 0.00000 0.01129 0.01131 -3.09287 D29 -0.03708 -0.00010 0.00000 0.00062 0.00089 -0.03619 D30 -0.56989 0.00061 0.00000 0.01486 0.01539 -0.55450 D31 1.64068 -0.00029 0.00000 0.02299 0.02348 1.66416 D32 -2.12378 0.00299 0.00000 0.04960 0.05013 -2.07365 D33 0.49420 -0.00049 0.00000 -0.00740 -0.00805 0.48615 D34 -0.03860 0.00022 0.00000 0.00684 0.00645 -0.03215 D35 2.17196 -0.00068 0.00000 0.01498 0.01454 2.18650 D36 -1.59249 0.00260 0.00000 0.04158 0.04119 -1.55130 D37 2.07628 -0.00332 0.00000 -0.05281 -0.05305 2.02323 D38 1.54347 -0.00261 0.00000 -0.03857 -0.03855 1.50492 D39 -2.52915 -0.00352 0.00000 -0.03043 -0.03046 -2.55960 D40 -0.01042 -0.00023 0.00000 -0.00383 -0.00381 -0.01423 D41 -1.59585 0.00019 0.00000 -0.02999 -0.03025 -1.62610 D42 -2.12865 0.00090 0.00000 -0.01575 -0.01575 -2.14440 D43 0.08191 0.00000 0.00000 -0.00761 -0.00765 0.07426 D44 2.60064 0.00328 0.00000 0.01899 0.01899 2.61963 Item Value Threshold Converged? Maximum Force 0.020576 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.112613 0.001800 NO RMS Displacement 0.022904 0.001200 NO Predicted change in Energy=-1.201504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165324 1.255498 -0.695746 2 1 0 0.780052 1.992932 -1.235725 3 6 0 -0.484516 0.272625 -1.395512 4 1 0 -0.434057 0.225064 -2.491289 5 1 0 -1.295587 -0.316631 -0.943863 6 6 0 0.159077 1.284273 0.714710 7 1 0 0.753925 2.057475 1.227453 8 6 0 -0.491887 0.335532 1.446679 9 1 0 -1.217756 -0.355854 0.996375 10 1 0 -0.444513 0.309139 2.541470 11 6 0 0.350331 -1.452572 0.660257 12 1 0 -0.224543 -2.222390 1.185762 13 1 0 1.227210 -1.080346 1.198661 14 6 0 0.357942 -1.413737 -0.717111 15 1 0 1.275627 -1.075593 -1.213054 16 1 0 -0.206109 -2.169091 -1.279066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101488 0.000000 3 C 1.370403 2.141056 0.000000 4 H 2.155232 2.485128 1.097968 0.000000 5 H 2.160420 3.118901 1.099566 1.852079 0.000000 6 C 1.410764 2.166104 2.427073 3.428142 2.725766 7 H 2.165251 2.464162 3.405785 4.312548 3.814641 8 C 2.422447 3.400014 2.842897 3.939941 2.604983 9 H 2.715261 3.806614 2.579487 3.621526 1.942194 10 H 3.427399 4.312994 3.937355 5.033472 3.641903 11 C 3.034241 3.956123 2.810598 3.655403 2.563709 12 H 3.973383 4.964046 3.599397 4.422062 3.051942 13 H 3.189443 3.946039 3.389730 4.252015 3.396788 14 C 2.676261 3.471675 2.003442 2.541779 1.997302 15 H 2.633319 3.108369 2.224654 2.499723 2.694370 16 H 3.493713 4.277479 2.460293 2.693218 2.175070 6 7 8 9 10 6 C 0.000000 7 H 1.102085 0.000000 8 C 1.363687 2.136631 0.000000 9 H 2.159866 3.124913 1.098942 0.000000 10 H 2.156910 2.493907 1.096134 1.851334 0.000000 11 C 2.744059 3.578411 2.127230 1.942848 2.697103 12 H 3.558896 4.390488 2.585057 2.122804 2.880100 13 H 2.639420 3.173444 2.240874 2.558059 2.555086 14 C 3.060868 3.998430 2.909319 2.556946 3.772345 15 H 3.245293 4.005541 3.491355 3.408307 4.355779 16 H 4.004276 5.006811 3.712747 3.080404 4.560149 11 12 13 14 15 11 C 0.000000 12 H 1.095105 0.000000 13 H 1.094234 1.847165 0.000000 14 C 1.377937 2.148053 2.130014 0.000000 15 H 2.123106 3.052862 2.412205 1.096561 0.000000 16 H 2.141028 2.465473 3.062499 1.097500 1.842725 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 1.065404 0.975034 -0.228295 2 1 0 1.615268 1.668553 -0.884007 3 6 0 -0.009823 1.429815 0.489385 4 1 0 -0.315084 2.483832 0.452003 5 1 0 -0.423921 0.858000 1.332354 6 6 0 1.423076 -0.389610 -0.236682 7 1 0 2.254740 -0.711188 -0.884381 8 6 0 0.715359 -1.318943 0.466964 9 1 0 -0.013921 -1.038159 1.239613 10 1 0 0.942348 -2.389879 0.411457 11 6 0 -1.257296 -0.977174 -0.252017 12 1 0 -1.844522 -1.664430 0.366126 13 1 0 -0.826812 -1.419104 -1.155748 14 6 0 -1.541733 0.371084 -0.249615 15 1 0 -1.388468 0.926650 -1.182515 16 1 0 -2.369551 0.744492 0.366657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294021 3.9231919 2.4375867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0951582968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.134716038341 A.U. after 14 cycles Convg = 0.4680D-08 -V/T = 1.0063 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 0.002001306 0.009646981 0.008189035 2 1 0.000606111 -0.000034789 0.001016413 3 6 -0.010276648 -0.003538757 -0.003637333 4 1 0.001884076 -0.000300234 -0.000221524 5 1 -0.018696450 0.011577845 -0.004467833 6 6 0.001243575 0.009519645 -0.008677404 7 1 0.000609218 -0.000069579 -0.000991514 8 6 -0.008828291 -0.003376400 0.005035570 9 1 -0.020067689 0.011728272 0.004872267 10 1 0.002338368 -0.000522693 0.000073976 11 6 0.024684472 -0.018226009 -0.001612130 12 1 -0.006618265 0.002984500 0.003175486 13 1 0.006462780 -0.002322211 0.004162837 14 6 0.023818204 -0.017562214 0.000098734 15 1 0.006713828 -0.001658716 -0.004105191 16 1 -0.005874595 0.002154359 -0.002911388 ------------------------------------------------------------------- Cartesian Forces: Max 0.024684472 RMS 0.008799701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016374007 RMS 0.003653218 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06206 0.00210 0.00348 0.00960 0.01408 Eigenvalues --- 0.01790 0.01805 0.01889 0.02075 0.02177 Eigenvalues --- 0.02493 0.02550 0.02919 0.04253 0.04364 Eigenvalues --- 0.04957 0.05375 0.06745 0.07415 0.08102 Eigenvalues --- 0.08857 0.09077 0.09584 0.10553 0.11203 Eigenvalues --- 0.11690 0.13193 0.15249 0.26935 0.28298 Eigenvalues --- 0.33310 0.34164 0.34549 0.35719 0.36860 Eigenvalues --- 0.36976 0.38285 0.41460 0.41655 0.79297 Eigenvalues --- 0.80994 0.88668 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A34 D6 1 0.52020 0.36267 -0.25200 -0.23366 -0.23118 D35 D2 D39 D31 D42 1 -0.20795 -0.19325 -0.18968 -0.17683 0.17597 RFO step: Lambda0=6.152641495D-05 Lambda=-2.11560441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.02245945 RMS(Int)= 0.00057081 Iteration 2 RMS(Cart)= 0.00047364 RMS(Int)= 0.00026354 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08151 -0.00018 0.00000 -0.00008 -0.00008 2.08143 R2 2.58969 0.01035 0.00000 0.00836 0.00815 2.59783 R3 2.66596 -0.00466 0.00000 -0.00845 -0.00862 2.65733 R4 2.07486 0.00032 0.00000 0.00008 0.00008 2.07494 R5 2.07788 0.00152 0.00000 -0.00081 -0.00077 2.07711 R6 3.78596 0.00746 0.00000 0.05975 0.05975 3.84571 R7 4.20399 0.00720 0.00000 0.07016 0.07029 4.27428 R8 3.77435 0.01569 0.00000 0.15953 0.15936 3.93371 R9 2.08264 -0.00018 0.00000 -0.00031 -0.00031 2.08233 R10 2.57699 0.01026 0.00000 0.01104 0.01108 2.58807 R11 2.07670 0.00166 0.00000 -0.00192 -0.00107 2.07563 R12 2.07139 0.00019 0.00000 0.00037 0.00037 2.07176 R13 4.01988 0.00712 0.00000 0.01786 0.01761 4.03749 R14 4.23464 0.00689 0.00000 0.06040 0.06076 4.29540 R15 3.67145 0.01637 0.00000 0.18644 0.18612 3.85757 R16 2.06945 0.00290 0.00000 0.00262 0.00262 2.07207 R17 2.06780 0.00236 0.00000 0.00295 0.00279 2.07059 R18 2.60392 0.01070 0.00000 0.00216 0.00233 2.60625 R19 2.07220 0.00234 0.00000 0.00310 0.00304 2.07524 R20 2.07398 0.00303 0.00000 0.00258 0.00258 2.07656 A1 2.08804 0.00060 0.00000 0.00156 0.00161 2.08965 A2 2.07024 -0.00158 0.00000 -0.00133 -0.00130 2.06894 A3 2.12122 0.00092 0.00000 -0.00142 -0.00159 2.11962 A4 2.11634 -0.00045 0.00000 -0.00342 -0.00366 2.11268 A5 2.12280 0.00062 0.00000 -0.00252 -0.00270 2.12010 A6 1.80431 -0.00037 0.00000 -0.01183 -0.01186 1.79245 A7 1.58839 0.00106 0.00000 -0.00186 -0.00195 1.58644 A8 2.00492 -0.00114 0.00000 -0.00130 -0.00127 2.00366 A9 1.85684 -0.00046 0.00000 -0.01289 -0.01302 1.84382 A10 1.59004 -0.00181 0.00000 -0.01922 -0.01919 1.57085 A11 1.79789 0.00389 0.00000 0.04518 0.04528 1.84318 A12 2.06811 -0.00162 0.00000 -0.00121 -0.00131 2.06680 A13 2.12300 0.00102 0.00000 -0.00044 -0.00036 2.12264 A14 2.08982 0.00054 0.00000 0.00054 0.00043 2.09024 A15 2.13301 0.00090 0.00000 -0.00144 -0.00183 2.13118 A16 2.13202 -0.00042 0.00000 -0.00651 -0.00716 2.12486 A17 1.76948 -0.00030 0.00000 -0.00569 -0.00578 1.76369 A18 1.58477 0.00114 0.00000 -0.00073 -0.00081 1.58396 A19 2.00717 -0.00101 0.00000 0.00057 0.00031 2.00748 A20 1.63469 0.00428 0.00000 0.07728 0.07737 1.71206 A21 1.90910 -0.00066 0.00000 -0.02258 -0.02278 1.88632 A22 1.63301 -0.00201 0.00000 -0.02912 -0.02918 1.60383 A23 1.77793 -0.00281 0.00000 -0.04497 -0.04514 1.73279 A24 1.92627 -0.00060 0.00000 -0.00167 -0.00191 1.92436 A25 1.46068 -0.00266 0.00000 -0.03847 -0.03843 1.42225 A26 1.94942 -0.00130 0.00000 0.01423 0.01325 1.96266 A27 1.73299 0.00051 0.00000 -0.00558 -0.00458 1.72840 A28 2.00831 -0.00251 0.00000 -0.00388 -0.00377 2.00455 A29 2.09715 0.00178 0.00000 0.00664 0.00605 2.10319 A30 2.06897 0.00227 0.00000 0.01061 0.01054 2.07951 A31 1.93893 -0.00090 0.00000 -0.00669 -0.00653 1.93241 A32 1.76178 -0.00247 0.00000 -0.03607 -0.03620 1.72557 A33 1.69551 0.00064 0.00000 0.00223 0.00243 1.69794 A34 2.06247 -0.00177 0.00000 -0.00874 -0.00886 2.05361 A35 1.46504 -0.00224 0.00000 -0.03102 -0.03107 1.43397 A36 2.05488 0.00233 0.00000 0.01334 0.01329 2.06817 A37 2.08241 0.00173 0.00000 0.00755 0.00698 2.08939 A38 1.99409 -0.00223 0.00000 -0.00064 -0.00082 1.99326 D1 -0.03817 -0.00037 0.00000 0.00500 0.00500 -0.03317 D2 -2.86766 0.00358 0.00000 0.03334 0.03344 -2.83422 D3 2.03744 -0.00156 0.00000 -0.02381 -0.02374 2.01370 D4 1.56583 -0.00186 0.00000 -0.01875 -0.01872 1.54711 D5 -3.08627 0.00056 0.00000 0.02010 0.02011 -3.06616 D6 0.36742 0.00451 0.00000 0.04843 0.04854 0.41596 D7 -1.01066 -0.00063 0.00000 -0.00872 -0.00864 -1.01930 D8 -1.48228 -0.00093 0.00000 -0.00366 -0.00361 -1.48589 D9 0.02150 -0.00007 0.00000 -0.00365 -0.00357 0.01794 D10 -3.04767 0.00083 0.00000 0.01400 0.01413 -3.03355 D11 3.07053 -0.00088 0.00000 -0.01844 -0.01834 3.05219 D12 0.00136 0.00001 0.00000 -0.00079 -0.00065 0.00071 D13 0.89063 -0.00048 0.00000 0.00572 0.00551 0.89614 D14 3.11627 -0.00045 0.00000 -0.01174 -0.01163 3.10464 D15 3.13771 -0.00147 0.00000 -0.01199 -0.01203 3.12568 D16 -0.91983 -0.00144 0.00000 -0.02944 -0.02916 -0.94900 D17 -0.24276 -0.00488 0.00000 -0.07509 -0.07521 -0.31797 D18 3.06553 -0.00072 0.00000 -0.01950 -0.01951 3.04602 D19 0.94030 0.00068 0.00000 0.01968 0.01979 0.96009 D20 1.41241 0.00097 0.00000 0.01584 0.01581 1.42822 D21 2.97213 -0.00389 0.00000 -0.05715 -0.05721 2.91492 D22 -0.00276 0.00027 0.00000 -0.00156 -0.00151 -0.00428 D23 -2.12799 0.00167 0.00000 0.03762 0.03779 -2.09020 D24 -1.65588 0.00196 0.00000 0.03378 0.03380 -1.62208 D25 -3.06598 0.00053 0.00000 0.00825 0.00784 -3.05814 D26 -0.81928 0.00052 0.00000 -0.01366 -0.01382 -0.83310 D27 0.94361 0.00159 0.00000 0.03235 0.03207 0.97568 D28 -3.09287 0.00159 0.00000 0.01044 0.01041 -3.08247 D29 -0.03619 -0.00004 0.00000 0.00402 0.00435 -0.03184 D30 -0.55450 0.00075 0.00000 0.01914 0.01951 -0.53499 D31 1.66416 0.00030 0.00000 0.01722 0.01763 1.68178 D32 -2.07365 0.00280 0.00000 0.05288 0.05334 -2.02031 D33 0.48615 -0.00055 0.00000 -0.00697 -0.00749 0.47866 D34 -0.03215 0.00024 0.00000 0.00815 0.00766 -0.02449 D35 2.18650 -0.00021 0.00000 0.00623 0.00578 2.19228 D36 -1.55130 0.00229 0.00000 0.04189 0.04150 -1.50981 D37 2.02323 -0.00310 0.00000 -0.05406 -0.05416 1.96907 D38 1.50492 -0.00231 0.00000 -0.03894 -0.03900 1.46592 D39 -2.55960 -0.00276 0.00000 -0.04085 -0.04089 -2.60049 D40 -0.01423 -0.00026 0.00000 -0.00520 -0.00517 -0.01940 D41 -1.62610 -0.00047 0.00000 -0.02617 -0.02630 -1.65239 D42 -2.14440 0.00031 0.00000 -0.01105 -0.01114 -2.15554 D43 0.07426 -0.00014 0.00000 -0.01297 -0.01302 0.06123 D44 2.61963 0.00236 0.00000 0.02269 0.02269 2.64232 Item Value Threshold Converged? Maximum Force 0.016374 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.112804 0.001800 NO RMS Displacement 0.022478 0.001200 NO Predicted change in Energy=-9.185795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155439 1.258460 -0.695137 2 1 0 0.780264 1.989975 -1.231480 3 6 0 -0.497345 0.273990 -1.398365 4 1 0 -0.431745 0.221747 -2.493167 5 1 0 -1.336115 -0.284636 -0.959552 6 6 0 0.151178 1.281335 0.710870 7 1 0 0.760416 2.042195 1.224827 8 6 0 -0.501604 0.325201 1.442542 9 1 0 -1.277449 -0.316857 1.004075 10 1 0 -0.433676 0.289486 2.536180 11 6 0 0.380322 -1.458695 0.664883 12 1 0 -0.221685 -2.201888 1.201116 13 1 0 1.257664 -1.095468 1.211619 14 6 0 0.387161 -1.426189 -0.713885 15 1 0 1.298780 -1.089841 -1.225543 16 1 0 -0.201085 -2.162492 -1.278981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101446 0.000000 3 C 1.374714 2.145866 0.000000 4 H 2.156958 2.487458 1.098009 0.000000 5 H 2.162359 3.118791 1.099161 1.851023 0.000000 6 C 1.406199 2.161167 2.425737 3.424672 2.730314 7 H 2.160209 2.456943 3.404358 4.307988 3.818520 8 C 2.423293 3.400743 2.841372 3.937688 2.615027 9 H 2.724355 3.814887 2.594105 3.638133 1.964767 10 H 3.424526 4.308199 3.935091 5.029803 3.655702 11 C 3.046828 3.955941 2.833635 3.668326 2.638818 12 H 3.963837 4.949054 3.600453 4.423331 3.096175 13 H 3.223600 3.964417 3.430377 4.279556 3.478379 14 C 2.694696 3.477444 2.035061 2.559716 2.081629 15 H 2.665160 3.123165 2.261850 2.514330 2.767992 16 H 3.488681 4.267116 2.457329 2.685526 2.217357 6 7 8 9 10 6 C 0.000000 7 H 1.101922 0.000000 8 C 1.369547 2.141999 0.000000 9 H 2.163599 3.125180 1.098375 0.000000 10 H 2.158142 2.493489 1.096327 1.851203 0.000000 11 C 2.749980 3.565703 2.136547 2.041336 2.687096 12 H 3.537260 4.356297 2.553981 2.169517 2.834481 13 H 2.669130 3.176847 2.273026 2.660096 2.556011 14 C 3.068599 3.990942 2.916753 2.636841 3.765666 15 H 3.269428 4.012954 3.516020 3.493659 4.365146 16 H 3.992936 4.987277 3.699407 3.126862 4.541117 11 12 13 14 15 11 C 0.000000 12 H 1.096492 0.000000 13 H 1.095711 1.847362 0.000000 14 C 1.379168 2.153980 2.138859 0.000000 15 H 2.133852 3.071992 2.437515 1.098168 0.000000 16 H 2.147549 2.480495 3.077267 1.098867 1.844731 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 1.104971 0.932757 -0.239589 2 1 0 1.664298 1.596513 -0.917649 3 6 0 0.057721 1.435173 0.495723 4 1 0 -0.213225 2.497893 0.442451 5 1 0 -0.334494 0.902815 1.373742 6 6 0 1.403266 -0.441418 -0.247319 7 1 0 2.198403 -0.801673 -0.919782 8 6 0 0.664969 -1.340476 0.475364 9 1 0 0.014179 -1.029498 1.303732 10 1 0 0.838951 -2.420467 0.402672 11 6 0 -1.302002 -0.935247 -0.253777 12 1 0 -1.874605 -1.601385 0.402485 13 1 0 -0.910677 -1.407922 -1.161535 14 6 0 -1.541044 0.423047 -0.253291 15 1 0 -1.386213 0.982638 -1.185417 16 1 0 -2.323900 0.838073 0.396631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4911487 3.8831964 2.4293352 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7483432143 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.125478876947 A.U. after 14 cycles Convg = 0.4245D-08 -V/T = 1.0059 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 0.000080476 0.004778198 0.002829527 2 1 0.000522286 -0.000208322 0.000557479 3 6 -0.007509982 -0.000167033 -0.001409108 4 1 0.001860456 -0.000414771 -0.000036967 5 1 -0.013742102 0.008517664 -0.003388314 6 6 -0.000710474 0.004936671 -0.002754340 7 1 0.000607013 -0.000264902 -0.000505727 8 6 -0.005899022 -0.001414843 0.001102793 9 1 -0.015102939 0.009373854 0.003856152 10 1 0.002112111 -0.000550629 0.000009118 11 6 0.019375274 -0.013119900 -0.002679737 12 1 -0.005288232 0.003085266 0.001689364 13 1 0.004923971 -0.001863392 0.002640096 14 6 0.018898933 -0.014063196 0.002041348 15 1 0.004573833 -0.001207258 -0.002441663 16 1 -0.004701604 0.002582592 -0.001510020 ------------------------------------------------------------------- Cartesian Forces: Max 0.019375274 RMS 0.006489438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012437383 RMS 0.002477095 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06188 0.00285 0.00376 0.00963 0.01403 Eigenvalues --- 0.01693 0.01793 0.01884 0.02073 0.02171 Eigenvalues --- 0.02478 0.02547 0.02835 0.04235 0.04297 Eigenvalues --- 0.04946 0.05364 0.06731 0.07399 0.08066 Eigenvalues --- 0.08796 0.09051 0.09574 0.10508 0.11180 Eigenvalues --- 0.11669 0.13110 0.15202 0.26712 0.28112 Eigenvalues --- 0.33301 0.34149 0.34533 0.35712 0.36848 Eigenvalues --- 0.36961 0.38281 0.41460 0.41654 0.79273 Eigenvalues --- 0.80971 0.88661 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A34 D6 1 0.52707 0.36512 -0.24935 -0.22960 -0.22803 D35 D39 D2 D31 D42 1 -0.20586 -0.19619 -0.19213 -0.17917 0.17291 RFO step: Lambda0=1.201336887D-04 Lambda=-1.50039022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.02366901 RMS(Int)= 0.00062806 Iteration 2 RMS(Cart)= 0.00054216 RMS(Int)= 0.00028887 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00028887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08143 -0.00011 0.00000 -0.00015 -0.00015 2.08129 R2 2.59783 0.00448 0.00000 0.00471 0.00450 2.60233 R3 2.65733 -0.00153 0.00000 -0.00356 -0.00376 2.65357 R4 2.07494 0.00017 0.00000 0.00031 0.00031 2.07525 R5 2.07711 0.00106 0.00000 0.00070 0.00084 2.07796 R6 3.84571 0.00554 0.00000 0.05064 0.05067 3.89638 R7 4.27428 0.00538 0.00000 0.07169 0.07181 4.34608 R8 3.93371 0.01178 0.00000 0.15733 0.15710 4.09081 R9 2.08233 -0.00008 0.00000 -0.00030 -0.00030 2.08203 R10 2.58807 0.00416 0.00000 0.00725 0.00726 2.59533 R11 2.07563 0.00100 0.00000 -0.00024 0.00068 2.07631 R12 2.07176 0.00016 0.00000 0.00088 0.00088 2.07264 R13 4.03749 0.00472 0.00000 0.00527 0.00513 4.04262 R14 4.29540 0.00512 0.00000 0.06183 0.06220 4.35759 