Entering Link 1 = C:\G09W\l1.exe PID= 5828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210TSopt1.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; ----- Opt 1 ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.68397 -1.42279 0.51601 C 1.2954 -0.49316 -0.47594 C -1.30189 -0.29317 -0.48915 C -0.83742 -1.35827 0.49201 H 1.03348 -2.44378 0.21698 H -1.26254 -2.3467 0.18173 H -2.36452 -0.23075 -0.48983 H 2.36417 -0.53554 -0.44694 C -0.66687 1.70982 0.16258 H -1.00954 2.50971 -0.54223 H -1.06103 1.96598 1.17896 C 0.80437 1.55537 0.15843 H 1.23635 2.32315 -0.53288 H 1.18481 1.77802 1.18784 H 0.95583 -0.69609 -1.47013 H -0.94236 -0.51086 -1.46713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5208 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0645 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0645 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4793 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.892 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 105.2412 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 111.5292 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 107.2937 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 111.7061 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 104.5962 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.552 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 111.943 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.2652 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 110.9995 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 110.2652 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.5881 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 110.4006 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 111.1538 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 110.1776 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 108.8733 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.0586 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 112.058 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 101.0213 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 112.1569 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 112.1164 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 108.6634 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 111.982 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 111.9861 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 108.2883 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 108.3327 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.395 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 65.4062 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -57.6311 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -60.8557 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -174.8445 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 62.1183 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -3.3794 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 116.8167 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.1411 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -60.9079 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.5194 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 58.7224 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -179.4788 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 60.9485 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -59.8485 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 61.9831 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -57.5896 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -178.3866 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -178.6457 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 60.3275 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -64.4417 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 174.5315 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 59.1848 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -61.842 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.3787 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -58.4728 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 61.0504 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -61.0539 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 59.852 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 179.3752 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 57.5048 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 178.4107 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -62.0661 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.063 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 121.9159 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -121.8215 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -119.4374 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 2.4155 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.6781 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 119.5444 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.6028 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -2.3402 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 0.683969 -1.422786 0.516005 2 6 0 1.295404 -0.493158 -0.475941 3 6 0 -1.301887 -0.293173 -0.489150 4 6 0 -0.837423 -1.358268 0.492010 5 1 0 1.033480 -2.443777 0.216976 6 1 0 -1.262542 -2.346698 0.181732 7 1 0 -2.364523 -0.230746 -0.489826 8 1 0 2.364171 -0.535536 -0.446942 9 6 0 -0.666871 1.709824 0.162584 10 1 0 -1.009545 2.509714 -0.542228 11 1 0 -1.061026 1.965980 1.178958 12 6 0 0.804367 1.555368 0.158428 13 1 0 1.236351 2.323155 -0.532875 14 1 0 1.184808 1.778021 1.187839 15 1 0 0.955831 -0.696092 -1.470128 16 1 0 -0.942359 -0.510859 -1.467130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490643 0.000000 3 C 2.495994 2.605012 0.000000 4 C 1.522948 2.496857 1.520799 0.000000 5 H 1.119822 2.086541 3.252330 2.180425 0.000000 6 H 2.180425 3.226643 2.160693 1.119818 2.298344 7 H 3.424318 3.669348 1.064468 2.137134 4.116248 8 H 2.130155 1.070000 3.674303 3.436382 2.419279 9 C 3.429710 3.018503 2.200000 3.090436 4.488491 10 H 4.410487 3.786083 2.818592 4.007563 5.411785 11 H 3.868882 3.786662 2.818576 3.401841 4.975774 12 C 3.001959 2.200000 2.876242 3.360956 4.006131 13 H 3.929039 2.817507 3.645509 4.347850 4.829811 14 H 3.308681 2.817561 3.644969 3.796039 4.334635 15 H 2.132304 1.070000 2.494384 2.739383 2.430382 16 H 2.722017 2.447520 1.064468 2.137134 3.236716 6 7 8 9 10 6 H 0.000000 7 H 2.478428 0.000000 8 H 4.102265 4.738700 0.000000 9 C 4.100068 2.659600 3.821043 0.000000 10 H 4.916590 3.057586 4.545831 1.119826 0.000000 11 H 4.431056 3.051155 4.542367 1.119817 1.805762 12 C 4.415741 3.694901 2.677936 1.479328 2.166096 13 H 5.344403 4.414811 3.074325 2.117095 2.253650 14 H 4.900519 4.409927 3.068543 2.117667 2.888545 15 H 3.220919 3.493177 1.748173 3.329765 3.873098 16 H 2.488285 1.748180 3.460424 2.768265 3.159718 11 12 13 14 15 11 H 0.000000 12 C 2.165588 0.000000 13 H 2.887193 1.119825 0.000000 14 H 2.253703 1.119820 1.805737 0.000000 15 H 4.262862 2.782842 3.173796 3.638469 0.000000 16 H 3.626375 3.156388 3.694759 4.100327 1.907209 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 1.422786 -0.683969 -0.516005 2 6 0 0.493158 -1.295404 0.475941 3 6 0 0.293173 1.301887 0.489150 4 6 0 1.358268 0.837423 -0.492010 5 1 0 2.443777 -1.033480 -0.216976 6 1 0 2.346698 1.262542 -0.181732 7 1 0 0.230746 2.364523 0.489826 8 1 0 0.535536 -2.364171 0.446942 9 6 0 -1.709824 0.666871 -0.162584 10 1 0 -2.509714 1.009545 0.542228 11 1 0 -1.965980 1.061026 -1.178958 12 6 0 -1.555368 -0.804367 -0.158428 13 1 0 -2.323155 -1.236351 0.532875 14 1 0 -1.778021 -1.184808 -1.187839 15 1 0 0.696092 -0.955831 1.470128 16 1 0 0.510859 0.942359 1.467130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6387356 3.0350924 2.1547502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.0517902044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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=883444. SCF Done: E(RAM1) = 0.326076738062 A.U. after 14 cycles Convg = 0.7830D-08 -V/T = 1.0155 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.10D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.56D-03 Max=3.01D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.47D-04 Max=8.43D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.27D-04 Max=9.66D-04 LinEq1: Iter= 4 NonCon= 48 RMS=2.20D-05 Max=1.37D-04 LinEq1: Iter= 5 NonCon= 27 RMS=3.75D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.56D-07 Max=4.04D-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 -- -1.29522 -1.15218 -1.05682 -0.88218 -0.79450 Alpha occ. eigenvalues -- -0.67864 -0.57384 -0.56356 -0.53144 -0.49149 Alpha occ. eigenvalues -- -0.47417 -0.47392 -0.45232 -0.42248 -0.38465 Alpha occ. eigenvalues -- -0.32250 -0.32055 Alpha virt. eigenvalues -- -0.01465 0.01192 0.05638 0.15023 0.15428 Alpha virt. eigenvalues -- 0.16046 0.16528 0.17250 0.17663 0.17730 Alpha virt. eigenvalues -- 0.18042 0.18342 0.18443 0.18631 0.19033 Alpha virt. eigenvalues -- 0.19524 0.20240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177387 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134593 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170971 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871944 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.925671 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922117 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917813 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909514 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161330 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.923706 0.000000 0.000000 0.000000 14 H 0.000000 0.913649 0.000000 0.000000 15 H 0.000000 0.000000 0.901537 0.000000 16 H 0.000000 0.000000 0.000000 0.902380 Mulliken atomic charges: 1 1 C -0.177387 2 C -0.134593 3 C -0.147957 4 C -0.170971 5 H 0.128056 6 H 0.138042 7 H 0.074329 8 H 0.077883 9 C -0.157476 10 H 0.082187 11 H 0.090486 12 C -0.161330 13 H 0.076294 14 H 0.086351 15 H 0.098463 16 H 0.097620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049331 2 C 0.041754 3 C 0.023993 4 C -0.032929 9 C 0.015197 12 C 0.001316 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.177387 2 C -0.134593 3 C -0.147957 4 C -0.170971 5 H 0.128056 6 H 0.138042 7 H 0.074329 8 H 0.077883 9 C -0.157476 10 H 0.082187 11 H 0.090486 12 C -0.161330 13 H 0.076294 14 H 0.086351 15 H 0.098463 16 H 0.097620 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049331 2 C 0.041754 3 C 0.023993 4 C -0.032929 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015197 10 H 0.000000 11 H 0.000000 12 C 0.001316 13 H 0.000000 14 H 0.000000 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= 0.1283 Y= 0.0126 Z= 1.6351 Tot= 1.6402 N-N= 1.380517902044D+02 E-N=-2.327348140734D+02 KE=-2.097565133135D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.573 -0.655 62.713 8.488 0.307 30.066 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.144322285 0.010582568 -0.081812585 2 6 -0.008026447 0.050793584 0.088198545 3 6 0.008617965 0.030074371 0.098138813 4 6 0.146596703 0.018759050 -0.082599623 5 1 0.008948866 0.001673605 0.039431790 6 1 -0.011030424 0.007997685 0.037037423 7 1 -0.028659882 0.013949960 0.003111058 8 1 0.025980920 0.012167085 0.004322366 9 6 0.008166530 -0.052896245 -0.017468864 10 1 -0.006030612 -0.021081998 -0.003765796 11 1 -0.005925088 -0.019537726 -0.009523359 12 6 -0.014169167 -0.031056355 -0.013588298 13 1 0.008522529 -0.022006831 -0.005032862 14 1 0.008684074 -0.021896032 -0.008422404 15 1 -0.015686397 0.011981384 -0.022814573 16 1 0.018332718 0.010495896 -0.025211631 ------------------------------------------------------------------- Cartesian Forces: Max 0.146596703 RMS 0.043569308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117269276 RMS 0.023309889 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02933 -0.00547 0.00024 0.00802 0.01142 Eigenvalues --- 0.01465 0.01686 0.02367 0.03191 0.03222 Eigenvalues --- 0.03314 0.03550 0.03851 0.03875 0.04045 Eigenvalues --- 0.04427 0.05075 0.05169 0.05657 0.05758 Eigenvalues --- 0.06202 0.06455 0.07121 0.07257 0.08283 Eigenvalues --- 0.10452 0.16148 0.17342 0.28446 0.30504 Eigenvalues --- 0.31077 0.31212 0.31485 0.32719 0.34017 Eigenvalues --- 0.34993 0.38681 0.39568 0.40556 0.43900 Eigenvalues --- 0.44578 0.48754 Eigenvectors required to have negative eigenvalues: R5 R9 D25 D6 D24 1 0.66625 0.63797 -0.11075 0.10733 -0.10414 D3 D40 R14 D42 A6 1 0.10201 0.08841 -0.08680 -0.08582 0.07183 RFO step: Lambda0=8.396941236D-02 Lambda=-1.42718753D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03541623 RMS(Int)= 0.00408757 Iteration 2 RMS(Cart)= 0.00544755 RMS(Int)= 0.00063815 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00063814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81691 -0.02579 0.00000 -0.03726 -0.03692 2.77999 R2 2.87795 -0.11727 0.00000 -0.06814 -0.06764 2.81031 R3 2.11616 -0.00926 0.00000 -0.00402 -0.00402 2.11214 R4 2.02201 0.02559 0.00000 0.00799 0.00799 2.03000 R5 4.15740 -0.09063 0.00000 0.23745 0.23729 4.39468 R6 2.02201 0.02390 0.00000 0.00816 0.00816 2.03016 R7 2.87389 -0.04534 0.00000 -0.04375 -0.04370 2.83019 R8 2.01155 0.02943 0.00000 0.01425 0.01425 2.02580 R9 4.15740 -0.08974 0.00000 -0.00856 -0.00865 4.14874 R10 2.01155 0.02721 0.00000 0.01176 0.01176 2.02331 R11 2.11615 -0.01313 0.00000 -0.00620 -0.00620 2.10995 R12 2.11617 -0.01084 0.00000 -0.00692 -0.00692 2.10925 R13 2.11615 -0.01103 0.00000 -0.00642 -0.00642 2.10972 R14 2.79553 -0.01375 0.00000 -0.03451 -0.03502 2.76051 R15 2.11616 -0.00869 0.00000 -0.00934 -0.00934 2.10682 R16 2.11615 -0.00915 0.00000 -0.00805 -0.00805 2.10810 A1 1.95288 0.01925 0.00000 0.01930 0.01995 1.97284 A2 1.83680 0.02049 0.00000 0.02801 0.02719 1.86399 A3 1.92433 -0.00196 0.00000 0.01322 0.01184 1.93616 A4 1.94655 0.01835 0.00000 0.04194 0.04045 1.98700 A5 1.87263 -0.01435 0.00000 -0.04999 -0.04982 1.82281 A6 1.94964 0.00336 0.00000 0.03102 0.02893 1.97857 A7 1.82555 -0.00832 0.00000 -0.02420 -0.02373 1.80182 A8 1.91204 0.00393 0.00000 0.02681 0.02507 1.93711 A9 1.95377 -0.00378 0.00000 -0.03052 -0.03003 1.92375 A10 1.92449 0.01879 0.00000 0.01970 0.01938 1.94387 A11 1.93731 -0.01835 0.00000 -0.01078 -0.01005 1.92726 A12 1.92449 0.00626 0.00000 0.03181 0.03106 1.95555 A13 1.80795 -0.00638 0.00000 -0.02165 -0.02204 1.78592 A14 1.92685 0.00306 0.00000 0.01071 0.00969 1.93654 A15 1.94000 -0.00380 0.00000 -0.03273 -0.03261 1.90739 A16 1.92296 0.02386 0.00000 0.03034 0.03052 1.95348 A17 1.92433 -0.00111 0.00000 0.00913 0.00759 1.93192 A18 1.90020 0.01266 0.00000 0.02517 0.02419 1.92439 A19 1.95579 -0.01263 0.00000 -0.03624 -0.03660 1.91919 A20 1.95578 -0.01376 0.00000 -0.03040 -0.03033 1.92545 A21 1.76315 0.01083 0.00000 0.01805 0.01779 1.78094 A22 1.87565 0.00756 0.00000 0.01759 0.01641 1.89205 A23 1.95751 0.01228 0.00000 0.02001 0.02051 1.97801 A24 1.95680 -0.00497 0.00000 0.00930 0.00933 1.96613 A25 1.89653 -0.00317 0.00000 -0.01747 -0.01779 1.87874 A26 1.95445 -0.01286 0.00000 -0.03571 -0.03513 1.91932 A27 1.95453 -0.01188 0.00000 -0.03710 -0.03705 1.91748 A28 1.88999 0.02043 0.00000 0.04152 0.04105 1.93104 A29 1.89076 0.00367 0.00000 0.02490 0.02412 1.91488 A30 1.87561 0.00548 0.00000 0.02873 0.02675 1.90236 D1 3.13103 -0.01523 0.00000 -0.05107 -0.05212 3.07892 D2 1.14155 -0.00660 0.00000 -0.01536 -0.01496 1.12660 D3 -1.00585 0.00572 0.00000 0.03701 0.03799 -0.96786 D4 -1.06213 0.00553 0.00000 -0.00730 -0.00811 -1.07024 D5 -3.05161 0.01416 0.00000 0.02841 0.02905 -3.02256 D6 1.08417 0.02649 0.00000 0.08078 0.08200 1.16617 D7 -0.05898 0.00392 0.00000 -0.02427 -0.02412 -0.08310 D8 2.03884 0.03424 0.00000 0.03231 0.03246 2.07130 D9 -2.09686 -0.03213 0.00000 -0.07933 -0.07937 -2.17623 D10 0.00096 -0.00180 0.00000 -0.02276 -0.02280 -0.02184 D11 -1.06304 0.01937 0.00000 0.03419 0.03404 -1.02900 D12 3.13320 0.00400 0.00000 0.01610 0.01600 -3.13398 D13 1.02490 0.01451 0.00000 0.03073 0.03046 1.05536 D14 -3.13250 0.00915 0.00000 0.02142 0.02124 -3.11125 D15 1.06375 -0.00621 0.00000 0.00333 0.00321 1.06696 D16 -1.04455 0.00429 0.00000 0.01796 0.01766 -1.02689 D17 1.08181 0.01140 0.00000 0.01963 0.02007 1.10188 D18 -1.00513 -0.00397 0.00000 0.00154 0.00203 -1.00310 D19 -3.11343 0.00654 0.00000 0.01617 0.01649 -3.09694 D20 -3.11796 0.01525 0.00000 -0.00155 -0.00129 -3.11925 D21 1.05291 -0.00621 0.00000 -0.04758 -0.04761 1.00530 D22 -1.12472 0.00792 0.00000 -0.02255 -0.02271 -1.14743 D23 3.04615 -0.01355 0.00000 -0.06858 -0.06903 2.97712 D24 1.03297 -0.00535 0.00000 -0.04946 -0.04981 0.98316 D25 -1.07935 -0.02681 0.00000 -0.09549 -0.09613 -1.17548 D26 -3.13075 -0.00410 0.00000 0.02364 0.02316 -3.10759 D27 -1.02054 -0.01317 0.00000 -0.00123 -0.00101 -1.02156 D28 1.06553 -0.01898 0.00000 0.00626 0.00604 1.07157 D29 -1.06559 0.00552 0.00000 0.02933 0.02885 -1.03675 D30 1.04461 -0.00356 0.00000 0.00446 0.00467 1.04929 D31 3.13069 -0.00937 0.00000 0.01195 0.01172 -3.14078 D32 1.00365 0.00362 0.00000 0.01365 0.01325 1.01690 D33 3.11385 -0.00545 0.00000 -0.01122 -0.01092 3.10293 D34 -1.08326 -0.01126 0.00000 -0.00372 -0.00387 -1.08713 D35 0.00110 0.00060 0.00000 -0.01516 -0.01549 -0.01439 D36 2.12783 -0.00459 0.00000 -0.04393 -0.04464 2.08320 D37 -2.12619 0.01471 0.00000 0.02534 0.02578 -2.10040 D38 -2.08458 0.00355 0.00000 0.00777 0.00766 -2.07692 D39 0.04216 -0.00164 0.00000 -0.02100 -0.02149 0.02067 D40 2.07132 0.01766 0.00000 0.04827 0.04893 2.12025 D41 2.08644 -0.01151 0.00000 -0.03613 -0.03647 2.04997 D42 -2.07001 -0.01670 0.00000 -0.06489 -0.06562 -2.13563 D43 -0.04084 0.00260 0.00000 0.00438 0.00480 -0.03605 Item Value Threshold Converged? Maximum Force 0.117269 0.000450 NO RMS Force 0.023310 0.000300 NO Maximum Displacement 0.122584 0.001800 NO RMS Displacement 0.038121 0.001200 NO Predicted change in Energy=-1.534558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673073 -1.424243 0.491346 2 6 0 1.321919 -0.558026 -0.505060 3 6 0 -1.288560 -0.284914 -0.494516 4 6 0 -0.810852 -1.329526 0.466525 5 1 0 1.010160 -2.468685 0.279796 6 1 0 -1.265232 -2.319019 0.219353 7 1 0 -2.357851 -0.208803 -0.489168 8 1 0 2.395043 -0.569984 -0.457863 9 6 0 -0.673178 1.712657 0.176964 10 1 0 -1.063020 2.487630 -0.525366 11 1 0 -1.081048 1.922239 1.194857 12 6 0 0.783416 1.602429 0.166285 13 1 0 1.228371 2.342354 -0.539045 14 1 0 1.182649 1.791643 1.190631 15 1 0 0.978919 -0.731521 -1.508258 16 1 0 -0.921603 -0.453264 -1.486169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471107 0.000000 3 C 2.473459 2.624749 0.000000 4 C 1.487152 2.467367 1.497671 0.000000 5 H 1.117694 2.088973 3.263822 2.156069 0.000000 6 H 2.152123 3.212354 2.155861 1.116536 2.281110 7 H 3.409576 3.696339 1.072010 2.136019 4.128180 8 H 2.143813 1.074228 3.694799 3.421865 2.463150 9 C 3.428027 3.098641 2.195420 3.059032 4.508639 10 H 4.398917 3.868381 2.781873 3.951976 5.432441 11 H 3.843281 3.849115 2.787215 3.343269 4.948808 12 C 3.046076 2.325566 2.879550 3.350850 4.079003 13 H 3.944276 2.902088 3.638607 4.318831 4.885101 14 H 3.330254 2.900985 3.641248 3.773602 4.360020 15 H 2.138182 1.074317 2.523607 2.731420 2.493161 16 H 2.719624 2.450906 1.070689 2.143155 3.303372 6 7 8 9 10 6 H 0.000000 7 H 2.479684 0.000000 8 H 4.112828 4.766701 0.000000 9 C 4.075137 2.640808 3.876523 0.000000 10 H 4.868200 2.991429 4.616466 1.116166 0.000000 11 H 4.355893 3.001251 4.585397 1.116418 1.810845 12 C 4.424650 3.684799 2.776018 1.460798 2.161317 13 H 5.340564 4.401349 3.138379 2.127222 2.296032 14 H 4.881910 4.399847 3.124854 2.116094 2.910683 15 H 3.246691 3.527862 1.770546 3.397559 3.936817 16 H 2.551064 1.765384 3.474360 2.742068 3.097095 11 12 13 14 15 11 H 0.000000 12 C 2.153246 0.000000 13 H 2.918275 1.114883 0.000000 14 H 2.267465 1.115560 1.815806 0.000000 15 H 4.311930 2.879173 3.232694 3.700253 0.000000 16 H 3.585573 3.140631 3.651699 4.078326 1.920911 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 1.445610 -0.609018 -0.520752 2 6 0 0.616587 -1.301008 0.478259 3 6 0 0.242411 1.296858 0.498047 4 6 0 1.293745 0.869781 -0.479358 5 1 0 2.504671 -0.907360 -0.324228 6 1 0 2.267636 1.359774 -0.238325 7 1 0 0.124862 2.362382 0.504730 8 1 0 0.669585 -2.372329 0.419702 9 6 0 -1.737324 0.611067 -0.157859 10 1 0 -2.518779 0.963425 0.556984 11 1 0 -1.974126 1.020677 -1.169063 12 6 0 -1.570616 -0.840176 -0.163641 13 1 0 -2.284666 -1.320610 0.545076 14 1 0 -1.755862 -1.236162 -1.189971 15 1 0 0.788065 -0.961608 1.483028 16 1 0 0.436131 0.926788 1.483895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6472979 3.0002474 2.1433589 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 137.9969555644 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=883444. SCF Done: E(RAM1) = 0.310595696252 A.U. after 15 cycles Convg = 0.3322D-08 -V/T = 1.0148 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 -0.121723941 0.005536141 -0.076609801 2 6 -0.003893457 0.045798688 0.076929197 3 6 0.002684304 0.030325770 0.085850756 4 6 0.124032037 0.010679596 -0.075773330 5 1 0.010767661 0.003417513 0.038275521 6 1 -0.012783919 0.008274760 0.035995851 7 1 -0.022676102 0.011790248 0.002588534 8 1 0.020414956 0.010690993 0.004041735 9 6 0.006830591 -0.047744828 -0.016717993 10 1 -0.004917859 -0.019225022 -0.004401444 11 1 -0.005786195 -0.018136145 -0.008253046 12 6 -0.011899302 -0.026753042 -0.011129248 13 1 0.007453844 -0.020376928 -0.005391992 14 1 0.008835793 -0.020577412 -0.007609318 15 1 -0.013844329 0.013838582 -0.018200530 16 1 0.016505919 0.012461086 -0.019594893 ------------------------------------------------------------------- Cartesian Forces: Max 0.124032037 RMS 0.038086391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092960862 RMS 0.020272149 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.03846 -0.00477 0.00024 0.00802 0.01138 Eigenvalues --- 0.01465 0.01714 0.02366 0.03217 0.03223 Eigenvalues --- 0.03312 0.03559 0.03847 0.03872 0.04043 Eigenvalues --- 0.04443 0.05073 0.05163 0.05651 0.05737 Eigenvalues --- 0.06185 0.06498 0.07112 0.07234 0.08272 Eigenvalues --- 0.10436 0.16128 0.17457 0.28433 0.30515 Eigenvalues --- 0.31077 0.31211 0.31481 0.32721 0.34017 Eigenvalues --- 0.35004 0.38681 0.39568 0.40618 0.43898 Eigenvalues --- 0.44561 0.48767 Eigenvectors required to have negative eigenvalues: R5 R9 D25 D6 D24 1 0.70838 0.56362 -0.12693 0.12293 -0.11548 D3 D42 D40 R14 D23 1 0.11240 -0.09831 0.09263 -0.09195 -0.07559 RFO step: Lambda0=6.692920401D-02 Lambda=-1.25696675D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.04102705 RMS(Int)= 0.00368357 Iteration 2 RMS(Cart)= 0.00483431 RMS(Int)= 0.00071945 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00071944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77999 -0.02027 0.00000 -0.03739 -0.03698 2.74301 R2 2.81031 -0.09296 0.00000 -0.04814 -0.04761 2.76270 R3 2.11214 -0.00719 0.00000 -0.00446 -0.00446 2.10768 R4 2.03000 0.02045 0.00000 0.00701 0.00701 2.03700 R5 4.39468 -0.08168 0.00000 0.23246 0.23227 4.62696 R6 2.03016 0.01918 0.00000 0.00704 0.00704 2.03720 R7 2.83019 -0.03622 0.00000 -0.03994 -0.03991 2.79028 R8 2.02580 0.02347 0.00000 0.01342 0.01342 2.03923 R9 4.14874 -0.08245 0.00000 -0.06363 -0.06372 4.08503 R10 2.02331 0.02185 0.00000 0.01073 0.01073 2.03404 R11 2.10995 -0.01010 0.00000 -0.00623 -0.00623 2.10372 R12 2.10925 -0.00886 0.00000 -0.00586 -0.00586 2.10338 R13 2.10972 -0.00882 0.00000 -0.00545 -0.00545 2.10428 R14 2.76051 -0.01157 0.00000 -0.03515 -0.03569 2.72482 R15 2.10682 -0.00714 0.00000 -0.00896 -0.00896 2.09786 R16 2.10810 -0.00732 0.00000 -0.00754 -0.00754 2.10056 A1 1.97284 0.01707 0.00000 0.01785 0.01863 1.99147 A2 1.86399 0.01773 0.00000 0.03170 0.03071 1.89470 A3 1.93616 -0.00114 0.00000 0.01311 0.01151 1.94768 A4 1.98700 0.01553 0.00000 0.03898 0.03726 2.02426 A5 1.82281 -0.01268 0.00000 -0.05432 -0.05404 1.76877 A6 1.97857 0.00234 0.00000 0.03036 0.02786 2.00644 A7 1.80182 -0.00692 0.00000 -0.01920 -0.01866 1.78317 A8 1.93711 0.00310 0.00000 0.02456 0.02273 1.95984 A9 1.92375 -0.00410 0.00000 -0.03442 -0.03390 1.88985 A10 1.94387 0.01634 0.00000 0.01543 0.01514 1.95900 A11 1.92726 -0.01538 0.00000 -0.00700 -0.00617 1.92109 A12 1.95555 0.00491 0.00000 0.03131 0.03062 1.98618 A13 1.78592 -0.00586 0.00000 -0.01985 -0.02028 1.76563 A14 1.93654 0.00245 0.00000 0.00777 0.00684 1.94338 A15 1.90739 -0.00405 0.00000 -0.03370 -0.03365 1.87374 A16 1.95348 0.02057 0.00000 0.02834 0.02858 1.98206 A17 1.93192 -0.00040 0.00000 0.00804 0.00636 1.93827 A18 1.92439 0.01079 0.00000 0.02779 0.02670 1.95109 A19 1.91919 -0.01260 0.00000 -0.04003 -0.04046 1.87873 A20 1.92545 -0.01322 0.00000 -0.03279 -0.03270 1.89275 A21 1.78094 0.01079 0.00000 0.02442 0.02406 1.80500 A22 1.89205 0.00654 0.00000 0.01538 0.01400 1.90605 A23 1.97801 0.01121 0.00000 0.01864 0.01922 1.99723 A24 1.96613 -0.00413 0.00000 0.01028 0.01044 1.97657 A25 1.87874 -0.00195 0.00000 -0.02045 -0.02086 1.85788 A26 1.91932 -0.01180 0.00000 -0.03619 -0.03538 1.88394 A27 1.91748 -0.01194 0.00000 -0.03994 -0.03981 1.87767 A28 1.93104 0.01788 0.00000 0.04201 0.04126 1.97229 A29 1.91488 0.00322 0.00000 0.02659 0.02561 1.94049 A30 1.90236 0.00432 0.00000 0.02689 0.02457 1.92693 D1 3.07892 -0.01509 0.00000 -0.05544 -0.05653 3.02238 D2 1.12660 -0.00661 0.00000 -0.01895 -0.01864 1.10796 D3 -0.96786 0.00532 0.00000 0.04158 0.04246 -0.92540 D4 -1.07024 0.00646 0.00000 -0.00584 -0.00657 -1.07681 D5 -3.02256 0.01494 0.00000 0.03065 0.03132 -2.99123 D6 1.16617 0.02687 0.00000 0.09118 0.09242 1.25859 D7 -0.08310 0.00348 0.00000 -0.02815 -0.02796 -0.11106 D8 2.07130 0.03195 0.00000 0.03411 0.03423 2.10552 D9 -2.17623 -0.03021 0.00000 -0.09046 -0.09045 -2.26668 D10 -0.02184 -0.00174 0.00000 -0.02821 -0.02827 -0.05010 D11 -1.02900 0.01731 0.00000 0.03432 0.03396 -0.99505 D12 -3.13398 0.00370 0.00000 0.01696 0.01671 -3.11727 D13 1.05536 0.01325 0.00000 0.03151 0.03107 1.08643 D14 -3.11125 0.00825 0.00000 0.02166 0.02143 -3.08982 D15 1.06696 -0.00537 0.00000 0.00429 0.00419 1.07114 D16 -1.02689 0.00418 0.00000 0.01884 0.01854 -1.00835 D17 1.10188 0.01035 0.00000 0.01972 0.02018 1.12206 D18 -1.00310 -0.00326 0.00000 0.00236 0.00294 -1.00016 D19 -3.09694 0.00629 0.00000 0.01690 0.01729 -3.07965 D20 -3.11925 0.01442 0.00000 -0.00652 -0.00629 -3.12554 D21 1.00530 -0.00759 0.00000 -0.05737 -0.05752 0.94778 D22 -1.14743 0.00764 0.00000 -0.02595 -0.02602 -1.17345 D23 2.97712 -0.01437 0.00000 -0.07679 -0.07725 2.89987 D24 0.98316 -0.00509 0.00000 -0.05243 -0.05263 0.93053 D25 -1.17548 -0.02710 0.00000 -0.10328 -0.10386 -1.27933 D26 -3.10759 -0.00402 0.00000 0.02789 0.02731 -3.08028 D27 -1.02156 -0.01218 0.00000 0.00108 0.00141 -1.02015 D28 1.07157 -0.01711 0.00000 0.01139 0.01121 1.08278 D29 -1.03675 0.00477 0.00000 0.03181 0.03120 -1.00555 D30 1.04929 -0.00339 0.00000 0.00501 0.00530 1.05458 D31 -3.14078 -0.00832 0.00000 0.01531 0.01510 -3.12567 D32 1.01690 0.00284 0.00000 0.01608 0.01559 1.03249 D33 3.10293 -0.00532 0.00000 -0.01073 -0.01031 3.09262 D34 -1.08713 -0.01025 0.00000 -0.00042 -0.00050 -1.08763 D35 -0.01439 0.00005 0.00000 -0.01849 -0.01890 -0.03329 D36 2.08320 -0.00506 0.00000 -0.05065 -0.05153 2.03167 D37 -2.10040 0.01375 0.00000 0.02663 0.02709 -2.07332 D38 -2.07692 0.00320 0.00000 0.00549 0.00534 -2.07157 D39 0.02067 -0.00191 0.00000 -0.02667 -0.02728 -0.00661 D40 2.12025 0.01690 0.00000 0.05061 0.05134 2.17159 D41 2.04997 -0.01113 0.00000 -0.03800 -0.03835 2.01162 D42 -2.13563 -0.01623 0.00000 -0.07015 -0.07097 -2.20660 D43 -0.03605 0.00258 0.00000 0.00712 0.00764 -0.02841 Item Value Threshold Converged? Maximum Force 0.092961 0.000450 NO RMS Force 0.020272 0.000300 NO Maximum Displacement 0.143203 0.001800 NO RMS Displacement 0.043050 0.001200 NO Predicted change in Energy=-1.794260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669426 -1.423974 0.465568 2 6 0 1.352883 -0.624588 -0.534844 3 6 0 -1.271305 -0.262428 -0.497656 4 6 0 -0.786535 -1.294010 0.440982 5 1 0 0.988706 -2.486349 0.349845 6 1 0 -1.272979 -2.278839 0.259906 7 1 0 -2.346697 -0.173513 -0.487106 8 1 0 2.428815 -0.607618 -0.471398 9 6 0 -0.682269 1.700901 0.188881 10 1 0 -1.121109 2.448239 -0.509557 11 1 0 -1.104024 1.859292 1.207211 12 6 0 0.758382 1.642954 0.172176 13 1 0 1.212930 2.355749 -0.547355 14 1 0 1.178425 1.798454 1.189510 15 1 0 1.005038 -0.765819 -1.545405 16 1 0 -0.897480 -0.377484 -1.500444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451536 0.000000 3 C 2.458338 2.649321 0.000000 4 C 1.461957 2.444887 1.476551 0.000000 5 H 1.115335 2.093192 3.282032 2.140434 0.000000 6 H 2.132142 3.203642 2.154024 1.113241 2.272965 7 H 3.401210 3.727282 1.079113 2.133298 4.144226 8 H 2.154018 1.077935 3.716279 3.412044 2.505590 9 C 3.415915 3.173881 2.161702 3.007311 4.511223 10 H 4.376176 3.945065 2.714851 3.875550 5.435076 11 H 3.804601 3.903947 2.726949 3.260555 4.898897 12 C 3.082213 2.448480 2.863352 3.329382 4.139536 13 H 3.950660 2.983647 3.609535 4.277313 4.929620 14 H 3.341738 2.979087 3.618693 3.739612 4.370419 15 H 2.142386 1.078042 2.555957 2.726619 2.559777 16 H 2.723149 2.461214 1.076368 2.149759 3.380618 6 7 8 9 10 6 H 0.000000 7 H 2.478567 0.000000 8 H 4.126871 4.795227 0.000000 9 C 4.023968 2.596287 3.929895 0.000000 10 H 4.791702 2.894159 4.684194 1.113063 0.000000 11 H 4.248537 2.923567 4.624319 1.113535 1.815059 12 C 4.417532 3.657283 2.875693 1.441913 2.155395 13 H 5.320791 4.367120 3.204011 2.136036 2.336177 14 H 4.847460 4.373348 3.179823 2.114937 2.932048 15 H 3.276849 3.564400 1.790435 3.455353 3.990445 16 H 2.618203 1.780081 3.489432 2.686972 3.002762 11 12 13 14 15 11 H 0.000000 12 C 2.141648 0.000000 13 H 2.948431 1.110142 0.000000 14 H 2.283328 1.111568 1.824409 0.000000 15 H 4.349281 2.968689 3.283825 3.753041 0.000000 16 H 3.518128 3.101888 3.582286 4.034841 1.942267 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 1.470142 -0.524862 -0.522137 2 6 0 0.754862 -1.296362 0.477923 3 6 0 0.164832 1.286256 0.507157 4 6 0 1.214430 0.913305 -0.462099 5 1 0 2.558514 -0.752267 -0.434356 6 1 0 2.156796 1.480207 -0.289260 7 1 0 -0.017603 2.349722 0.522666 8 1 0 0.830306 -2.368093 0.390498 9 6 0 -1.753952 0.542058 -0.154201 10 1 0 -2.521581 0.899150 0.568392 11 1 0 -1.970183 0.969454 -1.159456 12 6 0 -1.570419 -0.888025 -0.171218 13 1 0 -2.225390 -1.418113 0.551578 14 1 0 -1.710438 -1.298780 -1.194575 15 1 0 0.886814 -0.958621 1.493155 16 1 0 0.333397 0.903125 1.498804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6614708 2.9849121 2.1413643 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.0884454447 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=883444. SCF Done: E(RAM1) = 0.292225859497 A.U. after 15 cycles Convg = 0.5980D-08 -V/T = 1.0139 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 -0.098478827 0.001533581 -0.071629317 2 6 -0.000206034 0.034935926 0.065218793 3 6 -0.002547604 0.025901186 0.073439188 4 6 0.100539948 0.004388353 -0.069847147 5 1 0.012438917 0.005365192 0.037333936 6 1 -0.014063381 0.008926921 0.035039594 7 1 -0.017603282 0.009536074 0.001919822 8 1 0.015813450 0.008630335 0.003454645 9 6 0.007323080 -0.039078362 -0.014629891 10 1 -0.003983292 -0.017502301 -0.005114502 11 1 -0.005477575 -0.016877238 -0.007046091 12 6 -0.012277904 -0.017754581 -0.006865379 13 1 0.006672781 -0.018998724 -0.005962287 14 1 0.009019640 -0.019524592 -0.006858320 15 1 -0.012485124 0.016356474 -0.014086253 16 1 0.015315210 0.014161757 -0.014366790 ------------------------------------------------------------------- Cartesian Forces: Max 0.100539948 RMS 0.032416672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071528610 RMS 0.017103222 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.06055 -0.00168 0.00024 0.00801 0.01137 Eigenvalues --- 0.01465 0.01800 0.02361 0.03214 0.03259 Eigenvalues --- 0.03307 0.03600 0.03833 0.03876 0.04038 Eigenvalues --- 0.04474 0.05062 0.05151 0.05624 0.05762 Eigenvalues --- 0.06155 0.06590 0.07090 0.07203 0.08237 Eigenvalues --- 0.10382 0.16068 0.17504 0.28362 0.30505 Eigenvalues --- 0.31076 0.31209 0.31466 0.32721 0.34016 Eigenvalues --- 0.34998 0.38680 0.39567 0.40643 0.43894 Eigenvalues --- 0.44536 0.48712 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 0.73937 0.47271 0.14564 -0.14340 0.12731 D24 D42 R14 D40 R2 1 -0.12435 -0.11105 -0.09946 0.09782 0.09415 RFO step: Lambda0=3.857261236D-02 Lambda=-1.09324406D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.04876525 RMS(Int)= 0.00152834 Iteration 2 RMS(Cart)= 0.00149672 RMS(Int)= 0.00068568 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00068568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74301 -0.01657 0.00000 -0.03673 -0.03631 2.70670 R2 2.76270 -0.06926 0.00000 -0.02328 -0.02284 2.73986 R3 2.10768 -0.00542 0.00000 -0.00443 -0.00443 2.10325 R4 2.03700 0.01612 0.00000 0.00693 0.00693 2.04393 R5 4.62696 -0.06828 0.00000 0.20190 0.20172 4.82868 R6 2.03720 0.01509 0.00000 0.00669 0.00669 2.04390 R7 2.79028 -0.02914 0.00000 -0.03419 -0.03422 2.75606 R8 2.03923 0.01835 0.00000 0.01337 0.01337 2.05260 R9 4.08503 -0.07153 0.00000 -0.15176 -0.15181 3.93322 R10 2.03404 0.01719 0.00000 0.01063 0.01063 2.04467 R11 2.10372 -0.00745 0.00000 -0.00559 -0.00559 2.09813 R12 2.10338 -0.00697 0.00000 -0.00389 -0.00389 2.09949 R13 2.10428 -0.00677 0.00000 -0.00361 -0.00361 2.10066 R14 2.72482 -0.01059 0.00000 -0.03165 -0.03211 2.69271 R15 2.09786 -0.00560 0.00000 -0.00777 -0.00777 2.09010 R16 2.10056 -0.00560 0.00000 -0.00632 -0.00632 2.09424 A1 1.99147 0.01451 0.00000 0.01456 0.01549 2.00696 A2 1.89470 0.01522 0.00000 0.03431 0.03334 1.92804 A3 1.94768 -0.00058 0.00000 0.00859 0.00700 1.95467 A4 2.02426 0.01248 0.00000 0.03233 0.03072 2.05497 A5 1.76877 -0.01120 0.00000 -0.05558 -0.05528 1.71348 A6 2.00644 0.00208 0.00000 0.02737 0.02486 2.03130 A7 1.78317 -0.00539 0.00000 -0.00903 -0.00848 1.77469 A8 1.95984 0.00242 0.00000 0.01907 0.01754 1.97738 A9 1.88985 -0.00496 0.00000 -0.03671 -0.03625 1.85359 A10 1.95900 0.01379 0.00000 0.00817 0.00799 1.96700 A11 1.92109 -0.01250 0.00000 -0.00008 0.00072 1.92181 A12 1.98618 0.00410 0.00000 0.02603 0.02564 2.01181 A13 1.76563 -0.00545 0.00000 -0.01576 -0.01613 1.74950 A14 1.94338 0.00205 0.00000 0.00192 0.00140 1.94477 A15 1.87374 -0.00452 0.00000 -0.02728 -0.02740 1.84633 A16 1.98206 0.01699 0.00000 0.02443 0.02477 2.00683 A17 1.93827 0.00023 0.00000 0.00356 0.00206 1.94033 A18 1.95109 0.00909 0.00000 0.02797 0.02698 1.97808 A19 1.87873 -0.01245 0.00000 -0.03897 -0.03944 1.83930 A20 1.89275 -0.01252 0.00000 -0.03105 -0.03097 1.86178 A21 1.80500 0.01026 0.00000 0.03341 0.03297 1.83797 A22 1.90605 0.00546 0.00000 0.00957 0.00837 1.91442 A23 1.99723 0.01004 0.00000 0.01341 0.01405 2.01128 A24 1.97657 -0.00292 0.00000 0.00820 0.00854 1.98511 A25 1.85788 -0.00098 0.00000 -0.02528 -0.02571 1.83217 A26 1.88394 -0.01085 0.00000 -0.03040 -0.02940 1.85454 A27 1.87767 -0.01193 0.00000 -0.03857 -0.03838 1.83929 A28 1.97229 0.01522 0.00000 0.03894 0.03794 2.01023 A29 1.94049 0.00314 0.00000 0.02561 0.02453 1.96502 A30 1.92693 0.00328 0.00000 0.02167 0.01952 1.94644 D1 3.02238 -0.01430 0.00000 -0.05490 -0.05589 2.96650 D2 1.10796 -0.00619 0.00000 -0.02403 -0.02397 1.08399 D3 -0.92540 0.00572 0.00000 0.04177 0.04235 -0.88305 D4 -1.07681 0.00739 0.00000 -0.00618 -0.00666 -1.08347 D5 -2.99123 0.01550 0.00000 0.02468 0.02526 -2.96598 D6 1.25859 0.02741 0.00000 0.09048 0.09158 1.35017 D7 -0.11106 0.00297 0.00000 -0.03259 -0.03238 -0.14344 D8 2.10552 0.02928 0.00000 0.02820 0.02825 2.13377 D9 -2.26668 -0.02815 0.00000 -0.09663 -0.09652 -2.36320 D10 -0.05010 -0.00183 0.00000 -0.03583 -0.03589 -0.08599 D11 -0.99505 0.01454 0.00000 0.03299 0.03228 -0.96276 D12 -3.11727 0.00299 0.00000 0.01767 0.01715 -3.10012 D13 1.08643 0.01153 0.00000 0.02967 0.02907 1.11550 D14 -3.08982 0.00703 0.00000 0.02148 0.02118 -3.06864 D15 1.07114 -0.00452 0.00000 0.00615 0.00604 1.07719 D16 -1.00835 0.00402 0.00000 0.01815 0.01797 -0.99038 D17 1.12206 0.00906 0.00000 0.01993 0.02032 1.14238 D18 -1.00016 -0.00249 0.00000 0.00460 0.00518 -0.99497 D19 -3.07965 0.00605 0.00000 0.01660 0.01711 -3.06254 D20 -3.12554 0.01308 0.00000 -0.01280 -0.01263 -3.13817 D21 0.94778 -0.00883 0.00000 -0.06125 -0.06153 0.88625 D22 -1.17345 0.00681 0.00000 -0.02745 -0.02739 -1.20084 D23 2.89987 -0.01511 0.00000 -0.07590 -0.07629 2.82358 D24 0.93053 -0.00530 0.00000 -0.04487 -0.04477 0.88576 D25 -1.27933 -0.02722 0.00000 -0.09332 -0.09368 -1.37301 D26 -3.08028 -0.00365 0.00000 0.03186 0.03126 -3.04902 D27 -1.02015 -0.01074 0.00000 0.00516 0.00552 -1.01463 D28 1.08278 -0.01463 0.00000 0.01757 0.01750 1.10028 D29 -1.00555 0.00397 0.00000 0.03291 0.03228 -0.97326 D30 1.05458 -0.00312 0.00000 0.00621 0.00654 1.06112 D31 -3.12567 -0.00701 0.00000 0.01861 0.01852 -3.10715 D32 1.03249 0.00209 0.00000 0.01764 0.01714 1.04963 D33 3.09262 -0.00499 0.00000 -0.00907 -0.00860 3.08402 D34 -1.08763 -0.00889 0.00000 0.00334 0.00338 -1.08425 D35 -0.03329 -0.00043 0.00000 -0.02244 -0.02294 -0.05623 D36 2.03167 -0.00575 0.00000 -0.05391 -0.05485 1.97682 D37 -2.07332 0.01275 0.00000 0.02492 0.02527 -2.04805 D38 -2.07157 0.00314 0.00000 -0.00316 -0.00337 -2.07494 D39 -0.00661 -0.00219 0.00000 -0.03462 -0.03529 -0.04190 D40 2.17159 0.01632 0.00000 0.04420 0.04483 2.21642 D41 2.01162 -0.01058 0.00000 -0.03526 -0.03553 1.97609 D42 -2.20660 -0.01591 0.00000 -0.06672 -0.06744 -2.27405 D43 -0.02841 0.00260 0.00000 0.01210 0.01268 -0.01573 Item Value Threshold Converged? Maximum Force 0.071529 0.000450 NO RMS Force 0.017103 0.000300 NO Maximum Displacement 0.174468 0.001800 NO RMS Displacement 0.049081 0.001200 NO Predicted change in Energy=-2.223785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674228 -1.419877 0.441860 2 6 0 1.386982 -0.687456 -0.561680 3 6 0 -1.248517 -0.219093 -0.494361 4 6 0 -0.765314 -1.248689 0.418607 5 1 0 0.966705 -2.493559 0.421480 6 1 0 -1.283116 -2.223181 0.296246 7 1 0 -2.330067 -0.119917 -0.479717 8 1 0 2.465190 -0.648016 -0.485690 9 6 0 -0.694832 1.665335 0.194456 10 1 0 -1.181059 2.386436 -0.496868 11 1 0 -1.127749 1.772592 1.212683 12 6 0 0.729928 1.669869 0.173499 13 1 0 1.187552 2.361328 -0.558465 14 1 0 1.170073 1.796496 1.182658 15 1 0 1.033509 -0.796141 -1.578079 16 1 0 -0.871307 -0.285159 -1.506316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432323 0.000000 3 C 2.452619 2.677639 0.000000 4 C 1.449872 2.430704 1.458445 0.000000 5 H 1.112992 2.098867 3.304416 2.132979 0.000000 6 H 2.120778 3.197486 2.154676 1.110282 2.269468 7 H 3.400734 3.761020 1.086187 2.128277 4.161134 8 H 2.159551 1.081602 3.738405 3.408038 2.544493 9 C 3.384385 3.231302 2.081370 2.923482 4.484266 10 H 4.337201 4.005976 2.606403 3.771613 5.410231 11 H 3.746084 3.940060 2.625908 3.144846 4.817965 12 C 3.101878 2.555228 2.815752 3.288436 4.177522 13 H 3.944827 3.055301 3.549241 4.219073 4.957720 14 H 3.337618 3.042988 3.567151 3.688177 4.361802 15 H 2.144360 1.081583 2.591346 2.725311 2.623723 16 H 2.733433 2.480736 1.081992 2.155215 3.460017 6 7 8 9 10 6 H 0.000000 7 H 2.474256 0.000000 8 H 4.140335 4.824253 0.000000 9 C 3.934081 2.513091 3.974913 0.000000 10 H 4.678463 2.757231 4.743749 1.111005 0.000000 11 H 4.102463 2.809160 4.653281 1.111623 1.817198 12 C 4.384433 3.604663 2.969555 1.424922 2.148192 13 H 5.277543 4.305395 3.270138 2.143518 2.369545 14 H 4.791833 4.322859 3.230534 2.114620 2.949009 15 H 3.303981 3.602405 1.806921 3.491118 4.025186 16 H 2.678572 1.791422 3.507928 2.593877 2.872691 11 12 13 14 15 11 H 0.000000 12 C 2.131061 0.000000 13 H 2.973919 1.106032 0.000000 14 H 2.298142 1.108225 1.830533 0.000000 15 H 4.365522 3.039966 3.321589 3.789734 0.000000 16 H 3.419512 3.034448 3.484425 3.966246 1.973469 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 1.495651 -0.426602 -0.519395 2 6 0 0.905896 -1.273341 0.473969 3 6 0 0.049441 1.263316 0.514045 4 6 0 1.113204 0.969636 -0.439488 5 1 0 2.601014 -0.555814 -0.534483 6 1 0 2.003008 1.622988 -0.320724 7 1 0 -0.209702 2.317784 0.541318 8 1 0 1.024962 -2.342254 0.359463 9 6 0 -1.750498 0.457065 -0.150996 10 1 0 -2.516023 0.807112 0.574104 11 1 0 -1.949601 0.902235 -1.149939 12 6 0 -1.542700 -0.952280 -0.182144 13 1 0 -2.137540 -1.531868 0.548301 14 1 0 -1.630975 -1.373081 -1.203564 15 1 0 0.989518 -0.941111 1.499860 16 1 0 0.199373 0.867246 1.509713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6964684 3.0039350 2.1582369 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.4390601920 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=883444. SCF Done: E(RAM1) = 0.269960611858 A.U. after 15 cycles Convg = 0.6635D-08 -V/T = 1.0128 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 -0.083136417 -0.002264344 -0.065526849 2 6 0.003435386 0.025289713 0.053505624 3 6 -0.006606417 0.022691760 0.061500653 4 6 0.083978212 -0.002208041 -0.063600353 5 1 0.013704249 0.007214985 0.036165084 6 1 -0.014571365 0.009603061 0.033830789 7 1 -0.013539002 0.007058063 0.000995175 8 1 0.012000182 0.006228795 0.002618345 9 6 0.004002886 -0.031264186 -0.012558545 10 1 -0.003053934 -0.015126695 -0.005572865 11 1 -0.004821908 -0.015029711 -0.005704234 12 6 -0.009614644 -0.009267956 -0.002600522 13 1 0.006111904 -0.017439452 -0.006425654 14 1 0.009173075 -0.018241542 -0.006179861 15 1 -0.011215592 0.018514399 -0.010462337 16 1 0.014153383 0.014241149 -0.009984450 ------------------------------------------------------------------- Cartesian Forces: Max 0.083978212 RMS 0.027911465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059969270 RMS 0.014333555 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.06707 0.00010 0.00067 0.00797 0.01131 Eigenvalues --- 0.01464 0.01799 0.02353 0.03204 0.03247 Eigenvalues --- 0.03297 0.03618 0.03810 0.03882 0.04029 Eigenvalues --- 0.04471 0.05043 0.05141 0.05546 0.05964 Eigenvalues --- 0.06135 0.06635 0.07061 0.07182 0.08183 Eigenvalues --- 0.10294 0.15969 0.17334 0.28325 0.30479 Eigenvalues --- 0.31074 0.31207 0.31450 0.32714 0.34015 Eigenvalues --- 0.34978 0.38678 0.39566 0.40560 0.43886 Eigenvalues --- 0.44523 0.48627 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.75085 -0.43725 -0.16148 0.14907 -0.13754 D24 D42 D23 D40 R14 1 0.12343 0.11567 0.10559 -0.09847 0.09463 RFO step: Lambda0=2.220058109D-02 Lambda=-9.31672209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.05523061 RMS(Int)= 0.00399940 Iteration 2 RMS(Cart)= 0.00337084 RMS(Int)= 0.00186867 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00186866 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70670 -0.01208 0.00000 -0.04937 -0.04865 2.65804 R2 2.73986 -0.05311 0.00000 -0.05319 -0.05167 2.68820 R3 2.10325 -0.00402 0.00000 -0.00964 -0.00964 2.09361 R4 2.04393 0.01237 0.00000 0.01312 0.01312 2.05705 R5 4.82868 -0.05528 0.00000 0.12964 0.12916 4.95784 R6 2.04390 0.01164 0.00000 0.01056 0.01056 2.05446 R7 2.75606 -0.02195 0.00000 -0.06099 -0.06034 2.69572 R8 2.05260 0.01414 0.00000 0.01697 0.01697 2.06956 R9 3.93322 -0.05997 0.00000 -0.03761 -0.03795 3.89527 R10 2.04467 0.01340 0.00000 0.01539 0.01539 2.06005 R11 2.09813 -0.00536 0.00000 -0.00904 -0.00904 2.08909 R12 2.09949 -0.00501 0.00000 -0.00801 -0.00801 2.09148 R13 2.10066 -0.00480 0.00000 -0.00686 -0.00686 2.09381 R14 2.69271 -0.00655 0.00000 -0.04799 -0.04952 2.64320 R15 2.09010 -0.00412 0.00000 -0.00982 -0.00982 2.08027 R16 2.09424 -0.00407 0.00000 -0.00888 -0.00888 2.08537 A1 2.00696 0.01219 0.00000 0.03186 0.03118 2.03813 A2 1.92804 0.01308 0.00000 0.06430 0.06051 1.98855 A3 1.95467 -0.00050 0.00000 0.02591 0.01982 1.97449 A4 2.05497 0.00971 0.00000 0.03290 0.03020 2.08517 A5 1.71348 -0.00945 0.00000 -0.05698 -0.05532 1.65816 A6 2.03130 0.00175 0.00000 0.04411 0.03844 2.06974 A7 1.77469 -0.00419 0.00000 -0.01528 -0.01574 1.75894 A8 1.97738 0.00190 0.00000 0.02274 0.01906 1.99644 A9 1.85359 -0.00571 0.00000 -0.07455 -0.07280 1.78079 A10 1.96700 0.01138 0.00000 0.03614 0.03451 2.00151 A11 1.92181 -0.00966 0.00000 -0.02944 -0.02720 1.89461 A12 2.01181 0.00309 0.00000 0.04173 0.03894 2.05075 A13 1.74950 -0.00499 0.00000 -0.03187 -0.03258 1.71692 A14 1.94477 0.00173 0.00000 0.01730 0.01461 1.95939 A15 1.84633 -0.00436 0.00000 -0.05286 -0.05243 1.79390 A16 2.00683 0.01383 0.00000 0.03696 0.03688 2.04370 A17 1.94033 0.00067 0.00000 0.02805 0.02267 1.96300 A18 1.97808 0.00746 0.00000 0.04627 0.04196 2.02003 A19 1.83930 -0.01151 0.00000 -0.06490 -0.06501 1.77428 A20 1.86178 -0.01118 0.00000 -0.06125 -0.06105 1.80073 A21 1.83797 0.00888 0.00000 0.02564 0.02494 1.86291 A22 1.91442 0.00426 0.00000 0.02504 0.02078 1.93520 A23 2.01128 0.00880 0.00000 0.03639 0.03674 2.04802 A24 1.98511 -0.00181 0.00000 0.02180 0.02156 2.00668 A25 1.83217 -0.00075 0.00000 -0.00787 -0.00826 1.82391 A26 1.85454 -0.00962 0.00000 -0.06678 -0.06568 1.78886 A27 1.83929 -0.01139 0.00000 -0.07297 -0.07232 1.76697 A28 2.01023 0.01271 0.00000 0.05339 0.05174 2.06198 A29 1.96502 0.00309 0.00000 0.04127 0.03885 2.00387 A30 1.94644 0.00227 0.00000 0.02867 0.02190 1.96834 D1 2.96650 -0.01272 0.00000 -0.05449 -0.05570 2.91080 D2 1.08399 -0.00525 0.00000 -0.01296 -0.01236 1.07163 D3 -0.88305 0.00647 0.00000 0.09259 0.09380 -0.78925 D4 -1.08347 0.00834 0.00000 0.06479 0.06486 -1.01861 D5 -2.96598 0.01580 0.00000 0.10631 0.10819 -2.85778 D6 1.35017 0.02752 0.00000 0.21187 0.21435 1.56452 D7 -0.14344 0.00257 0.00000 -0.01027 -0.01017 -0.15360 D8 2.13377 0.02641 0.00000 0.11577 0.11579 2.24957 D9 -2.36320 -0.02578 0.00000 -0.15075 -0.15029 -2.51349 D10 -0.08599 -0.00194 0.00000 -0.02471 -0.02433 -0.11032 D11 -0.96276 0.01182 0.00000 0.02558 0.02507 -0.93770 D12 -3.10012 0.00234 0.00000 0.00146 0.00167 -3.09845 D13 1.11550 0.00975 0.00000 0.03524 0.03354 1.14904 D14 -3.06864 0.00581 0.00000 0.01363 0.01397 -3.05467 D15 1.07719 -0.00367 0.00000 -0.01049 -0.00942 1.06776 D16 -0.99038 0.00374 0.00000 0.02329 0.02244 -0.96794 D17 1.14238 0.00781 0.00000 0.02454 0.02566 1.16804 D18 -0.99497 -0.00167 0.00000 0.00042 0.00226 -0.99271 D19 -3.06254 0.00574 0.00000 0.03420 0.03413 -3.02841 D20 -3.13817 0.01107 0.00000 0.02509 0.02590 -3.11227 D21 0.88625 -0.01008 0.00000 -0.09470 -0.09472 0.79154 D22 -1.20084 0.00561 0.00000 -0.01105 -0.01148 -1.21232 D23 2.82358 -0.01554 0.00000 -0.13084 -0.13209 2.69149 D24 0.88576 -0.00519 0.00000 -0.07326 -0.07410 0.81166 D25 -1.37301 -0.02634 0.00000 -0.19305 -0.19471 -1.56772 D26 -3.04902 -0.00344 0.00000 0.00761 0.00663 -3.04239 D27 -1.01463 -0.00914 0.00000 -0.02252 -0.02127 -1.03590 D28 1.10028 -0.01226 0.00000 -0.01474 -0.01479 1.08549 D29 -0.97326 0.00301 0.00000 0.02028 0.01899 -0.95428 D30 1.06112 -0.00269 0.00000 -0.00985 -0.00891 1.05221 D31 -3.10715 -0.00581 0.00000 -0.00207 -0.00243 -3.10958 D32 1.04963 0.00142 0.00000 0.00850 0.00706 1.05669 D33 3.08402 -0.00428 0.00000 -0.02163 -0.02084 3.06317 D34 -1.08425 -0.00739 0.00000 -0.01385 -0.01437 -1.09862 D35 -0.05623 -0.00072 0.00000 -0.00781 -0.00804 -0.06426 D36 1.97682 -0.00624 0.00000 -0.06647 -0.06772 1.90910 D37 -2.04805 0.01172 0.00000 0.06337 0.06459 -1.98346 D38 -2.07494 0.00292 0.00000 0.03569 0.03592 -2.03902 D39 -0.04190 -0.00260 0.00000 -0.02297 -0.02376 -0.06566 D40 2.21642 0.01536 0.00000 0.10687 0.10854 2.32496 D41 1.97609 -0.00964 0.00000 -0.05451 -0.05520 1.92089 D42 -2.27405 -0.01516 0.00000 -0.11317 -0.11488 -2.38893 D43 -0.01573 0.00280 0.00000 0.01667 0.01742 0.00169 Item Value Threshold Converged? Maximum Force 0.059969 0.000450 NO RMS Force 0.014334 0.000300 NO Maximum Displacement 0.213992 0.001800 NO RMS Displacement 0.055761 0.001200 NO Predicted change in Energy=-3.912047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668341 -1.398549 0.393334 2 6 0 1.413035 -0.726467 -0.592665 3 6 0 -1.249252 -0.211032 -0.512067 4 6 0 -0.741182 -1.207676 0.373095 5 1 0 0.962147 -2.457372 0.534720 6 1 0 -1.297248 -2.162988 0.390355 7 1 0 -2.335572 -0.077226 -0.474781 8 1 0 2.495207 -0.661180 -0.494831 9 6 0 -0.693982 1.642329 0.199009 10 1 0 -1.226936 2.317833 -0.497109 11 1 0 -1.151803 1.673419 1.207514 12 6 0 0.704219 1.677229 0.183849 13 1 0 1.199485 2.322761 -0.557658 14 1 0 1.176982 1.729734 1.179597 15 1 0 1.055571 -0.747623 -1.619173 16 1 0 -0.866805 -0.202224 -1.532875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406576 0.000000 3 C 2.430455 2.712921 0.000000 4 C 1.422532 2.409337 1.426515 0.000000 5 H 1.107889 2.114315 3.321459 2.118772 0.000000 6 H 2.109008 3.221110 2.151000 1.105499 2.283061 7 H 3.394556 3.806240 1.095165 2.130467 4.190363 8 H 2.161015 1.088545 3.771459 3.395021 2.576150 9 C 3.337758 3.267638 2.061286 2.855707 4.434300 10 H 4.265731 4.030675 2.529008 3.663663 5.353442 11 H 3.662349 3.946960 2.552961 3.027470 4.688803 12 C 3.083112 2.623575 2.804617 3.232287 4.157471 13 H 3.877454 3.056897 3.523989 4.134788 4.909102 14 H 3.265437 3.038018 3.537641 3.599747 4.241919 15 H 2.150310 1.087174 2.612628 2.721966 2.751585 16 H 2.738275 2.521209 1.090134 2.158573 3.564506 6 7 8 9 10 6 H 0.000000 7 H 2.485353 0.000000 8 H 4.173930 4.865987 0.000000 9 C 3.857587 2.470967 3.994808 0.000000 10 H 4.568402 2.639296 4.767481 1.106763 0.000000 11 H 3.925165 2.701144 4.652850 1.107994 1.823912 12 C 4.335410 3.571027 3.022648 1.398719 2.145562 13 H 5.220569 4.273574 3.253728 2.149593 2.427182 14 H 4.679530 4.282534 3.202795 2.114166 2.989318 15 H 3.402530 3.641280 1.828707 3.475427 3.983201 16 H 2.780052 1.814515 3.548422 2.536073 2.748308 11 12 13 14 15 11 H 0.000000 12 C 2.119605 0.000000 13 H 3.010986 1.100833 0.000000 14 H 2.329633 1.103528 1.835822 0.000000 15 H 4.327136 3.042079 3.251889 3.739673 0.000000 16 H 3.333016 2.991255 3.405313 3.907305 2.000110 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 1.489874 -0.353112 -0.497439 2 6 0 1.012222 -1.248451 0.476559 3 6 0 -0.010831 1.263754 0.522726 4 6 0 1.031021 0.990712 -0.412656 5 1 0 2.579401 -0.430075 -0.682982 6 1 0 1.859464 1.722340 -0.435655 7 1 0 -0.353431 2.303881 0.534851 8 1 0 1.153716 -2.318529 0.335700 9 6 0 -1.747433 0.383625 -0.154389 10 1 0 -2.486399 0.750188 0.583504 11 1 0 -1.904569 0.861681 -1.141517 12 6 0 -1.510779 -0.994285 -0.196506 13 1 0 -2.019869 -1.631390 0.542924 14 1 0 -1.508529 -1.433048 -1.209055 15 1 0 1.002690 -0.929888 1.515970 16 1 0 0.093083 0.851388 1.526493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112907 3.0526502 2.1873128 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.9798593295 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=883444. SCF Done: E(RAM1) = 0.230416477539 A.U. after 15 cycles Convg = 0.5810D-08 -V/T = 1.0109 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 -0.041157437 -0.008663398 -0.056682215 2 6 0.008157301 0.009124920 0.038359997 3 6 -0.013661929 0.006335970 0.039762326 4 6 0.040751638 -0.006229486 -0.054823253 5 1 0.014916419 0.009840642 0.033441860 6 1 -0.014157615 0.010774397 0.031542602 7 1 -0.007091195 0.003646669 -0.000113497 8 1 0.006390154 0.001909650 0.000982644 9 6 0.007363492 -0.009888299 -0.004321051 10 1 -0.002212000 -0.012591365 -0.006496806 11 1 -0.004597698 -0.013011256 -0.004092531 12 6 -0.010769769 0.003386923 0.002148216 13 1 0.004683649 -0.015337410 -0.007261813 14 1 0.008258522 -0.016770795 -0.005023961 15 1 -0.008757543 0.021588139 -0.004320439 16 1 0.011884009 0.015884697 -0.003102079 ------------------------------------------------------------------- Cartesian Forces: Max 0.056682215 RMS 0.019546445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035288647 RMS 0.009782136 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.08280 -0.00172 0.00020 0.00806 0.01145 Eigenvalues --- 0.01464 0.02099 0.02335 0.03177 0.03274 Eigenvalues --- 0.03323 0.03697 0.03752 0.03944 0.04010 Eigenvalues --- 0.04430 0.04985 0.05120 0.05333 0.05655 Eigenvalues --- 0.06007 0.06878 0.07037 0.07075 0.08028 Eigenvalues --- 0.10102 0.15746 0.17237 0.28343 0.30510 Eigenvalues --- 0.31072 0.31204 0.31427 0.32703 0.34013 Eigenvalues --- 0.35003 0.38676 0.39566 0.40666 0.43872 Eigenvalues --- 0.44476 0.48601 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.67017 -0.47013 -0.20254 0.18578 -0.15987 D24 D42 R2 D40 D23 1 0.13989 0.13790 -0.13327 -0.12452 0.11298 RFO step: Lambda0=1.008883862D-03 Lambda=-6.89165924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.05619318 RMS(Int)= 0.00408202 Iteration 2 RMS(Cart)= 0.00565914 RMS(Int)= 0.00088029 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00088028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65804 -0.00926 0.00000 -0.01853 -0.01857 2.63948 R2 2.68820 -0.01319 0.00000 -0.00488 -0.00440 2.68379 R3 2.09361 -0.00118 0.00000 -0.00755 -0.00755 2.08605 R4 2.05705 0.00656 0.00000 0.00712 0.00712 2.06417 R5 4.95784 -0.03529 0.00000 -0.23285 -0.23310 4.72474 R6 2.05446 0.00654 0.00000 0.00557 0.00557 2.06003 R7 2.69572 -0.01376 0.00000 -0.03659 -0.03611 2.65961 R8 2.06956 0.00748 0.00000 0.00276 0.00276 2.07233 R9 3.89527 -0.03427 0.00000 0.08120 0.08118 3.97645 R10 2.06005 0.00720 0.00000 0.00430 0.00430 2.06435 R11 2.08909 -0.00170 0.00000 -0.00571 -0.00571 2.08338 R12 2.09148 -0.00253 0.00000 -0.00593 -0.00593 2.08555 R13 2.09381 -0.00219 0.00000 -0.00481 -0.00481 2.08899 R14 2.64320 -0.00506 0.00000 -0.02118 -0.02164 2.62156 R15 2.08027 -0.00200 0.00000 -0.00206 -0.00206 2.07821 R16 2.08537 -0.00179 0.00000 -0.00244 -0.00244 2.08293 A1 2.03813 0.00833 0.00000 0.01566 0.01529 2.05343 A2 1.98855 0.00904 0.00000 0.04116 0.03867 2.02722 A3 1.97449 -0.00013 0.00000 0.02215 0.01917 1.99367 A4 2.08517 0.00574 0.00000 0.00092 0.00065 2.08582 A5 1.65816 -0.00674 0.00000 0.01083 0.01163 1.66979 A6 2.06974 0.00194 0.00000 0.01805 0.01781 2.08755 A7 1.75894 -0.00214 0.00000 -0.00141 -0.00181 1.75713 A8 1.99644 0.00104 0.00000 0.00305 0.00251 1.99895 A9 1.78079 -0.00727 0.00000 -0.05127 -0.05137 1.72942 A10 2.00151 0.00779 0.00000 0.03287 0.03160 2.03311 A11 1.89461 -0.00775 0.00000 -0.04358 -0.04314 1.85147 A12 2.05075 0.00338 0.00000 0.02267 0.02016 2.07091 A13 1.71692 -0.00261 0.00000 -0.00294 -0.00245 1.71447 A14 1.95939 0.00095 0.00000 0.01598 0.01466 1.97405 A15 1.79390 -0.00574 0.00000 -0.04736 -0.04734 1.74656 A16 2.04370 0.00807 0.00000 0.00884 0.00941 2.05312 A17 1.96300 0.00224 0.00000 0.03461 0.03194 1.99494 A18 2.02003 0.00467 0.00000 0.02636 0.02384 2.04388 A19 1.77428 -0.00999 0.00000 -0.03747 -0.03682 1.73747 A20 1.80073 -0.00962 0.00000 -0.04312 -0.04315 1.75758 A21 1.86291 0.00689 0.00000 -0.00528 -0.00536 1.85755 A22 1.93520 0.00270 0.00000 0.01812 0.01605 1.95125 A23 2.04802 0.00655 0.00000 0.02729 0.02630 2.07432 A24 2.00668 -0.00006 0.00000 0.01931 0.01873 2.02541 A25 1.82391 0.00262 0.00000 0.03711 0.03671 1.86062 A26 1.78886 -0.00933 0.00000 -0.05252 -0.05291 1.73595 A27 1.76697 -0.01131 0.00000 -0.04860 -0.04853 1.71843 A28 2.06198 0.00831 0.00000 0.01658 0.01695 2.07893 A29 2.00387 0.00268 0.00000 0.01920 0.01958 2.02345 A30 1.96834 0.00145 0.00000 0.00791 0.00535 1.97369 D1 2.91080 -0.00961 0.00000 0.01487 0.01455 2.92535 D2 1.07163 -0.00440 0.00000 0.00969 0.00938 1.08102 D3 -0.78925 0.00760 0.00000 0.05849 0.05811 -0.73114 D4 -1.01861 0.01001 0.00000 0.11526 0.11576 -0.90285 D5 -2.85778 0.01521 0.00000 0.11008 0.11060 -2.74718 D6 1.56452 0.02721 0.00000 0.15887 0.15933 1.72385 D7 -0.15360 0.00227 0.00000 0.03409 0.03355 -0.12006 D8 2.24957 0.02209 0.00000 0.12940 0.12967 2.37924 D9 -2.51349 -0.02114 0.00000 -0.07382 -0.07433 -2.58782 D10 -0.11032 -0.00132 0.00000 0.02149 0.02180 -0.08852 D11 -0.93770 0.00742 0.00000 -0.00218 -0.00228 -0.93998 D12 -3.09845 0.00123 0.00000 -0.01298 -0.01207 -3.11052 D13 1.14904 0.00672 0.00000 0.01291 0.01204 1.16108 D14 -3.05467 0.00377 0.00000 -0.00582 -0.00580 -3.06047 D15 1.06776 -0.00242 0.00000 -0.01661 -0.01559 1.05217 D16 -0.96794 0.00306 0.00000 0.00928 0.00853 -0.95941 D17 1.16804 0.00578 0.00000 0.00827 0.00810 1.17614 D18 -0.99271 -0.00041 0.00000 -0.00252 -0.00169 -0.99440 D19 -3.02841 0.00507 0.00000 0.02337 0.02243 -3.00599 D20 -3.11227 0.00920 0.00000 0.04978 0.05064 -3.06163 D21 0.79154 -0.01032 0.00000 -0.05173 -0.05132 0.74022 D22 -1.21232 0.00536 0.00000 0.03687 0.03684 -1.17548 D23 2.69149 -0.01415 0.00000 -0.06463 -0.06512 2.62637 D24 0.81166 -0.00568 0.00000 -0.04237 -0.04280 0.76885 D25 -1.56772 -0.02519 0.00000 -0.14387 -0.14476 -1.71248 D26 -3.04239 -0.00283 0.00000 -0.02943 -0.02875 -3.07114 D27 -1.03590 -0.00670 0.00000 -0.03764 -0.03648 -1.07238 D28 1.08549 -0.00838 0.00000 -0.03944 -0.03830 1.04719 D29 -0.95428 0.00183 0.00000 -0.00987 -0.01004 -0.96431 D30 1.05221 -0.00203 0.00000 -0.01808 -0.01776 1.03445 D31 -3.10958 -0.00372 0.00000 -0.01988 -0.01959 -3.12917 D32 1.05669 0.00046 0.00000 -0.00664 -0.00749 1.04920 D33 3.06317 -0.00341 0.00000 -0.01485 -0.01522 3.04796 D34 -1.09862 -0.00509 0.00000 -0.01665 -0.01704 -1.11566 D35 -0.06426 -0.00080 0.00000 0.01520 0.01579 -0.04847 D36 1.90910 -0.00637 0.00000 -0.01599 -0.01587 1.89322 D37 -1.98346 0.00990 0.00000 0.04266 0.04297 -1.94050 D38 -2.03902 0.00336 0.00000 0.05080 0.05158 -1.98745 D39 -0.06566 -0.00221 0.00000 0.01961 0.01991 -0.04575 D40 2.32496 0.01406 0.00000 0.07826 0.07875 2.40372 D41 1.92089 -0.00821 0.00000 -0.03072 -0.03071 1.89018 D42 -2.38893 -0.01377 0.00000 -0.06191 -0.06238 -2.45131 D43 0.00169 0.00250 0.00000 -0.00326 -0.00354 -0.00184 Item Value Threshold Converged? Maximum Force 0.035289 0.000450 NO RMS Force 0.009782 0.000300 NO Maximum Displacement 0.257349 0.001800 NO RMS Displacement 0.060332 0.001200 NO Predicted change in Energy=-3.104442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657796 -1.359978 0.367369 2 6 0 1.402949 -0.662408 -0.586075 3 6 0 -1.289843 -0.245376 -0.536160 4 6 0 -0.753522 -1.202977 0.344831 5 1 0 0.995893 -2.386191 0.593542 6 1 0 -1.316605 -2.142691 0.468666 7 1 0 -2.373309 -0.084512 -0.483106 8 1 0 2.487646 -0.594389 -0.476761 9 6 0 -0.670908 1.628895 0.193138 10 1 0 -1.202921 2.286107 -0.516103 11 1 0 -1.148326 1.629065 1.190176 12 6 0 0.716252 1.615681 0.181959 13 1 0 1.251198 2.225665 -0.560459 14 1 0 1.206243 1.608472 1.169272 15 1 0 1.047707 -0.611440 -1.615430 16 1 0 -0.898044 -0.192955 -1.554543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396750 0.000000 3 C 2.419090 2.725350 0.000000 4 C 1.420202 2.410222 1.407404 0.000000 5 H 1.103892 2.128055 3.329249 2.126570 0.000000 6 H 2.126302 3.271038 2.147136 1.102479 2.328633 7 H 3.396722 3.821609 1.096628 2.135453 4.220002 8 H 2.155698 1.092311 3.794043 3.398612 2.565430 9 C 3.275541 3.187181 2.104246 2.837136 4.365715 10 H 4.187687 3.935632 2.533055 3.621723 5.281710 11 H 3.587961 3.861984 2.552213 2.981768 4.590852 12 C 2.982002 2.500224 2.829071 3.183017 4.032689 