R15 3.85757 0.01244 0.00000 0.18431 0.18384 4.04141 R16 2.07207 0.00164 0.00000 0.00196 0.00196 2.07403 R17 2.07059 0.00141 0.00000 0.00198 0.00181 2.07240 R18 2.60625 0.00489 0.00000 0.00084 0.00103 2.60728 R19 2.07524 0.00115 0.00000 0.00132 0.00125 2.07649 R20 2.07656 0.00156 0.00000 0.00137 0.00137 2.07792 A1 2.08965 0.00027 0.00000 0.00121 0.00120 2.09086 A2 2.06894 -0.00088 0.00000 -0.00075 -0.00078 2.06816 A3 2.11962 0.00054 0.00000 -0.00215 -0.00227 2.11736 A4 2.11268 -0.00027 0.00000 -0.00383 -0.00417 2.10851 A5 2.12010 0.00035 0.00000 -0.00086 -0.00093 2.11917 A6 1.79245 -0.00055 0.00000 -0.01466 -0.01476 1.77769 A7 1.58644 0.00044 0.00000 -0.00558 -0.00569 1.58075 A8 2.00366 -0.00073 0.00000 -0.00183 -0.00171 2.00195 A9 1.84382 -0.00055 0.00000 -0.01699 -0.01716 1.82666 A10 1.57085 -0.00134 0.00000 -0.02260 -0.02259 1.54826 A11 1.84318 0.00282 0.00000 0.04774 0.04784 1.89102 A12 2.06680 -0.00087 0.00000 -0.00024 -0.00038 2.06642 A13 2.12264 0.00058 0.00000 -0.00185 -0.00175 2.12089 A14 2.09024 0.00022 0.00000 0.00049 0.00034 2.09059 A15 2.13118 0.00046 0.00000 -0.00205 -0.00242 2.12875 A16 2.12486 -0.00036 0.00000 -0.00714 -0.00787 2.11698 A17 1.76369 -0.00036 0.00000 -0.00732 -0.00752 1.75617 A18 1.58396 0.00048 0.00000 -0.00375 -0.00380 1.58016 A19 2.00748 -0.00063 0.00000 -0.00059 -0.00080 2.00668 A20 1.71206 0.00354 0.00000 0.08225 0.08233 1.79439 A21 1.88632 -0.00076 0.00000 -0.02657 -0.02682 1.85949 A22 1.60383 -0.00156 0.00000 -0.03203 -0.03214 1.57169 A23 1.73279 -0.00231 0.00000 -0.04596 -0.04625 1.68654 A24 1.92436 -0.00028 0.00000 -0.00128 -0.00155 1.92281 A25 1.42225 -0.00210 0.00000 -0.04023 -0.04024 1.38201 A26 1.96266 -0.00074 0.00000 0.01968 0.01860 1.98127 A27 1.72840 0.00039 0.00000 -0.00403 -0.00300 1.72540 A28 2.00455 -0.00136 0.00000 -0.00039 -0.00015 2.00439 A29 2.10319 0.00097 0.00000 0.00298 0.00241 2.10560 A30 2.07951 0.00139 0.00000 0.00732 0.00729 2.08679 A31 1.93241 -0.00053 0.00000 -0.00552 -0.00536 1.92705 A32 1.72557 -0.00208 0.00000 -0.03963 -0.03985 1.68573 A33 1.69794 0.00052 0.00000 0.00323 0.00348 1.70142 A34 2.05361 -0.00120 0.00000 -0.00258 -0.00280 2.05080 A35 1.43397 -0.00190 0.00000 -0.03616 -0.03619 1.39778 A36 2.06817 0.00147 0.00000 0.01035 0.01032 2.07849 A37 2.08939 0.00109 0.00000 0.00545 0.00486 2.09425 A38 1.99326 -0.00128 0.00000 0.00169 0.00162 1.99488 D1 -0.03317 -0.00003 0.00000 0.00790 0.00788 -0.02529 D2 -2.83422 0.00240 0.00000 0.03126 0.03139 -2.80284 D3 2.01370 -0.00133 0.00000 -0.02792 -0.02785 1.98585 D4 1.54711 -0.00133 0.00000 -0.02192 -0.02191 1.52520 D5 -3.06616 0.00081 0.00000 0.02638 0.02638 -3.03978 D6 0.41596 0.00324 0.00000 0.04975 0.04989 0.46586 D7 -1.01930 -0.00049 0.00000 -0.00943 -0.00934 -1.02864 D8 -1.48589 -0.00049 0.00000 -0.00344 -0.00340 -1.48929 D9 0.01794 -0.00006 0.00000 -0.00294 -0.00286 0.01507 D10 -3.03355 0.00078 0.00000 0.01753 0.01764 -3.01590 D11 3.05219 -0.00082 0.00000 -0.02109 -0.02101 3.03117 D12 0.00071 0.00002 0.00000 -0.00063 -0.00050 0.00020 D13 0.89614 -0.00023 0.00000 0.00729 0.00706 0.90320 D14 3.10464 -0.00043 0.00000 -0.01219 -0.01209 3.09256 D15 3.12568 -0.00111 0.00000 -0.01340 -0.01336 3.11233 D16 -0.94900 -0.00131 0.00000 -0.03288 -0.03251 -0.98150 D17 -0.31797 -0.00385 0.00000 -0.07793 -0.07811 -0.39608 D18 3.04602 -0.00084 0.00000 -0.02326 -0.02324 3.02278 D19 0.96009 0.00067 0.00000 0.02165 0.02178 0.98188 D20 1.42822 0.00071 0.00000 0.01706 0.01702 1.44524 D21 2.91492 -0.00295 0.00000 -0.05716 -0.05729 2.85764 D22 -0.00428 0.00006 0.00000 -0.00248 -0.00242 -0.00669 D23 -2.09020 0.00157 0.00000 0.04242 0.04261 -2.04760 D24 -1.62208 0.00161 0.00000 0.03783 0.03784 -1.58423 D25 -3.05814 0.00041 0.00000 0.00810 0.00771 -3.05042 D26 -0.83310 0.00005 0.00000 -0.01617 -0.01631 -0.84940 D27 0.97568 0.00143 0.00000 0.03435 0.03401 1.00969 D28 -3.08247 0.00107 0.00000 0.01008 0.00999 -3.07248 D29 -0.03184 0.00004 0.00000 0.00417 0.00451 -0.02733 D30 -0.53499 0.00070 0.00000 0.01815 0.01863 -0.51636 D31 1.68178 0.00041 0.00000 0.02326 0.02375 1.70554 D32 -2.02031 0.00251 0.00000 0.05764 0.05814 -1.96217 D33 0.47866 -0.00052 0.00000 -0.00768 -0.00830 0.47035 D34 -0.02449 0.00013 0.00000 0.00629 0.00581 -0.01868 D35 2.19228 -0.00015 0.00000 0.01141 0.01094 2.20322 D36 -1.50981 0.00194 0.00000 0.04578 0.04532 -1.46448 D37 1.96907 -0.00263 0.00000 -0.05659 -0.05670 1.91236 D38 1.46592 -0.00198 0.00000 -0.04262 -0.04259 1.42333 D39 -2.60049 -0.00226 0.00000 -0.03750 -0.03746 -2.63795 D40 -0.01940 -0.00017 0.00000 -0.00312 -0.00308 -0.02247 D41 -1.65239 -0.00064 0.00000 -0.03346 -0.03367 -1.68606 D42 -2.15554 0.00002 0.00000 -0.01949 -0.01955 -2.17509 D43 0.06123 -0.00027 0.00000 -0.01437 -0.01443 0.04681 D44 2.64232 0.00183 0.00000 0.02001 0.01996 2.66228 Item Value Threshold Converged? Maximum Force 0.012437 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.114830 0.001800 NO RMS Displacement 0.023727 0.001200 NO Predicted change in Energy=-6.759867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144160 1.258288 -0.695882 2 1 0 0.781790 1.980805 -1.229184 3 6 0 -0.512056 0.273964 -1.400777 4 1 0 -0.427060 0.213271 -2.493974 5 1 0 -1.379197 -0.253161 -0.977292 6 6 0 0.142267 1.275102 0.708227 7 1 0 0.768236 2.020660 1.224157 8 6 0 -0.512505 0.312539 1.436887 9 1 0 -1.338214 -0.276056 1.013827 10 1 0 -0.421354 0.264262 2.528822 11 6 0 0.410280 -1.458467 0.669786 12 1 0 -0.219216 -2.174863 1.212997 13 1 0 1.290980 -1.108159 1.221448 14 6 0 0.416318 -1.432442 -0.709668 15 1 0 1.323616 -1.101434 -1.233762 16 1 0 -0.197525 -2.147985 -1.275612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101369 0.000000 3 C 1.377095 2.148671 0.000000 4 H 2.156730 2.487004 1.098174 0.000000 5 H 2.164321 3.118320 1.099607 1.850527 0.000000 6 C 1.404211 2.158835 2.424523 3.421360 2.737045 7 H 2.158062 2.453701 3.402995 4.303473 3.824671 8 C 2.423706 3.400918 2.837926 3.933042 2.626677 9 H 2.733998 3.823472 2.610627 3.657090 1.991672 10 H 3.421492 4.303101 3.930658 5.023058 3.671243 11 C 3.052315 3.946226 2.852937 3.674945 2.714379 12 H 3.944918 4.922990 3.593650 4.414523 3.136217 13 H 3.254446 3.975747 3.469476 4.301418 3.563050 14 C 2.704494 3.471847 2.061876 2.569709 2.164763 15 H 2.692344 3.129504 2.299849 2.526153 2.844388 16 H 3.472107 4.243598 2.445492 2.666950 2.252932 6 7 8 9 10 6 C 0.000000 7 H 1.101761 0.000000 8 C 1.373390 2.145514 0.000000 9 H 2.165942 3.123504 1.098736 0.000000 10 H 2.157320 2.490424 1.096796 1.851428 0.000000 11 C 2.746946 3.541156 2.139262 2.138619 2.667476 12 H 3.505384 4.310174 2.514620 2.212983 2.778774 13 H 2.694971 3.172188 2.305939 2.765532 2.554379 14 C 3.068603 3.973341 2.918111 2.717728 3.750775 15 H 3.288590 4.012142 3.535962 3.580257 4.366587 16 H 3.970970 4.955718 3.675737 3.169672 4.510294 11 12 13 14 15 11 C 0.000000 12 H 1.097527 0.000000 13 H 1.096668 1.848952 0.000000 14 C 1.379712 2.156787 2.144621 0.000000 15 H 2.141296 3.085321 2.455436 1.098831 0.000000 16 H 2.151612 2.488849 3.087425 1.099590 1.846859 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 1.136078 0.893437 -0.251609 2 1 0 1.696578 1.529237 -0.954897 3 6 0 0.120233 1.437516 0.502331 4 1 0 -0.124399 2.505601 0.429281 5 1 0 -0.243555 0.944137 1.415222 6 6 0 1.379687 -0.489464 -0.258483 7 1 0 2.133521 -0.885245 -0.957746 8 6 0 0.616739 -1.356584 0.484626 9 1 0 0.051706 -1.024928 1.366648 10 1 0 0.736822 -2.442945 0.393184 11 6 0 -1.337091 -0.895431 -0.254514 12 1 0 -1.890778 -1.540113 0.440023 13 1 0 -0.990670 -1.393041 -1.168330 14 6 0 -1.535058 0.470003 -0.256129 15 1 0 -1.384056 1.030589 -1.189067 16 1 0 -2.268696 0.919849 0.428351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552088 3.8624706 2.4301793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5111202236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.118718917134 A.U. after 13 cycles Convg = 0.4889D-08 -V/T = 1.0055 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 -0.000631056 0.002189535 0.001462526 2 1 0.000408372 -0.000212403 0.000304851 3 6 -0.005584085 0.000920766 -0.000496526 4 1 0.001563595 -0.000385045 0.000031357 5 1 -0.009082244 0.005897290 -0.002446799 6 6 -0.001300300 0.002457434 -0.001081920 7 1 0.000584737 -0.000338100 -0.000280512 8 6 -0.004274801 -0.000680329 -0.000681054 9 1 -0.010219010 0.006889075 0.002910447 10 1 0.001708995 -0.000564752 -0.000045459 11 6 0.013753816 -0.008568724 -0.002347395 12 1 -0.003859686 0.002626246 0.000758596 13 1 0.003728388 -0.001451367 0.001663222 14 6 0.013590286 -0.010367563 0.002268638 15 1 0.003133173 -0.000754413 -0.001390882 16 1 -0.003520180 0.002342351 -0.000629090 ------------------------------------------------------------------- Cartesian Forces: Max 0.013753816 RMS 0.004553300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008618275 RMS 0.001661593 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06145 0.00304 0.00410 0.00968 0.01402 Eigenvalues --- 0.01646 0.01791 0.01887 0.02070 0.02165 Eigenvalues --- 0.02477 0.02537 0.02803 0.04211 0.04272 Eigenvalues --- 0.04932 0.05348 0.06713 0.07376 0.08024 Eigenvalues --- 0.08725 0.09024 0.09561 0.10450 0.11151 Eigenvalues --- 0.11637 0.13020 0.15141 0.26433 0.27858 Eigenvalues --- 0.33282 0.34125 0.34510 0.35704 0.36834 Eigenvalues --- 0.36942 0.38274 0.41458 0.41653 0.79249 Eigenvalues --- 0.80945 0.88661 Eigenvectors required to have negative eigenvalues: R6 R13 A11 D6 A34 1 0.53167 0.36571 -0.24750 -0.22641 -0.22538 D35 D39 D2 D31 D42 1 -0.20378 -0.20138 -0.19219 -0.18164 0.16966 RFO step: Lambda0=9.281146255D-05 Lambda=-9.28491308D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02518339 RMS(Int)= 0.00069385 Iteration 2 RMS(Cart)= 0.00062002 RMS(Int)= 0.00032363 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00032363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08129 -0.00005 0.00000 0.00023 0.00023 2.08151 R2 2.60233 0.00169 0.00000 0.00251 0.00227 2.60460 R3 2.65357 -0.00101 0.00000 -0.00561 -0.00582 2.64775 R4 2.07525 0.00011 0.00000 0.00033 0.00033 2.07557 R5 2.07796 0.00046 0.00000 0.00016 0.00029 2.07824 R6 3.89638 0.00382 0.00000 0.05077 0.05084 3.94722 R7 4.34608 0.00383 0.00000 0.07422 0.07428 4.42037 R8 4.09081 0.00809 0.00000 0.14979 0.14958 4.24039 R9 2.08203 -0.00003 0.00000 -0.00004 -0.00004 2.08199 R10 2.59533 0.00133 0.00000 0.00594 0.00596 2.60129 R11 2.07631 0.00036 0.00000 0.00085 0.00188 2.07819 R12 2.07264 0.00012 0.00000 0.00116 0.00116 2.07381 R13 4.04262 0.00285 0.00000 -0.00927 -0.00924 4.03338 R14 4.35759 0.00366 0.00000 0.06526 0.06562 4.42321 R15 4.04141 0.00862 0.00000 0.18109 0.18044 4.22185 R16 2.07403 0.00087 0.00000 0.00168 0.00168 2.07570 R17 2.07240 0.00090 0.00000 0.00175 0.00159 2.07399 R18 2.60728 0.00190 0.00000 0.00083 0.00104 2.60832 R19 2.07649 0.00060 0.00000 0.00064 0.00059 2.07708 R20 2.07792 0.00076 0.00000 0.00061 0.00061 2.07853 A1 2.09086 0.00008 0.00000 0.00005 0.00002 2.09088 A2 2.06816 -0.00054 0.00000 -0.00067 -0.00073 2.06743 A3 2.11736 0.00039 0.00000 -0.00153 -0.00161 2.11575 A4 2.10851 -0.00012 0.00000 -0.00355 -0.00393 2.10458 A5 2.11917 0.00014 0.00000 -0.00057 -0.00055 2.11862 A6 1.77769 -0.00056 0.00000 -0.01777 -0.01789 1.75980 A7 1.58075 0.00011 0.00000 -0.00780 -0.00794 1.57281 A8 2.00195 -0.00042 0.00000 -0.00056 -0.00037 2.00158 A9 1.82666 -0.00049 0.00000 -0.01786 -0.01805 1.80861 A10 1.54826 -0.00094 0.00000 -0.02346 -0.02345 1.52481 A11 1.89102 0.00192 0.00000 0.04396 0.04406 1.93508 A12 2.06642 -0.00052 0.00000 -0.00013 -0.00032 2.06610 A13 2.12089 0.00039 0.00000 -0.00155 -0.00140 2.11949 A14 2.09059 0.00006 0.00000 -0.00055 -0.00076 2.08982 A15 2.12875 0.00018 0.00000 -0.00318 -0.00352 2.12523 A16 2.11698 -0.00022 0.00000 -0.00780 -0.00866 2.10832 A17 1.75617 -0.00034 0.00000 -0.00857 -0.00889 1.74729 A18 1.58016 0.00016 0.00000 -0.00572 -0.00571 1.57445 A19 2.00668 -0.00040 0.00000 -0.00109 -0.00123 2.00545 A20 1.79439 0.00269 0.00000 0.08789 0.08794 1.88233 A21 1.85949 -0.00077 0.00000 -0.03251 -0.03284 1.82666 A22 1.57169 -0.00121 0.00000 -0.03717 -0.03732 1.53437 A23 1.68654 -0.00173 0.00000 -0.04764 -0.04804 1.63851 A24 1.92281 -0.00017 0.00000 -0.00105 -0.00141 1.92140 A25 1.38201 -0.00151 0.00000 -0.04196 -0.04201 1.34000 A26 1.98127 -0.00037 0.00000 0.02661 0.02539 2.00666 A27 1.72540 0.00028 0.00000 -0.00299 -0.00190 1.72350 A28 2.00439 -0.00065 0.00000 0.00214 0.00251 2.00691 A29 2.10560 0.00048 0.00000 -0.00080 -0.00137 2.10423 A30 2.08679 0.00079 0.00000 0.00492 0.00489 2.09169 A31 1.92705 -0.00033 0.00000 -0.00473 -0.00452 1.92253 A32 1.68573 -0.00159 0.00000 -0.04179 -0.04208 1.64365 A33 1.70142 0.00039 0.00000 0.00505 0.00525 1.70667 A34 2.05080 -0.00079 0.00000 -0.00139 -0.00159 2.04922 A35 1.39778 -0.00144 0.00000 -0.04004 -0.04007 1.35771 A36 2.07849 0.00085 0.00000 0.00851 0.00849 2.08698 A37 2.09425 0.00064 0.00000 0.00294 0.00233 2.09657 A38 1.99488 -0.00063 0.00000 0.00495 0.00491 1.99979 D1 -0.02529 0.00012 0.00000 0.01125 0.01123 -0.01406 D2 -2.80284 0.00150 0.00000 0.02672 0.02684 -2.77600 D3 1.98585 -0.00099 0.00000 -0.02676 -0.02668 1.95917 D4 1.52520 -0.00091 0.00000 -0.02071 -0.02070 1.50450 D5 -3.03978 0.00076 0.00000 0.03118 0.03118 -3.00860 D6 0.46586 0.00214 0.00000 0.04666 0.04680 0.51265 D7 -1.02864 -0.00035 0.00000 -0.00683 -0.00673 -1.03537 D8 -1.48929 -0.00027 0.00000 -0.00077 -0.00074 -1.49003 D9 0.01507 -0.00006 0.00000 -0.00515 -0.00508 0.00999 D10 -3.01590 0.00060 0.00000 0.01818 0.01830 -2.99760 D11 3.03117 -0.00065 0.00000 -0.02478 -0.02472 3.00645 D12 0.00020 0.00001 0.00000 -0.00145 -0.00134 -0.00114 D13 0.90320 -0.00019 0.00000 0.00449 0.00424 0.90744 D14 3.09256 -0.00045 0.00000 -0.01660 -0.01652 3.07604 D15 3.11233 -0.00081 0.00000 -0.01621 -0.01611 3.09622 D16 -0.98150 -0.00108 0.00000 -0.03730 -0.03688 -1.01838 D17 -0.39608 -0.00277 0.00000 -0.08040 -0.08066 -0.47673 D18 3.02278 -0.00076 0.00000 -0.02694 -0.02689 2.99589 D19 0.98188 0.00060 0.00000 0.02540 0.02560 1.00747 D20 1.44524 0.00057 0.00000 0.02014 0.02008 1.46532 D21 2.85764 -0.00206 0.00000 -0.05677 -0.05699 2.80065 D22 -0.00669 -0.00004 0.00000 -0.00331 -0.00322 -0.00991 D23 -2.04760 0.00131 0.00000 0.04902 0.04927 -1.99833 D24 -1.58423 0.00128 0.00000 0.04377 0.04375 -1.54048 D25 -3.05042 0.00035 0.00000 0.00769 0.00731 -3.04311 D26 -0.84940 -0.00011 0.00000 -0.01935 -0.01948 -0.86888 D27 1.00969 0.00113 0.00000 0.03608 0.03564 1.04532 D28 -3.07248 0.00067 0.00000 0.00903 0.00884 -3.06363 D29 -0.02733 0.00009 0.00000 0.00714 0.00754 -0.01979 D30 -0.51636 0.00063 0.00000 0.02039 0.02092 -0.49544 D31 1.70554 0.00041 0.00000 0.02766 0.02822 1.73376 D32 -1.96217 0.00203 0.00000 0.06365 0.06417 -1.89800 D33 0.47035 -0.00046 0.00000 -0.00632 -0.00699 0.46337 D34 -0.01868 0.00008 0.00000 0.00693 0.00639 -0.01228 D35 2.20322 -0.00013 0.00000 0.01420 0.01370 2.21692 D36 -1.46448 0.00148 0.00000 0.05018 0.04965 -1.41484 D37 1.91236 -0.00203 0.00000 -0.05699 -0.05706 1.85531 D38 1.42333 -0.00149 0.00000 -0.04374 -0.04368 1.37966 D39 -2.63795 -0.00170 0.00000 -0.03647 -0.03637 -2.67432 D40 -0.02247 -0.00008 0.00000 -0.00049 -0.00042 -0.02290 D41 -1.68606 -0.00065 0.00000 -0.04081 -0.04105 -1.72711 D42 -2.17509 -0.00011 0.00000 -0.02756 -0.02767 -2.20276 D43 0.04681 -0.00033 0.00000 -0.02029 -0.02036 0.02644 D44 2.66228 0.00129 0.00000 0.01569 0.01558 2.67787 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.116213 0.001800 NO RMS Displacement 0.025275 0.001200 NO Predicted change in Energy=-4.501990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131116 1.256735 -0.696897 2 1 0 0.782391 1.969857 -1.226594 3 6 0 -0.528084 0.274930 -1.404864 4 1 0 -0.420453 0.204724 -2.495667 5 1 0 -1.420400 -0.223126 -0.998436 6 6 0 0.132125 1.265366 0.704207 7 1 0 0.777575 1.992107 1.222935 8 6 0 -0.524818 0.296601 1.428631 9 1 0 -1.399712 -0.234082 1.025709 10 1 0 -0.406683 0.232532 2.517782 11 6 0 0.440154 -1.452440 0.676816 12 1 0 -0.217204 -2.141227 1.224511 13 1 0 1.327767 -1.120181 1.230232 14 6 0 0.444852 -1.435110 -0.703329 15 1 0 1.348584 -1.111498 -1.238735 16 1 0 -0.196691 -2.128863 -1.266301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101490 0.000000 3 C 1.378297 2.149860 0.000000 4 H 2.155581 2.484567 1.098346 0.000000 5 H 2.165206 3.116651 1.099759 1.850581 0.000000 6 C 1.401131 2.155724 2.421780 3.416065 2.743161 7 H 2.155095 2.449635 3.399819 4.296279 3.830514 8 C 2.422803 3.399824 2.833579 3.926760 2.638718 9 H 2.744693 3.832986 2.631827 3.681248 2.024280 10 H 3.416487 4.295643 3.924753 5.013545 3.687687 11 C 3.053231 3.930930 2.873096 3.681234 2.789147 12 H 3.919091 4.889592 3.584421 4.402785 3.173056 13 H 3.285655 3.985193 3.512015 4.323652 3.650218 14 C 2.710075 3.461436 2.088778 2.578815 2.243916 15 H 2.717415 3.132964 2.339159 2.538072 2.917913 16 H 3.448761 4.214223 2.430482 2.647081 2.280581 6 7 8 9 10 6 C 0.000000 7 H 1.101743 0.000000 8 C 1.376543 2.147855 0.000000 9 H 2.167540 3.120159 1.099731 0.000000 10 H 2.155485 2.484995 1.097412 1.852058 0.000000 11 C 2.735343 3.503855 2.134371 2.234105 2.635417 12 H 3.463758 4.251357 2.465622 2.252787 2.709831 13 H 2.719761 3.160554 2.340664 2.875090 2.548713 14 C 3.061295 3.945506 2.912788 2.799009 3.725815 15 H 3.302163 4.002278 3.550664 3.667519 4.358761 16 H 3.938504 4.912014 3.640494 3.207921 4.465374 11 12 13 14 15 11 C 0.000000 12 H 1.098415 0.000000 13 H 1.097508 1.851891 0.000000 14 C 1.380261 2.157193 2.148808 0.000000 15 H 2.147282 3.095095 2.469070 1.099144 0.000000 16 H 2.153792 2.490926 3.094202 1.099912 1.850315 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 1.181706 0.828002 -0.264670 2 1 0 1.752754 1.423347 -0.994567 3 6 0 0.215069 1.435056 0.507860 4 1 0 0.017377 2.511194 0.411892 5 1 0 -0.128260 0.987454 1.451919 6 6 0 1.338684 -0.564296 -0.270020 7 1 0 2.035044 -1.009966 -0.998236 8 6 0 0.536549 -1.380200 0.495323 9 1 0 0.073125 -1.026640 1.427869 10 1 0 0.574844 -2.471178 0.383023 11 6 0 -1.383953 -0.827140 -0.253901 12 1 0 -1.928349 -1.437749 0.479111 13 1 0 -1.101982 -1.351424 -1.175932 14 6 0 -1.513751 0.547000 -0.257342 15 1 0 -1.357680 1.104319 -1.191769 16 1 0 -2.182693 1.040107 0.463192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4221821 3.8559007 2.4377685 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3631225953 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.114235254873 A.U. after 13 cycles Convg = 0.8396D-08 -V/T = 1.0053 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 -0.000505293 0.001059159 -0.000209684 2 1 0.000263490 -0.000126614 0.000109359 3 6 -0.003771544 0.000824057 -0.000548229 4 1 0.001097664 -0.000289480 0.000047139 5 1 -0.005322520 0.003423285 -0.001501604 6 6 -0.001114113 0.001257982 0.000851668 7 1 0.000489735 -0.000286156 -0.000098681 8 6 -0.003075184 -0.000260366 -0.001044257 9 1 -0.005523626 0.004293844 0.001926994 10 1 0.001092714 -0.000448796 -0.000009865 11 6 0.008095970 -0.004710230 -0.001726984 12 1 -0.002305453 0.001630497 0.000251333 13 1 0.002538473 -0.000977533 0.000984652 14 6 0.008398197 -0.006693385 0.001819169 15 1 0.001916512 -0.000454544 -0.000667994 16 1 -0.002275023 0.001758280 -0.000183016 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398197 RMS 0.002766070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004974204 RMS 0.000989561 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06092 0.00318 0.00487 0.00974 0.01401 Eigenvalues --- 0.01592 0.01789 0.01887 0.02068 0.02158 Eigenvalues --- 0.02459 0.02527 0.02777 0.04181 0.04255 Eigenvalues --- 0.04915 0.05327 0.06690 0.07347 0.07976 Eigenvalues --- 0.08644 0.08990 0.09544 0.10382 0.11117 Eigenvalues --- 0.11593 0.12919 0.15068 0.26116 0.27543 Eigenvalues --- 0.33263 0.34092 0.34480 0.35693 0.36820 Eigenvalues --- 0.36921 0.38278 0.41455 0.41651 0.79222 Eigenvalues --- 0.80912 0.88652 Eigenvectors required to have negative eigenvalues: R6 R13 A11 D6 A34 1 -0.53629 -0.36421 0.24594 0.22522 0.22167 D39 D35 D2 D31 D42 1 0.20658 0.20144 0.19279 0.18366 -0.16584 RFO step: Lambda0=6.285768604D-05 Lambda=-4.23873948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.02589066 RMS(Int)= 0.00067539 Iteration 2 RMS(Cart)= 0.00062842 RMS(Int)= 0.00030965 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00030965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08151 0.00002 0.00000 0.00024 0.00024 2.08175 R2 2.60460 0.00084 0.00000 0.00288 0.00269 2.60730 R3 2.64775 0.00057 0.00000 -0.00145 -0.00167 2.64608 R4 2.07557 0.00008 0.00000 0.00059 0.00059 2.07616 R5 2.07824 0.00025 0.00000 0.00113 0.00138 2.07963 R6 3.94722 0.00237 0.00000 0.04136 0.04151 3.98873 R7 4.42037 0.00238 0.00000 0.07776 0.07782 4.49818 R8 4.24039 0.00483 0.00000 0.15296 0.15268 4.39307 R9 2.08199 0.00005 0.00000 -0.00001 -0.00001 2.08198 R10 2.60129 0.00024 0.00000 0.00449 0.00445 2.60574 R11 2.07819 -0.00014 0.00000 -0.00010 0.00080 2.07899 R12 2.07381 0.00013 0.00000 0.00155 0.00155 2.07536 R13 4.03338 0.00169 0.00000 -0.00688 -0.00662 4.02676 R14 4.42321 0.00234 0.00000 0.07403 0.07427 4.49748 R15 4.22185 0.00497 0.00000 0.17219 0.17147 4.39331 R16 2.07570 0.00048 0.00000 0.00190 0.00190 2.07761 R17 2.07399 0.00065 0.00000 0.00219 0.00208 2.07606 R18 2.60832 0.00056 0.00000 0.00137 0.00159 2.60991 R19 2.07708 0.00031 0.00000 0.00022 0.00018 2.07726 R20 2.07853 0.00031 0.00000 0.00042 0.00042 2.07895 A1 2.09088 0.00001 0.00000 -0.00062 -0.00072 2.09016 A2 2.06743 -0.00025 0.00000 -0.00138 -0.00150 2.06593 A3 2.11575 0.00019 0.00000 -0.00068 -0.00068 2.11507 A4 2.10458 -0.00003 0.00000 -0.00589 -0.00641 2.09817 A5 2.11862 0.00003 0.00000 -0.00052 -0.00046 2.11816 A6 1.75980 -0.00046 0.00000 -0.01830 -0.01849 1.74132 A7 1.57281 -0.00006 0.00000 -0.00841 -0.00856 1.56425 A8 2.00158 -0.00018 0.00000 0.00083 0.00105 2.00263 A9 1.80861 -0.00032 0.00000 -0.02192 -0.02217 1.78644 A10 1.52481 -0.00055 0.00000 -0.02764 -0.02766 1.49715 A11 1.93508 0.00110 0.00000 0.04978 0.04987 1.98496 A12 2.06610 -0.00020 0.00000 -0.00010 -0.00032 2.06578 A13 2.11949 0.00011 0.00000 -0.00309 -0.00297 2.11652 A14 2.08982 0.00003 0.00000 0.00010 -0.00012 2.08970 A15 2.12523 0.00005 0.00000 -0.00412 -0.00441 2.12082 A16 2.10832 -0.00014 0.00000 -0.00774 -0.00856 2.09976 A17 1.74729 -0.00023 0.00000 -0.01044 -0.01082 1.73647 A18 1.57445 0.00000 0.00000 -0.00645 -0.00645 1.56800 A19 2.00545 -0.00020 0.00000 -0.00101 -0.00104 2.00441 A20 1.88233 0.00164 0.00000 0.08304 0.08312 1.96545 A21 1.82666 -0.00055 0.00000 -0.03407 -0.03440 1.79226 A22 1.53437 -0.00076 0.00000 -0.03760 -0.03774 1.49663 A23 1.63851 -0.00108 0.00000 -0.04726 -0.04769 1.59082 A24 1.92140 0.00003 0.00000 -0.00117 -0.00149 1.91991 A25 1.34000 -0.00088 0.00000 -0.04106 -0.04116 1.29884 A26 2.00666 -0.00027 0.00000 0.02704 0.02598 2.03264 A27 1.72350 0.00027 0.00000 -0.00055 0.00034 1.72384 A28 2.00691 -0.00022 0.00000 0.00360 0.00399 2.01090 A29 2.10423 0.00008 0.00000 -0.00375 -0.00429 2.09993 A30 2.09169 0.00044 0.00000 0.00408 0.00406 2.09575 A31 1.92253 -0.00007 0.00000 -0.00371 -0.00354 1.91899 A32 1.64365 -0.00111 0.00000 -0.04748 -0.04787 1.59578 A33 1.70667 0.00033 0.00000 0.00583 0.00610 1.71277 A34 2.04922 -0.00047 0.00000 0.00473 0.00439 2.05361 A35 1.35771 -0.00100 0.00000 -0.04638 -0.04642 1.31128 A36 2.08698 0.00042 0.00000 0.00643 0.00643 2.09341 A37 2.09657 0.00031 0.00000 0.00019 -0.00049 2.09608 A38 1.99979 -0.00025 0.00000 0.00789 0.00797 2.00775 D1 -0.01406 0.00017 0.00000 0.01322 0.01315 -0.00091 D2 -2.77600 0.00079 0.00000 0.03050 0.03063 -2.74536 D3 1.95917 -0.00058 0.00000 -0.03010 -0.03007 1.92910 D4 1.50450 -0.00050 0.00000 -0.02370 -0.02370 1.48080 D5 -3.00860 0.00062 0.00000 0.03487 0.03484 -2.97376 D6 0.51265 0.00124 0.00000 0.05215 0.05233 0.56498 D7 -1.03537 -0.00013 0.00000 -0.00845 -0.00838 -1.04374 D8 -1.49003 -0.00005 0.00000 -0.00204 -0.00201 -1.49204 D9 0.00999 -0.00006 0.00000 -0.00632 -0.00629 0.00370 D10 -2.99760 0.00045 0.00000 0.02022 0.02029 -2.97732 D11 3.00645 -0.00049 0.00000 -0.02763 -0.02763 2.97882 D12 -0.00114 0.00002 0.00000 -0.00109 -0.00105 -0.00219 D13 0.90744 -0.00013 0.00000 0.00516 0.00494 0.91239 D14 3.07604 -0.00035 0.00000 -0.01933 -0.01919 3.05685 D15 3.09622 -0.00050 0.00000 -0.01820 -0.01805 3.07817 D16 -1.01838 -0.00072 0.00000 -0.04269 -0.04218 -1.06056 D17 -0.47673 -0.00169 0.00000 -0.07671 -0.07703 -0.55376 D18 2.99589 -0.00060 0.00000 -0.02972 -0.02965 2.96623 D19 1.00747 0.00032 0.00000 0.02411 0.02430 1.03178 D20 1.46532 0.00029 0.00000 0.01776 0.01769 1.48301 D21 2.80065 -0.00116 0.00000 -0.04979 -0.05007 2.75057 D22 -0.00991 -0.00006 0.00000 -0.00280 -0.00270 -0.01261 D23 -1.99833 0.00086 0.00000 0.05103 0.05126 -1.94707 D24 -1.54048 0.00082 0.00000 0.04468 0.04464 -1.49584 D25 -3.04311 0.00021 0.00000 0.00802 0.00771 -3.03540 D26 -0.86888 -0.00023 0.00000 -0.01976 -0.01982 -0.88870 D27 1.04532 0.00069 0.00000 0.03522 0.03474 1.08006 D28 -3.06363 0.00026 0.00000 0.00745 0.00721 -3.05642 D29 -0.01979 0.00008 0.00000 0.00659 0.00687 -0.01292 D30 -0.49544 0.00042 0.00000 0.02001 0.02053 -0.47491 D31 1.73376 0.00033 0.00000 0.03490 0.03542 1.76918 D32 -1.89800 0.00138 0.00000 0.07037 0.07079 -1.82721 D33 0.46337 -0.00039 0.00000 -0.00928 -0.00986 0.45351 D34 -0.01228 -0.00005 0.00000 0.00414 0.00380 -0.00849 D35 2.21692 -0.00013 0.00000 0.01903 0.01869 2.23561 D36 -1.41484 0.00091 0.00000 0.05450 0.05405 -1.36078 D37 1.85531 -0.00126 0.00000 -0.05751 -0.05759 1.79772 D38 1.37966 -0.00092 0.00000 -0.04409 -0.04393 1.33572 D39 -2.67432 -0.00100 0.00000 -0.02920 -0.02904 -2.70336 D40 -0.02290 0.00004 0.00000 0.00627 0.00633 -0.01657 D41 -1.72711 -0.00052 0.00000 -0.04640 -0.04669 -1.77381 D42 -2.20276 -0.00018 0.00000 -0.03298 -0.03304 -2.23580 D43 0.02644 -0.00027 0.00000 -0.01808 -0.01815 0.00829 D44 2.67787 0.00078 0.00000 0.01738 0.01722 2.69509 Item Value Threshold Converged? Maximum Force 0.004974 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.106530 0.001800 NO RMS Displacement 0.026022 0.001200 NO Predicted change in Energy=-2.303972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116654 1.253000 -0.698129 2 1 0 0.782832 1.954711 -1.224781 3 6 0 -0.544991 0.272756 -1.408748 4 1 0 -0.409767 0.191443 -2.496015 5 1 0 -1.464795 -0.192217 -1.022947 6 6 0 0.120256 1.255997 0.702109 7 1 0 0.786650 1.962552 1.222230 8 6 0 -0.538876 0.281706 1.421596 9 1 0 -1.456085 -0.192277 1.041586 10 1 0 -0.393043 0.200254 2.507052 11 6 0 0.470121 -1.443689 0.682991 12 1 0 -0.214559 -2.106157 1.231698 13 1 0 1.365994 -1.133204 1.237921 14 6 0 0.473428 -1.434002 -0.698075 15 1 0 1.376242 -1.122667 -1.242425 16 1 0 -0.199540 -2.101880 -1.256060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101615 0.000000 3 C 1.379721 2.150798 0.000000 4 H 2.153234 2.479404 1.098657 0.000000 5 H 2.166827 3.114782 1.100492 1.852083 0.000000 6 C 1.400246 2.154092 2.421783 3.412066 2.754183 7 H 2.154098 2.447027 3.398636 4.288775 3.840944 8 C 2.422058 3.398407 2.830364 3.920777 2.656636 9 H 2.754803 3.841709 2.655275 3.708995 2.064551 10 H 3.411928 4.288051 3.919417 5.003103 3.709929 11 C 3.050337 3.909796 2.889983 3.681567 2.867107 12 H 3.888170 4.849715 3.569365 4.383254 3.210869 13 H 3.317093 3.992518 3.554355 4.341693 3.743039 14 C 2.710584 3.443331 2.110747 2.579670 2.324711 15 H 2.743468 3.134120 2.380337 2.547195 2.997566 16 H 3.415623 4.173963 2.404484 2.615533 2.302612 6 7 8 9 10 6 C 0.000000 7 H 1.101738 0.000000 8 C 1.378898 2.149886 0.000000 9 H 2.167393 3.115410 1.100154 0.000000 10 H 2.153112 2.479543 1.098233 1.852493 0.000000 11 C 2.722329 3.463155 2.130868 2.324842 2.602844 12 H 3.420037 4.190096 2.417257 2.289207 2.641575 13 H 2.747225 3.149538 2.379965 2.981278 2.546176 14 C 3.053087 3.914365 2.908851 2.879465 3.700594 15 H 3.319151 3.992584 3.568886 3.755584 4.351904 16 H 3.900261 4.861491 3.600898 3.241090 4.415685 11 12 13 14 15 11 C 0.000000 12 H 1.099423 0.000000 13 H 1.098606 1.856023 0.000000 14 C 1.381103 2.156186 2.152959 0.000000 15 H 2.152054 3.101481 2.480390 1.099237 0.000000 16 H 2.154433 2.487807 3.099866 1.100134 1.855299 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 1.217008 0.766470 -0.278761 2 1 0 1.788830 1.325414 -1.036493 3 6 0 0.301054 1.427704 0.513343 4 1 0 0.141933 2.507843 0.390755 5 1 0 -0.009071 1.024266 1.489121 6 6 0 1.296561 -0.631508 -0.282675 7 1 0 1.930771 -1.117489 -1.041245 8 6 0 0.464877 -1.397906 0.506182 9 1 0 0.103319 -1.037206 1.480611 10 1 0 0.423759 -2.487285 0.373219 11 6 0 -1.422450 -0.762284 -0.251826 12 1 0 -1.951677 -1.340967 0.518743 13 1 0 -1.209933 -1.306387 -1.182269 14 6 0 -1.489370 0.617189 -0.256525 15 1 0 -1.337503 1.170692 -1.194017 16 1 0 -2.086509 1.143134 0.503147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3889168 3.8538033 2.4473474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2412102170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111943503363 A.U. after 13 cycles Convg = 0.5534D-08 -V/T = 1.0052 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 -0.000412460 0.000038604 -0.000024652 2 1 0.000108483 -0.000035320 0.000015037 3 6 -0.001822219 0.001695762 -0.000452398 4 1 0.000384722 -0.000176795 0.000011158 5 1 -0.001610553 0.001147663 -0.000593936 6 6 -0.000689095 0.000169396 0.000260485 7 1 0.000252998 -0.000147678 -0.000055495 8 6 -0.001460951 0.001153033 -0.000192664 9 1 -0.001730178 0.001335174 0.000673450 10 1 0.000362131 -0.000227724 0.000031548 11 6 0.003099099 -0.002242959 -0.001730830 12 1 -0.000739389 0.000519883 0.000010873 13 1 0.000992636 -0.000349002 0.000334966 14 6 0.003341687 -0.003522018 0.001993506 15 1 0.000750079 -0.000105005 -0.000246402 16 1 -0.000826992 0.000746988 -0.000034646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522018 RMS 0.001204980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001799857 RMS 0.000401747 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06018 0.00321 0.00514 0.00974 0.01401 Eigenvalues --- 0.01562 0.01786 0.01889 0.02065 0.02149 Eigenvalues --- 0.02446 0.02515 0.02752 0.04146 0.04241 Eigenvalues --- 0.04893 0.05302 0.06661 0.07311 0.07920 Eigenvalues --- 0.08551 0.08948 0.09521 0.10300 0.11076 Eigenvalues --- 0.11533 0.12802 0.14980 0.25740 0.27187 Eigenvalues --- 0.33230 0.34040 0.34434 0.35681 0.36804 Eigenvalues --- 0.36900 0.38268 0.41452 0.41648 0.79190 Eigenvalues --- 0.80869 0.88642 Eigenvectors required to have negative eigenvalues: R6 R13 A11 D6 A34 1 -0.54317 -0.36239 0.24014 0.22011 0.21717 D39 D35 D2 D31 D44 1 0.21338 0.19783 0.19107 0.18246 -0.16380 RFO step: Lambda0=7.084297504D-05 Lambda=-6.45899030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01433271 RMS(Int)= 0.00019481 Iteration 2 RMS(Cart)= 0.00018194 RMS(Int)= 0.00008814 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08175 0.00004 0.00000 0.00023 0.00023 2.08198 R2 2.60730 -0.00012 0.00000 0.00366 0.00364 2.61093 R3 2.64608 0.00007 0.00000 -0.00431 -0.00438 2.64170 R4 2.07616 0.00005 0.00000 0.00069 0.00069 2.07685 R5 2.07963 -0.00004 0.00000 0.00149 0.00170 2.08133 R6 3.98873 0.00149 0.00000 -0.00057 -0.00047 3.98826 R7 4.49818 0.00113 0.00000 0.04297 0.04299 4.54117 R8 4.39307 0.00180 0.00000 0.08563 0.08545 4.47852 R9 2.08198 0.00003 0.00000 0.00028 0.00028 2.08226 R10 2.60574 -0.00026 0.00000 0.00231 0.00226 2.60800 R11 2.07899 -0.00007 0.00000 -0.00009 0.00006 2.07905 R12 2.07536 0.00010 0.00000 0.00087 0.00087 2.07623 R13 4.02676 0.00112 0.00000 0.00301 0.00310 4.02986 R14 4.49748 0.00112 0.00000 0.04698 0.04698 4.54446 R15 4.39331 0.00180 0.00000 0.07884 0.07871 4.47202 R16 2.07761 0.00015 0.00000 0.00111 0.00111 2.07872 R17 2.07606 0.00024 0.00000 0.00135 0.00136 2.07742 R18 2.60991 -0.00074 0.00000 0.00229 0.00236 2.61226 R19 2.07726 0.00014 0.00000 0.00037 0.00036 2.07762 R20 2.07895 0.00007 0.00000 0.00062 0.00062 2.07957 A1 2.09016 -0.00002 0.00000 -0.00188 -0.00194 2.08822 A2 2.06593 -0.00010 0.00000 0.00012 0.00006 2.06599 A3 2.11507 0.00010 0.00000 -0.00026 -0.00023 2.11484 A4 2.09817 0.00005 0.00000 -0.00488 -0.00509 2.09307 A5 2.11816 0.00006 0.00000 -0.00238 -0.00244 2.11571 A6 1.74132 -0.00016 0.00000 -0.00734 -0.00744 1.73388 A7 1.56425 0.00002 0.00000 -0.00240 -0.00240 1.56184 A8 2.00263 -0.00010 0.00000 -0.00020 -0.00020 2.00243 A9 1.78644 -0.00012 0.00000 -0.01611 -0.01621 1.77023 A10 1.49715 -0.00018 0.00000 -0.01906 -0.01909 1.47806 A11 1.98496 0.00013 0.00000 0.03936 0.03936 2.02432 A12 2.06578 -0.00012 0.00000 0.00014 0.00008 2.06586 A13 2.11652 0.00010 0.00000 -0.00142 -0.00142 2.11511 A14 2.08970 -0.00001 0.00000 -0.00092 -0.00098 2.08873 A15 2.12082 0.00004 0.00000 -0.00154 -0.00156 2.11926 A16 2.09976 0.00002 0.00000 -0.00293 -0.00311 2.09666 A17 1.73647 -0.00006 0.00000 -0.00785 -0.00794 1.72853 A18 1.56800 0.00006 0.00000 -0.00378 -0.00378 1.56422 A19 2.00441 -0.00012 0.00000 -0.00082 -0.00078 2.00363 A20 1.96545 0.00034 0.00000 0.03431 0.03432 1.99977 A21 1.79226 -0.00022 0.00000 -0.01566 -0.01573 1.77653 A22 1.49663 -0.00027 0.00000 -0.01705 -0.01706 1.47957 A23 1.59082 -0.00033 0.00000 -0.02150 -0.02163 1.56919 A24 1.91991 0.00001 0.00000 -0.00091 -0.00093 1.91899 A25 1.29884 -0.00029 0.00000 -0.01924 -0.01926 1.27958 A26 2.03264 -0.00024 0.00000 0.01468 0.01449 2.04713 A27 1.72384 0.00016 0.00000 0.00156 0.00171 1.72555 A28 2.01090 -0.00006 0.00000 0.00178 0.00187 2.01277 A29 2.09993 -0.00001 0.00000 -0.00293 -0.00304 2.09689 A30 2.09575 0.00019 0.00000 0.00102 0.00101 2.09676 A31 1.91899 0.00003 0.00000 -0.00123 -0.00126 1.91773 A32 1.59578 -0.00041 0.00000 -0.02662 -0.02676 1.56901 A33 1.71277 0.00022 0.00000 0.00290 0.00308 1.71585 A34 2.05361 -0.00040 0.00000 0.01383 0.01358 2.06718 A35 1.31128 -0.00037 0.00000 -0.02523 -0.02524 1.28604 A36 2.09341 0.00020 0.00000 0.00059 0.00059 2.09400 A37 2.09608 0.00011 0.00000 -0.00172 -0.00188 2.09420 A38 2.00775 -0.00010 0.00000 0.00337 0.00349 2.01124 D1 -0.00091 0.00011 0.00000 0.00421 0.00419 0.00328 D2 -2.74536 0.00010 0.00000 0.02634 0.02642 -2.71894 D3 1.92910 -0.00013 0.00000 -0.02252 -0.02257 1.90653 D4 1.48080 -0.00009 0.00000 -0.01899 -0.01897 1.46184 D5 -2.97376 0.00029 0.00000 0.01823 0.01820 -2.95556 D6 0.56498 0.00028 0.00000 0.04036 0.04044 0.60541 D7 -1.04374 0.00005 0.00000 -0.00851 -0.00856 -1.05230 D8 -1.49204 0.00008 0.00000 -0.00498 -0.00495 -1.49700 D9 0.00370 -0.00002 0.00000 -0.00146 -0.00146 0.00224 D10 -2.97732 0.00019 0.00000 