13 H 3.750977 2.892171 3.544506 4.073579 4.760895 14 H 3.123385 2.876948 3.546223 3.524858 4.041416 15 H 2.154954 1.090122 2.600570 2.727080 2.834075 16 H 2.734287 2.540253 1.092409 2.156074 3.607153 6 7 8 9 10 6 H 0.000000 7 H 2.501718 0.000000 8 H 4.214665 4.887628 0.000000 9 C 3.836366 2.508234 3.920232 0.000000 10 H 4.538386 2.643999 4.681783 1.103625 0.000000 11 H 3.843831 2.690130 4.576322 1.105447 1.829227 12 C 4.282531 3.588643 2.907948 1.387268 2.149415 13 H 5.170614 4.298832 3.080344 2.149077 2.455264 14 H 4.574586 4.290657 3.033812 2.115881 3.017242 15 H 3.504020 3.641862 1.835833 3.353156 3.830095 16 H 2.840781 1.826511 3.575705 2.534781 2.705006 11 12 13 14 15 11 H 0.000000 12 C 2.119748 0.000000 13 H 3.029583 1.099742 0.000000 14 H 2.354752 1.102239 1.837095 0.000000 15 H 4.208782 2.881066 3.033734 3.564787 0.000000 16 H 3.303919 2.982039 3.384844 3.884885 1.991177 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 1.445104 -0.395777 -0.465208 2 6 0 0.914308 -1.270979 0.485154 3 6 0 0.044391 1.311539 0.522249 4 6 0 1.051331 0.967125 -0.398748 5 1 0 2.506307 -0.548413 -0.728130 6 1 0 1.877375 1.685060 -0.531718 7 1 0 -0.299826 2.352585 0.504044 8 1 0 1.028241 -2.348536 0.347189 9 6 0 -1.719204 0.398869 -0.173894 10 1 0 -2.434882 0.794297 0.567341 11 1 0 -1.831514 0.892257 -1.156731 12 6 0 -1.470112 -0.965560 -0.202144 13 1 0 -1.956925 -1.613852 0.540933 14 1 0 -1.410454 -1.424087 -1.202707 15 1 0 0.835756 -0.953631 1.525099 16 1 0 0.091015 0.893019 1.530230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6318648 3.2090601 2.2453593 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 139.6313072662 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=883444. SCF Done: E(RAM1) = 0.199195601582 A.U. after 14 cycles Convg = 0.6774D-08 -V/T = 1.0094 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 -0.031929256 -0.011745300 -0.049998447 2 6 0.007751299 0.009734975 0.032650211 3 6 -0.015328024 0.003641552 0.028263853 4 6 0.032213279 -0.010899956 -0.046688536 5 1 0.012865779 0.010669658 0.030119376 6 1 -0.011367422 0.011029451 0.029170194 7 1 -0.004781455 0.002319567 -0.000378406 8 1 0.004035169 0.000960631 0.000281902 9 6 0.005619582 -0.003065288 -0.000959654 10 1 -0.001934460 -0.011004404 -0.006407702 11 1 -0.004563064 -0.011410069 -0.003506870 12 6 -0.004850494 0.002335696 0.000976487 13 1 0.003219321 -0.013643226 -0.006909267 14 1 0.006384390 -0.014983304 -0.004526025 15 1 -0.007149132 0.020225506 -0.001135065 16 1 0.009814489 0.015834512 -0.000952049 ------------------------------------------------------------------- Cartesian Forces: Max 0.049998447 RMS 0.016668322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031906999 RMS 0.008227307 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.08261 -0.00358 0.00029 0.00818 0.01178 Eigenvalues --- 0.01463 0.02219 0.02322 0.03150 0.03259 Eigenvalues --- 0.03314 0.03669 0.03726 0.03974 0.04000 Eigenvalues --- 0.04354 0.04942 0.05134 0.05234 0.05585 Eigenvalues --- 0.05898 0.06724 0.07015 0.07041 0.07904 Eigenvalues --- 0.09982 0.15636 0.17032 0.28312 0.30483 Eigenvalues --- 0.31070 0.31204 0.31421 0.32704 0.34012 Eigenvalues --- 0.34984 0.38675 0.39564 0.40656 0.43861 Eigenvalues --- 0.44450 0.48680 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.67669 -0.46591 -0.20098 0.18613 -0.15973 D24 D42 R2 D40 D23 1 0.14233 0.13989 -0.13507 -0.12560 0.11154 RFO step: Lambda0=5.442335384D-04 Lambda=-5.94526732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05351486 RMS(Int)= 0.00400995 Iteration 2 RMS(Cart)= 0.00566017 RMS(Int)= 0.00079834 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00079833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00669 0.00000 -0.01616 -0.01601 2.62347 R2 2.68379 -0.00752 0.00000 -0.00272 -0.00228 2.68151 R3 2.08605 0.00019 0.00000 -0.00215 -0.00215 2.08391 R4 2.06417 0.00410 0.00000 0.00397 0.00397 2.06814 R5 4.72474 -0.03191 0.00000 -0.23460 -0.23500 4.48973 R6 2.06003 0.00435 0.00000 0.00378 0.00378 2.06381 R7 2.65961 -0.00629 0.00000 -0.01861 -0.01833 2.64128 R8 2.07233 0.00505 0.00000 0.00023 0.00023 2.07256 R9 3.97645 -0.02455 0.00000 0.09702 0.09717 4.07362 R10 2.06435 0.00517 0.00000 0.00259 0.00259 2.06695 R11 2.08338 -0.00032 0.00000 -0.00220 -0.00220 2.08118 R12 2.08555 -0.00150 0.00000 -0.00450 -0.00450 2.08105 R13 2.08899 -0.00119 0.00000 -0.00343 -0.00343 2.08557 R14 2.62156 -0.00222 0.00000 -0.01472 -0.01516 2.60640 R15 2.07821 -0.00134 0.00000 -0.00223 -0.00223 2.07598 R16 2.08293 -0.00112 0.00000 -0.00181 -0.00181 2.08112 A1 2.05343 0.00664 0.00000 0.01697 0.01681 2.07023 A2 2.02722 0.00660 0.00000 0.02885 0.02658 2.05380 A3 1.99367 -0.00060 0.00000 0.01516 0.01285 2.00652 A4 2.08582 0.00455 0.00000 0.00334 0.00311 2.08893 A5 1.66979 -0.00401 0.00000 0.02487 0.02565 1.69544 A6 2.08755 0.00144 0.00000 0.01476 0.01491 2.10246 A7 1.75713 -0.00239 0.00000 -0.01596 -0.01627 1.74086 A8 1.99895 0.00075 0.00000 0.00334 0.00229 2.00123 A9 1.72942 -0.00726 0.00000 -0.05380 -0.05423 1.67519 A10 2.03311 0.00620 0.00000 0.02801 0.02704 2.06015 A11 1.85147 -0.00688 0.00000 -0.04140 -0.04102 1.81045 A12 2.07091 0.00279 0.00000 0.01885 0.01612 2.08703 A13 1.71447 -0.00117 0.00000 0.00376 0.00402 1.71849 A14 1.97405 0.00035 0.00000 0.01375 0.01264 1.98669 A15 1.74656 -0.00607 0.00000 -0.05306 -0.05290 1.69367 A16 2.05312 0.00608 0.00000 0.00930 0.00952 2.06264 A17 1.99494 0.00136 0.00000 0.02386 0.02156 2.01649 A18 2.04388 0.00365 0.00000 0.02180 0.01993 2.06381 A19 1.73747 -0.00852 0.00000 -0.03534 -0.03490 1.70256 A20 1.75758 -0.00816 0.00000 -0.03998 -0.03984 1.71774 A21 1.85755 0.00529 0.00000 -0.00604 -0.00605 1.85149 A22 1.95125 0.00179 0.00000 0.01525 0.01345 1.96470 A23 2.07432 0.00542 0.00000 0.02293 0.02206 2.09638 A24 2.02541 0.00018 0.00000 0.01708 0.01636 2.04177 A25 1.86062 0.00329 0.00000 0.03728 0.03664 1.89726 A26 1.73595 -0.00860 0.00000 -0.05297 -0.05297 1.68299 A27 1.71843 -0.01026 0.00000 -0.04966 -0.04950 1.66894 A28 2.07893 0.00663 0.00000 0.01624 0.01650 2.09543 A29 2.02345 0.00225 0.00000 0.01482 0.01522 2.03867 A30 1.97369 0.00082 0.00000 0.00924 0.00674 1.98043 D1 2.92535 -0.00782 0.00000 0.00022 -0.00006 2.92529 D2 1.08102 -0.00372 0.00000 0.00284 0.00239 1.08341 D3 -0.73114 0.00691 0.00000 0.04734 0.04695 -0.68418 D4 -0.90285 0.00989 0.00000 0.09278 0.09309 -0.80976 D5 -2.74718 0.01399 0.00000 0.09540 0.09554 -2.65164 D6 1.72385 0.02462 0.00000 0.13990 0.14010 1.86395 D7 -0.12006 0.00225 0.00000 0.03651 0.03583 -0.08423 D8 2.37924 0.01982 0.00000 0.12540 0.12525 2.50449 D9 -2.58782 -0.01780 0.00000 -0.05953 -0.06007 -2.64789 D10 -0.08852 -0.00023 0.00000 0.02936 0.02935 -0.05917 D11 -0.93998 0.00604 0.00000 0.01332 0.01322 -0.92676 D12 -3.11052 0.00136 0.00000 0.00519 0.00607 -3.10445 D13 1.16108 0.00521 0.00000 0.02107 0.02021 1.18129 D14 -3.06047 0.00298 0.00000 0.00653 0.00672 -3.05375 D15 1.05217 -0.00169 0.00000 -0.00160 -0.00042 1.05175 D16 -0.95941 0.00215 0.00000 0.01427 0.01371 -0.94570 D17 1.17614 0.00499 0.00000 0.02328 0.02280 1.19894 D18 -0.99440 0.00031 0.00000 0.01515 0.01565 -0.97875 D19 -3.00599 0.00416 0.00000 0.03102 0.02979 -2.97620 D20 -3.06163 0.00814 0.00000 0.04960 0.05016 -3.01147 D21 0.74022 -0.00913 0.00000 -0.04237 -0.04216 0.69806 D22 -1.17548 0.00535 0.00000 0.04160 0.04135 -1.13414 D23 2.62637 -0.01191 0.00000 -0.05036 -0.05098 2.57539 D24 0.76885 -0.00562 0.00000 -0.04404 -0.04449 0.72437 D25 -1.71248 -0.02288 0.00000 -0.13601 -0.13681 -1.84929 D26 -3.07114 -0.00277 0.00000 -0.02378 -0.02313 -3.09427 D27 -1.07238 -0.00552 0.00000 -0.02860 -0.02756 -1.09993 D28 1.04719 -0.00695 0.00000 -0.03038 -0.02942 1.01777 D29 -0.96431 0.00118 0.00000 -0.00559 -0.00578 -0.97010 D30 1.03445 -0.00157 0.00000 -0.01041 -0.01021 1.02424 D31 -3.12917 -0.00300 0.00000 -0.01219 -0.01207 -3.14124 D32 1.04920 -0.00024 0.00000 -0.00320 -0.00409 1.04511 D33 3.04796 -0.00299 0.00000 -0.00802 -0.00851 3.03944 D34 -1.11566 -0.00443 0.00000 -0.00980 -0.01037 -1.12603 D35 -0.04847 -0.00082 0.00000 0.00331 0.00354 -0.04494 D36 1.89322 -0.00579 0.00000 -0.02835 -0.02840 1.86482 D37 -1.94050 0.00851 0.00000 0.03352 0.03369 -1.90681 D38 -1.98745 0.00331 0.00000 0.03991 0.04039 -1.94705 D39 -0.04575 -0.00166 0.00000 0.00825 0.00845 -0.03729 D40 2.40372 0.01264 0.00000 0.07012 0.07054 2.47426 D41 1.89018 -0.00733 0.00000 -0.04077 -0.04091 1.84926 D42 -2.45131 -0.01230 0.00000 -0.07243 -0.07285 -2.52416 D43 -0.00184 0.00200 0.00000 -0.01057 -0.01077 -0.01261 Item Value Threshold Converged? Maximum Force 0.031907 0.000450 NO RMS Force 0.008227 0.000300 NO Maximum Displacement 0.252304 0.001800 NO RMS Displacement 0.057989 0.001200 NO Predicted change in Energy=-2.627171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644587 -1.330153 0.344972 2 6 0 1.392396 -0.599137 -0.568110 3 6 0 -1.334894 -0.279886 -0.560005 4 6 0 -0.768938 -1.208686 0.317838 5 1 0 1.020730 -2.325390 0.634958 6 1 0 -1.329030 -2.132607 0.531291 7 1 0 -2.414294 -0.097768 -0.492247 8 1 0 2.475952 -0.516360 -0.438515 9 6 0 -0.644992 1.619596 0.190261 10 1 0 -1.180223 2.261454 -0.526876 11 1 0 -1.134026 1.589984 1.179189 12 6 0 0.732848 1.560224 0.171410 13 1 0 1.297753 2.126085 -0.581934 14 1 0 1.240776 1.500074 1.146713 15 1 0 1.045884 -0.477927 -1.596685 16 1 0 -0.932323 -0.178536 -1.571945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388280 0.000000 3 C 2.416689 2.745923 0.000000 4 C 1.418994 2.414087 1.397706 0.000000 5 H 1.102757 2.136693 3.340806 2.133192 0.000000 6 H 2.138647 3.311551 2.150241 1.101315 2.359933 7 H 3.402419 3.840314 1.096751 2.144194 4.246443 8 H 2.151746 1.094414 3.820108 3.403043 2.557851 9 C 3.223037 3.106260 2.155666 2.833870 4.305264 10 H 4.121855 3.847473 2.546258 3.595076 5.218543 11 H 3.519457 3.772016 2.561553 2.950892 4.502145 12 C 2.896928 2.375864 2.862958 3.153358 3.923741 13 H 3.637493 2.726900 3.566511 4.025108 4.623115 14 H 3.001401 2.714828 3.565840 3.473235 3.865810 15 H 2.158092 1.092121 2.604232 2.737332 2.897237 16 H 2.736318 2.566886 1.093781 2.158514 3.646069 6 7 8 9 10 6 H 0.000000 7 H 2.523093 0.000000 8 H 4.246253 4.908422 0.000000 9 C 3.829261 2.558434 3.833792 0.000000 10 H 4.522128 2.662717 4.592568 1.101244 0.000000 11 H 3.783580 2.698386 4.481695 1.103635 1.834029 12 C 4.244745 3.618547 2.778961 1.379248 2.153873 13 H 5.125984 4.328146 2.896764 2.151063 2.482281 14 H 4.492106 4.312635 2.846861 2.117830 3.040038 15 H 3.592557 3.652004 1.840633 3.232930 3.688394 16 H 2.898167 1.835350 3.607649 2.534010 2.665929 11 12 13 14 15 11 H 0.000000 12 C 2.121727 0.000000 13 H 3.050001 1.098564 0.000000 14 H 2.376725 1.101283 1.839390 0.000000 15 H 4.090689 2.716286 2.806071 3.387728 0.000000 16 H 3.276749 2.972435 3.356283 3.864090 2.000887 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 1.395488 -0.470679 -0.430186 2 6 0 0.778876 -1.309954 0.487817 3 6 0 0.134961 1.359208 0.520062 4 6 0 1.106088 0.917690 -0.383019 5 1 0 2.422264 -0.721671 -0.744521 6 1 0 1.951492 1.586781 -0.607751 7 1 0 -0.176605 2.409552 0.469397 8 1 0 0.823834 -2.394259 0.346384 9 6 0 -1.683611 0.453746 -0.200932 10 1 0 -2.369652 0.900828 0.535413 11 1 0 -1.733780 0.952665 -1.184076 12 6 0 -1.459146 -0.907114 -0.200449 13 1 0 -1.937136 -1.543387 0.556865 14 1 0 -1.359230 -1.394361 -1.183012 15 1 0 0.638828 -0.990811 1.522835 16 1 0 0.104051 0.937278 1.528713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5553078 3.3529014 2.2885349 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 140.1619855225 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=883444. SCF Done: E(RAM1) = 0.173626688623 A.U. after 15 cycles Convg = 0.3089D-08 -V/T = 1.0082 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 -0.026842131 -0.015535554 -0.042456247 2 6 0.007722775 0.010658342 0.025637156 3 6 -0.012712582 0.000746258 0.022898846 4 6 0.025234376 -0.011342160 -0.042438888 5 1 0.010428238 0.011447734 0.026775933 6 1 -0.009018352 0.011672412 0.026216512 7 1 -0.003281037 0.001030298 -0.000396685 8 1 0.002938944 -0.000204998 -0.000323117 9 6 0.003299348 0.000004590 0.000800377 10 1 -0.001562964 -0.009657137 -0.006056986 11 1 -0.004229160 -0.009718876 -0.003206227 12 6 -0.000574754 0.002178623 0.001020321 13 1 0.001796644 -0.011077073 -0.006174421 14 1 0.004770571 -0.012368493 -0.003759793 15 1 -0.006078926 0.017446004 0.000699069 16 1 0.008109011 0.014720031 0.000764149 ------------------------------------------------------------------- Cartesian Forces: Max 0.042456247 RMS 0.014420543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026181194 RMS 0.006842097 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.08256 0.00028 0.00602 0.00824 0.01214 Eigenvalues --- 0.01465 0.02178 0.02323 0.03122 0.03248 Eigenvalues --- 0.03295 0.03637 0.03693 0.03951 0.03995 Eigenvalues --- 0.04341 0.04882 0.05112 0.05299 0.05482 Eigenvalues --- 0.05762 0.06652 0.06944 0.07000 0.07768 Eigenvalues --- 0.09844 0.15549 0.16847 0.28259 0.30501 Eigenvalues --- 0.31069 0.31203 0.31421 0.32702 0.34010 Eigenvalues --- 0.35065 0.38676 0.39564 0.40628 0.43866 Eigenvalues --- 0.44422 0.48756 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.67815 -0.46212 -0.20341 0.18950 -0.16077 D24 D42 R2 D40 D23 1 0.14469 0.14187 -0.13637 -0.12766 0.11248 RFO step: Lambda0=2.052026684D-04 Lambda=-4.73667546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.06484218 RMS(Int)= 0.00413249 Iteration 2 RMS(Cart)= 0.00544797 RMS(Int)= 0.00122272 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00122271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 -0.00277 0.00000 -0.01492 -0.01464 2.60883 R2 2.68151 -0.00562 0.00000 0.00145 0.00201 2.68352 R3 2.08391 0.00027 0.00000 -0.00338 -0.00338 2.08053 R4 2.06814 0.00286 0.00000 0.00400 0.00400 2.07215 R5 4.48973 -0.02618 0.00000 -0.22947 -0.22992 4.25982 R6 2.06381 0.00321 0.00000 0.00584 0.00584 2.06965 R7 2.64128 -0.00576 0.00000 -0.02643 -0.02615 2.61513 R8 2.07256 0.00338 0.00000 0.00326 0.00326 2.07581 R9 4.07362 -0.01856 0.00000 -0.02989 -0.02979 4.04383 R10 2.06695 0.00364 0.00000 0.00573 0.00573 2.07267 R11 2.08118 -0.00012 0.00000 -0.00241 -0.00241 2.07877 R12 2.08105 -0.00092 0.00000 -0.00349 -0.00349 2.07756 R13 2.08557 -0.00074 0.00000 -0.00277 -0.00277 2.08280 R14 2.60640 -0.00031 0.00000 -0.00976 -0.01032 2.59608 R15 2.07598 -0.00055 0.00000 -0.00205 -0.00205 2.07393 R16 2.08112 -0.00045 0.00000 -0.00162 -0.00162 2.07950 A1 2.07023 0.00450 0.00000 0.01830 0.01716 2.08739 A2 2.05380 0.00477 0.00000 0.03445 0.03016 2.08396 A3 2.00652 -0.00025 0.00000 0.02297 0.01858 2.02509 A4 2.08893 0.00362 0.00000 0.01220 0.01148 2.10040 A5 1.69544 -0.00229 0.00000 0.01545 0.01660 1.71205 A6 2.10246 0.00069 0.00000 0.01152 0.01103 2.11350 A7 1.74086 -0.00203 0.00000 -0.01031 -0.01074 1.73012 A8 2.00123 0.00044 0.00000 0.00691 0.00535 2.00658 A9 1.67519 -0.00642 0.00000 -0.07563 -0.07608 1.59911 A10 2.06015 0.00445 0.00000 0.02468 0.02358 2.08373 A11 1.81045 -0.00495 0.00000 -0.03293 -0.03210 1.77835 A12 2.08703 0.00184 0.00000 0.02093 0.01786 2.10489 A13 1.71849 -0.00070 0.00000 0.00865 0.00858 1.72707 A14 1.98669 0.00023 0.00000 0.00898 0.00774 1.99443 A15 1.69367 -0.00586 0.00000 -0.07189 -0.07161 1.62205 A16 2.06264 0.00511 0.00000 0.01863 0.01781 2.08045 A17 2.01649 0.00062 0.00000 0.02392 0.01965 2.03614 A18 2.06381 0.00242 0.00000 0.02670 0.02293 2.08674 A19 1.70256 -0.00714 0.00000 -0.05501 -0.05478 1.64778 A20 1.71774 -0.00718 0.00000 -0.05461 -0.05454 1.66320 A21 1.85149 0.00454 0.00000 0.01883 0.01890 1.87039 A22 1.96470 0.00122 0.00000 0.01530 0.01223 1.97693 A23 2.09638 0.00405 0.00000 0.02120 0.02052 2.11689 A24 2.04177 0.00036 0.00000 0.01723 0.01692 2.05869 A25 1.89726 0.00207 0.00000 0.02262 0.02218 1.91944 A26 1.68299 -0.00687 0.00000 -0.05578 -0.05542 1.62757 A27 1.66894 -0.00790 0.00000 -0.06068 -0.06025 1.60869 A28 2.09543 0.00511 0.00000 0.02164 0.02102 2.11645 A29 2.03867 0.00188 0.00000 0.01934 0.01909 2.05777 A30 1.98043 0.00015 0.00000 0.01259 0.00912 1.98955 D1 2.92529 -0.00593 0.00000 -0.01299 -0.01336 2.91193 D2 1.08341 -0.00313 0.00000 -0.01396 -0.01456 1.06885 D3 -0.68418 0.00575 0.00000 0.06324 0.06280 -0.62138 D4 -0.80976 0.00978 0.00000 0.12727 0.12772 -0.68205 D5 -2.65164 0.01259 0.00000 0.12630 0.12652 -2.52512 D6 1.86395 0.02146 0.00000 0.20350 0.20388 2.06783 D7 -0.08423 0.00191 0.00000 0.02716 0.02650 -0.05774 D8 2.50449 0.01720 0.00000 0.15952 0.15933 2.66382 D9 -2.64789 -0.01499 0.00000 -0.11325 -0.11382 -2.76170 D10 -0.05917 0.00030 0.00000 0.01910 0.01902 -0.04015 D11 -0.92676 0.00499 0.00000 0.02316 0.02269 -0.90407 D12 -3.10445 0.00187 0.00000 0.01787 0.01851 -3.08594 D13 1.18129 0.00414 0.00000 0.02416 0.02300 1.20429 D14 -3.05375 0.00236 0.00000 0.00869 0.00884 -3.04491 D15 1.05175 -0.00076 0.00000 0.00340 0.00465 1.05640 D16 -0.94570 0.00151 0.00000 0.00969 0.00915 -0.93655 D17 1.19894 0.00388 0.00000 0.02204 0.02155 1.22048 D18 -0.97875 0.00076 0.00000 0.01675 0.01736 -0.96139 D19 -2.97620 0.00303 0.00000 0.02304 0.02186 -2.95434 D20 -3.01147 0.00671 0.00000 0.04261 0.04313 -2.96833 D21 0.69806 -0.00846 0.00000 -0.09239 -0.09249 0.60557 D22 -1.13414 0.00460 0.00000 0.04262 0.04249 -1.09165 D23 2.57539 -0.01057 0.00000 -0.09237 -0.09313 2.48226 D24 0.72437 -0.00509 0.00000 -0.05847 -0.05876 0.66561 D25 -1.84929 -0.02026 0.00000 -0.19347 -0.19438 -2.04367 D26 -3.09427 -0.00235 0.00000 -0.02572 -0.02542 -3.11969 D27 -1.09993 -0.00421 0.00000 -0.03372 -0.03190 -1.13183 D28 1.01777 -0.00529 0.00000 -0.03159 -0.03038 0.98739 D29 -0.97010 0.00057 0.00000 -0.00652 -0.00734 -0.97744 D30 1.02424 -0.00128 0.00000 -0.01451 -0.01381 1.01042 D31 -3.14124 -0.00237 0.00000 -0.01238 -0.01229 3.12965 D32 1.04511 -0.00065 0.00000 -0.01153 -0.01304 1.03207 D33 3.03944 -0.00250 0.00000 -0.01952 -0.01951 3.01993 D34 -1.12603 -0.00359 0.00000 -0.01739 -0.01799 -1.14403 D35 -0.04494 -0.00030 0.00000 0.00027 0.00040 -0.04453 D36 1.86482 -0.00474 0.00000 -0.04266 -0.04295 1.82187 D37 -1.90681 0.00716 0.00000 0.05085 0.05109 -1.85572 D38 -1.94705 0.00342 0.00000 0.04554 0.04593 -1.90113 D39 -0.03729 -0.00102 0.00000 0.00261 0.00257 -0.03472 D40 2.47426 0.01088 0.00000 0.09612 0.09661 2.57087 D41 1.84926 -0.00600 0.00000 -0.04615 -0.04623 1.80304 D42 -2.52416 -0.01044 0.00000 -0.08908 -0.08958 -2.61374 D43 -0.01261 0.00147 0.00000 0.00442 0.00446 -0.00815 Item Value Threshold Converged? Maximum Force 0.026181 0.000450 NO RMS Force 0.006842 0.000300 NO Maximum Displacement 0.277554 0.001800 NO RMS Displacement 0.068513 0.001200 NO Predicted change in Energy=-2.859004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635619 -1.301731 0.313053 2 6 0 1.394065 -0.542432 -0.555337 3 6 0 -1.371990 -0.286100 -0.574177 4 6 0 -0.780349 -1.198799 0.281414 5 1 0 1.042665 -2.248777 0.699762 6 1 0 -1.346995 -2.083591 0.607204 7 1 0 -2.448415 -0.085087 -0.487293 8 1 0 2.475801 -0.444026 -0.405182 9 6 0 -0.624325 1.572432 0.178179 10 1 0 -1.173066 2.185664 -0.550865 11 1 0 -1.131229 1.498397 1.154062 12 6 0 0.747174 1.495919 0.157448 13 1 0 1.335307 2.018905 -0.607433 14 1 0 1.270597 1.372414 1.117504 15 1 0 1.047392 -0.331051 -1.572500 16 1 0 -0.960043 -0.111168 -1.575523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380535 0.000000 3 C 2.418508 2.777971 0.000000 4 C 1.420057 2.420546 1.383870 0.000000 5 H 1.100966 2.147177 3.362378 2.144959 0.000000 6 H 2.151416 3.352623 2.151107 1.100038 2.397150 7 H 3.410578 3.870199 1.098474 2.147954 4.275312 8 H 2.153553 1.096533 3.854737 3.412273 2.555760 9 C 3.141092 3.014066 2.139903 2.777539 4.201493 10 H 4.022390 3.746023 2.479865 3.507350 5.112514 11 H 3.416104 3.669352 2.495838 2.856484 4.355860 12 C 2.804193 2.254197 2.863865 3.100032 3.795282 13 H 3.516173 2.562540 3.555785 3.952172 4.472975 14 H 2.863807 2.545639 3.549045 3.393606 3.652327 15 H 2.160344 1.095210 2.617648 2.744198 2.973360 16 H 2.744138 2.601652 1.096811 2.159501 3.709061 6 7 8 9 10 6 H 0.000000 7 H 2.530824 0.000000 8 H 4.280990 4.937963 0.000000 9 C 3.751376 2.552944 3.743954 0.000000 10 H 4.426953 2.605161 4.500081 1.099398 0.000000 11 H 3.629910 2.633713 4.383482 1.102171 1.838713 12 C 4.171416 3.623128 2.658588 1.373787 2.159810 13 H 5.049808 4.331023 2.721701 2.157934 2.514547 14 H 4.365337 4.304733 2.659050 2.124398 3.068602 15 H 3.681793 3.668629 1.848174 3.079410 3.508281 16 H 2.967234 1.843956 3.644930 2.454116 2.524033 11 12 13 14 15 11 H 0.000000 12 C 2.126416 0.000000 13 H 3.075320 1.097478 0.000000 14 H 2.405406 1.100423 1.843242 0.000000 15 H 3.940484 2.533905 2.556667 3.191824 0.000000 16 H 3.173428 2.915563 3.277658 3.798574 2.019444 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 1.352583 -0.520601 -0.383065 2 6 0 0.665011 -1.341253 0.488515 3 6 0 0.177070 1.393415 0.513535 4 6 0 1.131120 0.881653 -0.348429 5 1 0 2.328160 -0.846088 -0.776047 6 1 0 1.963141 1.521099 -0.678484 7 1 0 -0.114283 2.449220 0.429655 8 1 0 0.657028 -2.427254 0.337119 9 6 0 -1.616497 0.492965 -0.229090 10 1 0 -2.269302 0.987319 0.504488 11 1 0 -1.591241 1.005456 -1.204537 12 6 0 -1.424784 -0.867261 -0.211125 13 1 0 -1.891832 -1.498204 0.555839 14 1 0 -1.263485 -1.377304 -1.172775 15 1 0 0.431358 -1.014793 1.507492 16 1 0 0.043444 0.967029 1.515200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4974402 3.5737728 2.3590950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.1199118784 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=883444. SCF Done: E(RAM1) = 0.145667740182 A.U. after 14 cycles Convg = 0.7720D-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 -0.027411836 -0.019039576 -0.031469781 2 6 0.006504774 0.013306424 0.016303475 3 6 -0.011031061 0.007998342 0.012040535 4 6 0.026862601 -0.018611300 -0.029769957 5 1 0.007144675 0.011104320 0.021089817 6 1 -0.005838977 0.011108368 0.021190145 7 1 -0.001841695 -0.001133851 -0.000920823 8 1 0.001700135 -0.002166864 -0.001073524 9 6 -0.004733900 0.000132617 0.001429287 10 1 -0.000174748 -0.005402326 -0.004669149 11 1 -0.002799785 -0.005674377 -0.001759011 12 6 0.007115546 0.000486500 0.001451678 13 1 0.000191626 -0.006148732 -0.004573926 14 1 0.002964915 -0.006970373 -0.002099545 15 1 -0.003745991 0.011227652 0.001454574 16 1 0.005093720 0.009783176 0.001376205 ------------------------------------------------------------------- Cartesian Forces: Max 0.031469781 RMS 0.011789923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015933490 RMS 0.004789367 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.08185 0.00029 0.00807 0.00964 0.01327 Eigenvalues --- 0.01489 0.01777 0.02297 0.03066 0.03209 Eigenvalues --- 0.03275 0.03525 0.03567 0.03878 0.03976 Eigenvalues --- 0.04374 0.04777 0.05054 0.05169 0.05482 Eigenvalues --- 0.05872 0.06624 0.06801 0.06920 0.07603 Eigenvalues --- 0.09610 0.15402 0.16520 0.28517 0.30472 Eigenvalues --- 0.31066 0.31202 0.31427 0.32702 0.34008 Eigenvalues --- 0.35022 0.38677 0.39564 0.40550 0.43853 Eigenvalues --- 0.44375 0.48762 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.70216 -0.45498 -0.19187 0.17819 -0.15670 D24 D42 R2 D40 D23 1 0.14098 0.13782 -0.13563 -0.12262 0.10924 RFO step: Lambda0=3.578240621D-04 Lambda=-3.14314841D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06065656 RMS(Int)= 0.01308102 Iteration 2 RMS(Cart)= 0.01030703 RMS(Int)= 0.00265447 Iteration 3 RMS(Cart)= 0.00016352 RMS(Int)= 0.00264899 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00264899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60883 0.00311 0.00000 0.01191 0.01255 2.62138 R2 2.68352 -0.01071 0.00000 -0.07299 -0.07219 2.61133 R3 2.08053 0.00050 0.00000 -0.00288 -0.00288 2.07765 R4 2.07215 0.00134 0.00000 0.00284 0.00284 2.07499 R5 4.25982 -0.01593 0.00000 -0.19295 -0.19366 4.06616 R6 2.06965 0.00200 0.00000 0.00747 0.00747 2.07712 R7 2.61513 0.00397 0.00000 0.02752 0.02771 2.64284 R8 2.07581 0.00152 0.00000 0.00049 0.00049 2.07631 R9 4.04383 -0.01077 0.00000 -0.00484 -0.00465 4.03918 R10 2.07267 0.00222 0.00000 0.00616 0.00616 2.07883 R11 2.07877 0.00035 0.00000 -0.00273 -0.00273 2.07604 R12 2.07756 0.00017 0.00000 0.00038 0.00038 2.07794 R13 2.08280 0.00011 0.00000 -0.00073 -0.00073 2.08208 R14 2.59608 0.00508 0.00000 0.02057 0.01975 2.61583 R15 2.07393 0.00036 0.00000 0.00146 0.00146 2.07540 R16 2.07950 0.00036 0.00000 0.00090 0.00090 2.08040 A1 2.08739 0.00282 0.00000 0.02603 0.02352 2.11091 A2 2.08396 0.00219 0.00000 0.00527 -0.00674 2.07722 A3 2.02509 0.00007 0.00000 0.06170 0.05106 2.07615 A4 2.10040 0.00194 0.00000 0.00905 0.00729 2.10770 A5 1.71205 0.00035 0.00000 0.03713 0.03918 1.75123 A6 2.11350 -0.00029 0.00000 0.00297 0.00450 2.11800 A7 1.73012 -0.00151 0.00000 -0.00533 -0.00570 1.72442 A8 2.00658 0.00018 0.00000 0.00431 0.00327 2.00985 A9 1.59911 -0.00397 0.00000 -0.07927 -0.08081 1.51830 A10 2.08373 0.00262 0.00000 0.01768 0.01633 2.10006 A11 1.77835 -0.00219 0.00000 -0.02395 -0.02298 1.75536 A12 2.10489 0.00000 0.00000 0.00109 -0.00021 2.10468 A13 1.72707 -0.00036 0.00000 0.01841 0.01810 1.74517 A14 1.99443 0.00012 0.00000 0.01410 0.01385 2.00828 A15 1.62205 -0.00339 0.00000 -0.06474 -0.06531 1.55674 A16 2.08045 0.00315 0.00000 0.02535 0.02297 2.10342 A17 2.03614 0.00019 0.00000 0.05706 0.04694 2.08308 A18 2.08674 0.00129 0.00000 0.00352 -0.00725 2.07949 A19 1.64778 -0.00400 0.00000 -0.04900 -0.04852 1.59926 A20 1.66320 -0.00400 0.00000 -0.04973 -0.04926 1.61393 A21 1.87039 0.00241 0.00000 0.02589 0.02500 1.89539 A22 1.97693 0.00069 0.00000 0.02427 0.02197 1.99890 A23 2.11689 0.00207 0.00000 0.00281 0.00188 2.11877 A24 2.05869 0.00002 0.00000 0.01050 0.01132 2.07002 A25 1.91944 0.00014 0.00000 0.00302 0.00148 1.92092 A26 1.62757 -0.00322 0.00000 -0.03833 -0.03739 1.59018 A27 1.60869 -0.00408 0.00000 -0.04176 -0.04104 1.56764 A28 2.11645 0.00255 0.00000 0.00530 0.00365 2.12010 A29 2.05777 0.00100 0.00000 0.01262 0.01312 2.07089 A30 1.98955 -0.00010 0.00000 0.02146 0.01960 2.00916 D1 2.91193 -0.00293 0.00000 -0.00281 -0.00194 2.90998 D2 1.06885 -0.00194 0.00000 -0.02327 -0.02347 1.04538 D3 -0.62138 0.00261 0.00000 0.04704 0.04727 -0.57411 D4 -0.68205 0.00958 0.00000 0.24156 0.24054 -0.44151 D5 -2.52512 0.01057 0.00000 0.22110 0.21900 -2.30611 D6 2.06783 0.01512 0.00000 0.29141 0.28974 2.35758 D7 -0.05774 0.00135 0.00000 0.03399 0.03322 -0.02452 D8 2.66382 0.01319 0.00000 0.24892 0.25343 2.91725 D9 -2.76170 -0.01125 0.00000 -0.18857 -0.19463 -2.95633 D10 -0.04015 0.00059 0.00000 0.02637 0.02558 -0.01457 D11 -0.90407 0.00334 0.00000 0.03641 0.03447 -0.86960 D12 -3.08594 0.00202 0.00000 0.04807 0.04754 -3.03840 D13 1.20429 0.00266 0.00000 0.03241 0.03131 1.23560 D14 -3.04491 0.00162 0.00000 0.01790 0.01692 -3.02799 D15 1.05640 0.00030 0.00000 0.02956 0.02999 1.08640 D16 -0.93655 0.00093 0.00000 0.01390 0.01377 -0.92278 D17 1.22048 0.00236 0.00000 0.02929 0.02760 1.24809 D18 -0.96139 0.00103 0.00000 0.04096 0.04067 -0.92072 D19 -2.95434 0.00167 0.00000 0.02530 0.02445 -2.92990 D20 -2.96833 0.00374 0.00000 0.03457 0.03391 -2.93443 D21 0.60557 -0.00820 0.00000 -0.19979 -0.19899 0.40658 D22 -1.09165 0.00291 0.00000 0.04825 0.04707 -1.04458 D23 2.48226 -0.00903 0.00000 -0.18611 -0.18583 2.29643 D24 0.66561 -0.00259 0.00000 -0.04488 -0.04550 0.62011 D25 -2.04367 -0.01453 0.00000 -0.27924 -0.27839 -2.32207 D26 -3.11969 -0.00247 0.00000 -0.05490 -0.05402 3.10948 D27 -1.13183 -0.00281 0.00000 -0.04321 -0.04102 -1.17285 D28 0.98739 -0.00375 0.00000 -0.04491 -0.04246 0.94493 D29 -0.97744 -0.00049 0.00000 -0.03721 -0.03781 -1.01525 D30 1.01042 -0.00083 0.00000 -0.02552 -0.02481 0.98562 D31 3.12965 -0.00177 0.00000 -0.02721 -0.02625 3.10340 D32 1.03207 -0.00109 0.00000 -0.03324 -0.03452 0.99755 D33 3.01993 -0.00143 0.00000 -0.02155 -0.02152 2.99842 D34 -1.14403 -0.00237 0.00000 -0.02324 -0.02296 -1.16699 D35 -0.04453 -0.00030 0.00000 -0.00138 -0.00147 -0.04600 D36 1.82187 -0.00294 0.00000 -0.04593 -0.04674 1.77513 D37 -1.85572 0.00416 0.00000 0.04207 0.04194 -1.81378 D38 -1.90113 0.00201 0.00000 0.04083 0.04139 -1.85973 D39 -0.03472 -0.00063 0.00000 -0.00372 -0.00388 -0.03860 D40 2.57087 0.00647 0.00000 0.08428 0.08480 2.65567 D41 1.80304 -0.00366 0.00000 -0.04086 -0.04069 1.76234 D42 -2.61374 -0.00630 0.00000 -0.08541 -0.08597 -2.69971 D43 -0.00815 0.00080 0.00000 0.00258 0.00271 -0.00544 Item Value Threshold Converged? Maximum Force 0.015933 0.000450 NO RMS Force 0.004789 0.000300 NO Maximum Displacement 0.290007 0.001800 NO RMS Displacement 0.068346 0.001200 NO Predicted change in Energy=-2.448943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606186 -1.307672 0.258156 2 6 0 1.387904 -0.493303 -0.548052 3 6 0 -1.410127 -0.294854 -0.600211 4 6 0 -0.772852 -1.225202 0.226970 5 1 0 1.077115 -2.155629 0.775815 6 1 0 -1.370380 -2.012726 0.706209 7 1 0 -2.484197 -0.094124 -0.484890 8 1 0 2.468100 -0.401072 -0.373833 9 6 0 -0.607010 1.529976 0.170274 10 1 0 -1.154816 2.122956 -0.576317 11 1 0 -1.130291 1.409705 1.132380 12 6 0 0.774598 1.446575 0.152389 13 1 0 1.368755 1.939971 -0.628442 14 1 0 1.304992 1.268094 1.100445 15 1 0 1.046636 -0.177586 -1.544056 16 1 0 -0.992409 -0.044140 -1.586523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387174 0.000000 3 C 2.414148 2.805544 0.000000 4 C 1.381854 2.409399 1.398533 0.000000 5 H 1.099444 2.147683 3.397397 2.142266 0.000000 6 H 2.145849 3.389683 2.158563 