0.01428 0.01430 -2.96302 D11 2.97882 -0.00019 0.00000 -0.01547 -0.01549 2.96333 D12 -0.00219 0.00002 0.00000 0.00027 0.00027 -0.00192 D13 0.91239 -0.00013 0.00000 0.00494 0.00493 0.91732 D14 3.05685 -0.00018 0.00000 -0.00921 -0.00912 3.04772 D15 3.07817 -0.00017 0.00000 -0.00888 -0.00883 3.06934 D16 -1.06056 -0.00023 0.00000 -0.02303 -0.02289 -1.08345 D17 -0.55376 -0.00044 0.00000 -0.03506 -0.03513 -0.58889 D18 2.96623 -0.00025 0.00000 -0.01835 -0.01834 2.94790 D19 1.03178 0.00006 0.00000 0.00742 0.00746 1.03924 D20 1.48301 0.00003 0.00000 0.00348 0.00346 1.48647 D21 2.75057 -0.00021 0.00000 -0.01919 -0.01926 2.73131 D22 -0.01261 -0.00002 0.00000 -0.00249 -0.00247 -0.01509 D23 -1.94707 0.00028 0.00000 0.02329 0.02333 -1.92375 D24 -1.49584 0.00025 0.00000 0.01934 0.01932 -1.47652 D25 -3.03540 0.00016 0.00000 0.00584 0.00580 -3.02960 D26 -0.88870 0.00000 0.00000 -0.00722 -0.00721 -0.89591 D27 1.08006 0.00023 0.00000 0.01760 0.01748 1.09754 D28 -3.05642 0.00008 0.00000 0.00455 0.00447 -3.05196 D29 -0.01292 0.00004 0.00000 0.00092 0.00090 -0.01202 D30 -0.47491 0.00019 0.00000 0.00880 0.00898 -0.46593 D31 1.76918 -0.00001 0.00000 0.02991 0.03005 1.79923 D32 -1.82721 0.00049 0.00000 0.03637 0.03644 -1.79077 D33 0.45351 -0.00013 0.00000 -0.00704 -0.00721 0.44630 D34 -0.00849 0.00002 0.00000 0.00084 0.00087 -0.00761 D35 2.23561 -0.00019 0.00000 0.02195 0.02194 2.25755 D36 -1.36078 0.00031 0.00000 0.02842 0.02833 -1.33245 D37 1.79772 -0.00037 0.00000 -0.02851 -0.02860 1.76912 D38 1.33572 -0.00023 0.00000 -0.02063 -0.02051 1.31521 D39 -2.70336 -0.00043 0.00000 0.00048 0.00055 -2.70281 D40 -0.01657 0.00007 0.00000 0.00694 0.00694 -0.00963 D41 -1.77381 -0.00007 0.00000 -0.02842 -0.02858 -1.80239 D42 -2.23580 0.00008 0.00000 -0.02054 -0.02050 -2.25630 D43 0.00829 -0.00013 0.00000 0.00057 0.00057 0.00886 D44 2.69509 0.00037 0.00000 0.00703 0.00696 2.70204 Item Value Threshold Converged? Maximum Force 0.001800 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.053720 0.001800 NO RMS Displacement 0.014377 0.001200 NO Predicted change in Energy=-2.994655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108977 1.248907 -0.696431 2 1 0 0.784707 1.941264 -1.223554 3 6 0 -0.552748 0.266099 -1.407174 4 1 0 -0.400395 0.177264 -2.491954 5 1 0 -1.493223 -0.171237 -1.036621 6 6 0 0.112077 1.253083 0.701487 7 1 0 0.788711 1.950222 1.221405 8 6 0 -0.547514 0.277074 1.420521 9 1 0 -1.481546 -0.173477 1.053102 10 1 0 -0.387376 0.187046 2.503746 11 6 0 0.484866 -1.437185 0.683570 12 1 0 -0.211720 -2.089610 1.230497 13 1 0 1.386157 -1.141075 1.239003 14 6 0 0.487298 -1.428196 -0.698750 15 1 0 1.394678 -1.132438 -1.244579 16 1 0 -0.202428 -2.081414 -1.254267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101739 0.000000 3 C 1.381647 2.151437 0.000000 4 H 2.152158 2.474874 1.099022 0.000000 5 H 2.167852 3.112326 1.101393 1.853029 0.000000 6 C 1.397928 2.152164 2.421277 3.408530 2.761647 7 H 2.152202 2.444979 3.397825 4.283268 3.847921 8 C 2.420108 3.396392 2.827722 3.916512 2.670748 9 H 2.759312 3.845932 2.666243 3.722811 2.089757 10 H 3.408086 4.282970 3.915214 4.995726 3.726320 11 C 3.043154 3.891137 2.889469 3.670706 2.911102 12 H 3.868022 4.823192 3.552883 4.362448 3.234536 13 H 3.330031 3.990833 3.569558 4.341638 3.796034 14 C 2.703704 3.423031 2.110498 2.565362 2.369929 15 H 2.761214 3.133713 2.403084 2.548244 3.050757 16 H 3.391047 4.142140 2.378429 2.583154 2.315663 6 7 8 9 10 6 C 0.000000 7 H 1.101885 0.000000 8 C 1.380095 2.150481 0.000000 9 H 2.167565 3.113277 1.100186 0.000000 10 H 2.152679 2.477170 1.098693 1.852446 0.000000 11 C 2.716033 3.443272 2.132508 2.366493 2.590748 12 H 3.399749 4.161874 2.397929 2.305536 2.614418 13 H 2.764813 3.148551 2.404824 3.032248 2.551255 14 C 3.048067 3.897635 2.910342 2.918844 3.691889 15 H 3.335109 3.993879 3.586306 3.804157 4.355077 16 H 3.878500 4.833777 3.582743 3.255814 4.393493 11 12 13 14 15 11 C 0.000000 12 H 1.100009 0.000000 13 H 1.099324 1.858225 0.000000 14 C 1.382351 2.155942 2.155289 0.000000 15 H 2.153691 3.102046 2.483612 1.099427 0.000000 16 H 2.154673 2.484795 3.102295 1.100461 1.857793 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 1.202736 0.778135 -0.286089 2 1 0 1.748488 1.342551 -1.059018 3 6 0 0.286390 1.429710 0.516848 4 1 0 0.103866 2.504740 0.379571 5 1 0 0.021821 1.040910 1.512791 6 6 0 1.299000 -0.616470 -0.289596 7 1 0 1.918700 -1.096491 -1.064000 8 6 0 0.483763 -1.391107 0.510396 9 1 0 0.156295 -1.044487 1.501874 10 1 0 0.442520 -2.479476 0.365901 11 6 0 -1.411911 -0.778506 -0.250346 12 1 0 -1.913813 -1.359854 0.537148 13 1 0 -1.219356 -1.322505 -1.186028 14 6 0 -1.494995 0.601340 -0.254301 15 1 0 -1.376669 1.156100 -1.196098 16 1 0 -2.071755 1.119892 0.526383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757633 3.8592009 2.4560813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2175274492 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111670507634 A.U. after 13 cycles Convg = 0.6754D-08 -V/T = 1.0052 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 -0.000021177 -0.000100075 -0.000683374 2 1 -0.000033275 0.000104613 -0.000027726 3 6 -0.000612423 0.001455074 -0.000498095 4 1 -0.000081976 -0.000013047 -0.000059541 5 1 0.000416795 -0.000040443 -0.000088658 6 6 0.000048137 0.000204021 0.000449578 7 1 0.000003898 0.000040247 -0.000000509 8 6 -0.000144033 0.000071850 0.000440290 9 1 -0.000381474 0.000133361 0.000037236 10 1 -0.000008215 0.000016560 -0.000000726 11 6 0.000429891 -0.000584750 -0.000658380 12 1 0.000009885 0.000064346 -0.000077857 13 1 0.000060674 -0.000026716 -0.000017669 14 6 0.000135988 -0.001370963 0.001263476 15 1 0.000086420 0.000270194 -0.000142684 16 1 0.000090885 -0.000224272 0.000064639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455074 RMS 0.000425490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945981 RMS 0.000178282 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05832 0.00309 0.00467 0.00971 0.01415 Eigenvalues --- 0.01614 0.01787 0.01879 0.02061 0.02145 Eigenvalues --- 0.02417 0.02509 0.02740 0.04118 0.04234 Eigenvalues --- 0.04880 0.05287 0.06644 0.07291 0.07886 Eigenvalues --- 0.08496 0.08920 0.09505 0.10248 0.11049 Eigenvalues --- 0.11491 0.12732 0.14927 0.25506 0.26977 Eigenvalues --- 0.33209 0.33999 0.34400 0.35673 0.36794 Eigenvalues --- 0.36889 0.38269 0.41449 0.41646 0.79176 Eigenvalues --- 0.80845 0.88636 Eigenvectors required to have negative eigenvalues: R6 R13 A11 D39 A34 1 -0.54763 -0.36698 0.22504 0.21788 0.21062 D6 D35 D2 D31 D44 1 0.20639 0.19019 0.18323 0.17294 -0.17135 RFO step: Lambda0=3.027595308D-05 Lambda=-5.16282062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00880217 RMS(Int)= 0.00008939 Iteration 2 RMS(Cart)= 0.00007518 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08198 0.00006 0.00000 0.00025 0.00025 2.08224 R2 2.61093 -0.00011 0.00000 -0.00099 -0.00100 2.60994 R3 2.64170 0.00068 0.00000 -0.00388 -0.00387 2.63783 R4 2.07685 0.00005 0.00000 -0.00042 -0.00042 2.07643 R5 2.08133 -0.00019 0.00000 -0.00175 -0.00172 2.07961 R6 3.98826 0.00095 0.00000 0.01236 0.01235 4.00061 R7 4.54117 0.00029 0.00000 0.00219 0.00220 4.54337 R8 4.47852 0.00006 0.00000 -0.01082 -0.01083 4.46768 R9 2.08226 0.00003 0.00000 -0.00008 -0.00008 2.08218 R10 2.60800 0.00038 0.00000 0.00471 0.00471 2.61272 R11 2.07905 0.00014 0.00000 0.00510 0.00522 2.08427 R12 2.07623 0.00000 0.00000 0.00013 0.00013 2.07636 R13 4.02986 0.00033 0.00000 -0.04735 -0.04738 3.98248 R14 4.54446 0.00016 0.00000 -0.00341 -0.00338 4.54108 R15 4.47202 0.00031 0.00000 0.01622 0.01615 4.48818 R16 2.07872 -0.00008 0.00000 0.00012 0.00012 2.07884 R17 2.07742 -0.00001 0.00000 0.00006 0.00008 2.07750 R18 2.61226 -0.00051 0.00000 0.00213 0.00213 2.61440 R19 2.07762 0.00022 0.00000 0.00091 0.00091 2.07853 R20 2.07957 0.00004 0.00000 -0.00039 -0.00039 2.07918 A1 2.08822 0.00007 0.00000 0.00034 0.00034 2.08856 A2 2.06599 0.00003 0.00000 0.00137 0.00137 2.06737 A3 2.11484 -0.00010 0.00000 -0.00164 -0.00163 2.11321 A4 2.09307 0.00004 0.00000 0.00366 0.00365 2.09673 A5 2.11571 0.00010 0.00000 -0.00034 -0.00035 2.11536 A6 1.73388 0.00004 0.00000 -0.00195 -0.00198 1.73190 A7 1.56184 0.00007 0.00000 0.00217 0.00216 1.56400 A8 2.00243 -0.00006 0.00000 -0.00069 -0.00070 2.00174 A9 1.77023 0.00011 0.00000 0.00621 0.00620 1.77643 A10 1.47806 0.00009 0.00000 0.00430 0.00430 1.48236 A11 2.02432 -0.00036 0.00000 -0.01190 -0.01191 2.01241 A12 2.06586 -0.00004 0.00000 0.00032 0.00032 2.06618 A13 2.11511 0.00004 0.00000 0.00114 0.00115 2.11626 A14 2.08873 0.00000 0.00000 -0.00196 -0.00196 2.08676 A15 2.11926 -0.00002 0.00000 -0.00333 -0.00348 2.11578 A16 2.09666 0.00001 0.00000 -0.00398 -0.00405 2.09261 A17 1.72853 0.00005 0.00000 0.00401 0.00398 1.73251 A18 1.56422 0.00007 0.00000 0.00056 0.00059 1.56481 A19 2.00363 0.00000 0.00000 -0.00195 -0.00210 2.00153 A20 1.99977 -0.00004 0.00000 0.03057 0.03053 2.03030 A21 1.77653 0.00001 0.00000 -0.00866 -0.00869 1.76784 A22 1.47957 0.00002 0.00000 -0.00787 -0.00786 1.47171 A23 1.56919 -0.00002 0.00000 -0.00155 -0.00156 1.56763 A24 1.91899 0.00006 0.00000 0.00110 0.00102 1.92000 A25 1.27958 -0.00003 0.00000 0.00132 0.00133 1.28091 A26 2.04713 -0.00007 0.00000 0.02135 0.02126 2.06839 A27 1.72555 0.00006 0.00000 -0.00265 -0.00253 1.72302 A28 2.01277 0.00001 0.00000 -0.00203 -0.00214 2.01064 A29 2.09689 -0.00002 0.00000 -0.00123 -0.00127 2.09563 A30 2.09676 0.00001 0.00000 -0.00513 -0.00523 2.09153 A31 1.91773 0.00014 0.00000 0.00091 0.00087 1.91860 A32 1.56901 0.00011 0.00000 0.00725 0.00724 1.57626 A33 1.71585 0.00018 0.00000 0.00444 0.00445 1.72030 A34 2.06718 -0.00043 0.00000 -0.00501 -0.00503 2.06215 A35 1.28604 0.00009 0.00000 0.00452 0.00452 1.29056 A36 2.09400 0.00017 0.00000 -0.00086 -0.00085 2.09314 A37 2.09420 -0.00012 0.00000 0.00171 0.00169 2.09589 A38 2.01124 -0.00002 0.00000 -0.00232 -0.00232 2.00892 D1 0.00328 0.00003 0.00000 0.00585 0.00585 0.00913 D2 -2.71894 -0.00019 0.00000 -0.00130 -0.00130 -2.72024 D3 1.90653 0.00021 0.00000 0.01344 0.01343 1.91996 D4 1.46184 0.00017 0.00000 0.01181 0.01183 1.47366 D5 -2.95556 0.00006 0.00000 0.00521 0.00521 -2.95034 D6 0.60541 -0.00016 0.00000 -0.00195 -0.00194 0.60348 D7 -1.05230 0.00024 0.00000 0.01280 0.01279 -1.03951 D8 -1.49700 0.00020 0.00000 0.01117 0.01119 -1.48581 D9 0.00224 0.00001 0.00000 -0.00535 -0.00536 -0.00312 D10 -2.96302 0.00004 0.00000 -0.00198 -0.00198 -2.96500 D11 2.96333 -0.00001 0.00000 -0.00482 -0.00483 2.95851 D12 -0.00192 0.00002 0.00000 -0.00144 -0.00145 -0.00337 D13 0.91732 -0.00003 0.00000 -0.01226 -0.01226 0.90506 D14 3.04772 -0.00008 0.00000 -0.00712 -0.00710 3.04062 D15 3.06934 0.00006 0.00000 -0.00697 -0.00698 3.06236 D16 -1.08345 0.00001 0.00000 -0.00183 -0.00183 -1.08527 D17 -0.58889 -0.00006 0.00000 -0.02826 -0.02826 -0.61715 D18 2.94790 -0.00001 0.00000 -0.00025 -0.00026 2.94764 D19 1.03924 -0.00006 0.00000 0.00907 0.00913 1.04836 D20 1.48647 -0.00007 0.00000 0.00825 0.00820 1.49467 D21 2.73131 -0.00002 0.00000 -0.02507 -0.02508 2.70623 D22 -0.01509 0.00003 0.00000 0.00293 0.00292 -0.01216 D23 -1.92375 -0.00002 0.00000 0.01225 0.01231 -1.91144 D24 -1.47652 -0.00003 0.00000 0.01144 0.01138 -1.46513 D25 -3.02960 0.00005 0.00000 -0.00889 -0.00890 -3.03850 D26 -0.89591 0.00004 0.00000 -0.01064 -0.01071 -0.90662 D27 1.09754 0.00002 0.00000 -0.00319 -0.00311 1.09443 D28 -3.05196 0.00001 0.00000 -0.00494 -0.00493 -3.05688 D29 -0.01202 0.00010 0.00000 0.01324 0.01331 0.00129 D30 -0.46593 0.00012 0.00000 0.01042 0.01051 -0.45543 D31 1.79923 -0.00017 0.00000 0.00702 0.00710 1.80633 D32 -1.79077 -0.00008 0.00000 0.00271 0.00278 -1.78799 D33 0.44630 0.00010 0.00000 0.01139 0.01130 0.45760 D34 -0.00761 0.00013 0.00000 0.00856 0.00850 0.00088 D35 2.25755 -0.00017 0.00000 0.00517 0.00509 2.26264 D36 -1.33245 -0.00007 0.00000 0.00085 0.00077 -1.33168 D37 1.76912 0.00010 0.00000 0.01142 0.01141 1.78053 D38 1.31521 0.00013 0.00000 0.00859 0.00860 1.32381 D39 -2.70281 -0.00017 0.00000 0.00520 0.00519 -2.69762 D40 -0.00963 -0.00007 0.00000 0.00088 0.00088 -0.00875 D41 -1.80239 0.00014 0.00000 -0.01139 -0.01139 -1.81378 D42 -2.25630 0.00016 0.00000 -0.01422 -0.01420 -2.27050 D43 0.00886 -0.00013 0.00000 -0.01761 -0.01760 -0.00874 D44 2.70204 -0.00004 0.00000 -0.02193 -0.02192 2.68012 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.030734 0.001800 NO RMS Displacement 0.008795 0.001200 NO Predicted change in Energy=-1.090880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108055 1.253035 -0.698441 2 1 0 0.780338 1.951256 -1.222505 3 6 0 -0.551382 0.272545 -1.413474 4 1 0 -0.399311 0.184244 -2.498113 5 1 0 -1.488064 -0.170679 -1.043018 6 6 0 0.112177 1.247291 0.697419 7 1 0 0.790140 1.939522 1.222055 8 6 0 -0.545834 0.263907 1.412632 9 1 0 -1.495535 -0.166248 1.052737 10 1 0 -0.381011 0.170782 2.494963 11 6 0 0.484483 -1.427116 0.691400 12 1 0 -0.207683 -2.079982 1.243517 13 1 0 1.395093 -1.142038 1.237412 14 6 0 0.483251 -1.427733 -0.692078 15 1 0 1.389964 -1.135325 -1.241781 16 1 0 -0.204160 -2.087135 -1.242726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101872 0.000000 3 C 1.381119 2.151283 0.000000 4 H 2.153730 2.478120 1.098801 0.000000 5 H 2.166400 3.111345 1.100480 1.851663 0.000000 6 C 1.395877 2.151305 2.417914 3.406334 2.756905 7 H 2.150537 2.444608 3.394776 4.281990 3.843659 8 C 2.421275 3.398504 2.826124 3.914300 2.665873 9 H 2.766313 3.852292 2.676969 3.732705 2.095773 10 H 3.407093 4.282335 3.913472 4.993128 3.722831 11 C 3.042460 3.894094 2.896957 3.681110 2.911663 12 H 3.870387 4.827871 3.565405 4.377584 3.242384 13 H 3.337719 3.999699 3.580085 4.351214 3.802169 14 C 2.706904 3.433247 2.117031 2.576654 2.364196 15 H 2.764557 3.146268 2.404247 2.553653 3.041890 16 H 3.398597 4.156711 2.391194 2.602546 2.315404 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.382590 2.151472 0.000000 9 H 2.170043 3.112435 1.102946 0.000000 10 H 2.152504 2.473930 1.098763 1.853583 0.000000 11 C 2.700204 3.421881 2.107436 2.375042 2.560312 12 H 3.386929 4.141561 2.374187 2.314593 2.581104 13 H 2.765206 3.140417 2.403036 3.056469 2.541549 14 C 3.037129 3.885420 2.889717 2.924264 3.668710 15 H 3.327175 3.985594 3.570865 3.811828 4.336534 16 H 3.870740 4.824701 3.563014 3.259848 4.370330 11 12 13 14 15 11 C 0.000000 12 H 1.100073 0.000000 13 H 1.099367 1.857058 0.000000 14 C 1.383479 2.156235 2.153140 0.000000 15 H 2.154583 3.101864 2.479208 1.099911 0.000000 16 H 2.156548 2.486256 3.098694 1.100253 1.856657 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 -1.277795 -0.656381 -0.286548 2 1 0 -1.883151 -1.159609 -1.057540 3 6 0 -0.431976 -1.400797 0.512154 4 1 0 -0.357091 -2.488203 0.373213 5 1 0 -0.123496 -1.041988 1.505709 6 6 0 -1.226037 0.738536 -0.287240 7 1 0 -1.790461 1.283239 -1.061051 8 6 0 -0.330562 1.423507 0.513068 9 1 0 -0.060746 1.052819 1.516204 10 1 0 -0.178409 2.501721 0.366156 11 6 0 1.472290 0.644522 -0.251257 12 1 0 2.030746 1.177322 0.532588 13 1 0 1.345966 1.196641 -1.193497 14 6 0 1.427656 -0.738237 -0.252439 15 1 0 1.257815 -1.280999 -1.193910 16 1 0 1.957372 -1.307842 0.525704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791752 3.8756715 2.4631611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2835851096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111659674668 A.U. after 16 cycles Convg = 0.3451D-08 -V/T = 1.0052 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 0.001207543 0.001600534 0.001117686 2 1 -0.000115731 0.000144707 -0.000020850 3 6 -0.000195062 -0.003466850 -0.000701506 4 1 0.000094961 0.000122996 -0.000043765 5 1 -0.000587409 0.000218570 -0.000086534 6 6 0.000706017 0.001435936 -0.000345488 7 1 -0.000061425 0.000153665 0.000088393 8 6 -0.000499462 -0.002484422 -0.000357826 9 1 0.001251497 0.000532489 0.000297549 10 1 -0.000220064 0.000198654 0.000293896 11 6 -0.001370446 0.001306528 0.001947138 12 1 0.000167037 -0.000890351 -0.000176290 13 1 0.000258382 0.000179206 0.000229137 14 6 -0.000548824 0.001101888 -0.002566638 15 1 0.000034599 -0.000109196 0.000123874 16 1 -0.000121614 -0.000044354 0.000201225 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466850 RMS 0.000981337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002598424 RMS 0.000411247 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06985 0.00306 0.00825 0.01094 0.01417 Eigenvalues --- 0.01681 0.01830 0.01906 0.02064 0.02384 Eigenvalues --- 0.02414 0.02515 0.02850 0.04117 0.04251 Eigenvalues --- 0.04879 0.05313 0.06670 0.07308 0.07881 Eigenvalues --- 0.08495 0.08931 0.09512 0.10233 0.11045 Eigenvalues --- 0.11487 0.12767 0.14976 0.25492 0.26937 Eigenvalues --- 0.33208 0.33990 0.34390 0.35673 0.36793 Eigenvalues --- 0.36886 0.38277 0.41450 0.41649 0.79177 Eigenvalues --- 0.80859 0.88828 Eigenvectors required to have negative eigenvalues: R6 R13 D39 D6 A11 1 -0.47700 -0.43707 0.20977 0.20205 0.19918 D44 A34 D2 D35 D31 1 -0.19047 0.18642 0.18177 0.18130 0.17941 RFO step: Lambda0=4.527696461D-05 Lambda=-5.75059101D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447780 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 0.00003 0.00000 -0.00001 -0.00001 2.08223 R2 2.60994 0.00260 0.00000 0.00138 0.00137 2.61131 R3 2.63783 0.00018 0.00000 0.00328 0.00328 2.64111 R4 2.07643 0.00005 0.00000 0.00012 0.00012 2.07655 R5 2.07961 0.00022 0.00000 0.00028 0.00028 2.07988 R6 4.00061 -0.00087 0.00000 0.00441 0.00441 4.00502 R7 4.54337 -0.00032 0.00000 -0.00397 -0.00397 4.53940 R8 4.46768 -0.00003 0.00000 0.00569 0.00569 4.47337 R9 2.08218 0.00010 0.00000 0.00001 0.00001 2.08219 R10 2.61272 0.00149 0.00000 -0.00128 -0.00128 2.61144 R11 2.08427 -0.00085 0.00000 -0.00448 -0.00446 2.07980 R12 2.07636 0.00024 0.00000 0.00031 0.00031 2.07667 R13 3.98248 -0.00032 0.00000 0.01888 0.01889 4.00136 R14 4.54108 -0.00016 0.00000 -0.00281 -0.00282 4.53826 R15 4.48818 -0.00065 0.00000 -0.00661 -0.00661 4.48157 R16 2.07884 0.00033 0.00000 0.00031 0.00031 2.07915 R17 2.07750 0.00045 0.00000 0.00060 0.00061 2.07812 R18 2.61440 0.00179 0.00000 -0.00092 -0.00092 2.61348 R19 2.07853 -0.00001 0.00000 -0.00041 -0.00041 2.07812 R20 2.07918 0.00000 0.00000 -0.00008 -0.00008 2.07910 A1 2.08856 0.00003 0.00000 -0.00018 -0.00018 2.08838 A2 2.06737 -0.00002 0.00000 -0.00135 -0.00135 2.06601 A3 2.11321 0.00000 0.00000 0.00211 0.00211 2.11532 A4 2.09673 -0.00007 0.00000 -0.00230 -0.00230 2.09442 A5 2.11536 -0.00008 0.00000 0.00011 0.00010 2.11546 A6 1.73190 0.00004 0.00000 0.00278 0.00277 1.73467 A7 1.56400 0.00000 0.00000 0.00265 0.00265 1.56665 A8 2.00174 0.00001 0.00000 0.00185 0.00185 2.00358 A9 1.77643 0.00001 0.00000 -0.00265 -0.00265 1.77378 A10 1.48236 -0.00001 0.00000 -0.00380 -0.00379 1.47857 A11 2.01241 0.00038 0.00000 0.00114 0.00114 2.01355 A12 2.06618 0.00019 0.00000 0.00025 0.00025 2.06643 A13 2.11626 -0.00034 0.00000 -0.00156 -0.00156 2.11470 A14 2.08676 0.00014 0.00000 0.00154 0.00154 2.08830 A15 2.11578 -0.00006 0.00000 -0.00137 -0.00137 2.11441 A16 2.09261 -0.00012 0.00000 0.00147 0.00145 2.09406 A17 1.73251 0.00021 0.00000 0.00224 0.00222 1.73473 A18 1.56481 0.00009 0.00000 0.00189 0.00190 1.56671 A19 2.00153 0.00002 0.00000 0.00096 0.00097 2.00250 A20 2.03030 0.00016 0.00000 -0.01049 -0.01052 2.01978 A21 1.76784 0.00016 0.00000 0.00614 0.00613 1.77396 A22 1.47171 0.00012 0.00000 0.00680 0.00680 1.47851 A23 1.56763 0.00034 0.00000 0.00493 0.00492 1.57255 A24 1.92000 0.00005 0.00000 0.00026 0.00025 1.92026 A25 1.28091 0.00038 0.00000 0.00553 0.00553 1.28644 A26 2.06839 -0.00016 0.00000 -0.01086 -0.01088 2.05751 A27 1.72302 -0.00001 0.00000 -0.00012 -0.00010 1.72291 A28 2.01064 0.00018 0.00000 0.00110 0.00110 2.01173 A29 2.09563 -0.00042 0.00000 -0.00131 -0.00132 2.09431 A30 2.09153 0.00010 0.00000 0.00271 0.00269 2.09422 A31 1.91860 -0.00001 0.00000 -0.00091 -0.00091 1.91769 A32 1.57626 0.00000 0.00000 -0.00156 -0.00156 1.57469 A33 1.72030 -0.00004 0.00000 0.00013 0.00013 1.72043 A34 2.06215 0.00032 0.00000 -0.00488 -0.00487 2.05728 A35 1.29056 -0.00007 0.00000 -0.00303 -0.00303 1.28753 A36 2.09314 -0.00017 0.00000 0.00146 0.00145 2.09459 A37 2.09589 -0.00008 0.00000 -0.00226 -0.00227 2.09362 A38 2.00892 0.00017 0.00000 0.00395 0.00394 2.01285 D1 0.00913 -0.00003 0.00000 0.00322 0.00322 0.01235 D2 -2.72024 0.00040 0.00000 0.00379 0.00380 -2.71644 D3 1.91996 -0.00002 0.00000 0.00099 0.00100 1.92096 D4 1.47366 -0.00004 0.00000 0.00053 0.00053 1.47419 D5 -2.95034 -0.00007 0.00000 -0.00040 -0.00040 -2.95074 D6 0.60348 0.00036 0.00000 0.00018 0.00018 0.60365 D7 -1.03951 -0.00006 0.00000 -0.00262 -0.00262 -1.04213 D8 -1.48581 -0.00008 0.00000 -0.00309 -0.00309 -1.48890 D9 -0.00312 -0.00001 0.00000 0.00125 0.00125 -0.00187 D10 -2.96500 0.00000 0.00000 -0.00035 -0.00035 -2.96535 D11 2.95851 0.00003 0.00000 0.00493 0.00494 2.96345 D12 -0.00337 0.00005 0.00000 0.00334 0.00334 -0.00003 D13 0.90506 -0.00001 0.00000 -0.00117 -0.00117 0.90390 D14 3.04062 -0.00011 0.00000 -0.00452 -0.00453 3.03609 D15 3.06236 -0.00008 0.00000 -0.00354 -0.00353 3.05882 D16 -1.08527 -0.00017 0.00000 -0.00689 -0.00689 -1.09216 D17 -0.61715 -0.00027 0.00000 0.00653 0.00652 -0.61063 D18 2.94764 0.00016 0.00000 0.00339 0.00339 2.95103 D19 1.04836 -0.00013 0.00000 -0.00607 -0.00606 1.04230 D20 1.49467 -0.00004 0.00000 -0.00546 -0.00547 1.48920 D21 2.70623 -0.00026 0.00000 0.00505 0.00504 2.71128 D22 -0.01216 0.00017 0.00000 0.00191 0.00191 -0.01025 D23 -1.91144 -0.00012 0.00000 -0.00755 -0.00754 -1.91898 D24 -1.46513 -0.00002 0.00000 -0.00694 -0.00695 -1.47208 D25 -3.03850 0.00005 0.00000 0.00136 0.00136 -3.03713 D26 -0.90662 -0.00024 0.00000 0.00210 0.00210 -0.90452 D27 1.09443 0.00006 0.00000 -0.00298 -0.00299 1.09144 D28 -3.05688 -0.00024 0.00000 -0.00224 -0.00225 -3.05914 D29 0.00129 -0.00009 0.00000 -0.00108 -0.00106 0.00023 D30 -0.45543 -0.00015 0.00000 -0.00084 -0.00082 -0.45625 D31 1.80633 0.00013 0.00000 -0.00625 -0.00624 1.80009 D32 -1.78799 -0.00004 0.00000 0.00263 0.00264 -1.78535 D33 0.45760 -0.00027 0.00000 -0.00167 -0.00168 0.45592 D34 0.00088 -0.00033 0.00000 -0.00143 -0.00144 -0.00055 D35 2.26264 -0.00005 0.00000 -0.00684 -0.00686 2.25578 D36 -1.33168 -0.00022 0.00000 0.00204 0.00202 -1.32966 D37 1.78053 0.00016 0.00000 0.00464 0.00464 1.78516 D38 1.32381 0.00011 0.00000 0.00488 0.00488 1.32869 D39 -2.69762 0.00039 0.00000 -0.00054 -0.00054 -2.69816 D40 -0.00875 0.00021 0.00000 0.00834 0.00834 -0.00042 D41 -1.81378 -0.00012 0.00000 0.01115 0.01115 -1.80263 D42 -2.27050 -0.00017 0.00000 0.01139 0.01139 -2.25911 D43 -0.00874 0.00010 0.00000 0.00598 0.00597 -0.00277 D44 2.68012 -0.00007 0.00000 0.01485 0.01485 2.69497 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.017229 0.001800 NO RMS Displacement 0.004477 0.001200 NO Predicted change in Energy=-6.136981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108675 1.253201 -0.697408 2 1 0 0.779747 1.952418 -1.221691 3 6 0 -0.550402 0.271801 -1.412927 4 1 0 -0.394985 0.184305 -2.497220 5 1 0 -1.488314 -0.170353 -1.043877 6 6 0 0.111748 1.251548 0.700200 7 1 0 0.786264 1.948099 1.223568 8 6 0 -0.544493 0.268063 1.415596 9 1 0 -1.487228 -0.167693 1.051380 10 1 0 -0.384630 0.177924 2.499088 11 6 0 0.485308 -1.433338 0.688788 12 1 0 -0.205253 -2.089100 1.239811 13 1 0 1.392438 -1.140424 1.237095 14 6 0 0.483161 -1.433159 -0.694206 15 1 0 1.387573 -1.137656 -1.245609 16 1 0 -0.209089 -2.089309 -1.242588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101869 0.000000 3 C 1.381845 2.151823 0.000000 4 H 2.153028 2.476528 1.098863 0.000000 5 H 2.167238 3.111571 1.100627 1.852932 0.000000 6 C 1.397613 2.152001 2.421498 3.408706 2.761124 7 H 2.152245 2.445271 3.398199 4.283757 3.847447 8 C 2.421139 3.397933 2.828533 3.916567 2.670583 9 H 2.761179 3.847194 2.672754 3.729539 2.095259 10 H 3.408395 4.283550 3.916651 4.996322 3.727199 11 C 3.046454 3.898713 2.897827 3.679991 2.914180 12 H 3.875867 4.833537 3.567912 4.378329 3.247008 13 H 3.334635 3.998336 3.576538 4.346826 3.800342 14 C 2.712339 3.439235 2.119364 2.576469 2.367206 15 H 2.766279 3.149378 2.402147 2.547866 3.040904 16 H 3.401553 4.160984 2.391725 2.603455 2.314799 6 7 8 9 10 6 C 0.000000 7 H 1.101848 0.000000 8 C 1.381914 2.151816 0.000000 9 H 2.166632 3.110465 1.100584 0.000000 10 H 2.152918 2.476180 1.098925 1.852304 0.000000 11 C 2.710773 3.436667 2.117430 2.371546 2.574907 12 H 3.398764 4.157204 2.387928 2.317493 2.599491 13 H 2.765854 3.147476 2.401542 3.045188 2.547281 14 C 3.047944 3.899055 2.898533 2.920772 3.680458 15 H 3.334996 3.997535 3.576442 3.805453 4.346747 16 H 3.877974 4.834595 3.568703 3.254003 4.378504 11 12 13 14 15 11 C 0.000000 12 H 1.100238 0.000000 13 H 1.099692 1.858119 0.000000 14 C 1.382995 2.155131 2.154622 0.000000 15 H 2.154855 3.101556 2.482710 1.099695 0.000000 16 H 2.154692 2.482401 3.100660 1.100212 1.858758 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 1.253988 0.701340 -0.286069 2 1 0 1.842436 1.226359 -1.055614 3 6 0 0.380395 1.415177 0.511908 4 1 0 0.266692 2.498828 0.369533 5 1 0 0.085680 1.046819 1.506310 6 6 0 1.256818 -0.696270 -0.286421 7 1 0 1.845806 -1.218909 -1.057142 8 6 0 0.385782 -1.413350 0.511563 9 1 0 0.095533 -1.048416 1.508490 10 1 0 0.276439 -2.497484 0.368971 11 6 0 -1.453733 -0.694352 -0.251806 12 1 0 -1.996194 -1.245927 0.530514 13 1 0 -1.298694 -1.243756 -1.191722 14 6 0 -1.458109 0.688636 -0.252123 15 1 0 -1.303977 1.238948 -1.191659 16 1 0 -2.004574 1.236460 0.530009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771911 3.8587561 2.4539771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2015672623 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656305705 A.U. after 16 cycles Convg = 0.4678D-08 -V/T = 1.0052 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 0.000141011 0.000264016 0.000433132 2 1 -0.000005219 -0.000028051 -0.000012131 3 6 0.000118116 -0.000338826 0.000071054 4 1 -0.000046293 0.000007136 0.000001211 5 1 -0.000160533 0.000005147 -0.000063861 6 6 0.000282843 0.000109058 -0.000560788 7 1 -0.000010157 0.000004794 -0.000021629 8 6 -0.000080183 -0.000033174 0.000133843 9 1 -0.000041403 -0.000282862 -0.000069293 10 1 0.000028228 -0.000042723 0.000003072 11 6 -0.000133374 0.000195556 0.000383088 12 1 0.000040207 -0.000119072 -0.000037004 13 1 -0.000001803 0.000005327 -0.000005679 14 6 -0.000143441 0.000336385 -0.000209911 15 1 -0.000033765 -0.000100727 0.000017514 16 1 0.000045766 0.000018016 -0.000062617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560788 RMS 0.000169641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000382185 RMS 0.000075310 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06599 0.00207 0.00865 0.01196 0.01409 Eigenvalues --- 0.01632 0.01803 0.01897 0.02075 0.02259 Eigenvalues --- 0.02452 0.02522 0.02856 0.04159 0.04341 Eigenvalues --- 0.04880 0.05298 0.06637 0.07285 0.07878 Eigenvalues --- 0.08504 0.08942 0.09521 0.10225 0.11055 Eigenvalues --- 0.11498 0.12837 0.15043 0.25545 0.27021 Eigenvalues --- 0.33253 0.34002 0.34416 0.35675 0.36803 Eigenvalues --- 0.36887 0.38416 0.41453 0.41649 0.79182 Eigenvalues --- 0.80890 0.88648 Eigenvectors required to have negative eigenvalues: R6 R13 D39 D44 D6 1 -0.47190 -0.44758 0.21680 -0.19037 0.18813 D17 D2 A11 A20 A34 1 -0.18242 0.18012 0.17798 0.17560 0.17388 RFO step: Lambda0=1.302872484D-06 Lambda=-4.78831583D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143322 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00002 0.00000 -0.00007 -0.00007 2.08216 R2 2.61131 0.00022 0.00000 0.00004 0.00004 2.61134 R3 2.64111 -0.00038 0.00000 -0.00069 -0.00069 2.64042 R4 2.07655 -0.00001 0.00000 0.00004 0.00004 2.07659 R5 2.07988 0.00009 0.00000 0.00026 0.00026 2.08014 R6 4.00502 -0.00013 0.00000 -0.00176 -0.00176 4.00326 R7 4.53940 -0.00009 0.00000 -0.00122 -0.00122 4.53818 R8 4.47337 0.00003 0.00000 0.00140 0.00140 4.47477 R9 2.08219 -0.00001 0.00000 0.00003 0.00003 2.08222 R10 2.61144 0.00035 0.00000 -0.00013 -0.00013 2.61131 R11 2.07980 0.00016 0.00000 0.00062 0.00062 2.08042 R12 2.07667 0.00001 0.00000 -0.00001 -0.00001 2.07665 R13 4.00136 -0.00010 0.00000 0.00525 0.00525 4.00661 R14 4.53826 -0.00003 0.00000 0.00110 0.00110 4.53936 R15 4.48157 -0.00010 0.00000 -0.00441 -0.00441 4.47716 R16 2.07915 0.00003 0.00000 -0.00004 -0.00004 2.07911 R17 2.07812 0.00000 0.00000 -0.00013 -0.00013 2.07798 R18 2.61348 0.00021 0.00000 -0.00016 -0.00016 2.61332 R19 2.07812 -0.00004 0.00000 -0.00013 -0.00013 2.07800 R20 2.07910 -0.00001 0.00000 0.00004 0.00004 2.07914 A1 2.08838 -0.00002 0.00000 -0.00017 -0.00017 2.08822 A2 2.06601 0.00003 0.00000 0.00057 0.00057 2.06659 A3 2.11532 -0.00001 0.00000 -0.00043 -0.00043 2.11488 A4 2.09442 -0.00004 0.00000 -0.00016 -0.00016 2.09426 A5 2.11546 0.00007 0.00000 0.00026 0.00026 2.11572 A6 1.73467 -0.00002 0.00000 0.00005 0.00005 1.73472 A7 1.56665 -0.00004 0.00000 0.00017 0.00018 1.56683 A8 2.00358 -0.00005 0.00000 -0.00049 -0.00050 2.00309 A9 1.77378 0.00001 0.00000 -0.00052 -0.00052 1.77326 A10 1.47857 0.00001 0.00000 -0.00081 -0.00081 1.47776 A11 2.01355 0.00006 0.00000 0.00152 0.00152 2.01507 A12 2.06643 -0.00002 0.00000 -0.00013 -0.00013 2.06629 A13 2.11470 0.00003 0.00000 0.00060 0.00060 2.11530 A14 2.08830 0.00000 0.00000 -0.00024 -0.00024 2.08806 A15 2.11441 0.00010 0.00000 0.00282 0.00281 2.11722 A16 2.09406 0.00001 0.00000 0.00023 0.00023 2.09429 A17 1.73473 -0.00001 0.00000 -0.00173 -0.00173 1.73301 A18 1.56671 -0.00001 0.00000 -0.00216 -0.00216 1.56455 A19 2.00250 -0.00007 0.00000 -0.00031 -0.00032 2.00218 A20 2.01978 -0.00005 0.00000 -0.00517 -0.00516 2.01462 A21 1.77396 -0.00003 0.00000 -0.00003 -0.00003 1.77393 A22 1.47851 -0.00004 0.00000 0.00047 0.00047 1.47898 A23 1.57255 0.00009 0.00000 0.00109 0.00109 1.57364 A24 1.92026 -0.00008 0.00000 -0.00068 -0.00068 1.91958 A25 1.28644 0.00001 0.00000 0.00045 0.00045 1.28689 A26 2.05751 0.00007 0.00000 -0.00132 -0.00132 2.05619 A27 1.72291 -0.00005 0.00000 -0.00058 -0.00058 1.72234 A28 2.01173 0.00001 0.00000 0.00026 0.00026 2.01199 A29 2.09431 -0.00002 0.00000 -0.00008 -0.00008 2.09423 A30 2.09422 -0.00001 0.00000 0.00048 0.00048 2.09470 A31 1.91769 0.00003 0.00000 0.00031 0.00031 1.91800 A32 1.57469 -0.00001 0.00000 -0.00049 -0.00049 1.57420 A33 1.72043 0.00004 0.00000 0.00056 0.00056 1.72099 A34 2.05728 0.00004 0.00000 0.00004 0.00004 2.05732 A35 1.28753 -0.00002 0.00000 -0.00052 -0.00053 1.28701 A36 2.09459 -0.00002 0.00000 0.00015 0.00015 2.09474 A37 2.09362 0.00003 0.00000 0.00040 0.00040 2.09402 A38 2.01285 -0.00003 0.00000 -0.00062 -0.00062 2.01223 D1 0.01235 -0.00001 0.00000 -0.00107 -0.00107 0.01127 D2 -2.71644 0.00005 0.00000 0.00017 0.00017 -2.71627 D3 1.92096 -0.00002 0.00000 -0.00173 -0.00173 1.91923 D4 1.47419 -0.00001 0.00000 -0.00190 -0.00190 1.47230 D5 -2.95074 -0.00002 0.00000 -0.00097 -0.00097 -2.95171 D6 0.60365 0.00005 0.00000 0.00028 0.00028 0.60393 D7 -1.04213 -0.00003 0.00000 -0.00162 -0.00163 -1.04376 D8 -1.48890 -0.00002 0.00000 -0.00179 -0.00179 -1.49069 D9 -0.00187 0.00004 0.00000 0.00172 0.00172 -0.00015 D10 -2.96535 0.00000 0.00000 0.00032 0.00032 -2.96503 D11 2.96345 0.00004 0.00000 0.00154 0.00154 2.96498 D12 -0.00003 0.00000 0.00000 0.00014 0.00015 0.00011 D13 0.90390 0.00004 0.00000 -0.00006 -0.00006 0.90384 D14 3.03609 0.00008 0.00000 0.00024 0.00024 3.03633 D15 3.05882 0.00000 0.00000 -0.00039 -0.00039 3.05844 D16 -1.09216 0.00004 0.00000 -0.00009 -0.00009 -1.09226 D17 -0.61063 0.00009 0.00000 0.00654 0.00654 -0.60409 D18 2.95103 0.00000 0.00000 -0.00101 -0.00101 2.95002 D19 1.04230 0.00004 0.00000 0.00010 0.00010 1.04240 D20 1.48920 0.00005 0.00000 -0.00029 -0.00029 1.48891 D21 2.71128 0.00006 0.00000 0.00511 0.00512 2.71639 D22 -0.01025 -0.00003 0.00000 -0.00243 -0.00243 -0.01268 D23 -1.91898 0.00001 0.00000 -0.00133 -0.00133 -1.92030 D24 -1.47208 0.00002 0.00000 -0.00171 -0.00171 -1.47379 D25 -3.03713 0.00003 0.00000 -0.00127 -0.00127 -3.03840 D26 -0.90452 0.00003 0.00000 -0.00104 -0.00104 -0.90556 D27 1.09144 0.00003 0.00000 -0.00089 -0.00089 1.09055 D28 -3.05914 0.00003 0.00000 -0.00066 -0.00066 -3.05980 D29 0.00023 -0.00001 0.00000 0.00104 0.00104 0.00127 D30 -0.45625 -0.00004 0.00000 0.00097 0.00097 -0.45528 D31 1.80009 0.00003 0.00000 0.00160 0.00160 1.80169 D32 -1.78535 -0.00004 0.00000 0.00125 0.00126 -1.78410 D33 0.45592 0.00005 0.00000 0.00173 0.00172 0.45764 D34 -0.00055 0.00003 0.00000 0.00165 0.00165 0.00110 D35 2.25578 0.00010 0.00000 0.00229 0.00229 2.25807 D36 -1.32966 0.00003 0.00000 0.00194 0.00194 -1.32772 D37 1.78516 0.00004 0.00000 0.00192 0.00192 1.78708 D38 1.32869 0.00001 0.00000 0.00185 0.00185 1.33054 D39 -2.69816 0.00008 0.00000 0.00248 0.00248 -2.69567 D40 -0.00042 0.00001 0.00000 0.00214 0.00214 0.00172 D41 -1.80263 0.00001 0.00000 0.00367 0.00367 -1.79897 D42 -2.25911 -0.00002 0.00000 0.00360 0.00360 -2.25551 D43 -0.00277 0.00005 0.00000 0.00423 0.00423 0.00146 D44 2.69497 -0.00002 0.00000 0.00388 0.00388 2.69886 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007459 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-1.742064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109772 1.252846 -0.697059 2 1 0 0.782045 1.950652 -1.221609 3 6 0 -0.550147 0.271731 -1.412229 4 1 0 -0.394810 0.183943 -2.496531 5 1 0 -1.489090 -0.168998 -1.043691 6 6 0 0.111712 1.251734 0.700190 7 1 0 0.785671 1.948732 1.223711 8 6 0 -0.545937 0.269667 1.416106 9 1 0 -1.486204 -0.171640 1.051202 10 1 0 -0.386118 0.179510 2.499596 11 6 0 0.485849 -1.433590 0.688367 12 1 0 -0.203346 -2.090529 1.239658 13 1 0 1.392169 -1.138052 1.236463 14 6 0 0.482601 -1.432999 -0.694538 15 1 0 1.386748 -1.138319 -1.246682 16 1 0 -0.210396 -2.088364 -1.242954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.381864 2.151708 0.000000 4 H 2.152965 2.476222 1.098884 0.000000 5 H 2.167522 3.111691 1.100762 1.852771 0.000000 6 C 1.397250 2.152010 2.420904 3.408191 2.760827 7 H 2.151849 2.445324 3.397782 4.283482 3.847132 8 C 2.421169 3.398057 2.828339 3.916493 2.670686 9 H 2.762737 3.848994 2.672316 3.728805 2.094897 10 H 3.408307 4.283564 3.916348 4.996136 3.727315 11 C 3.045945 3.897286 2.897225 3.679069 2.915408 12 H 3.876476 4.833216 3.568340 4.378240 3.249477 13 H 3.331583 3.994304 3.574304 4.344676 3.799976 14 C 2.711599 3.437523 2.118432 2.575175 2.367946 15 H 2.765940 3.147703 2.401502 2.546458 3.041584 16 H 3.400617 4.159212 2.390426 2.601700 2.314893 