1.098592 2.452652 7 H 3.402247 3.893135 1.098735 2.171355 4.303734 8 H 2.165192 1.098035 3.886280 3.397635 2.516942 9 C 3.087364 2.930757 2.137440 2.760747 4.097151 10 H 3.945463 3.648429 2.431370 3.464293 5.011593 11 H 3.341221 3.575836 2.446570 2.808962 4.208490 12 C 2.761418 2.151719 2.893442 3.088455 3.668250 13 H 3.451776 2.434677 3.566150 3.916189 4.339463 14 H 2.798634 2.413906 3.564675 3.361089 3.446621 15 H 2.172339 1.099165 2.634441 2.746738 3.048833 16 H 2.748610 2.635537 1.100071 2.175286 3.784436 6 7 8 9 10 6 H 0.000000 7 H 2.518002 0.000000 8 H 4.300912 4.963042 0.000000 9 C 3.663427 2.567250 3.671689 0.000000 10 H 4.335343 2.586707 4.420095 1.099597 0.000000 11 H 3.457210 2.590391 4.300698 1.101787 1.851748 12 C 4.107848 3.660549 2.560988 1.384239 2.170516 13 H 4.990789 4.359288 2.598820 2.170183 2.530734 14 H 4.251684 4.327456 2.512456 2.142324 3.097252 15 H 3.778015 3.687218 1.854704 2.930741 3.327973 16 H 3.045457 1.855134 3.684174 2.390127 2.396496 11 12 13 14 15 11 H 0.000000 12 C 2.142508 0.000000 13 H 3.102726 1.098253 0.000000 14 H 2.439606 1.100901 1.855946 0.000000 15 H 3.797606 2.364283 2.329412 3.024918 0.000000 16 H 3.086277 2.892811 3.229506 3.770915 2.043848 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 1.287311 -0.644630 -0.323479 2 6 0 0.450525 -1.394167 0.490299 3 6 0 0.326371 1.408582 0.506597 4 6 0 1.241439 0.736395 -0.309926 5 1 0 2.123696 -1.144428 -0.832830 6 1 0 2.045711 1.306684 -0.794511 7 1 0 0.154529 2.486051 0.377181 8 1 0 0.330042 -2.473658 0.329475 9 6 0 -1.517301 0.644466 -0.258683 10 1 0 -2.097305 1.217246 0.479309 11 1 0 -1.380858 1.152120 -1.226983 12 6 0 -1.470685 -0.738531 -0.223134 13 1 0 -1.981568 -1.309428 0.563781 14 1 0 -1.304085 -1.285462 -1.163928 15 1 0 0.141597 -1.032030 1.481048 16 1 0 0.062278 1.010213 1.497412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4666901 3.7204032 2.4004741 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.7530907081 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=883444. SCF Done: E(RAM1) = 0.123309819383 A.U. after 13 cycles Convg = 0.7510D-08 -V/T = 1.0058 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 0.009722724 -0.014509253 -0.019922464 2 6 0.000728466 0.015900075 0.009753717 3 6 0.004355367 0.006287729 0.015067467 4 6 -0.015305447 -0.003716215 -0.025927534 5 1 0.002525514 0.006749086 0.012918283 6 1 -0.002241170 0.007224776 0.012914869 7 1 0.000167888 -0.002517363 -0.000638167 8 1 0.000518645 -0.003737745 -0.001376689 9 6 -0.003397703 -0.006257693 -0.000640984 10 1 0.001336376 -0.001663013 -0.001542197 11 1 -0.000814980 -0.001112560 -0.001306883 12 6 0.002213407 -0.005957053 0.001214199 13 1 -0.001152670 -0.000243249 -0.001119157 14 1 0.000979110 -0.000091593 -0.000678513 15 1 -0.000606882 0.000995983 -0.000080365 16 1 0.000971356 0.002648087 0.001364419 ------------------------------------------------------------------- Cartesian Forces: Max 0.025927534 RMS 0.007693026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014683009 RMS 0.003174039 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.08115 0.00028 0.00807 0.00983 0.01337 Eigenvalues --- 0.01455 0.02009 0.02280 0.02960 0.03116 Eigenvalues --- 0.03247 0.03412 0.03511 0.03818 0.03883 Eigenvalues --- 0.04524 0.04684 0.04794 0.05137 0.05214 Eigenvalues --- 0.05526 0.06209 0.06689 0.06854 0.07435 Eigenvalues --- 0.09354 0.15235 0.16317 0.29014 0.30390 Eigenvalues --- 0.31068 0.31199 0.31484 0.32704 0.34007 Eigenvalues --- 0.34944 0.38675 0.39562 0.40549 0.43862 Eigenvalues --- 0.44341 0.48743 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 -0.71391 -0.44445 -0.18406 0.17083 -0.15397 R2 D24 D42 D40 R14 1 -0.14531 0.13933 0.13634 -0.12122 0.11075 RFO step: Lambda0=1.028455280D-04 Lambda=-1.72611520D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06590222 RMS(Int)= 0.01079281 Iteration 2 RMS(Cart)= 0.00937550 RMS(Int)= 0.00221297 Iteration 3 RMS(Cart)= 0.00009715 RMS(Int)= 0.00221044 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00221044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62138 0.00048 0.00000 -0.00826 -0.00773 2.61365 R2 2.61133 0.01468 0.00000 0.08706 0.08793 2.69926 R3 2.07765 0.00196 0.00000 -0.00636 -0.00636 2.07129 R4 2.07499 -0.00002 0.00000 0.00344 0.00344 2.07842 R5 4.06616 -0.00710 0.00000 -0.04087 -0.04122 4.02494 R6 2.07712 0.00055 0.00000 0.00712 0.00712 2.08424 R7 2.64284 -0.00991 0.00000 -0.05136 -0.05101 2.59183 R8 2.07631 -0.00069 0.00000 0.00494 0.00494 2.08125 R9 4.03918 -0.00921 0.00000 -0.23227 -0.23253 3.80665 R10 2.07883 -0.00025 0.00000 0.00550 0.00550 2.08433 R11 2.07604 0.00167 0.00000 -0.00403 -0.00403 2.07201 R12 2.07794 -0.00052 0.00000 0.00343 0.00343 2.08136 R13 2.08208 -0.00063 0.00000 -0.00189 -0.00189 2.08019 R14 2.61583 0.00028 0.00000 0.00892 0.00804 2.62387 R15 2.07540 0.00006 0.00000 0.00518 0.00518 2.08058 R16 2.08040 -0.00010 0.00000 0.00014 0.00014 2.08054 A1 2.11091 -0.00017 0.00000 -0.00900 -0.01087 2.10004 A2 2.07722 0.00130 0.00000 0.04124 0.03175 2.10897 A3 2.07615 0.00033 0.00000 0.00745 -0.00201 2.07414 A4 2.10770 0.00043 0.00000 -0.00949 -0.01025 2.09744 A5 1.75123 -0.00217 0.00000 -0.03285 -0.03023 1.72100 A6 2.11800 -0.00092 0.00000 -0.00437 -0.00367 2.11433 A7 1.72442 0.00180 0.00000 0.05132 0.05026 1.77468 A8 2.00985 0.00011 0.00000 0.00399 0.00327 2.01311 A9 1.51830 0.00165 0.00000 0.01506 0.01402 1.53232 A10 2.10006 -0.00004 0.00000 -0.01314 -0.01406 2.08601 A11 1.75536 -0.00094 0.00000 -0.00729 -0.00550 1.74986 A12 2.10468 0.00010 0.00000 0.02141 0.02201 2.12670 A13 1.74517 0.00054 0.00000 0.02367 0.02283 1.76801 A14 2.00828 0.00017 0.00000 -0.00906 -0.00888 1.99940 A15 1.55674 -0.00012 0.00000 -0.01289 -0.01314 1.54360 A16 2.10342 0.00102 0.00000 -0.00060 -0.00280 2.10062 A17 2.08308 -0.00008 0.00000 -0.00413 -0.01361 2.06947 A18 2.07949 0.00042 0.00000 0.04299 0.03340 2.11290 A19 1.59926 -0.00172 0.00000 -0.03080 -0.03016 1.56910 A20 1.61393 -0.00268 0.00000 -0.02486 -0.02548 1.58845 A21 1.89539 0.00366 0.00000 0.05043 0.05029 1.94569 A22 1.99890 0.00055 0.00000 0.01158 0.01102 2.00992 A23 2.11877 -0.00066 0.00000 -0.02685 -0.02693 2.09184 A24 2.07002 0.00034 0.00000 0.01675 0.01750 2.08751 A25 1.92092 0.00078 0.00000 -0.02062 -0.02086 1.90006 A26 1.59018 -0.00072 0.00000 0.00789 0.00748 1.59766 A27 1.56764 -0.00027 0.00000 0.01000 0.01018 1.57783 A28 2.12010 -0.00023 0.00000 -0.02516 -0.02591 2.09419 A29 2.07089 0.00015 0.00000 0.01498 0.01578 2.08667 A30 2.00916 0.00016 0.00000 0.01332 0.01328 2.02243 D1 2.90998 -0.00101 0.00000 0.02466 0.02432 2.93431 D2 1.04538 -0.00190 0.00000 -0.01227 -0.01275 1.03264 D3 -0.57411 -0.00232 0.00000 -0.00893 -0.01005 -0.58417 D4 -0.44151 0.00703 0.00000 0.24315 0.24421 -0.19730 D5 -2.30611 0.00614 0.00000 0.20623 0.20714 -2.09897 D6 2.35758 0.00572 0.00000 0.20956 0.20983 2.56741 D7 -0.02452 0.00031 0.00000 -0.00517 -0.00490 -0.02942 D8 2.91725 0.00823 0.00000 0.21952 0.21606 3.13332 D9 -2.95633 -0.00784 0.00000 -0.22752 -0.22447 3.10238 D10 -0.01457 0.00008 0.00000 -0.00283 -0.00350 -0.01807 D11 -0.86960 0.00101 0.00000 -0.00234 -0.00386 -0.87346 D12 -3.03840 0.00137 0.00000 0.02733 0.02659 -3.01181 D13 1.23560 0.00122 0.00000 0.01376 0.01294 1.24855 D14 -3.02799 0.00064 0.00000 0.00130 0.00088 -3.02711 D15 1.08640 0.00100 0.00000 0.03097 0.03134 1.11773 D16 -0.92278 0.00085 0.00000 0.01740 0.01768 -0.90510 D17 1.24809 0.00026 0.00000 -0.00568 -0.00669 1.24140 D18 -0.92072 0.00062 0.00000 0.02399 0.02377 -0.89695 D19 -2.92990 0.00047 0.00000 0.01042 0.01011 -2.91978 D20 -2.93443 0.00183 0.00000 -0.02946 -0.02862 -2.96304 D21 0.40658 -0.00602 0.00000 -0.24836 -0.24971 0.15687 D22 -1.04458 0.00183 0.00000 -0.01059 -0.00998 -1.05456 D23 2.29643 -0.00601 0.00000 -0.22949 -0.23108 2.06535 D24 0.62011 0.00115 0.00000 -0.02514 -0.02387 0.59624 D25 -2.32207 -0.00670 0.00000 -0.24404 -0.24497 -2.56703 D26 3.10948 -0.00082 0.00000 -0.00968 -0.00923 3.10025 D27 -1.17285 -0.00051 0.00000 -0.00121 -0.00013 -1.17298 D28 0.94493 -0.00033 0.00000 0.01941 0.02086 0.96580 D29 -1.01525 -0.00099 0.00000 -0.01812 -0.01837 -1.03362 D30 0.98562 -0.00068 0.00000 -0.00965 -0.00928 0.97634 D31 3.10340 -0.00050 0.00000 0.01098 0.01172 3.11511 D32 0.99755 -0.00080 0.00000 -0.02816 -0.02854 0.96901 D33 2.99842 -0.00050 0.00000 -0.01969 -0.01945 2.97897 D34 -1.16699 -0.00031 0.00000 0.00093 0.00155 -1.16544 D35 -0.04600 0.00080 0.00000 -0.00454 -0.00486 -0.05086 D36 1.77513 0.00032 0.00000 -0.02275 -0.02316 1.75197 D37 -1.81378 0.00057 0.00000 -0.01113 -0.01161 -1.82538 D38 -1.85973 0.00071 0.00000 0.01212 0.01241 -1.84732 D39 -0.03860 0.00023 0.00000 -0.00610 -0.00588 -0.04449 D40 2.65567 0.00048 0.00000 0.00553 0.00567 2.66134 D41 1.76234 0.00001 0.00000 0.00516 0.00554 1.76788 D42 -2.69971 -0.00047 0.00000 -0.01305 -0.01276 -2.71247 D43 -0.00544 -0.00022 0.00000 -0.00143 -0.00120 -0.00664 Item Value Threshold Converged? Maximum Force 0.014683 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.279910 0.001800 NO RMS Displacement 0.073027 0.001200 NO Predicted change in Energy=-1.304789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628683 -1.306580 0.209151 2 6 0 1.410501 -0.487248 -0.584814 3 6 0 -1.399603 -0.252082 -0.612847 4 6 0 -0.795031 -1.195362 0.178251 5 1 0 1.086993 -2.044006 0.878141 6 1 0 -1.387210 -1.864604 0.813596 7 1 0 -2.478817 -0.062149 -0.502428 8 1 0 2.497004 -0.433601 -0.422599 9 6 0 -0.620168 1.429987 0.175128 10 1 0 -1.156196 2.028906 -0.577917 11 1 0 -1.165839 1.264981 1.116801 12 6 0 0.767933 1.397168 0.171878 13 1 0 1.329281 1.935054 -0.607709 14 1 0 1.309034 1.212608 1.112776 15 1 0 1.064785 -0.157943 -1.579046 16 1 0 -0.979142 0.045840 -1.588049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383085 0.000000 3 C 2.429318 2.820066 0.000000 4 C 1.428386 2.438865 1.371540 0.000000 5 H 1.096081 2.160645 3.408400 2.179921 0.000000 6 H 2.177284 3.417578 2.152933 1.096459 2.481538 7 H 3.422209 3.913348 1.101350 2.140709 4.306824 8 H 2.156809 1.099855 3.905469 3.432025 2.504687 9 C 3.008253 2.894291 2.014392 2.631168 3.934114 10 H 3.864031 3.594303 2.294203 3.331386 4.872434 11 H 3.264516 3.550117 2.312532 2.659260 4.010187 12 C 2.707589 2.129907 2.834436 3.027228 3.527362 13 H 3.415595 2.423771 3.497198 3.863928 4.254335 14 H 2.761472 2.404500 3.529845 3.331479 3.272597 15 H 2.169608 1.102932 2.648699 2.761022 3.097659 16 H 2.764791 2.645951 1.102979 2.166632 3.836465 6 7 8 9 10 6 H 0.000000 7 H 2.484425 0.000000 8 H 4.320077 4.990306 0.000000 9 C 3.442430 2.477928 3.680625 0.000000 10 H 4.141146 2.475386 4.408394 1.101411 0.000000 11 H 3.152021 2.471253 4.321036 1.100787 1.858963 12 C 3.961767 3.622939 2.587433 1.388493 2.159527 13 H 4.882297 4.301339 2.647332 2.160620 2.487427 14 H 4.102253 4.310651 2.545320 2.155983 3.098733 15 H 3.827493 3.704780 1.861346 2.904774 3.273732 16 H 3.095838 1.854524 3.697531 2.270136 2.232547 11 12 13 14 15 11 H 0.000000 12 C 2.156346 0.000000 13 H 3.106213 1.100994 0.000000 14 H 2.475431 1.100974 1.866121 0.000000 15 H 3.777299 2.360556 2.322518 3.030508 0.000000 16 H 2.972772 2.824129 3.139906 3.727138 2.054080 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 1.367293 -0.446244 -0.299252 2 6 0 0.663377 -1.328814 0.499807 3 6 0 0.047632 1.423158 0.516480 4 6 0 1.063211 0.949173 -0.274126 5 1 0 2.159207 -0.802827 -0.967918 6 1 0 1.644525 1.624140 -0.913436 7 1 0 -0.287726 2.465935 0.401919 8 1 0 0.757983 -2.413214 0.342304 9 6 0 -1.513833 0.418331 -0.264497 10 1 0 -2.178985 0.871151 0.487589 11 1 0 -1.426208 0.977163 -1.208829 12 6 0 -1.292217 -0.952332 -0.255453 13 1 0 -1.747368 -1.578215 0.527680 14 1 0 -1.037170 -1.467464 -1.194459 15 1 0 0.291637 -1.026721 1.493290 16 1 0 -0.188673 0.970414 1.494102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3932204 3.9519456 2.4838644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.5854881901 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=883444. SCF Done: E(RAM1) = 0.115462490835 A.U. after 14 cycles Convg = 0.7418D-08 -V/T = 1.0054 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 -0.038797979 -0.005144802 -0.009263727 2 6 -0.002388718 0.012870904 0.005353260 3 6 -0.005936173 0.020390581 -0.006035212 4 6 0.048014364 -0.024846059 0.002416164 5 1 0.000507853 0.002850824 0.005362665 6 1 -0.000394511 0.002631419 0.005464145 7 1 -0.000802191 -0.001736865 -0.001801483 8 1 -0.000951629 -0.001218046 -0.001217474 9 6 -0.007632570 -0.002696666 -0.000758208 10 1 0.001094733 0.004566934 0.001261246 11 1 0.000919199 0.004259525 0.002546527 12 6 0.006782272 -0.008094913 -0.002012654 13 1 -0.000484107 -0.000141152 0.001451692 14 1 -0.000070994 0.001505587 -0.001050118 15 1 0.001273035 -0.001047502 0.000966019 16 1 -0.001132583 -0.004149770 -0.002682840 ------------------------------------------------------------------- Cartesian Forces: Max 0.048014364 RMS 0.010786101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036852674 RMS 0.004959742 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.08083 -0.00099 0.00034 0.00825 0.01202 Eigenvalues --- 0.01455 0.01884 0.02346 0.02801 0.03042 Eigenvalues --- 0.03238 0.03448 0.03494 0.03541 0.03886 Eigenvalues --- 0.04349 0.04536 0.04734 0.05070 0.05145 Eigenvalues --- 0.05772 0.05979 0.06741 0.06913 0.07630 Eigenvalues --- 0.09291 0.15211 0.16457 0.30083 0.30984 Eigenvalues --- 0.31111 0.31208 0.32115 0.32898 0.34036 Eigenvalues --- 0.34891 0.38677 0.39570 0.40703 0.43930 Eigenvalues --- 0.44325 0.48865 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D6 R2 1 -0.71556 -0.48854 -0.15318 -0.13901 -0.13889 D42 D24 D40 D25 R14 1 0.13644 0.13383 -0.12307 0.11987 0.11529 RFO step: Lambda0=1.790661835D-03 Lambda=-1.91730300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.06032538 RMS(Int)= 0.01242109 Iteration 2 RMS(Cart)= 0.00994938 RMS(Int)= 0.00270581 Iteration 3 RMS(Cart)= 0.00016576 RMS(Int)= 0.00270019 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00270019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61365 0.00298 0.00000 0.00884 0.00891 2.62256 R2 2.69926 -0.03685 0.00000 -0.12840 -0.12854 2.57072 R3 2.07129 0.00157 0.00000 0.00578 0.00578 2.07708 R4 2.07842 -0.00118 0.00000 -0.00105 -0.00105 2.07738 R5 4.02494 -0.00613 0.00000 0.05918 0.05972 4.08466 R6 2.08424 -0.00158 0.00000 -0.00232 -0.00232 2.08192 R7 2.59183 0.02137 0.00000 0.07058 0.07037 2.66220 R8 2.08125 0.00031 0.00000 -0.00043 -0.00043 2.08082 R9 3.80665 0.00374 0.00000 0.15994 0.15948 3.96613 R10 2.08433 0.00082 0.00000 0.00228 0.00228 2.08661 R11 2.07201 0.00177 0.00000 0.00341 0.00341 2.07542 R12 2.08136 0.00109 0.00000 0.00682 0.00682 2.08818 R13 2.08019 0.00108 0.00000 0.00650 0.00650 2.08668 R14 2.62387 0.00257 0.00000 0.00197 0.00211 2.62598 R15 2.08058 -0.00134 0.00000 -0.00022 -0.00022 2.08036 R16 2.08054 -0.00118 0.00000 -0.00285 -0.00285 2.07769 A1 2.10004 0.00202 0.00000 0.01532 0.01255 2.11259 A2 2.10897 -0.00065 0.00000 -0.03162 -0.04154 2.06742 A3 2.07414 -0.00139 0.00000 0.01432 0.00355 2.07769 A4 2.09744 -0.00054 0.00000 -0.00710 -0.00866 2.08879 A5 1.72100 0.00399 0.00000 -0.00365 -0.00301 1.71798 A6 2.11433 -0.00016 0.00000 0.00523 0.00645 2.12078 A7 1.77468 -0.00215 0.00000 0.00353 0.00356 1.77824 A8 2.01311 -0.00021 0.00000 -0.00942 -0.00963 2.00348 A9 1.53232 0.00050 0.00000 0.03307 0.03253 1.56485 A10 2.08601 0.00123 0.00000 -0.00395 -0.00582 2.08018 A11 1.74986 0.00102 0.00000 -0.00018 0.00147 1.75132 A12 2.12670 -0.00277 0.00000 -0.01428 -0.01389 2.11281 A13 1.76801 -0.00080 0.00000 0.01157 0.01221 1.78021 A14 1.99940 -0.00033 0.00000 -0.00683 -0.00774 1.99166 A15 1.54360 0.00424 0.00000 0.05231 0.05072 1.59432 A16 2.10062 0.00027 0.00000 0.00932 0.00707 2.10770 A17 2.06947 -0.00050 0.00000 0.04341 0.03267 2.10213 A18 2.11290 0.00019 0.00000 -0.05681 -0.06490 2.04800 A19 1.56910 0.00434 0.00000 0.08000 0.07923 1.64833 A20 1.58845 0.00573 0.00000 0.07850 0.07828 1.66673 A21 1.94569 -0.00661 0.00000 -0.07541 -0.07624 1.86945 A22 2.00992 0.00018 0.00000 0.02092 0.01536 2.02528 A23 2.09184 0.00032 0.00000 -0.02760 -0.02752 2.06433 A24 2.08751 -0.00178 0.00000 -0.02531 -0.02289 2.06463 A25 1.90006 0.00074 0.00000 0.04404 0.04406 1.94412 A26 1.59766 0.00038 0.00000 -0.02828 -0.02787 1.56979 A27 1.57783 -0.00035 0.00000 -0.01815 -0.01921 1.55862 A28 2.09419 0.00009 0.00000 -0.00668 -0.00761 2.08658 A29 2.08667 -0.00010 0.00000 0.01881 0.02008 2.10676 A30 2.02243 -0.00035 0.00000 -0.01316 -0.01353 2.00890 D1 2.93431 0.00088 0.00000 -0.00197 -0.00103 2.93327 D2 1.03264 0.00102 0.00000 -0.00126 -0.00026 1.03237 D3 -0.58417 -0.00199 0.00000 -0.03906 -0.03820 -0.62236 D4 -0.19730 0.00372 0.00000 0.23330 0.23191 0.03461 D5 -2.09897 0.00385 0.00000 0.23401 0.23268 -1.86629 D6 2.56741 0.00084 0.00000 0.19621 0.19475 2.76216 D7 -0.02942 0.00046 0.00000 0.01540 0.01458 -0.01484 D8 3.13332 0.00301 0.00000 0.23370 0.23983 -2.91004 D9 3.10238 -0.00231 0.00000 -0.21548 -0.21995 2.88243 D10 -0.01807 0.00024 0.00000 0.00282 0.00529 -0.01278 D11 -0.87346 0.00038 0.00000 -0.00425 -0.00705 -0.88051 D12 -3.01181 -0.00006 0.00000 0.00395 0.00272 -3.00909 D13 1.24855 0.00029 0.00000 0.01830 0.01660 1.26514 D14 -3.02711 0.00025 0.00000 0.00349 0.00213 -3.02497 D15 1.11773 -0.00019 0.00000 0.01168 0.01190 1.12963 D16 -0.90510 0.00016 0.00000 0.02604 0.02578 -0.87932 D17 1.24140 0.00048 0.00000 0.00596 0.00456 1.24596 D18 -0.89695 0.00004 0.00000 0.01415 0.01433 -0.88262 D19 -2.91978 0.00040 0.00000 0.02851 0.02821 -2.89157 D20 -2.96304 -0.00158 0.00000 -0.04456 -0.04655 -3.00960 D21 0.15687 -0.00420 0.00000 -0.26711 -0.26386 -0.10699 D22 -1.05456 -0.00139 0.00000 -0.03218 -0.03307 -1.08763 D23 2.06535 -0.00402 0.00000 -0.25473 -0.25038 1.81498 D24 0.59624 0.00371 0.00000 0.02716 0.02519 0.62143 D25 -2.56703 0.00108 0.00000 -0.19539 -0.19212 -2.75916 D26 3.10025 -0.00184 0.00000 -0.03006 -0.03117 3.06907 D27 -1.17298 -0.00154 0.00000 -0.00713 -0.00376 -1.17674 D28 0.96580 -0.00258 0.00000 -0.01817 -0.01565 0.95015 D29 -1.03362 -0.00043 0.00000 -0.03036 -0.03264 -1.06626 D30 0.97634 -0.00013 0.00000 -0.00744 -0.00522 0.97111 D31 3.11511 -0.00117 0.00000 -0.01848 -0.01711 3.09800 D32 0.96901 0.00007 0.00000 -0.02577 -0.02795 0.94106 D33 2.97897 0.00036 0.00000 -0.00284 -0.00053 2.97844 D34 -1.16544 -0.00068 0.00000 -0.01389 -0.01242 -1.17786 D35 -0.05086 -0.00094 0.00000 0.01009 0.00961 -0.04125 D36 1.75197 0.00007 0.00000 0.00107 0.00024 1.75222 D37 -1.82538 -0.00094 0.00000 -0.00477 -0.00585 -1.83123 D38 -1.84732 -0.00214 0.00000 -0.02561 -0.02530 -1.87262 D39 -0.04449 -0.00113 0.00000 -0.03463 -0.03466 -0.07915 D40 2.66134 -0.00213 0.00000 -0.04048 -0.04076 2.62058 D41 1.76788 0.00084 0.00000 0.04454 0.04498 1.81287 D42 -2.71247 0.00185 0.00000 0.03551 0.03562 -2.67685 D43 -0.00664 0.00085 0.00000 0.02967 0.02953 0.02288 Item Value Threshold Converged? Maximum Force 0.036853 0.000450 NO RMS Force 0.004960 0.000300 NO Maximum Displacement 0.216760 0.001800 NO RMS Displacement 0.066783 0.001200 NO Predicted change in Energy=-1.318541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610020 -1.351698 0.149132 2 6 0 1.398118 -0.508323 -0.621323 3 6 0 -1.389330 -0.284794 -0.663267 4 6 0 -0.746861 -1.256513 0.128975 5 1 0 1.092096 -1.937118 0.944744 6 1 0 -1.351911 -1.767487 0.889900 7 1 0 -2.477401 -0.146483 -0.566071 8 1 0 2.482557 -0.466040 -0.446202 9 6 0 -0.646160 1.469942 0.216226 10 1 0 -1.134644 2.143610 -0.510836 11 1 0 -1.169067 1.335155 1.179405 12 6 0 0.740409 1.379279 0.201167 13 1 0 1.311146 1.914357 -0.573352 14 1 0 1.298583 1.157192 1.122009 15 1 0 1.078465 -0.176187 -1.621952 16 1 0 -0.983812 0.006076 -1.648243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387797 0.000000 3 C 2.407421 2.796711 0.000000 4 C 1.360364 2.392419 1.408777 0.000000 5 H 1.099142 2.141885 3.387233 2.123786 0.000000 6 H 2.137941 3.381117 2.147581 1.098266 2.450501 7 H 3.390608 3.892766 1.101125 2.170259 4.269689 8 H 2.155274 1.099301 3.882200 3.374139 2.456050 9 C 3.089359 2.965483 2.098787 2.729709 3.893627 10 H 3.961892 3.668765 2.446476 3.481461 4.871286 11 H 3.383163 3.637509 2.463370 2.828145 3.984432 12 C 2.734583 2.161507 2.837636 3.027307 3.416882 13 H 3.417701 2.424715 3.483809 3.844876 4.145655 14 H 2.777614 2.413100 3.534319 3.316011 3.106253 15 H 2.176696 1.101703 2.649696 2.750393 3.112714 16 H 2.759421 2.644382 1.104187 2.192893 3.848243 6 7 8 9 10 6 H 0.000000 7 H 2.452393 0.000000 8 H 4.264045 4.971687 0.000000 9 C 3.381252 2.564813 3.738409 0.000000 10 H 4.160041 2.655292 4.460784 1.105018 0.000000 11 H 3.121479 2.636982 4.384206 1.104226 1.873953 12 C 3.841132 3.642926 2.619040 1.389611 2.146386 13 H 4.773778 4.312796 2.656062 2.156846 2.457306 14 H 3.953825 4.336731 2.548718 2.168013 3.091892 15 H 3.840360 3.709441 1.854151 3.010477 3.393213 16 H 3.118203 1.850724 3.699122 2.394401 2.426005 11 12 13 14 15 11 H 0.000000 12 C 2.145926 0.000000 13 H 3.091778 1.100877 0.000000 14 H 2.474724 1.099468 1.856800 0.000000 15 H 3.896557 2.420232 2.350336 3.058704 0.000000 16 H 3.129914 2.877315 3.172343 3.769441 2.070483 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 1.405375 -0.351374 -0.305526 2 6 0 0.760573 -1.273942 0.506311 3 6 0 0.010475 1.420113 0.538134 4 6 0 1.053592 0.962637 -0.290886 5 1 0 2.038859 -0.725095 -1.122316 6 1 0 1.407772 1.642325 -1.077504 7 1 0 -0.337071 2.460267 0.439309 8 1 0 0.919104 -2.349099 0.340879 9 6 0 -1.604626 0.342810 -0.259221 10 1 0 -2.328702 0.704956 0.492861 11 1 0 -1.612008 0.867090 -1.231019 12 6 0 -1.250155 -1.000667 -0.238274 13 1 0 -1.633971 -1.651062 0.562726 14 1 0 -0.963612 -1.520239 -1.163892 15 1 0 0.414965 -1.008250 1.518097 16 1 0 -0.156747 0.981640 1.537637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391245 3.7763427 2.4578876 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0783571219 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=883444. SCF Done: E(RAM1) = 0.115044455873 A.U. after 14 cycles Convg = 0.7889D-08 -V/T = 1.0054 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 0.033392595 0.003249395 0.002741469 2 6 0.000965228 0.008354978 0.000521569 3 6 0.005932339 -0.002601796 0.009777187 4 6 -0.045035728 0.020567709 -0.010239937 5 1 0.001786139 -0.004575218 0.000650425 6 1 -0.000798806 -0.004589138 0.000559701 7 1 0.002045303 0.000718404 0.001238497 8 1 -0.000668819 0.000594537 -0.000114186 9 6 0.000379294 -0.006866729 -0.002223918 10 1 -0.001349065 -0.005023039 0.001428151 11 1 -0.001296306 -0.001341789 -0.004499556 12 6 0.005922105 -0.006444602 -0.004728021 13 1 -0.000133075 -0.000532485 0.000493756 14 1 -0.001141068 0.000002371 -0.000085626 15 1 0.000456599 -0.000420515 0.001563371 16 1 -0.000456736 -0.001092082 0.002917119 ------------------------------------------------------------------- Cartesian Forces: Max 0.045035728 RMS 0.009320704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037090810 RMS 0.004980721 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08096 0.00031 0.00780 0.00847 0.01267 Eigenvalues --- 0.01454 0.01758 0.02291 0.02384 0.02955 Eigenvalues --- 0.03134 0.03274 0.03490 0.03560 0.03931 Eigenvalues --- 0.04161 0.04463 0.04636 0.04765 0.05085 Eigenvalues --- 0.05541 0.05986 0.06804 0.07044 0.08200 Eigenvalues --- 0.09370 0.15179 0.16714 0.30189 0.31042 Eigenvalues --- 0.31185 0.31236 0.32547 0.33929 0.34817 Eigenvalues --- 0.35705 0.38708 0.39595 0.41837 0.44160 Eigenvalues --- 0.44548 0.49859 Eigenvectors required to have negative eigenvalues: R5 R9 D3 R2 D6 1 0.71221 0.48175 0.15375 0.15352 0.14320 D42 D24 D40 D25 R14 1 -0.13697 -0.13338 0.12422 -0.12270 -0.11455 RFO step: Lambda0=3.417813356D-04 Lambda=-6.96866754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02848523 RMS(Int)= 0.00088161 Iteration 2 RMS(Cart)= 0.00090903 RMS(Int)= 0.00040100 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00040100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62256 0.00102 0.00000 -0.01021 -0.01044 2.61211 R2 2.57072 0.03709 0.00000 0.10048 0.10018 2.67089 R3 2.07708 0.00369 0.00000 0.00594 0.00594 2.08302 R4 2.07738 -0.00066 0.00000 -0.00169 -0.00169 2.07569 R5 4.08466 -0.00968 0.00000 -0.00831 -0.00821 4.07644 R6 2.08192 -0.00168 0.00000 -0.00417 -0.00417 2.07775 R7 2.66220 -0.01760 0.00000 -0.04907 -0.04914 2.61306 R8 2.08082 -0.00182 0.00000 -0.00165 -0.00165 2.07918 R9 3.96613 -0.01134 0.00000 -0.00407 -0.00396 3.96217 R10 2.08661 -0.00306 0.00000 -0.00292 -0.00292 2.08369 R11 2.07542 0.00296 0.00000 0.00576 0.00576 2.08118 R12 2.08818 -0.00341 0.00000 -0.00709 -0.00709 2.08109 R13 2.08668 -0.00315 0.00000 -0.00750 -0.00750 2.07919 R14 2.62598 0.00343 0.00000 -0.01061 -0.01031 2.61568 R15 2.08036 -0.00068 0.00000 -0.00427 -0.00427 2.07608 R16 2.07769 -0.00065 0.00000 -0.00267 -0.00267 2.07502 A1 2.11259 -0.00069 0.00000 -0.00002 -0.00001 2.11259 A2 2.06742 0.00058 0.00000 0.01761 0.01752 2.08494 A3 2.07769 0.00021 0.00000 -0.01396 -0.01407 2.06361 A4 2.08879 0.00095 0.00000 0.00486 0.00456 2.09335 A5 1.71798 -0.00344 0.00000 -0.00289 -0.00329 1.71469 A6 2.12078 -0.00013 0.00000 0.00771 0.00754 2.12832 A7 1.77824 0.00217 0.00000 -0.00434 -0.00399 1.77426 A8 2.00348 -0.00027 0.00000 0.00339 0.00299 2.00647 A9 1.56485 -0.00003 0.00000 -0.03367 -0.03359 1.53125 A10 2.08018 -0.00039 0.00000 0.01211 0.01161 2.09179 A11 1.75132 -0.00244 0.00000 -0.03022 -0.03000 1.72132 A12 2.11281 0.00074 0.00000 -0.00153 -0.00146 2.11135 A13 1.78021 0.00216 0.00000 -0.00351 -0.00319 1.77702 A14 1.99166 0.00042 0.00000 0.00281 0.00276 1.99442 A15 1.59432 -0.00117 0.00000 0.00586 0.00546 1.59978 A16 2.10770 -0.00018 0.00000 -0.00432 -0.00412 2.10358 A17 2.10213 -0.00201 0.00000 -0.08226 -0.08251 2.01962 A18 2.04800 0.00229 0.00000 0.08881 0.08882 2.13682 A19 1.64833 -0.00442 0.00000 -0.05180 -0.05223 1.59610 A20 1.66673 -0.00543 0.00000 -0.04245 -0.04299 1.62374 A21 1.86945 0.00773 0.00000 0.04866 0.04857 1.91802 A22 2.02528 -0.00074 0.00000 -0.02070 -0.02274 2.00254 A23 2.06433 -0.00005 0.00000 0.02020 0.02053 2.08486 A24 2.06463 0.00162 0.00000 0.02123 0.02178 2.08641 A25 1.94412 0.00020 0.00000 -0.02951 -0.02929 1.91484 A26 1.56979 -0.00106 0.00000 -0.00437 -0.00430 1.56548 A27 1.55862 0.00098 0.00000 0.00669 0.00643 1.56504 A28 2.08658 0.00060 0.00000 0.01110 0.01065 2.09723 A29 2.10676 -0.00089 0.00000 -0.00472 -0.00471 2.10205 A30 2.00890 0.00025 0.00000 0.00614 0.00607 2.01497 D1 2.93327 -0.00114 0.00000 0.00554 0.00525 2.93853 D2 1.03237 -0.00185 0.00000 0.01094 0.01062 1.04299 D3 -0.62236 0.00037 0.00000 0.05127 0.05127 -0.57109 D4 0.03461 -0.00165 0.00000 -0.00957 -0.00970 0.02491 D5 -1.86629 -0.00235 0.00000 -0.00417 -0.00434 -1.87063 D6 2.76216 -0.00014 0.00000 0.03616 0.03632 2.79848 D7 -0.01484 0.00073 0.00000 0.00414 0.00416 -0.01068 D8 -2.91004 -0.00002 0.00000 -0.01886 -0.01812 -2.92816 D9 2.88243 0.00129 0.00000 0.02365 0.02322 2.90565 D10 -0.01278 0.00054 0.00000 0.00065 0.00094 -0.01183 D11 -0.88051 0.00063 0.00000 0.01410 0.01369 -0.86682 D12 -3.00909 0.00041 0.00000 0.01107 0.01072 -2.99837 D13 1.26514 0.00016 0.00000 0.00491 0.00465 1.26979 D14 -3.02497 0.00013 0.00000 0.01126 0.01119 -3.01379 D15 1.12963 -0.00010 0.00000 0.00823 0.00821 1.13784 D16 -0.87932 -0.00035 0.00000 0.00207 0.00214 -0.87718 D17 1.24596 0.00020 0.00000 0.01592 0.01579 1.26175 D18 -0.88262 -0.00002 0.00000 0.01289 0.01281 -0.86981 D19 -2.89157 -0.00027 0.00000 0.00674 0.00674 -2.88483 D20 -3.00960 0.00240 0.00000 0.02818 0.02831 -2.98129 D21 -0.10699 0.00255 0.00000 0.02749 0.02779 -0.07920 D22 -1.08763 0.00325 0.00000 0.00876 0.00903 -1.07860 D23 1.81498 0.00340 0.00000 0.00807 0.00851 1.82348 D24 0.62143 0.00049 0.00000 -0.00378 -0.00369 0.61774 D25 -2.75916 0.00064 0.00000 -0.00446 -0.00420 -2.76336 D26 3.06907 0.00168 0.00000 0.04271 0.04191 3.11099 D27 -1.17674 -0.00046 0.00000 0.00837 0.00936 -1.16738 D28 0.95015 0.00137 0.00000 0.02840 0.02878 0.97893 D29 -1.06626 0.00112 0.00000 0.04331 0.04251 -1.02375 D30 0.97111 -0.00101 0.00000 0.00897 0.00996 0.98107 D31 3.09800 0.00082 0.00000 0.02901 0.02938 3.12738 D32 0.94106 0.00153 0.00000 0.04721 0.04628 0.98735 D33 2.97844 -0.00060 0.00000 0.01286 0.01373 2.99216 D34 -1.17786 0.00123 0.00000 0.03290 0.03315 -1.14471 D35 -0.04125 0.00127 0.00000 -0.02070 -0.02073 -0.06198 D36 1.75222 0.00039 0.00000 -0.04012 -0.04032 1.71189 D37 -1.83123 0.00035 0.00000 -0.00621 -0.00642 -1.83765 D38 -1.87262 0.00177 0.00000 0.00238 0.00236 -1.87026 D39 -0.07915 0.00089 0.00000 -0.01705 -0.01723 -0.09639 D40 2.62058 0.00085 0.00000 0.01687 0.01667 2.63726 D41 1.81287 0.00038 0.00000 -0.03121 -0.03089 1.78198 D42 -2.67685 -0.00050 0.00000 -0.05064 -0.05048 -2.72733 D43 0.02288 -0.00053 0.00000 -0.01673 -0.01657 0.00631 Item Value Threshold Converged? Maximum Force 0.037091 0.000450 NO RMS Force 0.004981 0.000300 NO Maximum Displacement 0.114333 0.001800 NO RMS Displacement 0.028551 0.001200 NO Predicted change in Energy=-3.517229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613623 -1.331842 0.153102 2 6 0 1.405629 -0.501767 -0.617856 3 6 0 -1.413886 -0.282717 -0.673709 4 6 0 -0.795686 -1.229108 0.122677 5 1 0 1.075666 -1.930689 0.954932 6 1 0 -1.331937 -1.777021 0.913319 7 1 0 -2.496057 -0.108745 -0.577803 8 1 0 2.489393 -0.461234 -0.443762 9 6 0 -0.621193 1.442713 0.215472 10 1 0 -1.145300 2.089082 -0.505849 