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381845 2.151617 0.000000 9 H 2.168534 3.112419 1.100913 0.000000 10 H 2.152989 2.476110 1.098917 1.852387 0.000000 11 C 2.711288 3.437527 2.120206 2.369211 2.577396 12 H 3.400148 4.158610 2.391448 2.315896 2.602676 13 H 2.763736 3.145829 2.402124 3.041925 2.548290 14 C 3.048051 3.899697 2.900307 2.918018 3.682030 15 H 3.335922 3.999252 3.578846 3.803760 4.349060 16 H 3.877604 4.834742 3.569804 3.250334 4.379590 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099622 1.858195 0.000000 14 C 1.382909 2.154990 2.154779 0.000000 15 H 2.154813 3.101127 2.483151 1.099628 0.000000 16 H 2.154875 2.482623 3.101421 1.100231 1.858351 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 1.248350 0.710103 -0.286617 2 1 0 1.831570 1.239882 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295820 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528030 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769478 3.8581191 2.4541384 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2007213422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655182458 A.U. after 12 cycles Convg = 0.3811D-08 -V/T = 1.0052 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 -0.000023973 0.000040718 -0.000222685 2 1 0.000014507 -0.000002903 0.000003373 3 6 -0.000023570 0.000002371 -0.000076852 4 1 -0.000033494 0.000001135 -0.000009845 5 1 -0.000034672 -0.000001418 -0.000036997 6 6 -0.000041832 -0.000009370 0.000265060 7 1 0.000009568 -0.000010227 0.000010886 8 6 -0.000025933 -0.000103233 0.000002682 9 1 0.000121949 0.000093250 -0.000025169 10 1 -0.000008041 0.000021332 -0.000012425 11 6 0.000038113 -0.000063491 0.000029499 12 1 -0.000012947 0.000032436 0.000000192 13 1 0.000017597 -0.000026164 -0.000009382 14 6 -0.000042872 0.000069734 0.000090765 15 1 0.000007879 -0.000010973 0.000003491 16 1 0.000037721 -0.000033198 -0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265060 RMS 0.000064130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253831 RMS 0.000034077 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06760 0.00252 0.00848 0.01160 0.01455 Eigenvalues --- 0.01580 0.01825 0.01914 0.02074 0.02301 Eigenvalues --- 0.02459 0.02565 0.02855 0.04194 0.04395 Eigenvalues --- 0.04885 0.05293 0.06536 0.07294 0.07965 Eigenvalues --- 0.08507 0.08944 0.09523 0.10256 0.11063 Eigenvalues --- 0.11508 0.12846 0.15050 0.25564 0.27047 Eigenvalues --- 0.33362 0.34005 0.34428 0.35676 0.36808 Eigenvalues --- 0.36889 0.38630 0.41469 0.41651 0.79185 Eigenvalues --- 0.80906 0.88608 Eigenvectors required to have negative eigenvalues: R6 R13 D39 D44 D17 1 0.46512 0.45414 -0.20984 0.19409 0.19141 A20 D6 D2 D21 A34 1 -0.18176 -0.18165 -0.17666 0.17283 -0.17171 RFO step: Lambda0=2.000805160D-08 Lambda=-7.72111026D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048349 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 -0.00001 -0.00001 2.08216 R2 2.61134 0.00005 0.00000 0.00005 0.00005 2.61140 R3 2.64042 0.00025 0.00000 0.00055 0.00055 2.64097 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.08014 0.00000 0.00000 0.00006 0.00006 2.08019 R6 4.00326 0.00004 0.00000 0.00037 0.00037 4.00363 R7 4.53818 0.00001 0.00000 0.00061 0.00061 4.53879 R8 4.47477 0.00003 0.00000 0.00004 0.00004 4.47481 R9 2.08222 0.00000 0.00000 -0.00003 -0.00003 2.08219 R10 2.61131 -0.00005 0.00000 -0.00003 -0.00003 2.61128 R11 2.08042 -0.00010 0.00000 -0.00038 -0.00038 2.08004 R12 2.07665 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R13 4.00661 -0.00001 0.00000 -0.00080 -0.00080 4.00580 R14 4.53936 0.00001 0.00000 0.00009 0.00009 4.53945 R15 4.47716 -0.00003 0.00000 0.00026 0.00026 4.47742 R16 2.07911 -0.00001 0.00000 -0.00002 -0.00002 2.07909 R17 2.07798 0.00000 0.00000 -0.00001 -0.00001 2.07798 R18 2.61332 0.00001 0.00000 0.00000 0.00000 2.61332 R19 2.07800 0.00000 0.00000 0.00005 0.00005 2.07804 R20 2.07914 0.00000 0.00000 0.00000 0.00000 2.07914 A1 2.08822 0.00001 0.00000 0.00007 0.00007 2.08828 A2 2.06659 -0.00001 0.00000 -0.00023 -0.00023 2.06636 A3 2.11488 -0.00001 0.00000 0.00010 0.00010 2.11498 A4 2.09426 0.00002 0.00000 0.00009 0.00009 2.09435 A5 2.11572 0.00001 0.00000 0.00021 0.00021 2.11592 A6 1.73472 -0.00003 0.00000 -0.00034 -0.00034 1.73438 A7 1.56683 -0.00002 0.00000 -0.00049 -0.00049 1.56634 A8 2.00309 -0.00002 0.00000 -0.00032 -0.00032 2.00277 A9 1.77326 0.00003 0.00000 0.00057 0.00057 1.77384 A10 1.47776 0.00003 0.00000 0.00080 0.00080 1.47856 A11 2.01507 -0.00001 0.00000 -0.00019 -0.00019 2.01488 A12 2.06629 0.00002 0.00000 0.00006 0.00006 2.06635 A13 2.11530 -0.00001 0.00000 -0.00021 -0.00021 2.11509 A14 2.08806 -0.00001 0.00000 0.00013 0.00013 2.08819 A15 2.11722 -0.00006 0.00000 -0.00093 -0.00093 2.11630 A16 2.09429 0.00000 0.00000 0.00007 0.00007 2.09435 A17 1.73301 0.00001 0.00000 0.00036 0.00036 1.73337 A18 1.56455 0.00000 0.00000 0.00052 0.00052 1.56507 A19 2.00218 0.00006 0.00000 0.00040 0.00040 2.00258 A20 2.01462 0.00002 0.00000 0.00064 0.00064 2.01526 A21 1.77393 0.00001 0.00000 0.00014 0.00014 1.77407 A22 1.47898 0.00001 0.00000 0.00007 0.00007 1.47906 A23 1.57364 -0.00002 0.00000 -0.00007 -0.00007 1.57357 A24 1.91958 0.00000 0.00000 -0.00032 -0.00032 1.91926 A25 1.28689 0.00002 0.00000 0.00014 0.00014 1.28703 A26 2.05619 0.00000 0.00000 0.00036 0.00036 2.05655 A27 1.72234 -0.00002 0.00000 -0.00039 -0.00039 1.72195 A28 2.01199 0.00001 0.00000 0.00003 0.00003 2.01202 A29 2.09423 0.00000 0.00000 0.00006 0.00006 2.09429 A30 2.09470 0.00000 0.00000 -0.00010 -0.00010 2.09460 A31 1.91800 0.00005 0.00000 0.00044 0.00044 1.91845 A32 1.57420 -0.00002 0.00000 -0.00003 -0.00003 1.57417 A33 1.72099 0.00006 0.00000 0.00026 0.00026 1.72126 A34 2.05732 -0.00002 0.00000 0.00018 0.00018 2.05750 A35 1.28701 -0.00002 0.00000 0.00021 0.00021 1.28721 A36 2.09474 0.00000 0.00000 -0.00016 -0.00016 2.09458 A37 2.09402 0.00000 0.00000 0.00021 0.00020 2.09423 A38 2.01223 -0.00002 0.00000 -0.00031 -0.00031 2.01192 D1 0.01127 -0.00001 0.00000 -0.00044 -0.00044 0.01083 D2 -2.71627 -0.00001 0.00000 -0.00031 -0.00031 -2.71658 D3 1.91923 0.00001 0.00000 0.00006 0.00006 1.91928 D4 1.47230 0.00001 0.00000 0.00019 0.00019 1.47249 D5 -2.95171 0.00001 0.00000 0.00001 0.00001 -2.95170 D6 0.60393 0.00001 0.00000 0.00014 0.00014 0.60407 D7 -1.04376 0.00003 0.00000 0.00051 0.00051 -1.04325 D8 -1.49069 0.00003 0.00000 0.00064 0.00064 -1.49005 D9 -0.00015 0.00001 0.00000 -0.00003 -0.00003 -0.00018 D10 -2.96503 0.00003 0.00000 0.00006 0.00006 -2.96497 D11 2.96498 -0.00001 0.00000 -0.00044 -0.00044 2.96454 D12 0.00011 0.00001 0.00000 -0.00036 -0.00036 -0.00024 D13 0.90384 -0.00001 0.00000 0.00047 0.00047 0.90431 D14 3.03633 -0.00001 0.00000 0.00078 0.00078 3.03711 D15 3.05844 0.00000 0.00000 0.00063 0.00063 3.05907 D16 -1.09226 0.00001 0.00000 0.00095 0.00095 -1.09131 D17 -0.60409 -0.00001 0.00000 -0.00037 -0.00037 -0.60446 D18 2.95002 0.00001 0.00000 0.00083 0.00083 2.95085 D19 1.04240 0.00000 0.00000 0.00039 0.00039 1.04279 D20 1.48891 -0.00001 0.00000 0.00045 0.00045 1.48936 D21 2.71639 0.00000 0.00000 -0.00028 -0.00028 2.71612 D22 -0.01268 0.00002 0.00000 0.00092 0.00092 -0.01176 D23 -1.92030 0.00001 0.00000 0.00049 0.00049 -1.91982 D24 -1.47379 0.00000 0.00000 0.00054 0.00054 -1.47325 D25 -3.03840 -0.00001 0.00000 0.00046 0.00046 -3.03794 D26 -0.90556 -0.00002 0.00000 0.00042 0.00042 -0.90515 D27 1.09055 -0.00001 0.00000 0.00021 0.00021 1.09076 D28 -3.05980 -0.00002 0.00000 0.00017 0.00017 -3.05963 D29 0.00127 0.00000 0.00000 -0.00071 -0.00071 0.00055 D30 -0.45528 0.00000 0.00000 -0.00068 -0.00068 -0.45596 D31 1.80169 0.00002 0.00000 -0.00032 -0.00032 1.80138 D32 -1.78410 -0.00001 0.00000 -0.00107 -0.00107 -1.78517 D33 0.45764 -0.00003 0.00000 -0.00093 -0.00093 0.45672 D34 0.00110 -0.00004 0.00000 -0.00090 -0.00090 0.00020 D35 2.25807 -0.00002 0.00000 -0.00053 -0.00053 2.25754 D36 -1.32772 -0.00005 0.00000 -0.00129 -0.00129 -1.32901 D37 1.78708 -0.00002 0.00000 -0.00099 -0.00099 1.78610 D38 1.33054 -0.00002 0.00000 -0.00096 -0.00096 1.32958 D39 -2.69567 0.00000 0.00000 -0.00059 -0.00059 -2.69626 D40 0.00172 -0.00003 0.00000 -0.00135 -0.00135 0.00037 D41 -1.79897 -0.00001 0.00000 -0.00100 -0.00100 -1.79997 D42 -2.25551 -0.00001 0.00000 -0.00097 -0.00097 -2.25649 D43 0.00146 0.00001 0.00000 -0.00061 -0.00061 0.00085 D44 2.69886 -0.00003 0.00000 -0.00136 -0.00136 2.69749 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.760487D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3973 -DE/DX = 0.0003 ! ! R4 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1184 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4015 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3679 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3818 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1009 -DE/DX = -0.0001 ! ! R12 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(8,11) 2.1202 -DE/DX = 0.0 ! ! R14 R(8,13) 2.4021 -DE/DX = 0.0 ! ! R15 R(9,11) 2.3692 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R20 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.4067 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.1739 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.9925 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2217 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.3924 -DE/DX = 0.0 ! ! A7 A(1,3,15) 89.7727 -DE/DX = 0.0 ! ! A8 A(4,3,5) 114.7684 -DE/DX = 0.0 ! ! A9 A(4,3,14) 101.6006 -DE/DX = 0.0 ! ! A10 A(4,3,15) 84.6697 -DE/DX = 0.0 ! ! A11 A(5,3,15) 115.455 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.3899 -DE/DX = 0.0 ! ! A13 A(1,6,8) 121.1976 -DE/DX = 0.0 ! ! A14 A(7,6,8) 119.6369 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.3079 -DE/DX = -0.0001 ! ! A16 A(6,8,10) 119.9937 -DE/DX = 0.0 ! ! A17 A(6,8,11) 99.2939 -DE/DX = 0.0 ! ! A18 A(6,8,13) 89.6422 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.7164 -DE/DX = 0.0001 ! ! A20 A(9,8,13) 115.4292 -DE/DX = 0.0 ! ! A21 A(10,8,11) 101.6387 -DE/DX = 0.0 ! ! A22 A(10,8,13) 84.7396 -DE/DX = 0.0 ! ! A23 A(8,11,12) 90.163 -DE/DX = 0.0 ! ! A24 A(8,11,14) 109.9837 -DE/DX = 0.0 ! ! A25 A(9,11,12) 73.7336 -DE/DX = 0.0 ! ! A26 A(9,11,13) 117.811 -DE/DX = 0.0 ! ! A27 A(9,11,14) 98.6827 -DE/DX = 0.0 ! ! A28 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A29 A(12,11,14) 119.9905 -DE/DX = 0.0 ! ! A30 A(13,11,14) 120.0172 -DE/DX = 0.0 ! ! A31 A(3,14,11) 109.8935 -DE/DX = 0.0001 ! ! A32 A(3,14,16) 90.1951 -DE/DX = 0.0 ! ! A33 A(5,14,11) 98.6057 -DE/DX = 0.0001 ! ! A34 A(5,14,15) 117.8755 -DE/DX = 0.0 ! ! A35 A(5,14,16) 73.74 -DE/DX = 0.0 ! ! A36 A(11,14,15) 120.0199 -DE/DX = 0.0 ! ! A37 A(11,14,16) 119.9787 -DE/DX = 0.0 ! ! A38 A(15,14,16) 115.2923 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.6458 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -155.6309 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 109.9635 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 84.3564 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -169.1206 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 34.6027 -DE/DX = 0.0 ! ! D7 D(6,1,3,14) -59.8029 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -85.41 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) -0.0087 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -169.8835 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 169.8811 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 0.0063 -DE/DX = 0.0 ! ! D13 D(1,3,14,11) 51.7861 -DE/DX = 0.0 ! ! D14 D(1,3,14,16) 173.9689 -DE/DX = 0.0 ! ! D15 D(4,3,14,11) 175.2355 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -62.5817 -DE/DX = 0.0 ! ! D17 D(1,6,8,9) -34.6115 -DE/DX = 0.0 ! ! D18 D(1,6,8,10) 169.0238 -DE/DX = 0.0 ! ! D19 D(1,6,8,11) 59.7253 -DE/DX = 0.0 ! ! D20 D(1,6,8,13) 85.3084 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 155.638 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -0.7267 -DE/DX = 0.0 ! ! D23 D(7,6,8,11) -110.0253 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -84.4422 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -174.0877 -DE/DX = 0.0 ! ! D26 D(6,8,11,14) -51.8849 -DE/DX = 0.0 ! ! D27 D(10,8,11,12) 62.4838 -DE/DX = 0.0 ! ! D28 D(10,8,11,14) -175.3134 -DE/DX = 0.0 ! ! D29 D(8,11,14,3) 0.0726 -DE/DX = 0.0 ! ! D30 D(8,11,14,5) -26.0856 -DE/DX = 0.0 ! ! D31 D(8,11,14,15) 103.2295 -DE/DX = 0.0 ! ! D32 D(8,11,14,16) -102.2212 -DE/DX = 0.0 ! ! D33 D(9,11,14,3) 26.2211 -DE/DX = 0.0 ! ! D34 D(9,11,14,5) 0.0628 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 129.3779 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -76.0728 -DE/DX = 0.0 ! ! D37 D(12,11,14,3) 102.3924 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 76.2341 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.4508 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0985 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -103.0732 -DE/DX = 0.0 ! ! D42 D(13,11,14,5) -129.2314 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 0.0837 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 154.633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109772 1.252846 -0.697059 2 1 0 0.782045 1.950652 -1.221609 3 6 0 -0.550147 0.271731 -1.412229 4 1 0 -0.394810 0.183943 -2.496531 5 1 0 -1.489090 -0.168998 -1.043691 6 6 0 0.111712 1.251734 0.700190 7 1 0 0.785671 1.948732 1.223711 8 6 0 -0.545937 0.269667 1.416106 9 1 0 -1.486204 -0.171640 1.051202 10 1 0 -0.386118 0.179510 2.499596 11 6 0 0.485849 -1.433590 0.688367 12 1 0 -0.203346 -2.090529 1.239658 13 1 0 1.392169 -1.138052 1.236463 14 6 0 0.482601 -1.432999 -0.694538 15 1 0 1.386748 -1.138319 -1.246682 16 1 0 -0.210396 -2.088364 -1.242954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.381864 2.151708 0.000000 4 H 2.152965 2.476222 1.098884 0.000000 5 H 2.167522 3.111691 1.100762 1.852771 0.000000 6 C 1.397250 2.152010 2.420904 3.408191 2.760827 7 H 2.151849 2.445324 3.397782 4.283482 3.847132 8 C 2.421169 3.398057 2.828339 3.916493 2.670686 9 H 2.762737 3.848994 2.672316 3.728805 2.094897 10 H 3.408307 4.283564 3.916348 4.996136 3.727315 11 C 3.045945 3.897286 2.897225 3.679069 2.915408 12 H 3.876476 4.833216 3.568340 4.378240 3.249477 13 H 3.331583 3.994304 3.574304 4.344676 3.799976 14 C 2.711599 3.437523 2.118432 2.575175 2.367946 15 H 2.765940 3.147703 2.401502 2.546458 3.041584 16 H 3.400617 4.159212 2.390426 2.601700 2.314893 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381845 2.151617 0.000000 9 H 2.168534 3.112419 1.100913 0.000000 10 H 2.152989 2.476110 1.098917 1.852387 0.000000 11 C 2.711288 3.437527 2.120206 2.369211 2.577396 12 H 3.400148 4.158610 2.391448 2.315896 2.602676 13 H 2.763736 3.145829 2.402124 3.041925 2.548290 14 C 3.048051 3.899697 2.900307 2.918018 3.682030 15 H 3.335922 3.999252 3.578846 3.803760 4.349060 16 H 3.877604 4.834742 3.569804 3.250334 4.379590 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099622 1.858195 0.000000 14 C 1.382909 2.154990 2.154779 0.000000 15 H 2.154813 3.101127 2.483151 1.099628 0.000000 16 H 2.154875 2.482623 3.101421 1.100231 1.858351 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 1.248350 0.710103 -0.286617 2 1 0 1.831570 1.239882 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295820 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528030 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769478 3.8581191 2.4541384 ********************************************************************** 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) Virtual (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 -- -1.36481 -1.17083 -1.10550 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58402 -0.53130 -0.51040 Alpha occ. eigenvalues -- -0.49729 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32503 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16854 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20524 0.20548 0.20735 Alpha virt. eigenvalues -- 0.21910 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878519 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169090 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164917 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878556 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169289 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212254 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895365 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212055 0.000000 0.000000 15 H 0.000000 0.000000 0.891941 0.000000 16 H 0.000000 0.000000 0.000000 0.895397 Mulliken atomic charges: 1 1 C -0.165278 2 H 0.121481 3 C -0.169090 4 H 0.102390 5 H 0.109922 6 C -0.164917 7 H 0.121444 8 C -0.169289 9 H 0.109999 10 H 0.102347 11 C -0.212254 12 H 0.104635 13 H 0.108004 14 C -0.212055 15 H 0.108059 16 H 0.104603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043797 3 C 0.043223 6 C -0.043473 8 C 0.043056 11 C 0.000384 14 C 0.000607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0051 Z= 0.1267 Tot= 0.5603 N-N= 1.422007213422D+02 E-N=-2.403688124845D+02 KE=-2.140094121150D+01 1|1|UNPC-CHWS-103|FTS|RAM1|ZDO|C6H10|RAM209|20-Mar-2012|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||TS opt A1||0,1|C,0.10977193 