11 1 0 -1.160493 1.274653 1.159655 12 6 0 0.761780 1.387532 0.200284 13 1 0 1.326594 1.912279 -0.582391 14 1 0 1.320056 1.171902 1.120913 15 1 0 1.079865 -0.136761 -1.602510 16 1 0 -0.995845 -0.007308 -1.656160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382271 0.000000 3 C 2.427976 2.828562 0.000000 4 C 1.413375 2.433762 1.382772 0.000000 5 H 1.102286 2.150431 3.400905 2.164907 0.000000 6 H 2.135724 3.386005 2.181357 1.101312 2.412861 7 H 3.420570 3.921635 1.100254 2.153404 4.292548 8 H 2.152375 1.098406 3.914119 3.420851 2.472704 9 C 3.037567 2.929751 2.096691 2.679120 3.847854 10 H 3.902658 3.637620 2.392853 3.395240 4.819246 11 H 3.309750 3.591684 2.418849 2.734451 3.913635 12 C 2.723815 2.157161 2.878735 3.046067 3.417398 13 H 3.401999 2.415600 3.512346 3.856099 4.146653 14 H 2.775687 2.414914 3.579249 3.352266 3.116625 15 H 2.174344 1.099498 2.665102 2.772577 3.123893 16 H 2.760110 2.662638 1.102642 2.167284 3.848163 6 7 8 9 10 6 H 0.000000 7 H 2.522254 0.000000 8 H 4.263276 4.999693 0.000000 9 C 3.370287 2.559575 3.706123 0.000000 10 H 4.122575 2.580730 4.440603 1.101265 0.000000 11 H 3.066396 2.591579 4.348093 1.100259 1.854031 12 C 3.860889 3.668483 2.611011 1.384157 2.151221 13 H 4.787052 4.324029 2.646674 2.156606 2.479391 14 H 3.971437 4.369029 2.546113 2.159076 3.092823 15 H 3.851836 3.719951 1.853307 2.948457 3.332927 16 H 3.138003 1.850345 3.717908 2.397067 2.395913 11 12 13 14 15 11 H 0.000000 12 C 2.151341 0.000000 13 H 3.102724 1.098614 0.000000 14 H 2.482978 1.098056 1.857268 0.000000 15 H 3.826337 2.382166 2.302191 3.031060 0.000000 16 H 3.098281 2.912251 3.198674 3.803428 2.080435 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 1.345945 -0.506293 -0.302414 2 6 0 0.618550 -1.353141 0.512704 3 6 0 0.158739 1.437681 0.538167 4 6 0 1.122937 0.889298 -0.287457 5 1 0 1.950448 -0.929068 -1.121482 6 1 0 1.590803 1.456797 -1.107174 7 1 0 -0.111858 2.499078 0.434372 8 1 0 0.665109 -2.439245 0.355519 9 6 0 -1.525339 0.484369 -0.268795 10 1 0 -2.185692 0.963486 0.470911 11 1 0 -1.441923 1.019607 -1.226465 12 6 0 -1.350150 -0.888279 -0.236609 13 1 0 -1.792796 -1.482380 0.574601 14 1 0 -1.123485 -1.441898 -1.157400 15 1 0 0.265827 -1.042858 1.506790 16 1 0 -0.040523 1.014680 1.536757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423480 3.8557204 2.4622236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1028627886 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=883444. SCF Done: E(RAM1) = 0.112632890175 A.U. after 14 cycles Convg = 0.8043D-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 -0.008306345 0.007715839 -0.003182897 2 6 -0.003201975 -0.004381317 0.003814304 3 6 -0.002044645 -0.007208004 0.001358815 4 6 0.017023177 0.001601754 0.001361007 5 1 -0.000752751 -0.001314732 -0.001730748 6 1 -0.004203060 0.000845218 -0.002964291 7 1 0.000729513 0.000659490 0.000764454 8 1 0.000059747 0.000136272 -0.000250370 9 6 0.005202170 0.005481089 0.001290577 10 1 -0.000501470 -0.002217980 -0.001264804 11 1 -0.000412821 -0.001402771 -0.000528715 12 6 -0.004153917 0.000144502 -0.000313380 13 1 0.000290977 0.000296240 -0.000265603 14 1 0.000091179 -0.000865031 0.000159970 15 1 -0.000081214 -0.000618364 -0.000113143 16 1 0.000261436 0.001127795 0.001864824 ------------------------------------------------------------------- Cartesian Forces: Max 0.017023177 RMS 0.003709556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011976846 RMS 0.001864444 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08402 -0.00546 0.00726 0.01034 0.01214 Eigenvalues --- 0.01453 0.01775 0.02316 0.02764 0.02939 Eigenvalues --- 0.03098 0.03235 0.03470 0.03520 0.03914 Eigenvalues --- 0.04237 0.04522 0.04728 0.05062 0.05447 Eigenvalues --- 0.05764 0.06297 0.06756 0.07022 0.08091 Eigenvalues --- 0.09246 0.15209 0.17092 0.30142 0.31049 Eigenvalues --- 0.31191 0.31240 0.32530 0.33934 0.34730 Eigenvalues --- 0.35438 0.38700 0.39587 0.42558 0.44211 Eigenvalues --- 0.44420 0.53854 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D42 D6 1 -0.69816 -0.47919 -0.16534 0.15649 -0.13930 D24 R2 D40 R14 D25 1 0.13872 -0.13534 -0.13324 0.12188 0.11350 RFO step: Lambda0=1.389399036D-05 Lambda=-6.82740636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.08265391 RMS(Int)= 0.00571784 Iteration 2 RMS(Cart)= 0.00541114 RMS(Int)= 0.00223141 Iteration 3 RMS(Cart)= 0.00002445 RMS(Int)= 0.00223130 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00223130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 -0.00590 0.00000 -0.01175 -0.01071 2.60141 R2 2.67089 -0.01198 0.00000 -0.07883 -0.07892 2.59197 R3 2.08302 -0.00086 0.00000 0.00397 0.00397 2.08699 R4 2.07569 0.00002 0.00000 0.00173 0.00173 2.07741 R5 4.07644 0.00041 0.00000 -0.11108 -0.11281 3.96363 R6 2.07775 -0.00008 0.00000 0.00504 0.00504 2.08279 R7 2.61306 -0.00462 0.00000 -0.00862 -0.00966 2.60339 R8 2.07918 -0.00055 0.00000 -0.00645 -0.00645 2.07273 R9 3.96217 0.00030 0.00000 0.03036 0.03226 3.99444 R10 2.08369 -0.00128 0.00000 -0.00411 -0.00411 2.07958 R11 2.08118 -0.00050 0.00000 0.00365 0.00365 2.08483 R12 2.08109 -0.00023 0.00000 -0.00337 -0.00337 2.07772 R13 2.07919 -0.00004 0.00000 -0.00045 -0.00045 2.07874 R14 2.61568 -0.00419 0.00000 -0.00883 -0.00903 2.60665 R15 2.07608 0.00048 0.00000 0.00079 0.00079 2.07687 R16 2.07502 0.00035 0.00000 0.00586 0.00586 2.08089 A1 2.11259 0.00065 0.00000 0.02520 0.02618 2.13876 A2 2.08494 0.00045 0.00000 0.03791 0.03350 2.11844 A3 2.06361 -0.00081 0.00000 -0.03549 -0.04087 2.02274 A4 2.09335 0.00038 0.00000 0.01247 0.00951 2.10286 A5 1.71469 0.00106 0.00000 0.05959 0.06068 1.77537 A6 2.12832 -0.00065 0.00000 -0.00928 -0.00689 2.12142 A7 1.77426 -0.00048 0.00000 0.00567 0.00684 1.78109 A8 2.00647 0.00003 0.00000 -0.01202 -0.01192 1.99455 A9 1.53125 -0.00006 0.00000 -0.04655 -0.04953 1.48172 A10 2.09179 0.00034 0.00000 0.03030 0.02965 2.12144 A11 1.72132 0.00113 0.00000 -0.02944 -0.03192 1.68940 A12 2.11135 -0.00018 0.00000 -0.02658 -0.02694 2.08440 A13 1.77702 -0.00070 0.00000 -0.01530 -0.01491 1.76211 A14 1.99442 0.00037 0.00000 0.02271 0.02209 2.01651 A15 1.59978 -0.00179 0.00000 -0.01777 -0.01668 1.58310 A16 2.10358 0.00089 0.00000 0.00692 0.00706 2.11064 A17 2.01962 0.00456 0.00000 0.10501 0.10362 2.12324 A18 2.13682 -0.00523 0.00000 -0.09197 -0.09507 2.04175 A19 1.59610 -0.00065 0.00000 -0.09642 -0.09628 1.49983 A20 1.62374 -0.00010 0.00000 -0.08081 -0.08005 1.54369 A21 1.91802 -0.00145 0.00000 0.05939 0.05808 1.97610 A22 2.00254 -0.00011 0.00000 -0.03207 -0.03926 1.96328 A23 2.08486 0.00112 0.00000 0.05176 0.05156 2.13642 A24 2.08641 0.00007 0.00000 0.03073 0.03125 2.11766 A25 1.91484 -0.00120 0.00000 -0.05812 -0.06222 1.85262 A26 1.56548 0.00047 0.00000 0.04681 0.04877 1.61425 A27 1.56504 0.00023 0.00000 0.03147 0.03112 1.59616 A28 2.09723 0.00041 0.00000 0.00508 0.00466 2.10189 A29 2.10205 -0.00019 0.00000 -0.03758 -0.03566 2.06639 A30 2.01497 0.00000 0.00000 0.02860 0.02728 2.04225 D1 2.93853 0.00093 0.00000 0.07652 0.07643 3.01496 D2 1.04299 0.00068 0.00000 0.02624 0.02267 1.06566 D3 -0.57109 0.00019 0.00000 0.04571 0.04517 -0.52592 D4 0.02491 -0.00042 0.00000 -0.05965 -0.06164 -0.03673 D5 -1.87063 -0.00067 0.00000 -0.10993 -0.11541 -1.98604 D6 2.79848 -0.00116 0.00000 -0.09046 -0.09290 2.70558 D7 -0.01068 -0.00053 0.00000 -0.04219 -0.04093 -0.05161 D8 -2.92816 -0.00089 0.00000 -0.12549 -0.12921 -3.05737 D9 2.90565 0.00096 0.00000 0.10158 0.09903 3.00468 D10 -0.01183 0.00060 0.00000 0.01828 0.01075 -0.00108 D11 -0.86682 0.00084 0.00000 0.12654 0.12415 -0.74267 D12 -2.99837 0.00046 0.00000 0.11410 0.11405 -2.88433 D13 1.26979 0.00047 0.00000 0.08618 0.08493 1.35472 D14 -3.01379 0.00022 0.00000 0.09124 0.08886 -2.92493 D15 1.13784 -0.00016 0.00000 0.07879 0.07875 1.21659 D16 -0.87718 -0.00015 0.00000 0.05088 0.04964 -0.82754 D17 1.26175 0.00022 0.00000 0.11297 0.11085 1.37260 D18 -0.86981 -0.00016 0.00000 0.10052 0.10074 -0.76907 D19 -2.88483 -0.00015 0.00000 0.07261 0.07163 -2.81320 D20 -2.98129 -0.00025 0.00000 0.10478 0.10809 -2.87320 D21 -0.07920 0.00148 0.00000 0.22064 0.21789 0.13868 D22 -1.07860 -0.00023 0.00000 0.07776 0.07867 -0.99993 D23 1.82348 0.00150 0.00000 0.19362 0.18846 2.01195 D24 0.61774 -0.00168 0.00000 0.03219 0.03466 0.65240 D25 -2.76336 0.00005 0.00000 0.14805 0.14445 -2.61891 D26 3.11099 -0.00040 0.00000 0.09963 0.09781 -3.07439 D27 -1.16738 -0.00056 0.00000 0.05646 0.05956 -1.10782 D28 0.97893 -0.00096 0.00000 0.07046 0.07172 1.05065 D29 -1.02375 0.00014 0.00000 0.11692 0.11431 -0.90943 D30 0.98107 -0.00002 0.00000 0.07376 0.07606 1.05713 D31 3.12738 -0.00043 0.00000 0.08775 0.08822 -3.06758 D32 0.98735 -0.00001 0.00000 0.13396 0.13132 1.11867 D33 2.99216 -0.00017 0.00000 0.09080 0.09307 3.08523 D34 -1.14471 -0.00058 0.00000 0.10479 0.10523 -1.03948 D35 -0.06198 -0.00008 0.00000 -0.12354 -0.12344 -0.18542 D36 1.71189 -0.00009 0.00000 -0.10114 -0.10213 1.60976 D37 -1.83765 0.00052 0.00000 -0.10559 -0.10620 -1.94385 D38 -1.87026 0.00113 0.00000 -0.06847 -0.06793 -1.93819 D39 -0.09639 0.00113 0.00000 -0.04607 -0.04662 -0.14300 D40 2.63726 0.00174 0.00000 -0.05052 -0.05069 2.58657 D41 1.78198 -0.00118 0.00000 -0.16858 -0.16794 1.61404 D42 -2.72733 -0.00119 0.00000 -0.14617 -0.14663 -2.87396 D43 0.00631 -0.00057 0.00000 -0.15063 -0.15070 -0.14439 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.261903 0.001800 NO RMS Displacement 0.082914 0.001200 NO Predicted change in Energy=-4.215010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574983 -1.285518 0.197578 2 6 0 1.390567 -0.463307 -0.546623 3 6 0 -1.422724 -0.294429 -0.667680 4 6 0 -0.793514 -1.230513 0.123382 5 1 0 0.989651 -1.974163 0.954871 6 1 0 -1.434040 -1.840720 0.782562 7 1 0 -2.490436 -0.070871 -0.553355 8 1 0 2.476455 -0.451982 -0.375678 9 6 0 -0.556422 1.412954 0.228069 10 1 0 -1.200876 1.996519 -0.444976 11 1 0 -1.063625 1.141489 1.165673 12 6 0 0.819797 1.435512 0.137529 13 1 0 1.314041 1.940178 -0.704435 14 1 0 1.407421 1.310496 1.060361 15 1 0 1.083835 -0.090247 -1.537333 16 1 0 -0.982906 -0.024428 -1.639631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376605 0.000000 3 C 2.392021 2.820954 0.000000 4 C 1.371611 2.409921 1.377657 0.000000 5 H 1.104389 2.167465 3.357639 2.103347 0.000000 6 H 2.164863 3.412097 2.119988 1.103243 2.433470 7 H 3.381725 3.900799 1.096839 2.163860 4.243616 8 H 2.153834 1.099320 3.913271 3.398216 2.509579 9 C 2.926219 2.812698 2.113765 2.656142 3.793567 10 H 3.786597 3.574445 2.312413 3.301926 4.745977 11 H 3.084252 3.395642 2.356268 2.604943 3.737334 12 C 2.732680 2.097464 2.944479 3.116193 3.510382 13 H 3.430007 2.409876 3.533370 3.896197 4.263871 14 H 2.859481 2.393545 3.683970 3.489810 3.312800 15 H 2.167376 1.102164 2.660982 2.753656 3.125555 16 H 2.718952 2.649652 1.100467 2.144464 3.797880 6 7 8 9 10 6 H 0.000000 7 H 2.456219 0.000000 8 H 4.308374 4.984659 0.000000 9 C 3.415270 2.559837 3.611210 0.000000 10 H 4.035544 2.439018 4.418453 1.099481 0.000000 11 H 3.029447 2.541784 4.176970 1.100023 1.828690 12 C 4.028591 3.701912 2.563304 1.379379 2.176502 13 H 4.904926 4.305948 2.679872 2.155496 2.528893 14 H 4.252204 4.439093 2.512243 2.135390 3.088670 15 H 3.845226 3.707290 1.849239 2.840194 3.281424 16 H 3.060957 1.858709 3.707770 2.395048 2.357740 11 12 13 14 15 11 H 0.000000 12 C 2.165827 0.000000 13 H 3.128659 1.099031 0.000000 14 H 2.479057 1.101158 1.876093 0.000000 15 H 3.665379 2.280969 2.206658 2.968973 0.000000 16 H 3.039014 2.922235 3.163895 3.845210 2.070317 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 0.866724 -1.091135 -0.299174 2 6 0 -0.215858 -1.432110 0.479795 3 6 0 0.912160 1.153057 0.527447 4 6 0 1.440027 0.154334 -0.261126 5 1 0 1.272278 -1.785856 -1.055853 6 1 0 2.256616 0.436982 -0.947010 7 1 0 1.193953 2.203852 0.387880 8 1 0 -0.722710 -2.397320 0.338464 9 6 0 -1.025448 1.140931 -0.317261 10 1 0 -1.235445 1.991273 0.347327 11 1 0 -0.578466 1.453820 -1.272435 12 6 0 -1.666999 -0.073442 -0.189211 13 1 0 -2.318410 -0.270573 0.673733 14 1 0 -1.846398 -0.669277 -1.097697 15 1 0 -0.382992 -0.972829 1.467668 16 1 0 0.497937 0.900118 1.515105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4818871 3.8759535 2.4820362 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.7178497545 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=883444. SCF Done: E(RAM1) = 0.116117489966 A.U. after 16 cycles Convg = 0.2089D-08 -V/T = 1.0054 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 0.020151714 -0.018947341 0.006397225 2 6 0.007160806 0.010255916 -0.003305847 3 6 0.000371298 0.009335114 -0.008135243 4 6 -0.029092362 -0.003788490 0.000990488 5 1 0.004987189 0.002765118 0.000073614 6 1 0.004238869 -0.000441611 0.004165568 7 1 -0.001236005 -0.002324927 -0.000746092 8 1 -0.000381451 -0.000340080 0.000761507 9 6 -0.015237312 0.002652622 -0.001241659 10 1 0.003343363 0.003569963 -0.002565945 11 1 0.003643803 0.003050766 0.004214365 12 6 0.000103368 -0.007074460 0.003029409 13 1 0.000587184 0.002431016 0.001912651 14 1 0.002249162 0.000355082 -0.002045134 15 1 0.000605497 -0.004436706 -0.002244479 16 1 -0.001495123 0.002938018 -0.001260427 ------------------------------------------------------------------- Cartesian Forces: Max 0.029092362 RMS 0.007206199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028268844 RMS 0.004304627 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08395 -0.00310 0.00843 0.00992 0.01231 Eigenvalues --- 0.01494 0.01899 0.02602 0.02875 0.02977 Eigenvalues --- 0.03296 0.03466 0.03540 0.03954 0.04118 Eigenvalues --- 0.04361 0.04680 0.04793 0.05078 0.05481 Eigenvalues --- 0.05940 0.06546 0.06834 0.07102 0.08225 Eigenvalues --- 0.09325 0.15189 0.17271 0.30339 0.31063 Eigenvalues --- 0.31191 0.31223 0.32529 0.33936 0.34942 Eigenvalues --- 0.35469 0.38703 0.39591 0.42648 0.44141 Eigenvalues --- 0.44449 0.55453 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D42 D6 1 0.69563 0.47923 0.16790 -0.16006 0.13643 D24 D40 R2 R14 D25 1 -0.13623 0.13384 0.13369 -0.12214 -0.11296 RFO step: Lambda0=8.411274562D-06 Lambda=-9.13065010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.07644468 RMS(Int)= 0.00376452 Iteration 2 RMS(Cart)= 0.00435992 RMS(Int)= 0.00136565 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00136563 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00810 0.00000 0.02783 0.02764 2.62904 R2 2.59197 0.02827 0.00000 0.05695 0.05728 2.64925 R3 2.08699 0.00020 0.00000 -0.00947 -0.00947 2.07752 R4 2.07741 -0.00026 0.00000 0.00185 0.00185 2.07926 R5 3.96363 0.00284 0.00000 -0.04435 -0.04407 3.91956 R6 2.08279 0.00035 0.00000 0.00261 0.00261 2.08540 R7 2.60339 0.01470 0.00000 0.02123 0.02172 2.62511 R8 2.07273 0.00065 0.00000 0.00095 0.00095 2.07368 R9 3.99444 0.00369 0.00000 0.05701 0.05644 4.05088 R10 2.07958 0.00124 0.00000 -0.00218 -0.00218 2.07741 R11 2.08483 0.00027 0.00000 -0.00659 -0.00659 2.07823 R12 2.07772 0.00151 0.00000 0.00058 0.00058 2.07830 R13 2.07874 0.00116 0.00000 0.00164 0.00164 2.08038 R14 2.60665 0.00735 0.00000 0.01569 0.01554 2.62219 R15 2.07687 -0.00008 0.00000 0.00545 0.00545 2.08232 R16 2.08089 -0.00055 0.00000 -0.00137 -0.00137 2.07952 A1 2.13876 -0.00449 0.00000 -0.02774 -0.03044 2.10833 A2 2.11844 -0.00329 0.00000 -0.05119 -0.05007 2.06837 A3 2.02274 0.00757 0.00000 0.08092 0.08223 2.10497 A4 2.10286 -0.00122 0.00000 -0.01794 -0.01724 2.08562 A5 1.77537 -0.00145 0.00000 0.01633 0.01556 1.79093 A6 2.12142 0.00010 0.00000 -0.00567 -0.00819 2.11324 A7 1.78109 0.00180 0.00000 -0.00735 -0.00772 1.77337 A8 1.99455 0.00026 0.00000 -0.00149 -0.00221 1.99234 A9 1.48172 0.00228 0.00000 0.06013 0.06123 1.54295 A10 2.12144 -0.00128 0.00000 -0.01784 -0.01739 2.10405 A11 1.68940 0.00065 0.00000 0.02554 0.02549 1.71489 A12 2.08440 0.00180 0.00000 0.02622 0.02591 2.11032 A13 1.76211 0.00063 0.00000 -0.00070 -0.00060 1.76151 A14 2.01651 -0.00080 0.00000 -0.00050 -0.00084 2.01567 A15 1.58310 -0.00040 0.00000 -0.04647 -0.04639 1.53671 A16 2.11064 -0.00079 0.00000 -0.01338 -0.01572 2.09491 A17 2.12324 -0.00486 0.00000 -0.02264 -0.02243 2.10081 A18 2.04175 0.00544 0.00000 0.04337 0.04375 2.08550 A19 1.49983 0.00316 0.00000 0.06528 0.06309 1.56291 A20 1.54369 0.00494 0.00000 0.10433 0.10159 1.64528 A21 1.97610 -0.00380 0.00000 -0.11148 -0.11361 1.86249 A22 1.96328 0.00314 0.00000 0.08471 0.07976 2.04304 A23 2.13642 -0.00176 0.00000 -0.03523 -0.03348 2.10294 A24 2.11766 -0.00250 0.00000 -0.05811 -0.05589 2.06177 A25 1.85262 0.00870 0.00000 0.08866 0.08723 1.93985 A26 1.61425 -0.00188 0.00000 -0.01949 -0.01984 1.59441 A27 1.59616 -0.00463 0.00000 -0.05922 -0.06108 1.53508 A28 2.10189 -0.00247 0.00000 -0.00871 -0.00779 2.09410 A29 2.06639 0.00236 0.00000 0.05150 0.05146 2.11785 A30 2.04225 -0.00095 0.00000 -0.05114 -0.05216 1.99008 D1 3.01496 -0.00229 0.00000 -0.03325 -0.03317 2.98179 D2 1.06566 -0.00294 0.00000 -0.02757 -0.02664 1.03902 D3 -0.52592 -0.00479 0.00000 -0.10821 -0.10760 -0.63352 D4 -0.03673 0.00024 0.00000 -0.06487 -0.06439 -0.10112 D5 -1.98604 -0.00041 0.00000 -0.05920 -0.05786 -2.04389 D6 2.70558 -0.00226 0.00000 -0.13984 -0.13882 2.56676 D7 -0.05161 -0.00091 0.00000 -0.02267 -0.02311 -0.07472 D8 -3.05737 0.00053 0.00000 -0.09166 -0.09133 3.13448 D9 3.00468 -0.00380 0.00000 0.00130 0.00228 3.00696 D10 -0.00108 -0.00236 0.00000 -0.06769 -0.06594 -0.06702 D11 -0.74267 -0.00264 0.00000 0.07835 0.08031 -0.66236 D12 -2.88433 -0.00137 0.00000 0.07384 0.07466 -2.80967 D13 1.35472 -0.00004 0.00000 0.12974 0.12923 1.48395 D14 -2.92493 -0.00143 0.00000 0.09441 0.09613 -2.82880 D15 1.21659 -0.00017 0.00000 0.08989 0.09048 1.30707 D16 -0.82754 0.00117 0.00000 0.14579 0.14505 -0.68250 D17 1.37260 -0.00214 0.00000 0.08424 0.08617 1.45877 D18 -0.76907 -0.00087 0.00000 0.07972 0.08052 -0.68854 D19 -2.81320 0.00046 0.00000 0.13563 0.13509 -2.67811 D20 -2.87320 -0.00088 0.00000 -0.03030 -0.03108 -2.90427 D21 0.13868 -0.00300 0.00000 0.03085 0.03162 0.17031 D22 -0.99993 -0.00007 0.00000 -0.01943 -0.02036 -1.02030 D23 2.01195 -0.00220 0.00000 0.04172 0.04234 2.05428 D24 0.65240 0.00014 0.00000 -0.05428 -0.05514 0.59726 D25 -2.61891 -0.00199 0.00000 0.00687 0.00756 -2.61135 D26 -3.07439 -0.00081 0.00000 0.05722 0.05427 -3.02012 D27 -1.10782 0.00172 0.00000 0.12922 0.13152 -0.97630 D28 1.05065 0.00042 0.00000 0.08796 0.08608 1.13673 D29 -0.90943 -0.00178 0.00000 0.04623 0.04386 -0.86557 D30 1.05713 0.00075 0.00000 0.11822 0.12111 1.17825 D31 -3.06758 -0.00055 0.00000 0.07696 0.07567 -2.99191 D32 1.11867 -0.00262 0.00000 0.03533 0.03323 1.15189 D33 3.08523 -0.00009 0.00000 0.10733 0.11048 -3.08747 D34 -1.03948 -0.00139 0.00000 0.06607 0.06503 -0.97445 D35 -0.18542 -0.00104 0.00000 -0.09676 -0.09582 -0.28124 D36 1.60976 0.00139 0.00000 -0.06535 -0.06507 1.54470 D37 -1.94385 -0.00166 0.00000 -0.09957 -0.10010 -2.04395 D38 -1.93819 -0.00145 0.00000 -0.08186 -0.08187 -2.02006 D39 -0.14300 0.00098 0.00000 -0.05045 -0.05112 -0.19413 D40 2.58657 -0.00207 0.00000 -0.08467 -0.08616 2.50041 D41 1.61404 0.00120 0.00000 -0.07501 -0.07322 1.54082 D42 -2.87396 0.00363 0.00000 -0.04359 -0.04247 -2.91643 D43 -0.14439 0.00058 0.00000 -0.07781 -0.07750 -0.22189 Item Value Threshold Converged? Maximum Force 0.028269 0.000450 NO RMS Force 0.004305 0.000300 NO Maximum Displacement 0.219486 0.001800 NO RMS Displacement 0.076876 0.001200 NO Predicted change in Energy=-5.682100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572737 -1.309881 0.237700 2 6 0 1.391331 -0.467737 -0.508099 3 6 0 -1.407286 -0.279747 -0.691104 4 6 0 -0.822446 -1.248149 0.115057 5 1 0 1.041147 -1.986343 0.966824 6 1 0 -1.462608 -1.921820 0.703121 7 1 0 -2.483508 -0.075532 -0.626248 8 1 0 2.468699 -0.425629 -0.288642 9 6 0 -0.605295 1.454753 0.280224 10 1 0 -1.237971 2.092096 -0.354634 11 1 0 -1.001516 1.184306 1.271097 12 6 0 0.769077 1.417429 0.092740 13 1 0 1.215408 1.878830 -0.802868 14 1 0 1.460817 1.331141 0.944214 15 1 0 1.130283 -0.190026 -1.543734 16 1 0 -0.916662 0.057278 -1.615332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391229 0.000000 3 C 2.417507 2.810887 0.000000 4 C 1.401923 2.428616 1.389149 0.000000 5 H 1.099377 2.145737 3.414090 2.177938 0.000000 6 H 2.175710 3.424380 2.154838 1.099754 2.518430 7 H 3.407441 3.896430 1.097344 2.164184 4.314193 8 H 2.157223 1.100298 3.899553 3.416306 2.459660 9 C 3.005457 2.881655 2.143633 2.716637 3.875994 10 H 3.899099 3.672810 2.401567 3.398604 4.855337 11 H 3.125244 3.408886 2.481599 2.699135 3.783923 12 C 2.738208 2.074141 2.869037 3.104633 3.524728 13 H 3.415214 2.371543 3.398598 3.843622 4.254613 14 H 2.874516 2.313007 3.673586 3.543095 3.343999 15 H 2.176796 1.103544 2.678485 2.772068 3.088300 16 H 2.742474 2.613129 1.099316 2.169624 3.831049 6 7 8 9 10 6 H 0.000000 7 H 2.493639 0.000000 8 H 4.321731 4.976033 0.000000 9 C 3.509284 2.586726 3.648135 0.000000 10 H 4.157022 2.514707 4.481373 1.099787 0.000000 11 H 3.191116 2.717243 4.131232 1.100892 1.876964 12 C 4.062458 3.650368 2.535948 1.387602 2.164154 13 H 4.887198 4.187207 2.673144 2.160529 2.503091 14 H 4.380216 4.472446 2.371076 2.173702 3.090229 15 H 3.843247 3.730197 1.849898 3.007383 3.497237 16 H 3.096790 1.857668 3.667967 2.375504 2.415178 11 12 13 14 15 11 H 0.000000 12 C 2.139596 0.000000 13 H 3.114232 1.101914 0.000000 14 H 2.488272 1.100435 1.847290 0.000000 15 H 3.789014 2.322161 2.199158 2.934806 0.000000 16 H 3.099817 2.758485 2.919567 3.718388 2.063073 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 1.128992 -0.862245 -0.326514 2 6 0 0.140692 -1.453920 0.453680 3 6 0 0.578781 1.320792 0.554372 4 6 0 1.379158 0.514784 -0.245306 5 1 0 1.671813 -1.488089 -1.049213 6 1 0 2.166663 0.974020 -0.860445 7 1 0 0.616127 2.413391 0.459512 8 1 0 -0.142322 -2.500746 0.267361 9 6 0 -1.307530 0.896763 -0.371475 10 1 0 -1.777657 1.671560 0.251583 11 1 0 -0.974486 1.196630 -1.377021 12 6 0 -1.571210 -0.446270 -0.143055 13 1 0 -2.103274 -0.755283 0.771075 14 1 0 -1.655454 -1.162510 -0.974235 15 1 0 -0.053462 -1.110245 1.484215 16 1 0 0.158744 0.941846 1.496955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245161 3.8264576 2.4532847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1791123378 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=883444. SCF Done: E(RAM1) = 0.114935137656 A.U. after 15 cycles Convg = 0.4137D-08 -V/T = 1.0054 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 -0.007449663 -0.002593498 -0.009493129 2 6 -0.003156252 0.003165599 0.001758617 3 6 0.004342830 0.007192274 0.009098194 4 6 0.010133492 -0.000346863 -0.005774261 5 1 -0.002815883 0.001081186 0.003436870 6 1 0.001597231 0.002610077 0.004490771 7 1 -0.000584880 -0.002059758 -0.000991445 8 1 -0.000395176 -0.000480174 -0.000004686 9 6 0.000310803 -0.008204486 -0.002446778 10 1 -0.000083032 -0.001773699 0.000588897 11 1 -0.002296025 0.002555398 -0.001493478 12 6 0.005510991 -0.004624974 -0.002510473 13 1 -0.001572417 0.004002797 0.001245783 14 1 -0.002411797 0.001130711 0.002407730 15 1 -0.000216025 -0.002001949 0.000650874 16 1 -0.000914196 0.000347358 -0.000963487 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133492 RMS 0.003844979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011993094 RMS 0.002097752 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08413 -0.00406 0.00911 0.01200 0.01261 Eigenvalues --- 0.01504 0.01891 0.02690 0.02894 0.03028 Eigenvalues --- 0.03326 0.03474 0.03632 0.04016 0.04256 Eigenvalues --- 0.04472 0.04741 0.05010 0.05088 0.05527 Eigenvalues --- 0.06376 0.06668 0.06892 0.07291 0.08639 Eigenvalues --- 0.09718 0.15227 0.17742 0.30469 0.31088 Eigenvalues --- 0.31192 0.31252 0.32538 0.33942 0.35121 Eigenvalues --- 0.35483 0.38706 0.39591 0.42767 0.44143 Eigenvalues --- 0.44477 0.56716 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D6 D40 1 -0.70205 -0.46684 -0.18148 -0.15795 -0.14824 D42 R2 D24 R14 D25 1 0.14757 -0.12951 0.12575 0.12223 0.11432 RFO step: Lambda0=3.723757720D-04 Lambda=-4.51783022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09064072 RMS(Int)= 0.00462676 Iteration 2 RMS(Cart)= 0.00568924 RMS(Int)= 0.00123343 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00123341 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62904 -0.00233 0.00000 -0.01316 -0.01280 2.61624 R2 2.64925 -0.01199 0.00000 0.00056 0.00195 2.65120 R3 2.07752 0.00041 0.00000 0.00343 0.00343 2.08095 R4 2.07926 -0.00041 0.00000 -0.00286 -0.00286 2.07641 R5 3.91956 -0.00033 0.00000 0.08846 0.08793 4.00748 R6 2.08540 -0.00106 0.00000 -0.00392 -0.00392 2.08148 R7 2.62511 -0.00335 0.00000 -0.00521 -0.00416 2.62095 R8 2.07368 0.00013 0.00000 0.00240 0.00240 2.07608 R9 4.05088 -0.00810 0.00000 -0.05452 -0.05495 3.99592 R10 2.07741 0.00051 0.00000 0.00303 0.00303 2.08043 R11 2.07823 -0.00013 0.00000 0.00227 0.00227 2.08050 R12 2.07830 -0.00132 0.00000 0.00091 0.00091 2.07921 R13 2.08038 -0.00115 0.00000 -0.00064 -0.00064 2.07974 R14 2.62219 -0.00068 0.00000 -0.00455 -0.00590 2.61629 R15 2.08232 0.00003 0.00000 -0.00387 -0.00387 2.07844 R16 2.07952 0.00026 0.00000 -0.00230 -0.00230 2.07722 A1 2.10833 0.00138 0.00000 0.00476 0.00270 2.11103 A2 2.06837 0.00243 0.00000 0.01762 0.01728 2.08565 A3 2.10497 -0.00392 0.00000 -0.02633 -0.02654 2.07844 A4 2.08562 0.00022 0.00000 0.01144 0.01180 2.09741 A5 1.79093 -0.00081 0.00000 -0.04606 -0.04804 1.74289 A6 2.11324 -0.00091 0.00000 0.00415 0.00255 2.11579 A7 1.77337 -0.00017 0.00000 0.00021 0.00129 1.77467 A8 1.99234 0.00026 0.00000 0.01054 0.01009 2.00244 A9 1.54295 0.00201 0.00000 -0.00983 -0.00936 1.53360 A10 2.10405 0.00027 0.00000 -0.00647 -0.00607 2.09798 A11 1.71489 -0.00126 0.00000 0.01707 0.01512 1.73001 A12 2.11032 -0.00024 0.00000 0.00100 0.00011 2.11043 A13 1.76151 0.00069 0.00000 0.00017 0.00122 1.76274 A14 2.01567 -0.00046 0.00000 -0.00994 -0.01032 2.00535 A15 1.53671 0.00189 0.00000 0.02752 0.02789 1.56460 A16 2.09491 0.00206 0.00000 0.01233 0.01089 2.10580 A17 2.10081 -0.00299 0.00000 -0.02103 -0.02166 2.07915 A18 2.08550 0.00084 0.00000 0.00403 0.00332 2.08883 A19 1.56291 -0.00128 0.00000 0.00687 0.00938 1.57229 A20 1.64528 -0.00120 0.00000 -0.02960 -0.02812 1.61715 A21 1.86249 0.00238 0.00000 0.04254 0.03668 1.89916 A22 2.04304 -0.00125 0.00000 -0.02867 -0.02901 2.01403 A23 2.10294 0.00062 0.00000 -0.00144 -0.00124 2.10170 A24 2.06177 0.00056 0.00000 0.01947 0.01987 2.08164 A25 1.93985 -0.00338 0.00000 -0.00290 -0.00872 1.93113 A26 1.59441 0.00329 0.00000 -0.02413 -0.02218 1.57223 A27 1.53508 0.00313 0.00000 0.01193 0.01482 1.54989 A28 2.09410 -0.00051 0.00000 0.00371 0.00462 2.09871 A29 2.11785 -0.00191 0.00000 -0.01444 -0.01479 2.10307 A30 1.99008 0.00143 0.00000 0.01854 0.01838 2.00847 D1 2.98179 -0.00063 0.00000 -0.01856 -0.01949 2.96229 D2 1.03902 0.00004 0.00000 0.00790 0.00689 1.04591 D3 -0.63352 -0.00161 0.00000 0.04748 0.04736 -0.58615 D4 -0.10112 0.00167 0.00000 0.05918 0.05921 -0.04192 D5 -2.04389 0.00234 0.00000 0.08563 0.08559 -1.95830 D6 2.56676 0.00069 0.00000 0.12521 0.12606 2.69282 D7 -0.07472 0.00069 0.00000 0.03669 0.03639 -0.03833 D8 3.13448 0.00227 0.00000 0.11695 0.11622 -3.03248 D9 3.00696 -0.00144 0.00000 -0.04117 -0.04052 2.96644 D10 -0.06702 0.00014 0.00000 0.03909 0.03931 -0.02771 D11 -0.66236 0.00062 0.00000 -0.15801 -0.15678 -0.81913 D12 -2.80967 0.00057 0.00000 -0.14981 -0.14933 -2.95900 D13 1.48395 -0.00080 0.00000 -0.16917 -0.16830 1.31565 D14 -2.82880 0.00078 0.00000 -0.15226 -0.15174 -2.98054 D15 1.30707 0.00072 0.00000 -0.14406 -0.14430 1.16278 D16 -0.68250 -0.00065 0.00000 -0.16342 -0.16326 -0.84576 D17 1.45877 0.00010 0.00000 -0.16097 -0.16016 1.29861 D18 -0.68854 0.00004 0.00000 -0.15276 -0.15271 -0.84126 D19 -2.67811 -0.00133 0.00000 -0.17212 -0.17168 -2.84979 D20 -2.90427 -0.00105 0.00000 -0.03428 -0.03349 -2.93776 D21 0.17031 -0.00276 0.00000 -0.11481 -0.11473 0.05558 D22 -1.02030 -0.00097 0.00000 -0.02490 -0.02407 -1.04436 D23 2.05428 -0.00268 0.00000 -0.10543 -0.10530 1.94898 D24 0.59726 0.00045 0.00000 0.01805 0.01814 0.61540 D25 -2.61135 -0.00126 0.00000 -0.06247 -0.06310 -2.67444 D26 -3.02012 -0.00014 0.00000 -0.12620 -0.12614 3.13693 D27 -0.97630 -0.00153 0.00000 -0.15528 -0.15533 -1.13164 D28 1.13673 -0.00076 0.00000 -0.13460 -0.13558 1.00115 D29 -0.86557 -0.00006 0.00000 -0.12743 -0.12719 -0.99276 D30 1.17825 -0.00145 0.00000 -0.15651 -0.15639 1.02186 D31 -2.99191 -0.00069 0.00000 -0.13583 -0.13663 -3.12854 D32 1.15189 -0.00011 0.00000 -0.13211 -0.13193 1.01996 D33 -3.08747 -0.00150 0.00000 -0.16120 -0.16113 3.03458 D34 -0.97445 -0.00074 0.00000 -0.14052 -0.14137 -1.11582 D35 -0.28124 0.00026 0.00000 0.17161 0.17235 -0.10889 D36 1.54470 0.00182 0.00000 0.14077 0.14054 1.68524 D37 -2.04395 -0.00040 0.00000 0.16578 0.16699 -1.87696 D38 -2.02006 0.00005 0.00000 0.13619 0.13711 -1.88295 D39 -0.19413 0.00161 0.00000 0.10534 0.10530 -0.08882 D40 2.50041 -0.00062 0.00000 0.13035 0.13175 2.63216 D41 1.54082 0.00054 0.00000 0.17100 0.17074 1.71156 D42 -2.91643 0.00210 0.00000 0.14016 0.13894 -2.77749 D43 -0.22189 -0.00012 0.00000 0.16517 0.16539 -0.05650 Item Value Threshold Converged? Maximum Force 0.011993 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.301101 0.001800 NO RMS Displacement 0.090527 0.001200 NO Predicted change in Energy=-3.647707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606800 -1.321091 0.185810 2 6 0 1.401891 -0.483615 -0.577856 3 6 0 -1.412225 -0.283987 -0.665071 4 6 0 -0.792518 -1.238900 0.127223 5 1 0 1.073662 -1.970516 0.942715 6 1 0 -1.394473 -1.845324 0.821487 7 1 0 -2.489940 -0.096404 -0.563579 8 1 0 2.485587 -0.439077 -0.401927 9 6 0 -0.613652 1.459855 0.225224 10 1 0 -1.173702 2.082603 -0.488305 11 1 0 -1.121432 1.265694 1.182135 12 6 0 0.768237 1.397935 0.167457 13 1 0 1.312098 1.904113 -0.643532 14 1 0 1.356717 1.210068 1.076675 15 1 0 1.083201 -0.148744 -1.577622 16 1 0 -0.978042 0.018359 -1.630520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384457 0.000000 3 C 2.424055 2.822535 0.000000 4 C 1.402953 2.425494 1.386948 0.000000 5 H 1.101189 2.151916 3.407197 2.164004 0.000000 6 H 2.164254 3.410581 2.155909 1.100955 2.474279 7 H 3.413391 3.911072 1.098616 2.159571 4.298892 8 H 2.157134 1.098787 3.909762 3.415507 2.479295 9 C 3.037223 2.912804 2.114552 2.706451 3.889636 10 H 3.899968 3.636918 2.385139 3.399494 4.850385 11 H 3.266635 3.539040 2.428629 2.737519 3.917756 12 C 2.723876 2.120669 2.876870 3.064387 3.469981 13 H 3.403997 2.390318 3.494307 3.860310 4.193540 14 H 2.786177 2.368137 3.596237 3.393834 3.195963 15 H 2.170495 1.101469 2.660488 2.759213 3.109830 16 H 2.757698 2.650312 1.100918 2.169050 3.845341 6 7 8 9 10 6 H 0.000000 7 H 2.485393 0.000000 8 H 4.304548 4.989932 0.000000 9 C 3.448104 2.562150 3.688434 0.000000 10 H 4.146433 2.546807 4.444853 1.100270 0.000000 11 H 3.143731 2.603006 4.292561 1.100553 1.860226 12 C 3.952694 3.658303 2.578391 1.384481 2.161000 13 H 4.850781 4.296970 2.631727 2.158846 2.497029 14 H 4.119416 4.381104 2.486018 2.160953 3.100564 15 H 3.843563 3.714615 1.852900 2.952484 3.355464 16 H 3.107903 1.854015 3.703432 2.377915 2.367286 11 12 13 14 15 11 H 0.000000 12 C 2.148932 0.000000 13 H 3.108489 1.099866 0.000000 14 H 2.481016 1.099217 1.855478 0.000000 15 H 3.804905 2.353024 2.266967 2.994407 0.000000 16 H 3.080167 2.861021 3.126492 3.768311 2.068682 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 1.269401 -0.665634 -0.307034 2 6 0 0.421926 -1.413224 0.492727 3 6 0 0.337031 1.407728 0.534335 4 6 0 1.244653 0.736653 -0.271584 5 1 0 1.878941 -1.171092 -1.072273 6 1 0 1.855531 1.301786 -0.992386 7 1 0 0.189858 2.490249 0.418382 8 1 0 0.329486 -2.497076 0.337641 9 6 0 -1.460750 0.665099 -0.295013 10 1 0 -2.041107 1.261843 0.424485 11 1 0 -1.272531 1.148306 -1.265734 12 6 0 -1.452399 -0.716982 -0.213948 13 1 0 -1.957667 -1.226135 0.619822 14 1 0 -1.312858 -1.327921 -1.117031 15 1 0 0.127257 -1.064352 1.495070 16 1 0 0.043918 1.002553 1.515119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797306 3.8487551 2.4529115 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1544767825 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=883444. SCF Done: E(RAM1) = 0.112149429602 A.U. after 14 cycles Convg = 0.5565D-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 -0.005108841 0.000049901 -0.004397209 2 6 -0.002524222 -0.000312099 0.001516917 3 6 0.002468304 -0.001241829 0.003960912 4 6 0.005095262 0.002087333 -0.003201265 5 1 -0.001030430 0.000560133 0.000756309 6 1 0.000897779 0.001103454 0.001237873 7 1 -0.000120417 -0.000961182 -0.000200954 8 1 -0.000188217 -0.000280875 0.000101960 9 6 0.001603821 -0.001626099 0.000016841 10 1 0.000410113 -0.000731214 -0.000320420 11 1 -0.000529691 0.000431828 -0.000694242 12 6 0.000143092 -0.000998430 -0.000484952 13 1 -0.000494564 0.001624077 0.000377222 14 1 -0.000680544 0.000603158 0.000930887 15 1 0.000344517 -0.000959417 0.000054848 16 1 -0.000285960 0.000651262 0.000345273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108841 RMS 0.001703640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007463170 RMS 0.001152133 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08846 0.00053 0.00740 0.01194 0.01345 Eigenvalues --- 0.01429 0.01708 0.02539 0.02858 0.03006 Eigenvalues --- 0.03271 0.03472 0.03540 0.03951 0.04268 Eigenvalues --- 0.04338 0.04690 0.04802 0.05077 0.05497 Eigenvalues --- 0.06501 0.06601 0.06839 0.07260 0.08519 Eigenvalues --- 0.09761 0.15213 0.17975 0.30483 0.31092 Eigenvalues --- 0.31192 0.31276 0.32552 0.33940 0.35151 Eigenvalues --- 0.35575 0.38708 0.39596 0.42800 0.44193 Eigenvalues --- 0.44513 0.57925 Eigenvectors required to have negative eigenvalues: R5 R9 D3 D6 D40 1 0.67790 0.49286 0.17421 0.16543 0.15527 D42 D24 R2 D25 R14 1 -0.15377 -0.13049 0.12960 -0.12889 -0.12569 RFO step: Lambda0=5.933056011D-06 Lambda=-1.07193684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02551909 RMS(Int)= 0.00062627 Iteration 2 RMS(Cart)= 0.00064542 RMS(Int)= 0.00015952 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00015952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61624 -0.00264 0.00000 -0.00799 -0.00788 2.60836 R2 2.65120 -0.00746 0.00000 -0.01649 -0.01635 2.63485 R3 2.08095 -0.00025 0.00000 0.00134 0.00134 2.08228 R4 2.07641 -0.00018 0.00000 0.00094 0.00094 2.07735 R5 4.00748 0.00065 0.00000 0.02733 0.02723 4.03471 R6 2.08148 -0.00044 0.00000 -0.00171 -0.00171 2.07976 R7 2.62095 -0.00447 0.00000 -0.02384 -0.02379 2.59716 R8 2.07608 -0.00006 0.00000 0.00078 0.00078 2.07687 R9 3.99592 -0.00186 0.00000 -0.01616 -0.01616 3.97977 R10 2.08043 -0.00024 0.00000 0.00016 0.00016 2.08059 R11 2.08050 -0.00032 0.00000 0.00243 0.00243 2.08293 R12 2.07921 -0.00041 0.00000 -0.00064 -0.00064 2.07856 R13 2.07974 -0.00044 0.00000 -0.00283 -0.00283 2.07692 R14 2.61629 -0.00211 0.00000 -0.00564 -0.00579 2.61050 R15 2.07844 0.00022 0.00000 0.00204 0.00204 2.08049 R16 2.07722 0.00030 0.00000 0.00145 0.00145 2.07867 A1 2.11103 0.00069 0.00000 0.00654 0.00625 2.11728 A2 2.08565 0.00058 0.00000 -0.00076 -0.00122 2.08443 A3 2.07844 -0.00133 0.00000 -0.01206 -0.01249 2.06595 A4 2.09741 0.00011 0.00000 -0.00779 -0.00784 2.08957 A5 1.74289 0.00007 0.00000 -0.00342 -0.00343 1.73946 A6 2.11579 -0.00041 0.00000 0.00997 0.00989 2.12568 A7 1.77467 -0.00034 0.00000 -0.01324 -0.01336 1.76130 A8 2.00244 0.00003 0.00000 -0.00373 -0.00363 1.99881 A9 1.53360 0.00094 0.00000 0.02266 0.02260 1.55619 A10 2.09798 0.00000 0.00000 0.00148 0.00145 2.09942 A11 1.73001 0.00002 0.00000 0.00174 0.00173 1.73174 A12 2.11043 -0.00003 0.00000 0.00228 0.00216 2.11260 A13 1.76274 0.00015 0.00000 0.02033 0.02018 1.78292 A14 2.00535 -0.00005 0.00000 -0.00521 -0.00508 2.00027 A15 1.56460 0.00007 0.00000 -0.01908 -0.01895 1.54564 A16 2.10580 0.00085 0.00000 0.00567 0.00541 2.11121 A17 2.07915 -0.00110 0.00000 -0.02893 -0.02914 2.05000 A18 2.08883 0.00022 0.00000 0.01736 0.01695 2.10577 A19 1.57229 -0.00030 0.00000 -0.01110 -0.01104 1.56125 A20 1.61715 -0.00062 0.00000 0.00218 0.00218 1.61934 A21 1.89916 0.00069 0.00000 0.00928 0.00910 1.90826 A22 2.01403 -0.00012 0.00000 0.00106 0.00105 2.01509 A23 2.10170 0.00008 0.00000 -0.00869 -0.00857 2.09313 A24 2.08164 0.00011 0.00000 0.00722 0.00712 2.08875 A25 1.93113 -0.00204 0.00000 -0.00826 -0.00852 1.92261 A26 1.57223 0.00145 0.00000 0.01313 0.01325 1.58548 A27 1.54989 0.00164 0.00000 0.01542 0.01552 1.56542 A28 2.09871 0.00005 0.00000 -0.00704 -0.00699 2.09172 A29 2.10307 -0.00079 0.00000 -0.00112 -0.00114 2.10193 A30 2.00847 0.00043 0.00000 0.00056 0.00036 2.00882 D1 2.96229 0.00004 0.00000 -0.04429 -0.04425 2.91804 D2 1.04591 0.00037 0.00000 -0.02272 -0.02270 1.02320 D3 -0.58615 -0.00071 0.00000 -0.04963 -0.04967 -0.63582 D4 -0.04192 0.00068 0.00000 0.00982 0.00988 -0.03203 D5 -1.95830 0.00101 0.00000 0.03140 0.03143 -1.92687 D6 2.69282 -0.00007 0.00000 0.00448 0.00446 2.69729 D7 -0.03833 0.00035 0.00000 0.03650 0.03666 -0.00167 D8 -3.03248 0.00054 0.00000 0.08101 0.08040 -2.95208 D9 2.96644 -0.00014 0.00000 -0.01653 -0.01606 2.95038 D10 -0.02771 0.00005 0.00000 0.02799 0.02768 -0.00004 D11 -0.81913 0.00056 0.00000 -0.01554 -0.01545 -0.83458 D12 -2.95900 0.00035 0.00000 -0.01170 -0.01160 -2.97060 D13 1.31565 -0.00003 0.00000 -0.01185 -0.01186 1.30379 D14 -2.98054 0.00053 0.00000 -0.00128 -0.00129 -2.98184 D15 1.16278 0.00033 0.00000 0.00255 0.00256 1.16533 D16 -0.84576 -0.00006 0.00000 0.00241 0.00230 -0.84346 D17 1.29861 0.00032 0.00000 -0.00152 -0.00144 1.29717 D18 -0.84126 0.00011 0.00000 0.00231 0.00241 -0.83885 D19 -2.84979 -0.00027 0.00000 0.00217 0.00215 -2.84764 D20 -2.93776 -0.00068 0.00000 -0.04739 -0.04727 -2.98503 D21 0.05558 -0.00098 0.00000 -0.09604 -0.09629 -0.04071 D22 -1.04436 -0.00049 0.00000 -0.02103 -0.02101 -1.06537 D23 1.94898 -0.00079 0.00000 -0.06968 -0.07003 1.87895 D24 0.61540 -0.00041 0.00000 -0.04208 -0.04195 0.57345 D25 -2.67444 -0.00071 0.00000 -0.09073 -0.09097 -2.76542 D26 3.13693 -0.00034 0.00000 -0.03690 -0.03699 3.09994 D27 -1.13164 -0.00049 0.00000 -0.03637 -0.03646 -1.16809 D28 1.00115 -0.00046 0.00000 -0.02506 -0.02520 0.97595 D29 -0.99276 -0.00029 0.00000 -0.02822 -0.02817 -1.02093 D30 1.02186 -0.00044 0.00000 -0.02768 -0.02763 0.99423 D31 -3.12854 -0.00041 0.00000 -0.01638 -0.01637 3.13827 D32 1.01996 -0.00032 0.00000 -0.03586 -0.03593 0.98403 D33 3.03458 -0.00047 0.00000 -0.03533 -0.03539 2.99919 D34 -1.11582 -0.00044 0.00000 -0.02402 -0.02413 -1.13995 D35 -0.10889 0.00034 0.00000 0.03186 0.03181 -0.07709 D36 1.68524 0.00080 0.00000 0.03922 0.03918 1.72441 D37 -1.87696 0.00004 0.00000 0.01850 0.01853 -1.85843 D38 -1.88295 0.00022 0.00000 0.04361 0.04358 -1.83937 D39 -0.08882 0.00068 0.00000 0.05097 0.05095 -0.03787 D40 2.63216 -0.00008 0.00000 0.03025 0.03031 2.66247 D41 1.71156 0.00008 0.00000 0.04432 0.04428 1.75584 D42 -2.77749 0.00054 0.00000 0.05168 0.05165 -2.72585 D43 -0.05650 -0.00022 0.00000 0.03097 0.03100 -0.02550 Item Value Threshold Converged? Maximum Force 0.007463 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.101585 0.001800 NO RMS Displacement 0.025618 0.001200 NO Predicted change in Energy=-5.724510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600963 -1.332298 0.152414 2 6 0 1.397479 -0.490915 -0.597804 3 6 0 -1.413199 -0.286508 -0.656426 4 6 0 -0.789370 -1.231533 0.122434 5 1 0 1.063049 -1.972827 0.920772 6 1 0 -1.356676 -1.802825 0.875244 7 1 0 -2.495066 -0.117272 -0.562652 8 1 0 2.478213 -0.445247 -0.401957 9 6 0 -0.614550 1.453916 0.220118 10 1 0 -1.156514 2.062123 -0.518937 11 1 0 -1.142013 1.282600 1.168990 12 6 0 0.765028 1.392631 0.183739 13 1 0 1.316442 1.924246 -0.607091 14 1 0 1.338469 1.197491 1.101920 15 1 0 1.100813 -0.155200 -1.603053 16 1 0 -0.980861 0.032587 -1.617396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380286 0.000000 3 C 2.409304 2.818711 0.000000 4 C 1.394302 2.418587 1.374357 0.000000 5 H 1.101896 2.148017 3.385710 2.149027 0.000000 6 H 2.139212 3.387676 2.156020 1.102241 2.426117 7 H 3.401912 3.910595 1.099031 2.149493 4.278296 8 H 2.149012 1.099285 3.902953 3.401518 2.466941 9 C 3.040566 2.915412 2.106003 2.692906 3.879152 10 H 3.880918 3.612077 2.366613 3.375547 4.824939 11 H 3.302890 3.565942 2.422352 2.745998 3.939761 12 C 2.730043 2.135076 2.875772 3.050598 3.458084 13 H 3.419625 2.416538 3.512949 3.863365 4.193537 14 H 2.800948 2.396510 3.586881 3.374500 3.187411 15 H 2.171882 1.100564 2.689535 2.776434 3.110448 16 H 2.738121 2.640099 1.101000 2.159091 3.826428 6 7 8 9 10 6 H 0.000000 7 H 2.490897 0.000000 8 H 4.263875 4.986672 0.000000 9 C 3.403866 2.572489 3.682252 0.000000 10 H 4.113591 2.558006 4.417219 1.099929 0.000000 11 H 3.106801 2.605567 4.308059 1.099056 1.859292 12 C 3.897531 3.669485 2.579891 1.381418 2.152742 13 H 4.820159 4.324045 2.646940 2.152723 2.478364 14 H 4.039441 4.381254 2.501850 2.158150 3.098339 15 H 3.859517 3.743557 1.850402 2.975849 3.344750 16 H 3.118209 1.851420 3.697406 2.351769 2.314407 11 12 13 14 15 11 H 0.000000 12 C 2.149334 0.000000 13 H 3.100029 1.100947 0.000000 14 H 2.482848 1.099986 1.857250 0.000000 15 H 3.844705 2.387710 2.315714 3.033666 0.000000 16 H 3.058177 2.853408 3.142720 3.759118 2.090176 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 1.300400 -0.610010 -0.294239 2 6 0 0.484985 -1.396128 0.494625 3 6 0 0.287643 1.415465 0.528272 4 6 0 1.203165 0.780786 -0.276626 5 1 0 1.912274 -1.082188 -1.079626 6 1 0 1.748175 1.338256 -1.055808 7 1 0 0.117028 2.496551 0.428200 8 1 0 0.430488 -2.478924 0.312939 9 6 0 -1.484357 0.610586 -0.276360 10 1 0 -2.064839 1.162234 0.477675 11 1 0 -1.346140 1.126833 -1.236730 12 6 0 -1.424188 -0.768615 -0.226375 13 1 0 -1.928160 -1.309845 0.589203 14 1 0 -1.262961 -1.352899 -1.144301 15 1 0 0.185907 -1.087308 1.507750 16 1 0 0.002337 0.994790 1.504916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971657 3.8562061 2.4606462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2943636879 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=883444. SCF Done: E(RAM1) = 0.112007500726 A.U. after 14 cycles Convg = 0.2529D-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 0.005674127 0.000439427 0.001063854 2 6 0.002271985 0.000201652 -0.000705570 3 6 -0.005822085 0.003786224 -0.004936454 4 6 0.000122202 -0.005667488 0.005436002 5 1 0.000124061 -0.000265033 0.000213395 6 1 -0.001729086 -0.000061173 -0.001134037 7 1 -0.000002159 0.000523751 0.000544509 8 1 0.000191680 -0.000292296 -0.000488101 9 6 0.000891276 0.001734254 0.000589552 10 1 -0.000434056 0.000419037 -0.000134476 11 1 -0.000904574 -0.000488627 -0.000026393 12 6 0.001689676 0.000524409 -0.000205311 13 1 -0.000092733 -0.000807154 0.000216643 14 1 -0.000601499 -0.000322213 -0.000215050 15 1 -0.000824053 0.000648864 0.000836297 16 1 -0.000554761 -0.000373632 -0.001054862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005822085 RMS 0.002000985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008016248 RMS 0.001251790 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09253 0.00013 0.00381 0.00909 0.01300 Eigenvalues --- 0.01423 0.01740 0.02493 0.02823 0.02950 Eigenvalues --- 0.03269 0.03485 0.03569 0.03939 0.04244 Eigenvalues --- 0.04404 0.04747 0.05056 0.05235 0.05606 Eigenvalues --- 0.06333 0.06679 0.06873 0.07255 0.08746 Eigenvalues --- 0.09643 0.15207 0.17946 0.30778 0.31157 Eigenvalues --- 0.31192 0.31319 0.32550 0.33939 0.35343 Eigenvalues --- 0.36178 0.38700 0.39602 0.42822 0.44249 Eigenvalues --- 0.44644 0.59513 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D42 1 -0.64415 -0.51770 -0.17125 0.16019 0.15990 D25 D3 R2 R14 D6 1 0.15343 -0.13712 -0.12965 0.12874 -0.12603 RFO step: Lambda0=3.510485587D-06 Lambda=-1.04604884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06865435 RMS(Int)= 0.00282501 Iteration 2 RMS(Cart)= 0.00322025 RMS(Int)= 0.00087848 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00087848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60836 0.00144 0.00000 0.01132 0.01077 2.61913 R2 2.63485 0.00635 0.00000 0.03220 0.03197 2.66682 R3 2.08228 0.00035 0.00000 0.00276 0.00276 2.08504 R4 2.07735 0.00009 0.00000 0.00278 0.00278 2.08013 R5 4.03471 0.00017 0.00000 -0.13638 -0.13614 3.89857 R6 2.07976 -0.00034 0.00000 -0.00273 -0.00273 2.07703 R7 2.59716 0.00802 0.00000 0.04655 0.04692 2.64408 R8 2.07687 0.00013 0.00000 -0.00693 -0.00693 2.06994 R9 3.97977 0.00173 0.00000 0.14088 0.14078 4.12055 R10 2.08059 0.00059 0.00000 -0.00010 -0.00010 2.08048 R11 2.08293 0.00015 0.00000 -0.00220 -0.00220 2.08073 R12 2.07856 0.00054 0.00000 0.00151 0.00151 2.08008 R13 2.07692 0.00049 0.00000 -0.00548 -0.00548 2.07143 R14 2.61050 0.00202 0.00000 0.00326 0.00346 2.61396 R15 2.08049 -0.00059 0.00000 -0.00144 -0.00144 2.07905 R16 2.07867 -0.00044 0.00000 -0.00292 -0.00292 2.07575 A1 2.11728 0.00023 0.00000 0.00742 0.00633 2.12361 A2 2.08443 -0.00012 0.00000 0.01861 0.01899 2.10342 A3 2.06595 -0.00011 0.00000 -0.02915 -0.02871 2.03724 A4 2.08957 -0.00025 0.00000 -0.02503 -0.02441 2.06516 A5 1.73946 -0.00026 0.00000 0.04210 0.04040 1.77986 A6 2.12568 0.00025 0.00000 0.02147 0.02106 2.14674 A7 1.76130 0.00073 0.00000 -0.03111 -0.02988 1.73142 A8 1.99881 0.00016 0.00000 -0.00131 -0.00143 1.99739 A9 1.55619 -0.00085 0.00000 0.00157 0.00106 1.55725 A10 2.09942 0.00045 0.00000 0.00681 0.00668 2.10610 A11 1.73174 -0.00149 0.00000 -0.03087 -0.03223 1.69951 A12 2.11260 -0.00009 0.00000 -0.02862 -0.02869 2.08391 A13 1.78292 0.00061 0.00000 0.02438 0.02568 1.80859 A14 2.00027 -0.00023 0.00000 0.03053 0.03061 2.03087 A15 1.54564 0.00062 0.00000 -0.01534 -0.01663 1.52901 A16 2.11121 -0.00043 0.00000 0.00158 0.00116 2.11237 A17 2.05000 0.00192 0.00000 0.05290 0.05142 2.10143 A18 2.10577 -0.00151 0.00000 -0.06593 -0.06626 2.03952 A19 1.56125 -0.00053 0.00000 -0.06114 -0.05982 1.50143 A20 1.61934 -0.00040 0.00000 -0.05337 -0.05232 1.56702 A21 1.90826 0.00066 0.00000 0.00823 0.00641 1.91467 A22 2.01509 -0.00026 0.00000 -0.01715 -0.02077 1.99432 A23 2.09313 0.00024 0.00000 0.00213 0.00039 2.09353 A24 2.08875 0.00010 0.00000 0.05773 0.05737 2.14612 A25 1.92261 0.00146 0.00000 0.01818 0.01638 1.93899 A26 1.58548 -0.00047 0.00000 -0.00829 -0.00777 1.57771 A27 1.56542 -0.00107 0.00000 0.01984 0.02078 1.58620 A28 2.09172 -0.00027 0.00000 -0.02039 -0.02024 2.07148 A29 2.10193 0.00010 0.00000 0.00135 0.00101 2.10293 A30 2.00882 0.00017 0.00000 0.00700 0.00685 2.01568 D1 2.91804 0.00008 0.00000 -0.06592 -0.06684 2.85120 D2 1.02320 -0.00054 0.00000 -0.04674 -0.04758 0.97562 D3 -0.63582 0.00059 0.00000 -0.08030 -0.08092 -0.71674 D4 -0.03203 0.00012 0.00000 -0.04374 -0.04378 -0.07581 D5 -1.92687 -0.00050 0.00000 -0.02457 -0.02453 -1.95140 D6 2.69729 0.00063 0.00000 -0.05813 -0.05786 2.63943 D7 -0.00167 0.00010 0.00000 0.12430 0.12323 0.12156 D8 -2.95208 0.00035 0.00000 0.19828 0.20033 -2.75175 D9 2.95038 0.00006 0.00000 0.10739 0.10593 3.05631 D10 -0.00004 0.00032 0.00000 0.18137 0.18303 0.18299 D11 -0.83458 -0.00049 0.00000 -0.06203 -0.06235 -0.89693 D12 -2.97060 -0.00035 0.00000 -0.04059 -0.04070 -3.01129 D13 1.30379 -0.00051 0.00000 -0.04786 -0.04776 1.25603 D14 -2.98184 -0.00038 0.00000 -0.03937 -0.03946 -3.02130 D15 1.16533 -0.00024 0.00000 -0.01793 -0.01781 1.14752 D16 -0.84346 -0.00040 0.00000 -0.02520 -0.02488 -0.86834 D17 1.29717 -0.00043 0.00000 -0.03609 -0.03623 1.26094 D18 -0.83885 -0.00028 0.00000 -0.01464 -0.01458 -0.85342 D19 -2.84764 -0.00044 0.00000 -0.02191 -0.02165 -2.86929 D20 -2.98503 0.00082 0.00000 -0.01980 -0.01981 -3.00483 D21 -0.04071 0.00094 0.00000 -0.08289 -0.08168 -0.12239 D22 -1.06537 0.00073 0.00000 -0.00843 -0.00798 -1.07335 D23 1.87895 0.00084 0.00000 -0.07152 -0.06986 1.80909 D24 0.57345 0.00052 0.00000 -0.05140 -0.05143 0.52202 D25 -2.76542 0.00064 0.00000 -0.11449 -0.11331 -2.87872 D26 3.09994 -0.00016 0.00000 -0.11110 -0.11103 2.98891 D27 -1.16809 -0.00046 0.00000 -0.13195 -0.13049 -1.29858 D28 0.97595 -0.00034 0.00000 -0.09024 -0.08918 0.88677 D29 -1.02093 -0.00002 0.00000 -0.10683 -0.10742 -1.12835 D30 0.99423 -0.00031 0.00000 -0.12769 -0.12688 0.86735 D31 3.13827 -0.00019 0.00000 -0.08597 -0.08558 3.05269 D32 0.98403 -0.00007 0.00000 -0.07723 -0.07802 0.90601 D33 2.99919 -0.00037 0.00000 -0.09809 -0.09748 2.90171 D34 -1.13995 -0.00025 0.00000 -0.05637 -0.05617 -1.19613 D35 -0.07709 -0.00057 0.00000 0.09182 0.09265 0.01557 D36 1.72441 -0.00032 0.00000 0.08321 0.08330 1.80772 D37 -1.85843 -0.00027 0.00000 0.05374 0.05433 -1.80410 D38 -1.83937 -0.00046 0.00000 0.16159 0.16247 -1.67690 D39 -0.03787 -0.00021 0.00000 0.15298 0.15312 0.11525 D40 2.66247 -0.00015 0.00000 0.12351 0.12415 2.78662 D41 1.75584 -0.00056 0.00000 0.05993 0.05997 1.81581 D42 -2.72585 -0.00031 0.00000 0.05132 0.05063 -2.67522 D43 -0.02550 -0.00026 0.00000 0.02185 0.02165 -0.00385 Item Value Threshold Converged? Maximum Force 0.008016 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.190379 0.001800 NO RMS Displacement 0.068326 0.001200 NO Predicted change in Energy=-7.557604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620525 -1.344961 0.106203 2 6 0 1.391625 -0.436717 -0.601931 3 6 0 -1.469659 -0.322249 -0.648909 4 6 0 -0.787052 -1.251024 0.144280 5 1 0 1.090752 -2.042623 0.820028 6 1 0 -1.354597 -1.716636 0.964929 7 1 0 -2.546384 -0.164830 -0.523595 8 1 0 2.468431 -0.381207 -0.380399 9 6 0 -0.584532 1.478607 0.204353 10 1 0 -1.083823 2.019420 -0.614082 11 1 0 -1.200715 1.351169 1.101925 12 6 0 0.793670 1.360997 0.214637 13 1 0 1.375984 1.907237 -0.542294 14 1 0 1.326685 1.133823 1.147835 15 1 0 1.111925 -0.061016 -1.596254 16 1 0 -1.040628 -0.019021 -1.616414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385985 0.000000 3 C 2.446427 2.863959 0.000000 4 C 1.411222 2.442655 1.399188 0.000000 5 H 1.103355 2.165970 3.416601 2.146953 0.000000 6 H 2.185557 3.411009 2.135890 1.101075 2.471234 7 H 3.437829 3.948161 1.095363 2.172815 4.308153 8 H 2.140177 1.100758 3.947674 3.410284 2.469681 9 C 3.071536 2.867709 2.180502 2.737793 3.947745 10 H 3.839618 3.487205 2.373498 3.370310 4.825519 11 H 3.402572 3.580487 2.436817 2.803500 4.104645 12 C 2.713659 2.063033 2.949862 3.053897 3.469782 13 H 3.401184 2.344764 3.616581 3.889052 4.187919 14 H 2.779933 2.352125 3.628771 3.341033 3.202020 15 H 2.188229 1.099119 2.762296 2.837550 3.125001 16 H 2.735864 2.668239 1.100945 2.163834 3.817589 6 7 8 9 10 6 H 0.000000 7 H 2.458487 0.000000 8 H 4.267180 5.021523 0.000000 9 C 3.373582 2.660763 3.622351 0.000000 10 H 4.065059 2.630251 4.293731 1.100730 0.000000 11 H 3.074715 2.598344 4.319844 1.096156 1.845238 12 C 3.827507 3.745543 2.488809 1.383249 2.155290 13 H 4.781239 4.436077 2.540989 2.141221 2.463410 14 H 3.917633 4.413711 2.436062 2.159117 3.114351 15 H 3.922303 3.813738 1.849577 2.913862 3.180281 16 H 3.105447 1.866230 3.737968 2.401272 2.271954 11 12 13 14 15 11 H 0.000000 12 C 2.182876 0.000000 13 H 3.106774 1.100187 0.000000 14 H 2.537144 1.098441 1.859337 0.000000 15 H 3.823969 2.324378 2.248239 3.000631 0.000000 16 H 3.048346 2.936297 3.271730 3.817629 2.153057 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 1.074818 -0.979726 -0.250008 2 6 0 0.011572 -1.451577 0.503530 3 6 0 0.734219 1.319696 0.512654 4 6 0 1.391848 0.394316 -0.305222 5 1 0 1.576331 -1.634506 -0.982906 6 1 0 1.968239 0.799635 -1.151304 7 1 0 0.891002 2.395333 0.377574 8 1 0 -0.362958 -2.466487 0.300174 9 6 0 -1.279203 0.993305 -0.258182 10 1 0 -1.618052 1.630650 0.572829 11 1 0 -1.015168 1.543171 -1.168946 12 6 0 -1.567046 -0.359652 -0.252625 13 1 0 -2.227410 -0.755874 0.533084 14 1 0 -1.542535 -0.938502 -1.185847 15 1 0 -0.225953 -1.071784 1.507224 16 1 0 0.359261 1.000190 1.497236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3261724 3.8426552 2.4272245 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.9164792300 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=883444. SCF Done: E(RAM1) = 0.115132002001 A.U. after 15 cycles Convg = 0.3774D-08 -V/T = 1.0054 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 -0.017113293 0.003505584 0.003449718 2 6 -0.000469231 -0.007535256 0.002124341 3 6 0.019485455 -0.016510573 0.011334183 4 6 -0.000828935 0.021949683 -0.014203730 5 1 0.001425182 0.002665359 -0.000388409 6 1 0.003550226 -0.006469467 -0.001855544 7 1 0.000537628 0.001654465 0.001125246 8 1 0.001366379 -0.002036519 -0.002436669 9 6 -0.000856957 -0.002874064 -0.006008816 10 1 0.001110907 0.002704620 0.000877204 11 1 0.002446711 -0.001594688 0.002024354 12 6 -0.006513563 0.003242455 0.002854362 13 1 0.001406399 0.001117800 -0.000151233 14 1 -0.000352241 0.001633048 0.002098834 15 1 -0.002571342 -0.001528772 -0.000727710 16 1 -0.002623325 0.000076325 -0.000116130 ------------------------------------------------------------------- Cartesian Forces: Max 0.021949683 RMS 0.006585853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023042770 RMS 0.003631409 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09241 -0.00710 0.00792 0.01144 0.01377 Eigenvalues --- 0.01458 0.01884 0.02483 0.02875 0.02939 Eigenvalues --- 0.03263 0.03469 0.03577 0.03934 0.04237 Eigenvalues --- 0.04424 0.04739 0.05082 0.05571 0.05721 Eigenvalues --- 0.06378 0.06764 0.06989 0.07268 0.08631 Eigenvalues --- 0.09572 0.15113 0.17974 0.30843 0.31181 Eigenvalues --- 0.31194 0.31322 0.32574 0.33951 0.35342 Eigenvalues --- 0.36627 0.38702 0.39607 0.42850 0.44272 Eigenvalues --- 0.44734 0.60702 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D25 1 0.63789 0.52314 0.17831 -0.16291 -0.16030 D42 D3 R2 R14 D6 1 -0.15816 0.13255 0.13133 -0.12909 0.12254 RFO step: Lambda0=4.258166732D-05 Lambda=-9.37902559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.07278089 RMS(Int)= 0.00383968 Iteration 2 RMS(Cart)= 0.00397273 RMS(Int)= 0.00127350 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00127350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61913 -0.00624 0.00000 0.00303 0.00387 2.62301 R2 2.66682 -0.01710 0.00000 -0.04928 -0.04858 2.61824 R3 2.08504 -0.00133 0.00000 0.00039 0.00039 2.08543 R4 2.08013 0.00074 0.00000 0.00013 0.00013 2.08026 R5 3.89857 0.00513 0.00000 0.01413 0.01523 3.91380 R6 2.07703 0.00079 0.00000 0.00432 0.00432 2.08135 R7 2.64408 -0.02304 0.00000 -0.08312 -0.08305 2.56103 R8 2.06994 -0.00016 0.00000 0.00448 0.00448 2.07442 R9 4.12055 -0.00211 0.00000 0.06450 0.06293 4.18348 R10 2.08048 -0.00090 0.00000 0.00043 0.00043 2.08092 R11 2.08073 -0.00048 0.00000 0.00572 0.00572 2.08645 R12 2.08008 0.00017 0.00000 -0.00119 -0.00119 2.07889 R13 2.07143 0.00047 0.00000 0.00216 0.00216 2.07359 R14 2.61396 -0.00589 0.00000 -0.01451 -0.01524 2.59872 R15 2.07905 0.00140 0.00000 0.00396 0.00396 2.08301 R16 2.07575 0.00127 0.00000 0.00404 0.00404 2.07979 A1 2.12361 0.00052 0.00000 0.00470 0.00450 2.12811 A2 2.10342 -0.00235 0.00000 -0.09559 -0.09674 2.00668 A3 2.03724 0.00219 0.00000 0.10081 0.10085 2.13809 A4 2.06516 0.00095 0.00000 0.01375 0.01395 2.07911 A5 1.77986 -0.00072 0.00000 -0.00650 -0.00850 1.77136 A6 2.14674 -0.00230 0.00000 -0.02884 -0.02878 2.11796 A7 1.73142 0.00109 0.00000 0.02391 0.02361 1.75503 A8 1.99739 0.00044 0.00000 0.01045 0.01029 2.00768 A9 1.55725 0.00189 0.00000 -0.00600 -0.00466 1.55259 A10 2.10610 -0.00111 0.00000 0.00098 0.00104 2.10714 A11 1.69951 0.00295 0.00000 0.01608 0.01579 1.71530 A12 2.08391 0.00173 0.00000 0.03928 0.03852 2.12243 A13 1.80859 -0.00292 0.00000 -0.06168 -0.06041 1.74818 A14 2.03087 -0.00062 0.00000 -0.02802 -0.02819 2.00268 A15 1.52901 0.00014 0.00000 0.01617 0.01418 1.54319 A16 2.11237 0.00195 0.00000 0.01169 0.01078 2.12316 A17 2.10143 -0.00574 0.00000 -0.14263 -0.14370 1.95773 A18 2.03952 0.00441 0.00000 0.14184 0.14274 2.18226 A19 1.50143 0.00249 0.00000 0.02718 0.02796 1.52940 A20 1.56702 0.00084 0.00000 -0.02226 -0.01995 1.54707 A21 1.91467 -0.00164 0.00000 0.00883 0.00471 1.91938 A22 1.99432 0.00145 0.00000 0.01726 0.01737 2.01169 A23 2.09353 -0.00002 0.00000 0.00237 0.00255 2.09608 A24 2.14612 -0.00179 0.00000 -0.02240 -0.02248 2.12365 A25 1.93899 -0.00424 0.00000 -0.02815 -0.02948 1.90951 A26 1.57771 0.00171 0.00000 -0.00889 -0.00753 1.57019 A27 1.58620 0.00307 0.00000 0.03572 0.03565 1.62185 A28 2.07148 0.00094 0.00000 0.01200 0.01180 2.08328 A29 2.10293 -0.00086 0.00000 -0.00352 -0.00307 2.09986 A30 2.01568 -0.00021 0.00000 -0.00801 -0.00808 2.00760 D1 2.85120 0.00377 0.00000 0.04374 0.04231 2.89351 D2 0.97562 0.00254 0.00000 0.01373 0.01368 0.98930 D3 -0.71674 0.00139 0.00000 0.03397 0.03297 -0.68377 D4 -0.07581 0.00144 0.00000 -0.02378 -0.02203 -0.09784 D5 -1.95140 0.00022 0.00000 -0.05379 -0.05065 -2.00205 D6 2.63943 -0.00093 0.00000 -0.03355 -0.03136 2.60806 D7 0.12156 -0.00112 0.00000 0.03105 0.02934 0.15090 D8 -2.75175 -0.00449 0.00000 -0.03825 -0.03533 -2.78708 D9 3.05631 0.00060 0.00000 0.07358 0.07460 3.13090 D10 0.18299 -0.00277 0.00000 0.00429 0.00993 0.19293 D11 -0.89693 0.00145 0.00000 -0.08835 -0.08830 -0.98523 D12 -3.01129 0.00066 0.00000 -0.09070 -0.09120 -3.10249 D13 1.25603 0.00079 0.00000 -0.08304 -0.08350 1.17253 D14 -3.02130 0.00028 0.00000 -0.10935 -0.10885 -3.13015 D15 1.14752 -0.00050 0.00000 -0.11170 -0.11174 1.03578 D16 -0.86834 -0.00037 0.00000 -0.10405 -0.10405 -0.97239 D17 1.26094 -0.00055 0.00000 -0.12034 -0.11996 1.14098 D18 -0.85342 -0.00134 0.00000 -0.12269 -0.12285 -0.97627 D19 -2.86929 -0.00121 0.00000 -0.11503 -0.11516 -2.98445 D20 -3.00483 -0.00012 0.00000 0.07230 0.07145 -2.93338 D21 -0.12239 0.00164 0.00000 0.09789 0.09986 -0.02253 D22 -1.07335 -0.00207 0.00000 0.00852 0.00912 -1.06423 D23 1.80909 -0.00031 0.00000 0.03412 0.03753 1.84662 D24 0.52202 0.00001 0.00000 0.04197 0.04137 0.56339 D25 -2.87872 0.00177 0.00000 0.06757 0.06977 -2.80895 D26 2.98891 0.00093 0.00000 -0.08923 -0.08954 2.89937 D27 -1.29858 0.00223 0.00000 -0.07115 -0.07192 -1.37050 D28 0.88677 0.00024 0.00000 -0.10309 -0.10381 0.78295 D29 -1.12835 -0.00009 0.00000 -0.10181 -0.10147 -1.22982 D30 0.86735 0.00122 0.00000 -0.08373 -0.08386 0.78349 D31 3.05269 -0.00078 0.00000 -0.11567 -0.11575 2.93695 D32 0.90601 -0.00091 0.00000 -0.13127 -0.13108 0.77493 D33 2.90171 0.00039 0.00000 -0.11319 -0.11346 2.78825 D34 -1.19613 -0.00160 0.00000 -0.14513 -0.14535 -1.34148 D35 0.01557 0.00105 0.00000 0.12527 0.12373 0.13929 D36 1.80772 0.00094 0.00000 0.10213 0.10114 1.90886 D37 -1.80410 0.00058 0.00000 0.10122 0.10061 -1.70349 D38 -1.67690 -0.00097 0.00000 0.08524 0.08497 -1.59193 D39 0.11525 -0.00109 0.00000 0.06210 0.06239 0.17764 D40 2.78662 -0.00144 0.00000 0.06119 0.06185 2.84847 D41 1.81581 -0.00002 0.00000 0.09132 0.09010 1.90592 D42 -2.67522 -0.00013 0.00000 0.06818 0.06752 -2.60770 D43 -0.00385 -0.00049 0.00000 0.06727 0.06698 0.06313 Item Value Threshold Converged? Maximum Force 0.023043 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.233923 0.001800 NO RMS