42,1.2528462036,-0.6970587332|H,0.7820451194,1.9506519748,-1.221609455 6|C,-0.5501469688,0.2717314423,-1.412229023|H,-0.394810251,0.183942916 4,-2.4965306279|H,-1.4890896628,-0.1689978109,-1.0436905679|C,0.111712 2185,1.2517339288,0.7001898309|H,0.7856708217,1.9487321962,1.223710940 1|C,-0.5459370695,0.2696667996,1.4161061226|H,-1.486203887,-0.17164025 54,1.0512022937|H,-0.3861184939,0.1795100668,2.499595539|C,0.485849364 4,-1.4335900634,0.6883670349|H,-0.203345636,-2.0905285614,1.2396580523 |H,1.3921694361,-1.138052116,1.2364627581|C,0.482600983,-1.4329985622, -0.6945382904|H,1.3867482029,-1.1383186936,-1.2466820175|H,-0.21039579 12,-2.0883640257,-1.2429538563||Version=IA32W-G09RevB.01|State=1-A|HF= 0.1116552|RMSD=3.811e-009|RMSF=6.413e-005|Dipole=-0.0169865,-0.2197874 ,-0.0002043|PG=C01 [X(C6H10)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:21:18 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; --------- TS opt A1 --------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoram209.chk Charge = 0 Multiplicity = 1 C,0,0.1097719342,1.2528462036,-0.6970587332 H,0,0.7820451194,1.9506519748,-1.2216094556 C,0,-0.5501469688,0.2717314423,-1.412229023 H,0,-0.394810251,0.1839429164,-2.4965306279 H,0,-1.4890896628,-0.1689978109,-1.0436905679 C,0,0.1117122185,1.2517339288,0.7001898309 H,0,0.7856708217,1.9487321962,1.2237109401 C,0,-0.5459370695,0.2696667996,1.4161061226 H,0,-1.486203887,-0.1716402554,1.0512022937 H,0,-0.3861184939,0.1795100668,2.499595539 C,0,0.4858493644,-1.4335900634,0.6883670349 H,0,-0.203345636,-2.0905285614,1.2396580523 H,0,1.3921694361,-1.138052116,1.2364627581 C,0,0.482600983,-1.4329985622,-0.6945382904 H,0,1.3867482029,-1.1383186936,-1.2466820175 H,0,-0.2103957912,-2.0883640257,-1.2429538563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3973 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1184 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4015 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.3679 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1009 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.1202 calculate D2E/DX2 analytically ! ! R14 R(8,13) 2.4021 calculate D2E/DX2 analytically ! ! R15 R(9,11) 2.3692 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.646 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4067 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.1739 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9925 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2217 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.3924 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 89.7727 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 114.7684 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 101.6006 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 84.6697 calculate D2E/DX2 analytically ! ! A11 A(5,3,15) 115.455 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.3899 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.1976 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 119.6369 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 121.3079 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 119.9937 calculate D2E/DX2 analytically ! ! A17 A(6,8,11) 99.2939 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 89.6422 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.7164 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 115.4292 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 101.6387 calculate D2E/DX2 analytically ! ! A22 A(10,8,13) 84.7396 calculate D2E/DX2 analytically ! ! A23 A(8,11,12) 90.163 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 109.9837 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 73.7336 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 117.811 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 98.6827 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 119.9905 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 120.0172 calculate D2E/DX2 analytically ! ! A31 A(3,14,11) 109.8935 calculate D2E/DX2 analytically ! ! A32 A(3,14,16) 90.1951 calculate D2E/DX2 analytically ! ! A33 A(5,14,11) 98.6057 calculate D2E/DX2 analytically ! ! A34 A(5,14,15) 117.8755 calculate D2E/DX2 analytically ! ! A35 A(5,14,16) 73.74 calculate D2E/DX2 analytically ! ! A36 A(11,14,15) 120.0199 calculate D2E/DX2 analytically ! ! A37 A(11,14,16) 119.9787 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 115.2923 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6458 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -155.6309 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 109.9635 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 84.3564 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -169.1206 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 34.6027 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,14) -59.8029 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -85.41 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -0.0087 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -169.8835 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 169.8811 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 0.0063 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,11) 51.7861 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,16) 173.9689 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,11) 175.2355 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -62.5817 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,9) -34.6115 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,10) 169.0238 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,11) 59.7253 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,13) 85.3084 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 155.638 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -0.7267 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,11) -110.0253 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -84.4422 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -174.0877 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,14) -51.8849 calculate D2E/DX2 analytically ! ! D27 D(10,8,11,12) 62.4838 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,14) -175.3134 calculate D2E/DX2 analytically ! ! D29 D(8,11,14,3) 0.0726 calculate D2E/DX2 analytically ! ! D30 D(8,11,14,5) -26.0856 calculate D2E/DX2 analytically ! ! D31 D(8,11,14,15) 103.2295 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,16) -102.2212 calculate D2E/DX2 analytically ! ! D33 D(9,11,14,3) 26.2211 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,5) 0.0628 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 129.3779 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -76.0728 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,3) 102.3924 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 76.2341 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.4508 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0985 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) -103.0732 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,5) -129.2314 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 0.0837 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 154.633 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 0.109772 1.252846 -0.697059 2 1 0 0.782045 1.950652 -1.221609 3 6 0 -0.550147 0.271731 -1.412229 4 1 0 -0.394810 0.183943 -2.496531 5 1 0 -1.489090 -0.168998 -1.043691 6 6 0 0.111712 1.251734 0.700190 7 1 0 0.785671 1.948732 1.223711 8 6 0 -0.545937 0.269667 1.416106 9 1 0 -1.486204 -0.171640 1.051202 10 1 0 -0.386118 0.179510 2.499596 11 6 0 0.485849 -1.433590 0.688367 12 1 0 -0.203346 -2.090529 1.239658 13 1 0 1.392169 -1.138052 1.236463 14 6 0 0.482601 -1.432999 -0.694538 15 1 0 1.386748 -1.138319 -1.246682 16 1 0 -0.210396 -2.088364 -1.242954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.381864 2.151708 0.000000 4 H 2.152965 2.476222 1.098884 0.000000 5 H 2.167522 3.111691 1.100762 1.852771 0.000000 6 C 1.397250 2.152010 2.420904 3.408191 2.760827 7 H 2.151849 2.445324 3.397782 4.283482 3.847132 8 C 2.421169 3.398057 2.828339 3.916493 2.670686 9 H 2.762737 3.848994 2.672316 3.728805 2.094897 10 H 3.408307 4.283564 3.916348 4.996136 3.727315 11 C 3.045945 3.897286 2.897225 3.679069 2.915408 12 H 3.876476 4.833216 3.568340 4.378240 3.249477 13 H 3.331583 3.994304 3.574304 4.344676 3.799976 14 C 2.711599 3.437523 2.118432 2.575175 2.367946 15 H 2.765940 3.147703 2.401502 2.546458 3.041584 16 H 3.400617 4.159212 2.390426 2.601700 2.314893 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381845 2.151617 0.000000 9 H 2.168534 3.112419 1.100913 0.000000 10 H 2.152989 2.476110 1.098917 1.852387 0.000000 11 C 2.711288 3.437527 2.120206 2.369211 2.577396 12 H 3.400148 4.158610 2.391448 2.315896 2.602676 13 H 2.763736 3.145829 2.402124 3.041925 2.548290 14 C 3.048051 3.899697 2.900307 2.918018 3.682030 15 H 3.335922 3.999252 3.578846 3.803760 4.349060 16 H 3.877604 4.834742 3.569804 3.250334 4.379590 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099622 1.858195 0.000000 14 C 1.382909 2.154990 2.154779 0.000000 15 H 2.154813 3.101127 2.483151 1.099628 0.000000 16 H 2.154875 2.482623 3.101421 1.100231 1.858351 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 1.248350 0.710103 -0.286617 2 1 0 1.831570 1.239882 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295820 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528030 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769478 3.8581191 2.4541384 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2007213422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoram209.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655182458 A.U. after 2 cycles Convg = 0.7504D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.92D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.75D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.63D-04 Max=8.23D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=3.01D-06 Max=2.58D-05 LinEq1: Iter= 7 NonCon= 51 RMS=5.01D-07 Max=3.82D-06 LinEq1: Iter= 8 NonCon= 15 RMS=6.81D-08 Max=5.25D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=8.87D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=9.79D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.36481 -1.17083 -1.10550 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58402 -0.53130 -0.51040 Alpha occ. eigenvalues -- -0.49729 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32503 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16854 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20524 0.20548 0.20735 Alpha virt. eigenvalues -- 0.21910 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878519 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169090 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890078 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164917 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878556 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212254 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895365 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212055 0.000000 0.000000 15 H 0.000000 0.000000 0.891941 0.000000 16 H 0.000000 0.000000 0.000000 0.895397 Mulliken atomic charges: 1 1 C -0.165278 2 H 0.121481 3 C -0.169090 4 H 0.102390 5 H 0.109922 6 C -0.164917 7 H 0.121444 8 C -0.169290 9 H 0.109999 10 H 0.102347 11 C -0.212254 12 H 0.104635 13 H 0.108004 14 C -0.212055 15 H 0.108059 16 H 0.104603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043797 3 C 0.043223 6 C -0.043473 8 C 0.043056 11 C 0.000384 14 C 0.000607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169298 2 H 0.101585 3 C -0.032647 4 H 0.067382 5 H 0.044844 6 C -0.168495 7 H 0.101482 8 C -0.033260 9 H 0.045035 10 H 0.067273 11 C -0.128924 12 H 0.064614 13 H 0.052361 14 C -0.129197 15 H 0.052571 16 H 0.064635 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067714 2 H 0.000000 3 C 0.079579 4 H 0.000000 5 H 0.000000 6 C -0.067014 7 H 0.000000 8 C 0.079048 9 H 0.000000 10 H 0.000000 11 C -0.011949 12 H 0.000000 13 H 0.000000 14 C -0.011990 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0051 Z= 0.1267 Tot= 0.5603 N-N= 1.422007213422D+02 E-N=-2.403688124857D+02 KE=-2.140094121120D+01 Exact polarizability: 66.764 -0.094 74.361 -8.396 -0.094 41.023 Approx polarizability: 55.347 -0.091 63.270 -7.302 -0.079 28.361 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 --- -955.9650 -7.1025 -5.6063 -0.0328 -0.0030 0.0407 Low frequencies --- 4.3126 147.2459 246.6463 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -955.9650 147.2457 246.6462 Red. masses -- 6.2261 1.9530 4.8541 Frc consts -- 3.3523 0.0249 0.1740 IR Inten -- 5.6102 0.2688 0.3421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 1 -0.12 -0.05 -0.13 0.01 0.09 0.11 0.22 0.04 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.24 0.16 0.09 4 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 5 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 0.07 0.14 0.02 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.08 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.08 0.14 -0.02 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.02 -0.23 0.03 12 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 13 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 14 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 15 1 0.22 0.06 0.09 0.22 -0.23 -0.29 0.20 -0.27 -0.02 16 1 0.21 0.06 0.09 0.01 0.26 -0.37 0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3667 389.6357 422.0514 Red. masses -- 2.8230 2.8263 2.0650 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4646 0.0433 2.4885 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.02 0.12 2 1 0.38 -0.01 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 3 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 4 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.08 0.01 -0.07 5 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 6 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.15 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.11 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.03 0.02 12 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 13 1 -0.25 -0.01 0.06 0.05 0.01 0.00 0.20 0.05 0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 15 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.04 -0.02 16 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 506.0799 629.7190 685.5142 Red. masses -- 3.5589 2.0828 1.0989 Frc consts -- 0.5370 0.4866 0.3043 IR Inten -- 0.8522 0.5503 1.2905 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 3 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 4 1 -0.15 -0.01 -0.23 0.13 0.05 -0.31 0.00 0.00 0.05 5 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.06 -0.25 0.24 -0.02 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 10 1 0.15 -0.01 0.24 -0.13 0.04 0.31 0.00 0.00 0.05 11 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 -0.04 -0.11 0.03 0.01 0.03 0.38 0.12 0.29 13 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.12 -0.06 14 6 0.26 -0.03 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.5966 816.8921 876.3566 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.3033 0.3677 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 3 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 5 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.03 0.01 -0.01 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 -0.02 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 10 1 0.35 -0.11 0.30 -0.44 0.12 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 -0.02 -0.02 0.01 0.00 -0.02 12 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.24 0.42 0.13 13 1 -0.01 -0.01 0.02 -0.04 0.01 -0.03 0.10 -0.42 0.26 14 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.3758 923.3102 938.5671 Red. masses -- 1.2150 1.1523 1.0718 Frc consts -- 0.6011 0.5788 0.5563 IR Inten -- 2.2227 29.2190 0.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 1 0.32 0.05 0.02 0.37 0.06 0.13 -0.01 -0.01 -0.03 5 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 1 0.08 -0.02 0.06 -0.38 0.04 -0.32 -0.01 -0.02 0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.34 -0.19 0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 10 1 0.32 -0.04 0.02 0.37 -0.05 0.13 0.02 -0.01 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 0.05 -0.14 -0.08 -0.01 -0.05 0.42 -0.02 0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 15 1 -0.28 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 16 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.04 -0.43 -0.03 -0.23 16 17 18 A A A Frequencies -- 984.3742 992.6643 1046.5150 Red. masses -- 1.4584 1.2841 1.0831 Frc consts -- 0.8326 0.7455 0.6989 IR Inten -- 4.6279 2.4704 1.