Displacement 0.072763 0.001200 NO Predicted change in Energy=-5.903175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581913 -1.336716 0.103013 2 6 0 1.362858 -0.429660 -0.599849 3 6 0 -1.472240 -0.354049 -0.632920 4 6 0 -0.799283 -1.236016 0.145499 5 1 0 1.144810 -2.042707 0.737500 6 1 0 -1.230810 -1.783616 1.001630 7 1 0 -2.535196 -0.145810 -0.454636 8 1 0 2.448246 -0.403371 -0.418026 9 6 0 -0.572319 1.511736 0.148050 10 1 0 -0.999258 2.028707 -0.724124 11 1 0 -1.235784 1.436380 1.018795 12 6 0 0.790015 1.363747 0.263262 13 1 0 1.453253 1.907912 -0.428853 14 1 0 1.240640 1.105553 1.233596 15 1 0 1.044644 -0.037150 -1.578505 16 1 0 -1.109281 -0.073970 -1.634119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388035 0.000000 3 C 2.393068 2.836299 0.000000 4 C 1.385513 2.424996 1.355240 0.000000 5 H 1.103563 2.106648 3.402730 2.186484 0.000000 6 H 2.072003 3.335423 2.184881 1.104102 2.404260 7 H 3.383134 3.911072 1.097736 2.135909 4.308347 8 H 2.150770 1.100826 3.926681 3.399603 2.391988 9 C 3.073752 2.841352 2.213803 2.757111 3.991246 10 H 3.809242 3.411539 2.430957 3.384472 4.828021 11 H 3.439875 3.585395 2.447389 2.845151 4.224974 12 C 2.713206 2.071091 2.978550 3.049345 3.457558 13 H 3.401430 2.345561 3.703595 3.909998 4.130728 14 H 2.770707 2.394439 3.601949 3.290620 3.188547 15 H 2.174970 1.101405 2.707261 2.794555 3.065318 16 H 2.733550 2.703276 1.101173 2.147904 3.818565 6 7 8 9 10 6 H 0.000000 7 H 2.550400 0.000000 8 H 4.178032 4.990228 0.000000 9 C 3.467211 2.638859 3.621033 0.000000 10 H 4.191139 2.675865 4.230127 1.100102 0.000000 11 H 3.220045 2.522459 4.361332 1.097298 1.855954 12 C 3.812455 3.721716 2.517258 1.375182 2.149093 13 H 4.783080 4.486219 2.516378 2.143061 2.473173 14 H 3.809090 4.321223 2.542246 2.151792 3.114807 15 H 3.858100 3.753684 1.857667 2.827474 3.029070 16 H 3.144015 1.851911 3.774041 2.445183 2.293784 11 12 13 14 15 11 H 0.000000 12 C 2.163323 0.000000 13 H 3.090137 1.102281 0.000000 14 H 2.507640 1.100579 1.858150 0.000000 15 H 3.757341 2.327972 2.296068 3.041726 0.000000 16 H 3.055342 3.045392 3.456458 3.890655 2.154958 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 1.091003 -0.937392 -0.240581 2 6 0 0.036550 -1.424123 0.519591 3 6 0 0.750900 1.320398 0.476002 4 6 0 1.375020 0.416498 -0.317795 5 1 0 1.583362 -1.684376 -0.886684 6 1 0 1.980613 0.665119 -1.206889 7 1 0 0.837279 2.396370 0.276384 8 1 0 -0.297752 -2.462169 0.369523 9 6 0 -1.325137 0.962319 -0.204273 10 1 0 -1.662777 1.529955 0.675507 11 1 0 -1.109205 1.564752 -1.095626 12 6 0 -1.565822 -0.389108 -0.286987 13 1 0 -2.239877 -0.863838 0.444658 14 1 0 -1.487635 -0.909117 -1.253813 15 1 0 -0.206844 -0.993819 1.503812 16 1 0 0.427752 1.065573 1.497384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228051 3.8031901 2.4339253 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1661837809 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=883444. SCF Done: E(RAM1) = 0.116033321722 A.U. after 14 cycles Convg = 0.4649D-08 -V/T = 1.0054 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 0.036507287 0.005589251 -0.008659548 2 6 -0.002457143 -0.009484874 -0.003412149 3 6 -0.016235588 0.011388414 -0.009434204 4 6 0.002633166 -0.015786595 0.017561196 5 1 -0.006988762 -0.000298243 0.005250642 6 1 -0.010828210 0.001042549 -0.003521112 7 1 -0.000993162 0.000441894 -0.000268146 8 1 -0.000224174 -0.000820695 -0.001705868 9 6 -0.001265198 0.001213334 -0.002339258 10 1 0.000029373 0.000998363 0.000992591 11 1 0.000246938 -0.002747780 -0.000004651 12 6 -0.001096963 0.006783758 0.003713500 13 1 0.000634611 -0.001177709 -0.000370900 14 1 -0.000336651 0.000675520 0.000283622 15 1 -0.000374917 0.000550356 0.000410889 16 1 0.000749393 0.001632458 0.001503395 ------------------------------------------------------------------- Cartesian Forces: Max 0.036507287 RMS 0.007764026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022374765 RMS 0.004106462 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09225 -0.01066 0.01016 0.01089 0.01370 Eigenvalues --- 0.01548 0.01859 0.02610 0.02967 0.03060 Eigenvalues --- 0.03309 0.03473 0.03853 0.04061 0.04293 Eigenvalues --- 0.04538 0.04747 0.05091 0.05660 0.05803 Eigenvalues --- 0.06522 0.06779 0.07241 0.08115 0.08966 Eigenvalues --- 0.10232 0.15074 0.17926 0.30948 0.31192 Eigenvalues --- 0.31253 0.31383 0.32576 0.33969 0.35503 Eigenvalues --- 0.37220 0.38705 0.39607 0.42989 0.44320 Eigenvalues --- 0.44813 0.62559 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D25 1 0.63587 0.53294 0.18832 -0.16085 -0.15167 D42 D3 R14 R2 D6 1 -0.14859 0.13398 -0.12975 0.12664 0.11747 RFO step: Lambda0=4.001803432D-04 Lambda=-1.41970700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.05287385 RMS(Int)= 0.00219446 Iteration 2 RMS(Cart)= 0.00265141 RMS(Int)= 0.00081524 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00081522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62301 -0.00399 0.00000 -0.01681 -0.01672 2.60629 R2 2.61824 0.02237 0.00000 0.04473 0.04480 2.66304 R3 2.08543 -0.00036 0.00000 -0.00348 -0.00348 2.08196 R4 2.08026 -0.00052 0.00000 -0.00141 -0.00141 2.07885 R5 3.91380 0.00883 0.00000 0.08203 0.08112 3.99492 R6 2.08135 -0.00006 0.00000 0.00177 0.00177 2.08312 R7 2.56103 0.01925 0.00000 0.04307 0.04296 2.60400 R8 2.07442 0.00100 0.00000 0.00410 0.00410 2.07852 R9 4.18348 -0.00088 0.00000 -0.13629 -0.13546 4.04802 R10 2.08092 -0.00070 0.00000 -0.00083 -0.00083 2.08008 R11 2.08645 0.00098 0.00000 -0.00048 -0.00048 2.08597 R12 2.07889 -0.00033 0.00000 -0.00109 -0.00109 2.07781 R13 2.07359 0.00004 0.00000 0.00199 0.00199 2.07559 R14 2.59872 0.00340 0.00000 0.01390 0.01395 2.61267 R15 2.08301 0.00003 0.00000 -0.00113 -0.00113 2.08188 R16 2.07979 -0.00005 0.00000 -0.00187 -0.00187 2.07793 A1 2.12811 -0.00087 0.00000 -0.01814 -0.01809 2.11002 A2 2.00668 0.00875 0.00000 0.13637 0.13653 2.14321 A3 2.13809 -0.00797 0.00000 -0.11460 -0.11515 2.02294 A4 2.07911 -0.00084 0.00000 0.01512 0.01483 2.09394 A5 1.77136 -0.00173 0.00000 -0.05974 -0.05997 1.71139 A6 2.11796 0.00125 0.00000 0.00332 0.00341 2.12138 A7 1.75503 0.00176 0.00000 0.01637 0.01795 1.77299 A8 2.00768 -0.00033 0.00000 -0.00604 -0.00631 2.00137 A9 1.55259 0.00000 0.00000 0.01585 0.01473 1.56732 A10 2.10714 0.00054 0.00000 -0.01450 -0.01451 2.09263 A11 1.71530 -0.00287 0.00000 0.03503 0.03355 1.74884 A12 2.12243 0.00030 0.00000 0.00562 0.00556 2.12799 A13 1.74818 0.00240 0.00000 -0.00614 -0.00569 1.74249 A14 2.00268 -0.00013 0.00000 -0.00014 -0.00033 2.00236 A15 1.54319 -0.00153 0.00000 -0.00293 -0.00220 1.54099 A16 2.12316 -0.00059 0.00000 -0.00295 -0.00295 2.12021 A17 1.95773 0.01164 0.00000 0.08982 0.08993 2.04766 A18 2.18226 -0.01114 0.00000 -0.08009 -0.08077 2.10149 A19 1.52940 -0.00154 0.00000 0.05890 0.05950 1.58890 A20 1.54707 -0.00103 0.00000 0.01422 0.01455 1.56162 A21 1.91938 0.00259 0.00000 -0.01412 -0.01510 1.90428 A22 2.01169 0.00027 0.00000 0.01343 0.01219 2.02387 A23 2.09608 0.00013 0.00000 -0.01464 -0.01502 2.08106 A24 2.12365 -0.00045 0.00000 -0.01685 -0.01694 2.10670 A25 1.90951 0.00316 0.00000 0.01048 0.00760 1.91711 A26 1.57019 -0.00058 0.00000 -0.03116 -0.02996 1.54022 A27 1.62185 -0.00229 0.00000 0.00486 0.00607 1.62792 A28 2.08328 -0.00082 0.00000 0.01173 0.01167 2.09495 A29 2.09986 0.00052 0.00000 -0.00058 -0.00015 2.09972 A30 2.00760 0.00007 0.00000 -0.00514 -0.00533 2.00226 D1 2.89351 -0.00018 0.00000 0.01299 0.01275 2.90626 D2 0.98930 -0.00083 0.00000 0.02635 0.02490 1.01421 D3 -0.68377 -0.00006 0.00000 0.04426 0.04431 -0.63946 D4 -0.09784 0.00112 0.00000 -0.00398 -0.00526 -0.10310 D5 -2.00205 0.00048 0.00000 0.00938 0.00689 -1.99516 D6 2.60806 0.00124 0.00000 0.02728 0.02630 2.63437 D7 0.15090 -0.00286 0.00000 -0.05408 -0.05342 0.09747 D8 -2.78708 -0.00113 0.00000 -0.07898 -0.07974 -2.86683 D9 3.13090 -0.00277 0.00000 -0.01355 -0.01536 3.11554 D10 0.19293 -0.00104 0.00000 -0.03845 -0.04168 0.15124 D11 -0.98523 -0.00196 0.00000 -0.10710 -0.10739 -1.09262 D12 -3.10249 -0.00151 0.00000 -0.10919 -0.10928 3.07141 D13 1.17253 -0.00150 0.00000 -0.10241 -0.10242 1.07011 D14 -3.13015 -0.00107 0.00000 -0.10824 -0.10857 3.04447 D15 1.03578 -0.00063 0.00000 -0.11034 -0.11046 0.92532 D16 -0.97239 -0.00061 0.00000 -0.10356 -0.10360 -1.07599 D17 1.14098 -0.00086 0.00000 -0.10633 -0.10667 1.03431 D18 -0.97627 -0.00041 0.00000 -0.10843 -0.10857 -1.08484 D19 -2.98445 -0.00039 0.00000 -0.10165 -0.10170 -3.08615 D20 -2.93338 0.00057 0.00000 -0.00796 -0.00671 -2.94009 D21 -0.02253 0.00155 0.00000 0.04216 0.04133 0.01881 D22 -1.06423 0.00174 0.00000 0.00310 0.00353 -1.06070 D23 1.84662 0.00272 0.00000 0.05322 0.05158 1.89820 D24 0.56339 -0.00182 0.00000 0.02253 0.02323 0.58662 D25 -2.80895 -0.00084 0.00000 0.07265 0.07128 -2.73767 D26 2.89937 -0.00018 0.00000 -0.06472 -0.06473 2.83464 D27 -1.37050 0.00022 0.00000 -0.05478 -0.05425 -1.42476 D28 0.78295 -0.00015 0.00000 -0.07007 -0.06976 0.71320 D29 -1.22982 0.00020 0.00000 -0.07096 -0.07125 -1.30107 D30 0.78349 0.00061 0.00000 -0.06101 -0.06077 0.72272 D31 2.93695 0.00023 0.00000 -0.07630 -0.07628 2.86067 D32 0.77493 -0.00008 0.00000 -0.07197 -0.07226 0.70268 D33 2.78825 0.00032 0.00000 -0.06202 -0.06178 2.72646 D34 -1.34148 -0.00005 0.00000 -0.07731 -0.07729 -1.41877 D35 0.13929 -0.00189 0.00000 0.09111 0.09115 0.23044 D36 1.90886 -0.00095 0.00000 0.06476 0.06430 1.97316 D37 -1.70349 -0.00148 0.00000 0.07783 0.07808 -1.62541 D38 -1.59193 -0.00171 0.00000 0.03368 0.03402 -1.55791 D39 0.17764 -0.00077 0.00000 0.00733 0.00716 0.18480 D40 2.84847 -0.00129 0.00000 0.02041 0.02095 2.86942 D41 1.90592 -0.00161 0.00000 0.09103 0.09100 1.99692 D42 -2.60770 -0.00067 0.00000 0.06467 0.06415 -2.54355 D43 0.06313 -0.00119 0.00000 0.07775 0.07793 0.14107 Item Value Threshold Converged? Maximum Force 0.022375 0.000450 NO RMS Force 0.004106 0.000300 NO Maximum Displacement 0.193862 0.001800 NO RMS Displacement 0.052603 0.001200 NO Predicted change in Energy=-7.309932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654864 -1.327993 0.108942 2 6 0 1.391080 -0.441266 -0.648594 3 6 0 -1.445503 -0.327844 -0.598799 4 6 0 -0.749534 -1.231601 0.174290 5 1 0 1.118826 -2.063660 0.785204 6 1 0 -1.257864 -1.780744 0.985784 7 1 0 -2.509806 -0.138138 -0.396150 8 1 0 2.482131 -0.382955 -0.520613 9 6 0 -0.604161 1.508534 0.114326 10 1 0 -0.972187 2.044664 -0.772286 11 1 0 -1.286876 1.475683 0.974094 12 6 0 0.757737 1.345182 0.287651 13 1 0 1.465008 1.893018 -0.355269 14 1 0 1.160883 1.049183 1.266915 15 1 0 1.020230 -0.061819 -1.614845 16 1 0 -1.112624 -0.049277 -1.610335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379188 0.000000 3 C 2.431612 2.839286 0.000000 4 C 1.409218 2.425695 1.377976 0.000000 5 H 1.101724 2.182214 3.391800 2.134550 0.000000 6 H 2.152293 3.388554 2.158016 1.103848 2.401860 7 H 3.418481 3.920781 1.099907 2.149331 4.274366 8 H 2.151358 1.100078 3.928799 3.412733 2.527553 9 C 3.103394 2.892188 2.142122 2.744644 4.022353 10 H 3.846904 3.432227 2.425473 3.417528 4.865844 11 H 3.518443 3.671411 2.398304 2.873641 4.283694 12 C 2.681117 2.114019 2.905009 2.987395 3.463834 13 H 3.353616 2.353803 3.669143 3.866248 4.132290 14 H 2.692197 2.437951 3.488601 3.169464 3.150176 15 H 2.169823 1.102339 2.680104 2.775150 3.126871 16 H 2.777596 2.710560 1.100733 2.171315 3.843919 6 7 8 9 10 6 H 0.000000 7 H 2.485006 0.000000 8 H 4.267389 4.999486 0.000000 9 C 3.464984 2.569746 3.675062 0.000000 10 H 4.219735 2.696363 4.229538 1.099527 0.000000 11 H 3.256578 2.444902 4.460280 1.098353 1.863494 12 C 3.784369 3.653034 2.571631 1.382567 2.146014 13 H 4.765394 4.463901 2.498386 2.156341 2.477260 14 H 3.733345 4.201128 2.644234 2.157509 3.114372 15 H 3.861047 3.735264 1.854084 2.845116 3.019421 16 H 3.123925 1.853175 3.771087 2.379026 2.259787 11 12 13 14 15 11 H 0.000000 12 C 2.160712 0.000000 13 H 3.084516 1.101682 0.000000 14 H 2.501833 1.099591 1.853653 0.000000 15 H 3.793317 2.380766 2.367646 3.091707 0.000000 16 H 3.005851 3.007510 3.462930 3.828056 2.132895 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 1.350841 -0.544927 -0.247538 2 6 0 0.551622 -1.344161 0.542800 3 6 0 0.205220 1.473187 0.478758 4 6 0 1.137970 0.846305 -0.318622 5 1 0 2.100241 -0.953416 -0.944195 6 1 0 1.617824 1.390429 -1.150577 7 1 0 -0.077146 2.516639 0.275602 8 1 0 0.578669 -2.437435 0.423661 9 6 0 -1.577850 0.478664 -0.169525 10 1 0 -2.113998 0.809678 0.731550 11 1 0 -1.628080 1.154082 -1.034202 12 6 0 -1.309289 -0.866886 -0.339410 13 1 0 -1.776905 -1.610679 0.325277 14 1 0 -1.012405 -1.253297 -1.325131 15 1 0 0.173839 -0.996854 1.518407 16 1 0 -0.013122 1.127759 1.500824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3649854 3.8449888 2.4500953 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0920570502 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=883444. SCF Done: E(RAM1) = 0.113537407757 A.U. after 15 cycles Convg = 0.5724D-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 -0.013418931 -0.002817657 -0.000950484 2 6 0.001892817 -0.004067919 0.000610928 3 6 -0.002147852 -0.000471386 0.002181958 4 6 0.007369053 -0.000288516 -0.002421829 5 1 0.004576652 0.004639923 0.000926377 6 1 -0.000481853 0.000397277 -0.002186953 7 1 0.000156572 -0.000702126 -0.000859622 8 1 -0.000387685 -0.000981782 -0.000691457 9 6 0.005987390 -0.000592108 0.000214753 10 1 -0.001077359 0.001448864 0.000966829 11 1 -0.000251460 -0.001874062 -0.000376438 12 6 -0.001431204 0.005746215 0.000263268 13 1 -0.000464085 -0.001246245 -0.000860501 14 1 -0.000598819 0.000376218 0.000301893 15 1 -0.000568418 0.000899764 0.002038070 16 1 0.000845182 -0.000466460 0.000843208 ------------------------------------------------------------------- Cartesian Forces: Max 0.013418931 RMS 0.002957828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007211164 RMS 0.001433732 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09237 -0.00153 0.00933 0.01082 0.01414 Eigenvalues --- 0.01614 0.01867 0.02614 0.02960 0.03078 Eigenvalues --- 0.03340 0.03485 0.03912 0.04283 0.04387 Eigenvalues --- 0.04748 0.04914 0.05138 0.05696 0.06131 Eigenvalues --- 0.06694 0.06803 0.07267 0.08469 0.09024 Eigenvalues --- 0.10898 0.15135 0.17948 0.30965 0.31192 Eigenvalues --- 0.31265 0.31390 0.32574 0.33976 0.35604 Eigenvalues --- 0.37336 0.38708 0.39608 0.43009 0.44330 Eigenvalues --- 0.44831 0.63997 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D25 1 0.63212 0.53523 0.18676 -0.16183 -0.15465 D42 D3 R14 R2 A19 1 -0.14947 0.13379 -0.12968 0.12864 -0.11965 RFO step: Lambda0=3.564527191D-05 Lambda=-2.61087408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08482132 RMS(Int)= 0.00524303 Iteration 2 RMS(Cart)= 0.00582871 RMS(Int)= 0.00142545 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00142541 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60629 -0.00137 0.00000 0.00626 0.00687 2.61316 R2 2.66304 -0.00721 0.00000 -0.01357 -0.01288 2.65016 R3 2.08196 -0.00060 0.00000 0.00116 0.00116 2.08311 R4 2.07885 -0.00052 0.00000 -0.00615 -0.00615 2.07269 R5 3.99492 0.00200 0.00000 0.04656 0.04519 4.04011 R6 2.08312 -0.00129 0.00000 -0.00356 -0.00356 2.07956 R7 2.60400 -0.00165 0.00000 0.01323 0.01330 2.61730 R8 2.07852 -0.00043 0.00000 0.00026 0.00026 2.07878 R9 4.04802 0.00178 0.00000 -0.05935 -0.05862 3.98941 R10 2.08008 -0.00064 0.00000 0.00038 0.00038 2.08046 R11 2.08597 -0.00158 0.00000 -0.00109 -0.00109 2.08488 R12 2.07781 0.00029 0.00000 -0.00001 -0.00001 2.07779 R13 2.07559 -0.00008 0.00000 0.00183 0.00183 2.07741 R14 2.61267 -0.00358 0.00000 -0.00708 -0.00748 2.60520 R15 2.08188 -0.00042 0.00000 -0.00730 -0.00730 2.07458 R16 2.07793 -0.00005 0.00000 -0.00163 -0.00163 2.07630 A1 2.11002 0.00059 0.00000 -0.01485 -0.01760 2.09242 A2 2.14321 -0.00583 0.00000 -0.14106 -0.13947 2.00374 A3 2.02294 0.00516 0.00000 0.15104 0.15127 2.17421 A4 2.09394 0.00007 0.00000 0.02282 0.02360 2.11754 A5 1.71139 0.00105 0.00000 -0.03567 -0.03838 1.67301 A6 2.12138 -0.00037 0.00000 -0.00716 -0.00897 2.11240 A7 1.77299 -0.00039 0.00000 0.01703 0.01935 1.79234 A8 2.00137 0.00029 0.00000 0.00334 0.00317 2.00454 A9 1.56732 -0.00075 0.00000 -0.03128 -0.03172 1.53560 A10 2.09263 0.00005 0.00000 0.00216 0.00247 2.09510 A11 1.74884 0.00037 0.00000 0.02842 0.02592 1.77476 A12 2.12799 -0.00053 0.00000 -0.01939 -0.02041 2.10759 A13 1.74249 0.00076 0.00000 0.02717 0.02742 1.76992 A14 2.00236 0.00028 0.00000 -0.00024 -0.00060 2.00176 A15 1.54099 -0.00062 0.00000 -0.01054 -0.00897 1.53202 A16 2.12021 0.00009 0.00000 0.00122 -0.00191 2.11829 A17 2.04766 0.00126 0.00000 0.03401 0.03567 2.08333 A18 2.10149 -0.00136 0.00000 -0.03594 -0.03460 2.06690 A19 1.58890 -0.00021 0.00000 0.03245 0.03231 1.62120 A20 1.56162 -0.00084 0.00000 -0.03647 -0.03416 1.52746 A21 1.90428 0.00079 0.00000 0.04069 0.03660 1.94088 A22 2.02387 -0.00038 0.00000 -0.03090 -0.03081 1.99306 A23 2.08106 0.00042 0.00000 0.01143 0.01114 2.09220 A24 2.10670 0.00000 0.00000 0.00213 0.00174 2.10845 A25 1.91711 -0.00206 0.00000 -0.07180 -0.07623 1.84089 A26 1.54022 0.00084 0.00000 -0.01321 -0.00975 1.53048 A27 1.62792 0.00068 0.00000 0.02509 0.02569 1.65361 A28 2.09495 0.00047 0.00000 0.02948 0.02861 2.12356 A29 2.09972 -0.00041 0.00000 -0.01048 -0.01106 2.08866 A30 2.00226 0.00027 0.00000 0.00971 0.00910 2.01136 D1 2.90626 0.00111 0.00000 0.08785 0.08842 2.99468 D2 1.01421 0.00087 0.00000 0.08293 0.08288 1.09709 D3 -0.63946 0.00117 0.00000 0.14391 0.14532 -0.49414 D4 -0.10310 0.00143 0.00000 0.12219 0.11974 0.01664 D5 -1.99516 0.00119 0.00000 0.11727 0.11420 -1.88095 D6 2.63437 0.00149 0.00000 0.17824 0.17664 2.81101 D7 0.09747 -0.00050 0.00000 -0.08066 -0.07975 0.01772 D8 -2.86683 -0.00035 0.00000 -0.07253 -0.07099 -2.93782 D9 3.11554 -0.00158 0.00000 -0.13310 -0.13670 2.97884 D10 0.15124 -0.00142 0.00000 -0.12497 -0.12795 0.02329 D11 -1.09262 0.00086 0.00000 -0.13966 -0.13826 -1.23088 D12 3.07141 0.00039 0.00000 -0.15287 -0.15331 2.91811 D13 1.07011 0.00008 0.00000 -0.16176 -0.16167 0.90844 D14 3.04447 0.00055 0.00000 -0.15709 -0.15593 2.88854 D15 0.92532 0.00008 0.00000 -0.17031 -0.17098 0.75434 D16 -1.07599 -0.00023 0.00000 -0.17920 -0.17934 -1.25533 D17 1.03431 0.00045 0.00000 -0.15506 -0.15347 0.88084 D18 -1.08484 -0.00002 0.00000 -0.16827 -0.16852 -1.25336 D19 -3.08615 -0.00033 0.00000 -0.17716 -0.17688 3.02016 D20 -2.94009 -0.00058 0.00000 0.02106 0.02134 -2.91875 D21 0.01881 -0.00048 0.00000 0.01982 0.01969 0.03849 D22 -1.06070 0.00061 0.00000 0.07359 0.07347 -0.98723 D23 1.89820 0.00071 0.00000 0.07235 0.07181 1.97001 D24 0.58662 -0.00002 0.00000 0.07466 0.07405 0.66067 D25 -2.73767 0.00009 0.00000 0.07342 0.07240 -2.66528 D26 2.83464 0.00018 0.00000 -0.09420 -0.09486 2.73979 D27 -1.42476 -0.00021 0.00000 -0.12572 -0.12699 -1.55174 D28 0.71320 -0.00038 0.00000 -0.12966 -0.13200 0.58120 D29 -1.30107 0.00060 0.00000 -0.07379 -0.07321 -1.37429 D30 0.72272 0.00021 0.00000 -0.10531 -0.10534 0.61737 D31 2.86067 0.00004 0.00000 -0.10924 -0.11036 2.75031 D32 0.70268 0.00081 0.00000 -0.07461 -0.07420 0.62848 D33 2.72646 0.00042 0.00000 -0.10613 -0.10633 2.62013 D34 -1.41877 0.00025 0.00000 -0.11007 -0.11134 -1.53011 D35 0.23044 -0.00066 0.00000 0.13837 0.13776 0.36821 D36 1.97316 -0.00073 0.00000 0.08904 0.08780 2.06096 D37 -1.62541 0.00018 0.00000 0.16329 0.16341 -1.46200 D38 -1.55791 -0.00112 0.00000 0.06616 0.06612 -1.49179 D39 0.18480 -0.00118 0.00000 0.01683 0.01616 0.20096 D40 2.86942 -0.00028 0.00000 0.09108 0.09177 2.96119 D41 1.99692 -0.00117 0.00000 0.12104 0.12024 2.11716 D42 -2.54355 -0.00124 0.00000 0.07171 0.07027 -2.47328 D43 0.14107 -0.00034 0.00000 0.14595 0.14588 0.28695 Item Value Threshold Converged? Maximum Force 0.007211 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.300553 0.001800 NO RMS Displacement 0.085831 0.001200 NO Predicted change in Energy=-1.950235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653720 -1.321086 0.123618 2 6 0 1.355945 -0.446224 -0.684900 3 6 0 -1.451214 -0.319962 -0.565003 4 6 0 -0.745233 -1.245093 0.185991 5 1 0 1.277872 -1.929007 0.798904 6 1 0 -1.283190 -1.806376 0.968789 7 1 0 -2.513783 -0.132477 -0.350780 8 1 0 2.450862 -0.391690 -0.650218 9 6 0 -0.572931 1.495960 0.057739 10 1 0 -0.871966 2.020183 -0.861345 11 1 0 -1.323998 1.528789 0.859815 12 6 0 0.764185 1.329063 0.348996 13 1 0 1.546265 1.861024 -0.208301 14 1 0 1.063118 0.960944 1.340124 15 1 0 0.900319 -0.022779 -1.592697 16 1 0 -1.137765 -0.070300 -1.590418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382825 0.000000 3 C 2.430472 2.812554 0.000000 4 C 1.402404 2.410725 1.385016 0.000000 5 H 1.102336 2.099146 3.449229 2.221791 0.000000 6 H 2.168281 3.398490 2.142470 1.103272 2.569618 7 H 3.416273 3.896777 1.100043 2.157269 4.350396 8 H 2.166176 1.096822 3.903665 3.412120 2.416444 9 C 3.073233 2.836222 2.111103 2.749456 3.962978 10 H 3.802887 3.328346 2.428914 3.431472 4.793154 11 H 3.546145 3.670002 2.337556 2.912633 4.327793 12 C 2.662009 2.137935 2.909067 2.988511 3.328861 13 H 3.321541 2.363633 3.724085 3.879999 3.930754 14 H 2.618235 2.483262 3.404716 3.077134 2.948025 15 H 2.166137 1.100454 2.583443 2.713968 3.081559 16 H 2.777014 2.679529 1.100934 2.165606 3.872848 6 7 8 9 10 6 H 0.000000 7 H 2.461212 0.000000 8 H 4.308789 4.980417 0.000000 9 C 3.498557 2.566242 3.634247 0.000000 10 H 4.261578 2.755028 4.111313 1.099522 0.000000 11 H 3.337194 2.375065 4.496443 1.099319 1.846128 12 C 3.795638 3.656619 2.608506 1.378610 2.149317 13 H 4.779244 4.525299 2.467450 2.166804 2.509908 14 H 3.647068 4.104747 2.777933 2.146488 3.116569 15 H 3.809218 3.634622 1.851634 2.683463 2.801707 16 H 3.095908 1.853103 3.723642 2.342782 2.229868 11 12 13 14 15 11 H 0.000000 12 C 2.159012 0.000000 13 H 3.080529 1.097821 0.000000 14 H 2.500293 1.098729 1.855046 0.000000 15 H 3.656468 2.369849 2.425389 3.097685 0.000000 16 H 2.931792 3.055644 3.583891 3.807286 2.038639 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 1.303694 -0.630229 -0.249987 2 6 0 0.465538 -1.336836 0.592869 3 6 0 0.284066 1.465643 0.439125 4 6 0 1.200119 0.766119 -0.328849 5 1 0 1.903385 -1.252625 -0.934194 6 1 0 1.728650 1.303191 -1.134713 7 1 0 0.070913 2.521567 0.216224 8 1 0 0.430259 -2.432936 0.574438 9 6 0 -1.532468 0.546108 -0.118923 10 1 0 -2.035503 0.848375 0.810883 11 1 0 -1.602192 1.285228 -0.929689 12 6 0 -1.349345 -0.791696 -0.396973 13 1 0 -1.850542 -1.575434 0.185923 14 1 0 -1.004395 -1.097685 -1.394263 15 1 0 0.060007 -0.876353 1.506377 16 1 0 0.069798 1.162028 1.475446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890723 3.8711160 2.4844569 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.4115094378 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=883444. SCF Done: E(RAM1) = 0.115693000021 A.U. after 14 cycles Convg = 0.5438D-08 -V/T = 1.0054 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 0.003588269 0.004574203 -0.006731710 2 6 -0.003021800 0.002545324 -0.000511750 3 6 0.002671027 -0.005306514 -0.000962312 4 6 0.001821941 -0.000451407 0.004344179 5 1 -0.010017525 -0.004092514 0.003494429 6 1 0.002632485 -0.000330140 0.000038265 7 1 0.000664060 -0.000949610 -0.000274453 8 1 0.000408313 -0.000787767 0.000995278 9 6 -0.002766431 0.005546106 0.002296146 10 1 0.000603706 0.001909420 -0.000450207 11 1 0.000255148 -0.002018677 0.001645615 12 6 0.000809858 -0.001852802 -0.000898579 13 1 -0.000019130 -0.000197205 -0.002038619 14 1 0.000770877 0.001734056 0.001237422 15 1 0.002076873 -0.000689097 -0.001848042 16 1 -0.000477671 0.000366624 -0.000335659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017525 RMS 0.002779377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012678112 RMS 0.002216160 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09198 -0.00155 0.00963 0.01083 0.01403 Eigenvalues --- 0.01618 0.01885 0.02630 0.02958 0.03091 Eigenvalues --- 0.03336 0.03485 0.03893 0.04303 0.04471 Eigenvalues --- 0.04726 0.05007 0.05202 0.05708 0.06337 Eigenvalues --- 0.06803 0.06993 0.07619 0.08642 0.08950 Eigenvalues --- 0.10887 0.15123 0.17785 0.30958 0.31191 Eigenvalues --- 0.31262 0.31353 0.32568 0.33977 0.35646 Eigenvalues --- 0.37330 0.38708 0.39613 0.42999 0.44326 Eigenvalues --- 0.44819 0.63730 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D25 1 0.63076 0.53427 0.18970 -0.16034 -0.15317 D42 D3 R14 R2 A19 1 -0.14778 0.13772 -0.12994 0.12904 -0.12462 RFO step: Lambda0=5.270841842D-05 Lambda=-4.70378127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08784359 RMS(Int)= 0.00423682 Iteration 2 RMS(Cart)= 0.00519824 RMS(Int)= 0.00134080 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00134079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 0.00125 0.00000 -0.00313 -0.00210 2.61107 R2 2.65016 -0.00743 0.00000 -0.00493 -0.00374 2.64642 R3 2.08311 -0.00127 0.00000 -0.00113 -0.00113 2.08199 R4 2.07269 0.00040 0.00000 0.00304 0.00304 2.07573 R5 4.04011 0.00109 0.00000 -0.02316 -0.02390 4.01621 R6 2.07956 0.00040 0.00000 0.00089 0.00089 2.08044 R7 2.61730 -0.00255 0.00000 -0.00757 -0.00739 2.60991 R8 2.07878 -0.00086 0.00000 -0.00111 -0.00111 2.07767 R9 3.98941 0.00412 0.00000 0.02054 0.02041 4.00982 R10 2.08046 0.00026 0.00000 0.00018 0.00018 2.08065 R11 2.08488 -0.00109 0.00000 -0.00097 -0.00097 2.08391 R12 2.07779 0.00112 0.00000 0.00092 0.00092 2.07872 R13 2.07741 0.00097 0.00000 -0.00005 -0.00005 2.07736 R14 2.60520 0.00173 0.00000 0.00658 0.00551 2.61071 R15 2.07458 0.00093 0.00000 0.00338 0.00338 2.07796 R16 2.07630 0.00074 0.00000 0.00122 0.00122 2.07752 A1 2.09242 0.00210 0.00000 0.01588 0.01465 2.10707 A2 2.00374 0.01062 0.00000 0.06923 0.06991 2.07366 A3 2.17421 -0.01268 0.00000 -0.08502 -0.08454 2.08966 A4 2.11754 0.00025 0.00000 -0.01561 -0.01496 2.10258 A5 1.67301 -0.00065 0.00000 0.03699 0.03405 1.70706 A6 2.11240 -0.00015 0.00000 0.00495 0.00407 2.11647 A7 1.79234 0.00014 0.00000 -0.01536 -0.01339 1.77895 A8 2.00454 -0.00044 0.00000 -0.00109 -0.00130 2.00324 A9 1.53560 0.00158 0.00000 0.01392 0.01415 1.54975 A10 2.09510 -0.00081 0.00000 -0.00257 -0.00154 2.09356 A11 1.77476 0.00105 0.00000 -0.01607 -0.01843 1.75633 A12 2.10759 0.00059 0.00000 0.00785 0.00711 2.11470 A13 1.76992 -0.00021 0.00000 -0.00442 -0.00336 1.76656 A14 2.00176 -0.00008 0.00000 0.00033 0.00019 2.00195 A15 1.53202 -0.00008 0.00000 0.00906 0.00969 1.54171 A16 2.11829 0.00033 0.00000 0.00339 0.00131 2.11960 A17 2.08333 -0.00258 0.00000 -0.02010 -0.01910 2.06423 A18 2.06690 0.00236 0.00000 0.01651 0.01751 2.08441 A19 1.62120 0.00180 0.00000 -0.02564 -0.02416 1.59704 A20 1.52746 0.00124 0.00000 0.02778 0.03097 1.55843 A21 1.94088 -0.00304 0.00000 -0.00873 -0.01464 1.92624 A22 1.99306 0.00073 0.00000 0.01442 0.01439 2.00745 A23 2.09220 0.00004 0.00000 -0.00401 -0.00307 2.08914 A24 2.10845 -0.00061 0.00000 -0.00576 -0.00615 2.10229 A25 1.84089 0.00137 0.00000 0.06107 0.05523 1.89611 A26 1.53048 -0.00071 0.00000 0.00966 0.01313 1.54360 A27 1.65361 -0.00005 0.00000 -0.03771 -0.03600 1.61761 A28 2.12356 0.00065 0.00000 -0.01583 -0.01629 2.10727 A29 2.08866 -0.00109 0.00000 0.00284 0.00347 2.09213 A30 2.01136 0.00023 0.00000 -0.00053 -0.00095 2.01042 D1 2.99468 -0.00033 0.00000 -0.03917 -0.04019 2.95449 D2 1.09709 -0.00014 0.00000 -0.04070 -0.04194 1.05515 D3 -0.49414 -0.00158 0.00000 -0.07992 -0.07995 -0.57409 D4 0.01664 0.00061 0.00000 -0.03150 -0.03210 -0.01546 D5 -1.88095 0.00080 0.00000 -0.03302 -0.03385 -1.91481 D6 2.81101 -0.00064 0.00000 -0.07225 -0.07186 2.73914 D7 0.01772 0.00003 0.00000 0.01433 0.01430 0.03203 D8 -2.93782 -0.00091 0.00000 0.01382 0.01425 -2.92357 D9 2.97884 0.00148 0.00000 0.02237 0.02158 3.00042 D10 0.02329 0.00054 0.00000 0.02186 0.02152 0.04482 D11 -1.23088 0.00167 0.00000 0.15534 0.15642 -1.07446 D12 2.91811 0.00103 0.00000 0.16120 0.16072 3.07883 D13 0.90844 0.00085 0.00000 0.16082 0.16069 1.06913 D14 2.88854 0.00158 0.00000 0.16353 0.16456 3.05309 D15 0.75434 0.00094 0.00000 0.16940 0.16886 0.92319 D16 -1.25533 0.00077 0.00000 0.16902 0.16883 -1.08650 D17 0.88084 0.00166 0.00000 0.16244 0.16361 1.04445 D18 -1.25336 0.00102 0.00000 0.16831 0.16791 -1.08545 D19 3.02016 0.00084 0.00000 0.16793 0.16788 -3.09514 D20 -2.91875 -0.00095 0.00000 -0.02392 -0.02335 -2.94210 D21 0.03849 -0.00053 0.00000 -0.02719 -0.02709 0.01140 D22 -0.98723 -0.00084 0.00000 -0.04171 -0.04080 -1.02803 D23 1.97001 -0.00042 0.00000 -0.04497 -0.04455 1.92547 D24 0.66067 -0.00014 0.00000 -0.03878 -0.03889 0.62178 D25 -2.66528 0.00029 0.00000 -0.04204 -0.04263 -2.70791 D26 2.73979 0.00021 0.00000 0.13484 0.13411 2.87389 D27 -1.55174 0.00095 0.00000 0.15092 0.14973 -1.40201 D28 0.58120 0.00023 0.00000 0.15494 0.15336 0.73456 D29 -1.37429 -0.00035 0.00000 0.12413 0.12428 -1.25001 D30 0.61737 0.00038 0.00000 0.14021 0.13991 0.75728 D31 2.75031 -0.00033 0.00000 0.14422 0.14353 2.89384 D32 0.62848 -0.00046 0.00000 0.12609 0.12627 0.75475 D33 2.62013 0.00027 0.00000 0.14217 0.14190 2.76203 D34 -1.53011 -0.00044 0.00000 0.14619 0.14553 -1.38458 D35 0.36821 -0.00035 0.00000 -0.16903 -0.17022 0.19799 D36 2.06096 -0.00009 0.00000 -0.12276 -0.12420 1.93676 D37 -1.46200 -0.00071 0.00000 -0.16433 -0.16419 -1.62619 D38 -1.49179 -0.00053 0.00000 -0.12744 -0.12746 -1.61924 D39 0.20096 -0.00027 0.00000 -0.08116 -0.08143 0.11953 D40 2.96119 -0.00089 0.00000 -0.12273 -0.12142 2.83977 D41 2.11716 -0.00113 0.00000 -0.14261 -0.14402 1.97314 D42 -2.47328 -0.00087 