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 1 0.48 0.05 0.42 -0.01 -0.13 -0.12 -0.05 0.02 -0.01 3 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 1 -0.15 -0.02 -0.06 -0.27 0.10 0.42 -0.27 -0.06 -0.16 5 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 6 6 0.11 -0.02 0.08 0.03 -0.03 0.03 0.01 0.00 0.00 7 1 -0.49 0.04 -0.42 -0.02 0.13 -0.13 0.04 0.02 0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 0.01 -0.07 0.29 0.30 -0.06 0.36 -0.09 0.15 10 1 0.16 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.05 0.16 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 -0.01 0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 13 1 -0.04 0.00 0.00 -0.08 0.01 -0.03 -0.27 0.12 -0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 15 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 16 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5951 1100.6734 1101.2207 Red. masses -- 1.5747 1.2162 1.3483 Frc consts -- 1.0994 0.8681 0.9633 IR Inten -- 0.1054 33.0290 2.3501 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.01 0.02 -0.03 0.02 0.03 -0.01 2 1 0.01 0.21 0.02 0.01 0.08 0.02 -0.01 0.12 0.03 3 6 0.04 -0.09 0.05 0.05 0.00 0.04 -0.07 -0.06 -0.03 4 1 0.21 -0.11 -0.36 -0.16 -0.04 -0.13 0.44 0.01 0.02 5 1 -0.37 0.22 0.02 -0.27 -0.01 -0.07 0.32 0.19 0.17 6 6 -0.02 0.06 0.08 0.00 0.00 -0.02 -0.02 0.04 0.02 7 1 -0.02 0.21 -0.02 0.01 -0.01 0.00 0.00 0.15 -0.04 8 6 -0.04 -0.09 -0.05 0.07 -0.03 0.05 0.04 -0.05 0.01 9 1 0.37 0.23 -0.02 -0.38 0.09 -0.14 -0.14 0.16 -0.11 10 1 -0.20 -0.11 0.36 -0.35 0.04 -0.11 -0.30 -0.01 0.05 11 6 -0.04 0.01 -0.01 0.06 -0.01 0.03 0.06 -0.01 0.02 12 1 0.12 -0.04 0.06 -0.37 0.11 -0.18 -0.18 0.07 -0.09 13 1 0.20 -0.01 0.04 -0.41 0.11 -0.13 -0.20 0.01 -0.04 14 6 0.04 0.01 0.01 0.02 0.00 0.02 -0.09 -0.02 -0.03 15 1 -0.19 -0.02 -0.04 -0.27 -0.10 -0.09 0.39 0.07 0.10 16 1 -0.12 -0.04 -0.06 -0.23 -0.07 -0.12 0.35 0.12 0.17 22 23 24 A A A Frequencies -- 1170.6604 1208.4025 1268.0273 Red. masses -- 1.4779 1.1963 1.1693 Frc consts -- 1.1934 1.0292 1.1077 IR Inten -- 0.0812 0.2405 0.4095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 3 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 1 0.01 0.00 0.02 -0.05 0.06 0.11 0.00 -0.01 -0.05 5 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 -0.21 -0.62 0.16 0.26 0.56 -0.22 8 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 -0.02 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.13 -0.46 -0.10 0.04 -0.01 0.02 0.05 -0.01 0.02 13 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.02 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.12 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.7124 1370.8973 1393.1229 Red. masses -- 1.1960 1.2490 1.1027 Frc consts -- 1.2913 1.3830 1.2609 IR Inten -- 0.0216 0.4078 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 2 1 -0.09 0.13 0.10 0.15 -0.18 -0.13 -0.04 0.13 0.03 3 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 4 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.21 0.02 0.40 5 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 6 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 0.02 0.02 -0.04 -0.04 -0.01 0.04 -0.02 -0.02 0.03 9 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.21 0.03 -0.40 11 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 -0.09 0.39 0.16 0.02 0.25 0.17 -0.02 0.17 0.12 13 1 0.07 0.39 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.10 14 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.38 -0.17 0.12 -0.26 -0.12 -0.07 0.16 0.10 16 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6024 1484.2228 1540.8579 Red. masses -- 1.1156 1.8396 3.7992 Frc consts -- 1.2803 2.3877 5.3145 IR Inten -- 0.2841 0.9695 3.6810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 3 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 4 1 0.10 -0.01 -0.18 0.20 0.03 -0.43 0.22 0.00 -0.09 5 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 0.19 0.03 0.08 6 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 7 1 -0.02 -0.06 0.02 0.08 0.07 -0.12 0.12 0.05 -0.06 8 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.03 -0.01 9 1 -0.08 -0.18 0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 10 1 -0.10 -0.01 0.18 0.21 -0.03 -0.43 0.21 0.00 -0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 -0.03 0.36 0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 0.37 -0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.02 0.36 -0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7281 1720.8172 3144.6397 Red. masses -- 6.6513 8.8707 1.0977 Frc consts -- 11.1889 15.4766 6.3955 IR Inten -- 3.8906 0.0609 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.20 0.22 -0.14 0.43 0.12 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 3 6 0.20 -0.18 -0.20 0.10 -0.14 -0.12 0.00 -0.01 0.01 4 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 5 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.01 7 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 0.06 -0.05 -0.07 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.02 9 1 -0.07 0.21 0.09 0.12 -0.17 0.01 -0.06 0.07 0.20 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.10 0.01 11 6 -0.01 0.01 -0.01 0.03 -0.31 0.01 -0.02 0.00 0.06 12 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 13 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.23 -0.37 14 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.05 -0.24 0.37 16 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.24 0.25 0.34 34 35 36 A A A Frequencies -- 3148.7214 3150.4835 3174.2102 Red. masses -- 1.0937 1.0917 1.1085 Frc consts -- 6.3889 6.3842 6.5805 IR Inten -- 2.8965 0.9125 7.7012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 0.09 0.09 -0.12 0.21 0.19 -0.28 0.04 0.04 -0.05 3 6 0.01 0.03 -0.03 0.01 0.04 -0.05 0.00 0.00 0.00 4 1 0.03 -0.23 0.02 0.05 -0.34 0.03 0.01 -0.05 0.01 5 1 -0.12 -0.14 0.40 -0.17 -0.20 0.57 0.00 0.00 0.01 6 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.17 -0.16 -0.22 -0.15 0.13 0.19 0.03 -0.03 -0.04 8 6 0.01 -0.05 -0.05 -0.01 0.02 0.03 0.00 0.00 0.00 9 1 -0.19 0.21 0.62 0.10 -0.11 -0.32 0.00 0.00 0.02 10 1 0.04 0.36 0.03 -0.02 -0.19 -0.01 0.01 0.05 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 12 1 -0.01 -0.01 0.01 0.09 0.09 -0.12 -0.28 -0.31 0.40 13 1 0.00 0.01 0.02 0.02 -0.08 -0.13 -0.05 0.22 0.33 14 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 -0.06 15 1 0.01 0.04 -0.07 -0.02 -0.07 0.12 -0.05 -0.22 0.33 16 1 0.05 -0.06 -0.07 -0.08 0.08 0.10 -0.29 0.30 0.40 37 38 39 A A A Frequencies -- 3174.4877 3183.3932 3187.2304 Red. masses -- 1.0848 1.0857 1.0507 Frc consts -- 6.4412 6.4823 6.2889 IR Inten -- 12.2768 42.2539 18.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.03 0.03 -0.04 0.00 0.00 0.00 2 1 -0.32 -0.28 0.41 -0.35 -0.32 0.46 0.04 0.04 -0.06 3 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 4 1 0.03 -0.21 0.02 0.02 -0.09 0.00 0.01 -0.07 0.01 5 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 6 6 -0.03 0.03 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.34 -0.29 -0.44 -0.35 0.30 0.44 0.04 -0.04 -0.05 8 6 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 9 1 0.08 -0.08 -0.25 -0.07 0.07 0.21 0.02 -0.03 -0.06 10 1 -0.03 -0.21 -0.02 0.01 0.08 0.00 0.01 0.08 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 0.00 0.00 -0.04 -0.05 0.07 -0.19 -0.18 0.28 13 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.02 0.03 0.01 0.02 -0.04 0.08 0.28 -0.49 16 1 -0.01 0.01 0.01 -0.05 0.04 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.7595 3197.6738 3198.4873 Red. masses -- 1.0520 1.0550 1.0504 Frc consts -- 6.3304 6.3558 6.3312 IR Inten -- 3.0186 4.6041 39.6539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 -0.02 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.02 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.03 -0.01 4 1 -0.05 0.43 -0.06 -0.07 0.59 -0.08 -0.05 0.42 -0.06 5 1 -0.07 -0.10 0.24 -0.08 -0.12 0.28 -0.07 -0.10 0.24 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 9 1 0.08 -0.11 -0.28 -0.09 0.12 0.29 0.05 -0.07 -0.17 10 1 0.05 0.52 0.07 -0.06 -0.61 -0.09 0.03 0.28 0.04 11 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 12 1 -0.13 -0.13 0.20 -0.07 -0.07 0.11 0.18 0.18 -0.27 13 1 0.05 -0.15 -0.27 0.02 -0.06 -0.11 -0.07 0.19 0.35 14 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 0.28 0.00 -0.01 0.01 0.06 0.20 -0.35 16 1 0.14 -0.13 -0.20 -0.01 0.01 0.01 -0.19 0.19 0.28 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 412.32870 467.77747 735.38690 X 0.99963 -0.00397 -0.02695 Y 0.00396 0.99999 -0.00028 Z 0.02695 0.00018 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18516 0.11778 Rotational constants (GHZ): 4.37695 3.85812 2.45414 1 imaginary frequencies ignored. Zero-point vibrational energy 371832.5 (Joules/Mol) 88.87010 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.87 391.87 560.60 607.24 (Kelvin) 728.14 906.02 986.30 1049.73 1175.32 1260.88 1318.46 1328.44 1350.39 1416.29 1428.22 1505.70 1566.24 1583.62 1584.41 1684.32 1738.62 1824.41 1947.69 1972.41 2004.39 2007.96 2135.46 2216.95 2431.14 2475.87 4524.43 4530.30 4532.84 4566.97 4567.37 4580.19 4585.71 4597.98 4600.73 4601.90 Zero-point correction= 0.141624 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253279 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260400 Sum of electronic and thermal Free Energies= 0.224019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.969 17.922 10.988 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207259D-51 -51.683488 -119.005628 Total V=0 0.287520D+14 13.458668 30.989729 Vib (Bot) 0.525980D-64 -64.279031 -148.007938 Vib (Bot) 1 0.137816D+01 0.139301 0.320753 Vib (Bot) 2 0.792553D+00 -0.100972 -0.232496 Vib (Bot) 3 0.708705D+00 -0.149535 -0.344316 Vib (Bot) 4 0.460887D+00 -0.336406 -0.774603 Vib (Bot) 5 0.415385D+00 -0.381549 -0.878550 Vib (Bot) 6 0.323001D+00 -0.490797 -1.130101 Vib (V=0) 0.729668D+01 0.863125 1.987419 Vib (V=0) 1 0.196606D+01 0.293597 0.676033 Vib (V=0) 2 0.143709D+01 0.157484 0.362621 Vib (V=0) 3 0.136733D+01 0.135874 0.312860 Vib (V=0) 4 0.118001D+01 0.071886 0.165525 Vib (V=0) 5 0.115003D+01 0.060711 0.139792 Vib (V=0) 6 0.109526D+01 0.039516 0.090988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129746 11.811676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023973 0.000040718 -0.000222686 2 1 0.000014507 -0.000002903 0.000003373 3 6 -0.000023571 0.000002372 -0.000076852 4 1 -0.000033493 0.000001135 -0.000009845 5 1 -0.000034672 -0.000001418 -0.000036997 6 6 -0.000041832 -0.000009371 0.000265061 7 1 0.000009567 -0.000010227 0.000010886 8 6 -0.000025933 -0.000103233 0.000002682 9 1 0.000121949 0.000093250 -0.000025169 10 1 -0.000008041 0.000021333 -0.000012425 11 6 0.000038114 -0.000063492 0.000029498 12 1 -0.000012947 0.000032436 0.000000193 13 1 0.000017597 -0.000026164 -0.000009382 14 6 -0.000042872 0.000069735 0.000090764 15 1 0.000007879 -0.000010973 0.000003491 16 1 0.000037721 -0.000033198 -0.000012594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265061 RMS 0.000064130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253831 RMS 0.000034077 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07418 0.00198 0.00899 0.00985 0.01183 Eigenvalues --- 0.01318 0.01364 0.01688 0.01714 0.01935 Eigenvalues --- 0.01990 0.02329 0.02605 0.03088 0.03771 Eigenvalues --- 0.04040 0.04436 0.04778 0.06580 0.07119 Eigenvalues --- 0.07761 0.08546 0.08890 0.09651 0.10221 Eigenvalues --- 0.11529 0.11591 0.15439 0.27374 0.27510 Eigenvalues --- 0.30792 0.31398 0.35262 0.35855 0.35997 Eigenvalues --- 0.36312 0.36329 0.36552 0.45240 0.59515 Eigenvalues --- 0.60381 0.71924 Eigenvectors required to have negative eigenvalues: R6 R13 A11 A20 D6 1 0.45999 0.45907 -0.18454 -0.18406 -0.18389 D17 D39 D44 D2 D21 1 0.18378 -0.18079 0.18041 -0.17647 0.17628 Angle between quadratic step and forces= 67.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083871 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R2 2.61134 0.00005 0.00000 -0.00001 -0.00001 2.61134 R3 2.64042 0.00025 0.00000 0.00043 0.00043 2.64085 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R6 4.00326 0.00004 0.00000 0.00157 0.00157 4.00483 R7 4.53818 0.00001 0.00000 0.00122 0.00122 4.53940 R8 4.47477 0.00003 0.00000 0.00151 0.00151 4.47628 R9 2.08222 0.00000 0.00000 -0.00004 -0.00004 2.08218 R10 2.61131 -0.00005 0.00000 0.00003 0.00003 2.61134 R11 2.08042 -0.00010 0.00000 -0.00028 -0.00028 2.08015 R12 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R13 4.00661 -0.00001 0.00000 -0.00178 -0.00178 4.00483 R14 4.53936 0.00001 0.00000 0.00005 0.00005 4.53940 R15 4.47716 -0.00003 0.00000 -0.00088 -0.00088 4.47628 R16 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 R17 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 R18 2.61332 0.00001 0.00000 0.00001 0.00001 2.61333 R19 2.07800 0.00000 0.00000 0.00002 0.00002 2.07801 R20 2.07914 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.08822 0.00001 0.00000 -0.00001 -0.00001 2.08820 A2 2.06659 -0.00001 0.00000 -0.00024 -0.00024 2.06635 A3 2.11488 -0.00001 0.00000 0.00018 0.00018 2.11507 A4 2.09426 0.00002 0.00000 0.00012 0.00012 2.09438 A5 2.11572 0.00001 0.00000 0.00043 0.00043 2.11615 A6 1.73472 -0.00003 0.00000 -0.00093 -0.00093 1.73379 A7 1.56683 -0.00002 0.00000 -0.00120 -0.00120 1.56563 A8 2.00309 -0.00002 0.00000 -0.00044 -0.00044 2.00265 A9 1.77326 0.00003 0.00000 0.00066 0.00066 1.77392 A10 1.47776 0.00003 0.00000 0.00104 0.00104 1.47880 A11 2.01507 -0.00001 0.00000 -0.00001 -0.00001 2.01506 A12 2.06629 0.00002 0.00000 0.00005 0.00005 2.06635 A13 2.11530 -0.00001 0.00000 -0.00023 -0.00023 2.11507 A14 2.08806 -0.00001 0.00000 0.00014 0.00014 2.08820 A15 2.11722 -0.00006 0.00000 -0.00107 -0.00107 2.11615 A16 2.09429 0.00000 0.00000 0.00009 0.00009 2.09438 A17 1.73301 0.00001 0.00000 0.00079 0.00079 1.73379 A18 1.56455 0.00000 0.00000 0.00108 0.00108 1.56563 A19 2.00218 0.00006 0.00000 0.00047 0.00047 2.00265 A20 2.01462 0.00002 0.00000 0.00044 0.00044 2.01506 A21 1.77393 0.00001 0.00000 -0.00001 -0.00001 1.77392 A22 1.47898 0.00001 0.00000 -0.00018 -0.00018 1.47880 A23 1.57364 -0.00002 0.00000 0.00023 0.00023 1.57387 A24 1.91958 0.00000 0.00000 -0.00073 -0.00073 1.91884 A25 1.28689 0.00002 0.00000 0.00022 0.00022 1.28711 A26 2.05619 0.00000 0.00000 0.00092 0.00092 2.05711 A27 1.72234 -0.00002 0.00000 -0.00073 -0.00073 1.72160 A28 2.01199 0.00001 0.00000 0.00000 0.00000 2.01199 A29 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A30 2.09470 0.00000 0.00000 -0.00014 -0.00014 2.09455 A31 1.91800 0.00005 0.00000 0.00084 0.00084 1.91884 A32 1.57420 -0.00002 0.00000 -0.00033 -0.00033 1.57387 A33 1.72099 0.00006 0.00000 0.00061 0.00061 1.72161 A34 2.05732 -0.00002 0.00000 -0.00021 -0.00021 2.05711 A35 1.28701 -0.00002 0.00000 0.00011 0.00011 1.28711 A36 2.09474 0.00000 0.00000 -0.00019 -0.00019 2.09455 A37 2.09402 0.00000 0.00000 0.00021 0.00021 2.09424 A38 2.01223 -0.00002 0.00000 -0.00024 -0.00024 2.01199 D1 0.01127 -0.00001 0.00000 -0.00004 -0.00004 0.01123 D2 -2.71627 -0.00001 0.00000 -0.00024 -0.00024 -2.71651 D3 1.91923 0.00001 0.00000 0.00017 0.00017 1.91940 D4 1.47230 0.00001 0.00000 0.00046 0.00046 1.47275 D5 -2.95171 0.00001 0.00000 0.00046 0.00046 -2.95125 D6 0.60393 0.00001 0.00000 0.00026 0.00026 0.60419 D7 -1.04376 0.00003 0.00000 0.00067 0.00067 -1.04308 D8 -1.49069 0.00003 0.00000 0.00095 0.00095 -1.48973 D9 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D10 -2.96503 0.00003 0.00000 0.00036 0.00036 -2.96467 D11 2.96498 -0.00001 0.00000 -0.00032 -0.00032 2.96467 D12 0.00011 0.00001 0.00000 -0.00011 -0.00011 0.00000 D13 0.90384 -0.00001 0.00000 0.00091 0.00091 0.90474 D14 3.03633 -0.00001 0.00000 0.00119 0.00119 3.03752 D15 3.05844 0.00000 0.00000 0.00092 0.00092 3.05936 D16 -1.09226 0.00001 0.00000 0.00121 0.00121 -1.09105 D17 -0.60409 -0.00001 0.00000 -0.00010 -0.00010 -0.60419 D18 2.95002 0.00001 0.00000 0.00123 0.00123 2.95125 D19 1.04240 0.00000 0.00000 0.00068 0.00068 1.04308 D20 1.48891 -0.00001 0.00000 0.00082 0.00082 1.48973 D21 2.71639 0.00000 0.00000 0.00012 0.00012 2.71651 D22 -0.01268 0.00002 0.00000 0.00145 0.00145 -0.01123 D23 -1.92030 0.00001 0.00000 0.00090 0.00090 -1.91940 D24 -1.47379 0.00000 0.00000 0.00104 0.00104 -1.47275 D25 -3.03840 -0.00001 0.00000 0.00088 0.00088 -3.03753 D26 -0.90556 -0.00002 0.00000 0.00082 0.00081 -0.90475 D27 1.09055 -0.00001 0.00000 0.00050 0.00050 1.09105 D28 -3.05980 -0.00002 0.00000 0.00044 0.00044 -3.05936 D29 0.00127 0.00000 0.00000 -0.00127 -0.00127 0.00000 D30 -0.45528 0.00000 0.00000 -0.00105 -0.00105 -0.45633 D31 1.80169 0.00002 0.00000 -0.00092 -0.00092 1.80077 D32 -1.78410 -0.00001 0.00000 -0.00152 -0.00152 -1.78562 D33 0.45764 -0.00003 0.00000 -0.00131 -0.00131 0.45633 D34 0.00110 -0.00004 0.00000 -0.00110 -0.00110 0.00000 D35 2.25807 -0.00002 0.00000 -0.00096 -0.00096 2.25711 D36 -1.32772 -0.00005 0.00000 -0.00157 -0.00157 -1.32929 D37 1.78708 -0.00002 0.00000 -0.00146 -0.00146 1.78562 D38 1.33054 -0.00002 0.00000 -0.00125 -0.00125 1.32929 D39 -2.69567 0.00000 0.00000 -0.00112 -0.00112 -2.69679 D40 0.00172 -0.00003 0.00000 -0.00172 -0.00172 0.00000 D41 -1.79897 -0.00001 0.00000 -0.00180 -0.00180 -1.80077 D42 -2.25551 -0.00001 0.00000 -0.00159 -0.00159 -2.25710 D43 0.00146 0.00001 0.00000 -0.00146 -0.00146 0.00000 D44 2.69886 -0.00003 0.00000 -0.00206 -0.00206 2.69679 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:21:20 2012.