0.00000 -0.09634 -0.09799 -2.57127 D43 0.28695 -0.00150 0.00000 -0.13791 -0.13798 0.14897 Item Value Threshold Converged? Maximum Force 0.012678 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.315556 0.001800 NO RMS Displacement 0.087153 0.001200 NO Predicted change in Energy=-3.380451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638787 -1.326526 0.127306 2 6 0 1.381376 -0.457073 -0.648420 3 6 0 -1.441802 -0.314387 -0.602983 4 6 0 -0.758561 -1.240107 0.161004 5 1 0 1.163201 -1.979706 0.842972 6 1 0 -1.298045 -1.803033 0.940842 7 1 0 -2.511831 -0.136829 -0.423237 8 1 0 2.473522 -0.409167 -0.541325 9 6 0 -0.596256 1.491789 0.121768 10 1 0 -0.990741 2.054922 -0.736886 11 1 0 -1.266455 1.440520 0.991625 12 6 0 0.769124 1.353635 0.280731 13 1 0 1.468609 1.891689 -0.375286 14 1 0 1.179199 1.052574 1.255323 15 1 0 0.994064 -0.070620 -1.603761 16 1 0 -1.091985 -0.036713 -1.609360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381716 0.000000 3 C 2.426232 2.827147 0.000000 4 C 1.400424 2.418190 1.381106 0.000000 5 H 1.101740 2.142490 3.413226 2.169160 0.000000 6 H 2.154116 3.393621 2.149449 1.102758 2.469519 7 H 3.412458 3.912841 1.099453 2.152327 4.301783 8 H 2.157514 1.098429 3.916956 3.410291 2.469779 9 C 3.077054 2.881368 2.121905 2.736995 3.958169 10 H 3.851802 3.456137 2.415576 3.423059 4.838764 11 H 3.468939 3.647138 2.377650 2.851955 4.198007 12 C 2.687711 2.125285 2.907136 3.012583 3.403317 13 H 3.361267 2.366198 3.659112 3.880212 4.070028 14 H 2.687858 2.438062 3.491637 3.195127 3.060230 15 H 2.167975 1.100924 2.644697 2.748416 3.108009 16 H 2.770416 2.686564 1.101031 2.166453 3.856815 6 7 8 9 10 6 H 0.000000 7 H 2.471886 0.000000 8 H 4.285370 4.994182 0.000000 9 C 3.466878 2.572714 3.671085 0.000000 10 H 4.218178 2.686236 4.255713 1.100010 0.000000 11 H 3.244104 2.457809 4.445076 1.099294 1.855063 12 C 3.830598 3.671746 2.586159 1.381527 2.150458 13 H 4.799743 4.467783 2.516220 2.161168 2.491144 14 H 3.793432 4.225630 2.653281 2.151767 3.111629 15 H 3.837971 3.699908 1.852615 2.819165 3.034609 16 H 3.109000 1.852802 3.740624 2.361963 2.268568 11 12 13 14 15 11 H 0.000000 12 C 2.157892 0.000000 13 H 3.090724 1.099609 0.000000 14 H 2.490234 1.099377 1.856545 0.000000 15 H 3.758925 2.372849 2.363261 3.077369 0.000000 16 H 2.996295 2.994869 3.434868 3.814608 2.086333 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 1.307934 -0.619132 -0.262680 2 6 0 0.476233 -1.365784 0.549677 3 6 0 0.286324 1.454003 0.475574 4 6 0 1.197789 0.776149 -0.310045 5 1 0 1.946023 -1.141915 -0.993003 6 1 0 1.726329 1.314828 -1.114126 7 1 0 0.085686 2.518786 0.289082 8 1 0 0.442626 -2.459789 0.457104 9 6 0 -1.528407 0.571069 -0.179912 10 1 0 -2.069768 0.967139 0.691914 11 1 0 -1.516226 1.231219 -1.058832 12 6 0 -1.373319 -0.793806 -0.327155 13 1 0 -1.878416 -1.493587 0.354258 14 1 0 -1.097360 -1.211046 -1.306128 15 1 0 0.114684 -0.972893 1.512460 16 1 0 0.047105 1.112267 1.494524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770713 3.8557326 2.4584247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2173651832 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=883444. SCF Done: E(RAM1) = 0.112394520307 A.U. after 14 cycles Convg = 0.3840D-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 0.000075119 0.001505924 -0.002278719 2 6 -0.000758586 -0.000770312 0.000003609 3 6 -0.000097443 -0.001805475 -0.000900804 4 6 0.001246962 -0.000388951 0.001874231 5 1 -0.002228674 -0.000225454 0.000854534 6 1 0.000464261 -0.000243581 -0.000570176 7 1 0.000261976 -0.000181225 -0.000199983 8 1 -0.000017403 -0.000488247 0.000253366 9 6 0.001123215 0.002075990 0.000934053 10 1 -0.000122615 0.000804068 0.000160107 11 1 0.000144348 -0.001455399 0.000315967 12 6 -0.000561647 0.000452670 -0.000015004 13 1 -0.000336876 -0.000233723 -0.000910848 14 1 0.000253081 0.000887149 0.000383097 15 1 0.000500662 -0.000068953 -0.000089090 16 1 0.000053620 0.000135519 0.000185661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278719 RMS 0.000877163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002789997 RMS 0.000582032 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09171 0.00073 0.00520 0.01093 0.01407 Eigenvalues --- 0.01621 0.01869 0.02604 0.02952 0.03087 Eigenvalues --- 0.03342 0.03489 0.03899 0.04299 0.04501 Eigenvalues --- 0.04737 0.05038 0.05198 0.05709 0.06383 Eigenvalues --- 0.06800 0.07073 0.07820 0.08777 0.09045 Eigenvalues --- 0.11007 0.15186 0.17949 0.30965 0.31192 Eigenvalues --- 0.31267 0.31389 0.32576 0.33977 0.35636 Eigenvalues --- 0.37373 0.38709 0.39614 0.43072 0.44332 Eigenvalues --- 0.44850 0.64084 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D42 1 0.63690 0.52845 0.18467 -0.15532 -0.15249 D25 D3 D6 R14 R2 1 -0.14955 0.14616 0.13398 -0.12969 0.12900 RFO step: Lambda0=2.696426459D-05 Lambda=-1.00413838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06189917 RMS(Int)= 0.00209964 Iteration 2 RMS(Cart)= 0.00257500 RMS(Int)= 0.00065703 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00065703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61107 -0.00059 0.00000 -0.00115 -0.00076 2.61031 R2 2.64642 -0.00252 0.00000 -0.00528 -0.00486 2.64156 R3 2.08199 -0.00037 0.00000 0.00020 0.00020 2.08219 R4 2.07573 -0.00001 0.00000 0.00100 0.00100 2.07673 R5 4.01621 0.00102 0.00000 -0.01385 -0.01404 4.00217 R6 2.08044 -0.00012 0.00000 -0.00016 -0.00016 2.08028 R7 2.60991 -0.00047 0.00000 0.00698 0.00702 2.61693 R8 2.07767 -0.00032 0.00000 -0.00139 -0.00139 2.07628 R9 4.00982 0.00170 0.00000 -0.00565 -0.00575 4.00407 R10 2.08065 -0.00012 0.00000 -0.00095 -0.00095 2.07970 R11 2.08391 -0.00051 0.00000 -0.00178 -0.00178 2.08213 R12 2.07872 0.00033 0.00000 0.00047 0.00047 2.07919 R13 2.07736 0.00023 0.00000 0.00023 0.00023 2.07759 R14 2.61071 -0.00068 0.00000 0.00170 0.00129 2.61200 R15 2.07796 0.00021 0.00000 0.00212 0.00212 2.08008 R16 2.07752 0.00019 0.00000 0.00059 0.00059 2.07811 A1 2.10707 0.00082 0.00000 0.00736 0.00722 2.11429 A2 2.07366 0.00199 0.00000 0.00634 0.00643 2.08009 A3 2.08966 -0.00279 0.00000 -0.01320 -0.01322 2.07644 A4 2.10258 0.00005 0.00000 -0.00855 -0.00845 2.09413 A5 1.70706 -0.00002 0.00000 0.02321 0.02187 1.72893 A6 2.11647 -0.00014 0.00000 0.00047 0.00036 2.11683 A7 1.77895 -0.00001 0.00000 -0.00809 -0.00704 1.77190 A8 2.00324 -0.00002 0.00000 0.00029 0.00019 2.00343 A9 1.54975 0.00034 0.00000 0.00555 0.00555 1.55530 A10 2.09356 -0.00021 0.00000 -0.00146 -0.00117 2.09239 A11 1.75633 0.00011 0.00000 -0.01731 -0.01859 1.73774 A12 2.11470 0.00021 0.00000 0.00001 -0.00007 2.11463 A13 1.76656 0.00011 0.00000 0.00438 0.00521 1.77176 A14 2.00195 0.00000 0.00000 0.00397 0.00388 2.00583 A15 1.54171 -0.00019 0.00000 0.00828 0.00835 1.55006 A16 2.11960 -0.00024 0.00000 -0.00526 -0.00575 2.11386 A17 2.06423 -0.00018 0.00000 0.00251 0.00265 2.06688 A18 2.08441 0.00047 0.00000 0.00458 0.00479 2.08920 A19 1.59704 0.00029 0.00000 -0.02073 -0.01969 1.57735 A20 1.55843 -0.00009 0.00000 0.00816 0.00962 1.56805 A21 1.92624 -0.00038 0.00000 0.00591 0.00288 1.92912 A22 2.00745 0.00019 0.00000 0.00405 0.00395 2.01140 A23 2.08914 0.00005 0.00000 0.00217 0.00251 2.09165 A24 2.10229 -0.00013 0.00000 -0.00330 -0.00326 2.09903 A25 1.89611 -0.00013 0.00000 0.01419 0.01116 1.90727 A26 1.54360 0.00014 0.00000 0.02637 0.02800 1.57160 A27 1.61761 0.00017 0.00000 -0.01559 -0.01448 1.60313 A28 2.10727 0.00006 0.00000 -0.01514 -0.01539 2.09188 A29 2.09213 -0.00025 0.00000 0.00272 0.00303 2.09516 A30 2.01042 0.00014 0.00000 0.00235 0.00223 2.01264 D1 2.95449 0.00022 0.00000 -0.00782 -0.00851 2.94597 D2 1.05515 0.00023 0.00000 -0.01058 -0.01155 1.04359 D3 -0.57409 -0.00014 0.00000 -0.03153 -0.03174 -0.60583 D4 -0.01546 0.00038 0.00000 -0.00985 -0.01009 -0.02556 D5 -1.91481 0.00039 0.00000 -0.01261 -0.01313 -1.92794 D6 2.73914 0.00002 0.00000 -0.03355 -0.03332 2.70583 D7 0.03203 -0.00012 0.00000 -0.00984 -0.00984 0.02218 D8 -2.92357 -0.00046 0.00000 -0.02157 -0.02114 -2.94472 D9 3.00042 0.00019 0.00000 -0.00587 -0.00635 2.99407 D10 0.04482 -0.00015 0.00000 -0.01760 -0.01765 0.02717 D11 -1.07446 0.00054 0.00000 0.11091 0.11095 -0.96351 D12 3.07883 0.00045 0.00000 0.11453 0.11419 -3.09017 D13 1.06913 0.00030 0.00000 0.11103 0.11097 1.18010 D14 3.05309 0.00050 0.00000 0.11450 0.11462 -3.11547 D15 0.92319 0.00041 0.00000 0.11812 0.11786 1.04105 D16 -1.08650 0.00026 0.00000 0.11462 0.11463 -0.97187 D17 1.04445 0.00045 0.00000 0.11358 0.11374 1.15819 D18 -1.08545 0.00036 0.00000 0.11719 0.11698 -0.96847 D19 -3.09514 0.00021 0.00000 0.11369 0.11376 -2.98139 D20 -2.94210 -0.00023 0.00000 -0.00853 -0.00798 -2.95007 D21 0.01140 0.00004 0.00000 0.00310 0.00322 0.01462 D22 -1.02803 -0.00011 0.00000 -0.01552 -0.01461 -1.04264 D23 1.92547 0.00016 0.00000 -0.00389 -0.00341 1.92206 D24 0.62178 -0.00022 0.00000 -0.01640 -0.01623 0.60555 D25 -2.70791 0.00005 0.00000 -0.00477 -0.00502 -2.71293 D26 2.87389 0.00021 0.00000 0.10749 0.10736 2.98125 D27 -1.40201 0.00040 0.00000 0.11176 0.11146 -1.29055 D28 0.73456 0.00013 0.00000 0.11300 0.11277 0.84732 D29 -1.25001 0.00007 0.00000 0.10119 0.10123 -1.14878 D30 0.75728 0.00025 0.00000 0.10546 0.10533 0.86261 D31 2.89384 -0.00002 0.00000 0.10669 0.10664 3.00048 D32 0.75475 0.00003 0.00000 0.10721 0.10729 0.86204 D33 2.76203 0.00022 0.00000 0.11148 0.11140 2.87343 D34 -1.38458 -0.00005 0.00000 0.11271 0.11270 -1.27188 D35 0.19799 -0.00028 0.00000 -0.12880 -0.12915 0.06884 D36 1.93676 -0.00016 0.00000 -0.09331 -0.09397 1.84279 D37 -1.62619 -0.00027 0.00000 -0.12024 -0.12006 -1.74624 D38 -1.61924 -0.00041 0.00000 -0.10774 -0.10752 -1.72676 D39 0.11953 -0.00029 0.00000 -0.07224 -0.07235 0.04719 D40 2.83977 -0.00040 0.00000 -0.09917 -0.09843 2.74134 D41 1.97314 -0.00072 0.00000 -0.11615 -0.11667 1.85647 D42 -2.57127 -0.00060 0.00000 -0.08065 -0.08150 -2.65277 D43 0.14897 -0.00072 0.00000 -0.10758 -0.10758 0.04139 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.211667 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-6.535059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620415 -1.326080 0.142513 2 6 0 1.387903 -0.466919 -0.619612 3 6 0 -1.435194 -0.302446 -0.631455 4 6 0 -0.774625 -1.237584 0.147581 5 1 0 1.116233 -1.982297 0.875731 6 1 0 -1.333681 -1.809802 0.905223 7 1 0 -2.509166 -0.125514 -0.481575 8 1 0 2.476366 -0.426664 -0.473556 9 6 0 -0.598663 1.473721 0.165423 10 1 0 -1.064221 2.062515 -0.639034 11 1 0 -1.209869 1.351654 1.071092 12 6 0 0.778055 1.372303 0.235179 13 1 0 1.404938 1.916963 -0.487295 14 1 0 1.264548 1.130216 1.191228 15 1 0 1.040159 -0.106907 -1.600075 16 1 0 -1.050990 -0.012190 -1.621052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.423300 2.827909 0.000000 4 C 1.397853 2.420545 1.384822 0.000000 5 H 1.101846 2.146212 3.406360 2.158737 0.000000 6 H 2.152720 3.396392 2.154948 1.101816 2.456157 7 H 3.409563 3.914430 1.098719 2.154337 4.293418 8 H 2.152451 1.098956 3.916716 3.407689 2.467900 9 C 3.053778 2.885968 2.118861 2.717068 3.922941 10 H 3.864115 3.522972 2.393892 3.404891 4.838326 11 H 3.373789 3.593621 2.384425 2.783247 4.069908 12 C 2.704572 2.117858 2.907630 3.038092 3.431911 13 H 3.395506 2.387612 3.607341 3.886480 4.140702 14 H 2.747380 2.417685 3.558553 3.294526 3.131976 15 H 2.167760 1.100837 2.665302 2.761552 3.106846 16 H 2.762257 2.675418 1.100529 2.169339 3.848649 6 7 8 9 10 6 H 0.000000 7 H 2.478264 0.000000 8 H 4.281421 4.994626 0.000000 9 C 3.445153 2.574137 3.670908 0.000000 10 H 4.177580 2.626810 4.331184 1.100260 0.000000 11 H 3.168224 2.506187 4.374550 1.099414 1.857705 12 C 3.877394 3.682800 2.573490 1.382210 2.152817 13 H 4.829898 4.414969 2.576962 2.153351 2.478095 14 H 3.933993 4.314631 2.581451 2.154490 3.105190 15 H 3.848569 3.721437 1.853100 2.881163 3.171499 16 H 3.113420 1.854057 3.732396 2.367282 2.295416 11 12 13 14 15 11 H 0.000000 12 C 2.156623 0.000000 13 H 3.096023 1.100729 0.000000 14 H 2.487209 1.099687 1.859064 0.000000 15 H 3.784859 2.371691 2.338245 3.061404 0.000000 16 H 3.022077 2.950902 3.322441 3.817817 2.093398 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 1.255054 -0.706065 -0.275380 2 6 0 0.374360 -1.406790 0.525490 3 6 0 0.390648 1.420956 0.499838 4 6 0 1.255540 0.691593 -0.298737 5 1 0 1.853760 -1.252526 -1.021702 6 1 0 1.836894 1.202814 -1.082751 7 1 0 0.277678 2.502021 0.339465 8 1 0 0.260006 -2.492238 0.397310 9 6 0 -1.460575 0.689842 -0.226810 10 1 0 -1.991607 1.202710 0.588999 11 1 0 -1.329774 1.280068 -1.145089 12 6 0 -1.449475 -0.691340 -0.278922 13 1 0 -2.008827 -1.272470 0.470089 14 1 0 -1.270596 -1.204819 -1.234774 15 1 0 0.069822 -1.023871 1.511630 16 1 0 0.109333 1.069140 1.503955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768944 3.8593479 2.4554720 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2036843918 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=883444. SCF Done: E(RAM1) = 0.111777809581 A.U. after 14 cycles Convg = 0.5603D-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 -0.001092475 -0.000762024 0.000196270 2 6 0.000623407 0.001711341 -0.000473423 3 6 0.001946322 -0.001946749 0.002227633 4 6 -0.000171020 0.001417794 -0.001717298 5 1 -0.001002406 0.000122864 0.000715183 6 1 -0.000001197 0.000003188 -0.000285691 7 1 -0.000024939 -0.000021871 -0.000197944 8 1 0.000036451 -0.000193720 -0.000188017 9 6 -0.001695340 -0.000080340 0.000021657 10 1 -0.000021091 0.000559943 0.000258146 11 1 0.000195831 0.000001248 0.000370454 12 6 0.001055506 -0.000388592 -0.000799900 13 1 0.000105363 -0.000568596 0.000015115 14 1 0.000022802 0.000133006 -0.000146502 15 1 0.000110600 0.000160170 0.000081467 16 1 -0.000087814 -0.000147662 -0.000077149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227633 RMS 0.000795915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002871278 RMS 0.000487547 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09199 0.00162 0.00816 0.01110 0.01405 Eigenvalues --- 0.01641 0.01851 0.02598 0.02946 0.03074 Eigenvalues --- 0.03338 0.03489 0.03905 0.04318 0.04521 Eigenvalues --- 0.04746 0.05049 0.05219 0.05641 0.06389 Eigenvalues --- 0.06790 0.07091 0.07938 0.08700 0.09128 Eigenvalues --- 0.11002 0.15202 0.18031 0.30975 0.31192 Eigenvalues --- 0.31271 0.31423 0.32576 0.33980 0.35656 Eigenvalues --- 0.37446 0.38708 0.39612 0.43155 0.44313 Eigenvalues --- 0.44880 0.64967 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D24 D42 1 0.63635 0.52942 0.18724 -0.15344 -0.15115 D3 D25 D6 R14 R2 1 0.14646 -0.14550 0.13216 -0.12992 0.12859 RFO step: Lambda0=3.843021281D-06 Lambda=-4.30912219D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03953301 RMS(Int)= 0.00087415 Iteration 2 RMS(Cart)= 0.00105556 RMS(Int)= 0.00023001 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00145 0.00000 0.00530 0.00540 2.61570 R2 2.64156 -0.00128 0.00000 0.00030 0.00051 2.64207 R3 2.08219 -0.00005 0.00000 0.00021 0.00021 2.08240 R4 2.07673 0.00000 0.00000 -0.00107 -0.00107 2.07566 R5 4.00217 -0.00081 0.00000 -0.01362 -0.01363 3.98854 R6 2.08028 -0.00006 0.00000 -0.00054 -0.00054 2.07974 R7 2.61693 -0.00287 0.00000 -0.01987 -0.01975 2.59718 R8 2.07628 -0.00001 0.00000 0.00045 0.00045 2.07672 R9 4.00407 0.00022 0.00000 0.01097 0.01083 4.01489 R10 2.07970 0.00000 0.00000 0.00103 0.00103 2.08073 R11 2.08213 -0.00020 0.00000 0.00051 0.00051 2.08264 R12 2.07919 0.00012 0.00000 -0.00053 -0.00053 2.07866 R13 2.07759 0.00020 0.00000 0.00108 0.00108 2.07867 R14 2.61200 0.00109 0.00000 0.00218 0.00197 2.61396 R15 2.08008 -0.00023 0.00000 -0.00224 -0.00224 2.07784 R16 2.07811 -0.00015 0.00000 -0.00083 -0.00083 2.07727 A1 2.11429 -0.00011 0.00000 0.00176 0.00124 2.11553 A2 2.08009 0.00116 0.00000 0.02189 0.02197 2.10206 A3 2.07644 -0.00105 0.00000 -0.02710 -0.02691 2.04954 A4 2.09413 0.00025 0.00000 0.00354 0.00376 2.09789 A5 1.72893 -0.00024 0.00000 -0.00123 -0.00163 1.72730 A6 2.11683 -0.00017 0.00000 -0.00542 -0.00558 2.11125 A7 1.77190 0.00011 0.00000 0.00378 0.00389 1.77579 A8 2.00343 -0.00009 0.00000 0.00221 0.00219 2.00563 A9 1.55530 0.00013 0.00000 -0.00390 -0.00374 1.55156 A10 2.09239 -0.00017 0.00000 0.00724 0.00744 2.09983 A11 1.73774 0.00058 0.00000 -0.00176 -0.00216 1.73558 A12 2.11463 0.00007 0.00000 0.00294 0.00280 2.11743 A13 1.77176 -0.00018 0.00000 -0.00031 -0.00010 1.77166 A14 2.00583 -0.00003 0.00000 -0.00949 -0.00951 1.99631 A15 1.55006 -0.00009 0.00000 -0.00042 -0.00034 1.54972 A16 2.11386 0.00056 0.00000 0.00037 -0.00008 2.11377 A17 2.06688 -0.00017 0.00000 0.00531 0.00546 2.07235 A18 2.08920 -0.00039 0.00000 -0.00789 -0.00769 2.08151 A19 1.57735 0.00065 0.00000 0.00479 0.00523 1.58258 A20 1.56805 0.00044 0.00000 0.02576 0.02613 1.59418 A21 1.92912 -0.00087 0.00000 -0.01893 -0.01990 1.90922 A22 2.01140 0.00005 0.00000 0.00061 0.00040 2.01180 A23 2.09165 -0.00002 0.00000 0.00539 0.00560 2.09724 A24 2.09903 -0.00009 0.00000 -0.01018 -0.01012 2.08891 A25 1.90727 0.00035 0.00000 0.02104 0.02014 1.92741 A26 1.57160 -0.00050 0.00000 -0.00527 -0.00507 1.56654 A27 1.60313 -0.00003 0.00000 -0.02824 -0.02783 1.57530 A28 2.09188 0.00046 0.00000 0.00682 0.00698 2.09886 A29 2.09516 -0.00031 0.00000 -0.00114 -0.00107 2.09409 A30 2.01264 -0.00009 0.00000 -0.00111 -0.00133 2.01131 D1 2.94597 0.00016 0.00000 0.01682 0.01666 2.96263 D2 1.04359 0.00010 0.00000 0.01175 0.01165 1.05524 D3 -0.60583 0.00014 0.00000 0.01829 0.01823 -0.58759 D4 -0.02556 0.00029 0.00000 0.04299 0.04311 0.01755 D5 -1.92794 0.00023 0.00000 0.03793 0.03810 -1.88984 D6 2.70583 0.00027 0.00000 0.04446 0.04468 2.75051 D7 0.02218 -0.00024 0.00000 -0.03784 -0.03798 -0.01579 D8 -2.94472 -0.00023 0.00000 -0.02261 -0.02267 -2.96739 D9 2.99407 -0.00016 0.00000 -0.05930 -0.05908 2.93499 D10 0.02717 -0.00015 0.00000 -0.04406 -0.04378 -0.01661 D11 -0.96351 0.00053 0.00000 0.05920 0.05956 -0.90394 D12 -3.09017 0.00017 0.00000 0.04941 0.04960 -3.04057 D13 1.18010 0.00028 0.00000 0.05117 0.05122 1.23132 D14 -3.11547 0.00031 0.00000 0.05461 0.05484 -3.06063 D15 1.04105 -0.00006 0.00000 0.04482 0.04488 1.08593 D16 -0.97187 0.00005 0.00000 0.04658 0.04650 -0.92537 D17 1.15819 0.00036 0.00000 0.05290 0.05312 1.21131 D18 -0.96847 0.00000 0.00000 0.04311 0.04315 -0.92531 D19 -2.98139 0.00011 0.00000 0.04487 0.04477 -2.93661 D20 -2.95007 -0.00017 0.00000 0.00490 0.00495 -2.94512 D21 0.01462 -0.00015 0.00000 -0.00921 -0.00913 0.00549 D22 -1.04264 -0.00007 0.00000 0.00609 0.00620 -1.03643 D23 1.92206 -0.00005 0.00000 -0.00802 -0.00788 1.91418 D24 0.60555 0.00020 0.00000 0.00513 0.00506 0.61062 D25 -2.71293 0.00022 0.00000 -0.00898 -0.00902 -2.72195 D26 2.98125 0.00016 0.00000 0.06613 0.06595 3.04720 D27 -1.29055 0.00021 0.00000 0.06689 0.06683 -1.22372 D28 0.84732 0.00010 0.00000 0.06270 0.06237 0.90969 D29 -1.14878 0.00012 0.00000 0.07318 0.07314 -1.07564 D30 0.86261 0.00017 0.00000 0.07394 0.07402 0.93663 D31 3.00048 0.00006 0.00000 0.06975 0.06956 3.07004 D32 0.86204 0.00005 0.00000 0.06336 0.06333 0.92537 D33 2.87343 0.00010 0.00000 0.06412 0.06421 2.93764 D34 -1.27188 0.00000 0.00000 0.05993 0.05975 -1.21214 D35 0.06884 0.00014 0.00000 -0.07068 -0.07072 -0.00188 D36 1.84279 -0.00003 0.00000 -0.06017 -0.06020 1.78259 D37 -1.74624 0.00010 0.00000 -0.04888 -0.04874 -1.79499 D38 -1.72676 -0.00009 0.00000 -0.06675 -0.06670 -1.79346 D39 0.04719 -0.00025 0.00000 -0.05624 -0.05618 -0.00899 D40 2.74134 -0.00013 0.00000 -0.04495 -0.04472 2.69662 D41 1.85647 0.00006 0.00000 -0.05615 -0.05632 1.80014 D42 -2.65277 -0.00010 0.00000 -0.04564 -0.04580 -2.69857 D43 0.04139 0.00002 0.00000 -0.03435 -0.03435 0.00704 Item Value Threshold Converged? Maximum Force 0.002871 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.138751 0.001800 NO RMS Displacement 0.039570 0.001200 NO Predicted change in Energy=-2.378505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616013 -1.318786 0.154144 2 6 0 1.397199 -0.470094 -0.610970 3 6 0 -1.423275 -0.304127 -0.646526 4 6 0 -0.779629 -1.240005 0.127258 5 1 0 1.074057 -1.946598 0.935396 6 1 0 -1.357176 -1.814749 0.869347 7 1 0 -2.500872 -0.127955 -0.522226 8 1 0 2.483716 -0.428733 -0.455309 9 6 0 -0.604442 1.466558 0.194941 10 1 0 -1.111828 2.078177 -0.565610 11 1 0 -1.167592 1.314650 1.127546 12 6 0 0.775697 1.374415 0.205333 13 1 0 1.372069 1.904739 -0.551036 14 1 0 1.303815 1.143757 1.141403 15 1 0 1.056806 -0.123523 -1.598510 16 1 0 -1.022351 0.003242 -1.624866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384171 0.000000 3 C 2.414395 2.825576 0.000000 4 C 1.398122 2.424113 1.374369 0.000000 5 H 1.101956 2.162345 3.381843 2.142081 0.000000 6 H 2.156611 3.403824 2.141079 1.102083 2.435702 7 H 3.404487 3.914064 1.098955 2.149690 4.267581 8 H 2.156835 1.098390 3.913652 3.412765 2.495017 9 C 3.041270 2.899428 2.124589 2.713072 3.874955 10 H 3.878510 3.576445 2.403938 3.405988 4.819744 11 H 3.326221 3.575738 2.415191 2.770805 3.962027 12 C 2.698416 2.110646 2.894588 3.043078 3.413377 13 H 3.385264 2.375722 3.564008 3.870310 4.138972 14 H 2.740779 2.384124 3.567924 3.324387 3.105724 15 H 2.166737 1.100552 2.662648 2.756320 3.121632 16 H 2.756242 2.665756 1.101075 2.162063 3.840800 6 7 8 9 10 6 H 0.000000 7 H 2.467750 0.000000 8 H 4.292808 4.994103 0.000000 9 C 3.433425 2.579389 3.681260 0.000000 10 H 4.156220 2.607363 4.384598 1.099980 0.000000 11 H 3.145751 2.565247 4.344751 1.099984 1.858187 12 C 3.893691 3.677276 2.570042 1.383251 2.156939 13 H 4.827096 4.374054 2.586506 2.157564 2.489988 14 H 3.988439 4.342875 2.532662 2.154400 3.101994 15 H 3.844200 3.716918 1.853682 2.916260 3.258426 16 H 3.104560 1.849068 3.721152 2.372265 2.331392 11 12 13 14 15 11 H 0.000000 12 C 2.151841 0.000000 13 H 3.100923 1.099544 0.000000 14 H 2.477347 1.099245 1.856907 0.000000 15 H 3.801009 2.361501 2.304439 3.028884 0.000000 16 H 3.052321 2.909075 3.240687 3.789996 2.083184 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 1.227067 -0.734206 -0.291659 2 6 0 0.338514 -1.426205 0.513039 3 6 0 0.430570 1.397871 0.514035 4 6 0 1.276275 0.663017 -0.281995 5 1 0 1.782751 -1.256230 -1.087281 6 1 0 1.874512 1.177479 -1.051428 7 1 0 0.348648 2.485600 0.380475 8 1 0 0.193246 -2.506081 0.374382 9 6 0 -1.435714 0.734655 -0.254736 10 1 0 -1.971534 1.304107 0.518942 11 1 0 -1.266334 1.271230 -1.199915 12 6 0 -1.469633 -0.648166 -0.248594 13 1 0 -2.024867 -1.185265 0.533862 14 1 0 -1.321040 -1.205465 -1.184371 15 1 0 0.059338 -1.044696 1.506883 16 1 0 0.122805 1.037521 1.507913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785721 3.8702524 2.4617283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2859317134 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=883444. SCF Done: E(RAM1) = 0.111855357978 A.U. after 14 cycles Convg = 0.3161D-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 0.001377988 0.000631896 -0.000221030 2 6 -0.002539227 -0.003521262 0.002005663 3 6 -0.004706172 0.005708238 -0.005942138 4 6 0.002677106 -0.003391312 0.004540851 5 1 0.001684525 -0.000098471 -0.001233025 6 1 0.000799967 -0.000698857 0.000346696 7 1 -0.000226591 -0.000072348 0.000244856 8 1 0.000048007 -0.000089977 0.000214354 9 6 0.001398556 0.000402442 0.000667541 10 1 0.000027921 -0.000611847 -0.000291641 11 1 -0.000339955 -0.000431489 -0.000534792 12 6 -0.000690126 0.000680614 0.000322983 13 1 -0.000113860 0.000879213 -0.000232655 14 1 0.000070562 0.000598567 0.000726222 15 1 0.000429833 -0.000451798 -0.000587500 16 1 0.000101466 0.000466390 -0.000026386 ------------------------------------------------------------------- Cartesian Forces: Max 0.005942138 RMS 0.001869061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008312535 RMS 0.001123584 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09536 -0.00281 0.00893 0.01138 0.01445 Eigenvalues --- 0.01523 0.01755 0.02613 0.02919 0.03083 Eigenvalues --- 0.03357 0.03489 0.03911 0.04349 0.04747 Eigenvalues --- 0.04752 0.05076 0.05370 0.05872 0.06503 Eigenvalues --- 0.06828 0.07112 0.07998 0.08705 0.09161 Eigenvalues --- 0.11007 0.15230 0.18025 0.31002 0.31194 Eigenvalues --- 0.31298 0.31506 0.32586 0.34016 0.35735 Eigenvalues --- 0.38236 0.38740 0.39628 0.43223 0.44327 Eigenvalues --- 0.45206 0.65538 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D24 1 -0.61417 -0.54715 -0.18544 0.15956 0.15215 D25 D3 D6 R14 R2 1 0.14899 -0.14649 -0.14001 0.13209 -0.12444 RFO step: Lambda0=7.230359758D-06 Lambda=-3.17193141D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08170765 RMS(Int)= 0.00371291 Iteration 2 RMS(Cart)= 0.00461531 RMS(Int)= 0.00132765 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00132763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00320 0.00000 -0.01606 -0.01591 2.59979 R2 2.64207 0.00077 0.00000 -0.00659 -0.00640 2.63567 R3 2.08240 -0.00012 0.00000 -0.00084 -0.00084 2.08156 R4 2.07566 0.00007 0.00000 0.00442 0.00442 2.08008 R5 3.98854 0.00226 0.00000 -0.00233 -0.00232 3.98622 R6 2.07974 0.00025 0.00000 0.00358 0.00358 2.08333 R7 2.59718 0.00831 0.00000 0.07194 0.07200 2.66918 R8 2.07672 0.00024 0.00000 -0.00404 -0.00404 2.07268 R9 4.01489 -0.00030 0.00000 -0.02497 -0.02510 3.98979 R10 2.08073 0.00019 0.00000 -0.00305 -0.00305 2.07768 R11 2.08264 0.00018 0.00000 -0.00246 -0.00246 2.08018 R12 2.07866 -0.00015 0.00000 -0.00158 -0.00158 2.07708 R13 2.07867 -0.00022 0.00000 -0.00320 -0.00320 2.07547 R14 2.61396 -0.00041 0.00000 0.00264 0.00245 2.61641 R15 2.07784 0.00052 0.00000 0.00566 0.00566 2.08350 R16 2.07727 0.00053 0.00000 0.00508 0.00508 2.08235 A1 2.11553 -0.00004 0.00000 -0.00216 -0.00136 2.11417 A2 2.10206 -0.00181 0.00000 -0.04396 -0.04435 2.05771 A3 2.04954 0.00186 0.00000 0.04612 0.04549 2.09503 A4 2.09789 -0.00077 0.00000 -0.01323 -0.01396 2.08393 A5 1.72730 0.00102 0.00000 0.05029 0.04748 1.77478 A6 2.11125 0.00051 0.00000 0.01248 0.01252 2.12377 A7 1.77579 -0.00006 0.00000 -0.00308 -0.00071 1.77508 A8 2.00563 0.00001 0.00000 -0.01913 -0.01944 1.98619 A9 1.55156 -0.00026 0.00000 0.00222 0.00149 1.55305 A10 2.09983 0.00039 0.00000 -0.00280 -0.00291 2.09692 A11 1.73558 -0.00114 0.00000 -0.03270 -0.03514 1.70044 A12 2.11743 -0.00016 0.00000 -0.01348 -0.01308 2.10435 A13 1.77166 0.00048 0.00000 0.01470 0.01691 1.78856 A14 1.99631 -0.00002 0.00000 0.02265 0.02249 2.01880 A15 1.54972 0.00014 0.00000 0.00441 0.00347 1.55319 A16 2.11377 -0.00046 0.00000 -0.00487 -0.00463 2.10914 A17 2.07235 -0.00087 0.00000 -0.03476 -0.03555 2.03680 A18 2.08151 0.00136 0.00000 0.04619 0.04586 2.12737 A19 1.58258 -0.00128 0.00000 -0.07689 -0.07431 1.50827 A20 1.59418 -0.00025 0.00000 -0.00260 -0.00051 1.59367 A21 1.90922 0.00110 0.00000 0.03060 0.02485 1.93407 A22 2.01180 -0.00003 0.00000 0.00351 0.00232 2.01412 A23 2.09724 0.00026 0.00000 0.00918 0.00906 2.10630 A24 2.08891 -0.00008 0.00000 0.00720 0.00779 2.09670 A25 1.92741 -0.00057 0.00000 -0.02745 -0.03248 1.89494 A26 1.56654 0.00113 0.00000 0.07036 0.07257 1.63911 A27 1.57530 0.00007 0.00000 0.00491 0.00692 1.58222 A28 2.09886 -0.00067 0.00000 -0.02063 -0.02068 2.07819 A29 2.09409 0.00028 0.00000 -0.00006 0.00072 2.09481 A30 2.01131 0.00016 0.00000 0.00234 0.00104 2.01235 D1 2.96263 0.00007 0.00000 0.01834 0.01641 2.97904 D2 1.05524 -0.00025 0.00000 -0.00680 -0.00921 1.04603 D3 -0.58759 -0.00068 0.00000 -0.04277 -0.04376 -0.63135 D4 0.01755 -0.00024 0.00000 0.01330 0.01276 0.03031 D5 -1.88984 -0.00056 0.00000 -0.01184 -0.01286 -1.90270 D6 2.75051 -0.00098 0.00000 -0.04781 -0.04741 2.70310 D7 -0.01579 0.00024 0.00000 -0.02697 -0.02727 -0.04306 D8 -2.96739 -0.00011 0.00000 -0.07154 -0.06949 -3.03688 D9 2.93499 0.00015 0.00000 -0.03169 -0.03340 2.90159 D10 -0.01661 -0.00020 0.00000 -0.07627 -0.07561 -0.09223 D11 -0.90394 -0.00079 0.00000 0.14466 0.14321 -0.76074 D12 -3.04057 -0.00042 0.00000 0.14269 0.14242 -2.89815 D13 1.23132 -0.00058 0.00000 0.14015 0.13937 1.37069 D14 -3.06063 -0.00030 0.00000 0.14205 0.14097 -2.91966 D15 1.08593 0.00007 0.00000 0.14007 0.14019 1.22612 D16 -0.92537 -0.00010 0.00000 0.13753 0.13713 -0.78823 D17 1.21131 -0.00024 0.00000 0.16139 0.16060 1.37191 D18 -0.92531 0.00012 0.00000 0.15941 0.15981 -0.76550 D19 -2.93661 -0.00004 0.00000 0.15687 0.15676 -2.77985 D20 -2.94512 0.00010 0.00000 0.01345 0.01482 -2.93031 D21 0.00549 0.00022 0.00000 0.04958 0.05024 0.05573 D22 -1.03643 0.00007 0.00000 0.00815 0.01075 -1.02568 D23 1.91418 0.00019 0.00000 0.04427 0.04618 1.96036 D24 0.61062 -0.00051 0.00000 -0.00985 -0.00908 0.60154 D25 -2.72195 -0.00039 0.00000 0.02628 0.02635 -2.69560 D26 3.04720 -0.00041 0.00000 0.12347 0.12374 -3.11225 D27 -1.22372 -0.00048 0.00000 0.12450 0.12506 -1.09866 D28 0.90969 -0.00041 0.00000 0.13886 0.13989 1.04958 D29 -1.07564 -0.00023 0.00000 0.11376 0.11360 -0.96204 D30 0.93663 -0.00031 0.00000 0.11478 0.11492 1.05155 D31 3.07004 -0.00023 0.00000 0.12915 0.12975 -3.08340 D32 0.92537 -0.00018 0.00000 0.13890 0.13879 1.06416 D33 2.93764 -0.00026 0.00000 0.13993 0.14011 3.07775 D34 -1.21214 -0.00018 0.00000 0.15430 0.15493 -1.05721 D35 -0.00188 -0.00105 0.00000 -0.18437 -0.18429 -0.18617 D36 1.78259 -0.00035 0.00000 -0.12451 -0.12542 1.65717 D37 -1.79499 -0.00090 0.00000 -0.17199 -0.17160 -1.96659 D38 -1.79346 -0.00032 0.00000 -0.11291 -0.11187 -1.90533 D39 -0.00899 0.00039 0.00000 -0.05305 -0.05300 -0.06199 D40 2.69662 -0.00016 0.00000 -0.10053 -0.09919 2.59744 D41 1.80014 -0.00068 0.00000 -0.16360 -0.16393 1.63621 D42 -2.69857 0.00003 0.00000 -0.10374 -0.10506 -2.80363 D43 0.00704 -0.00052 0.00000 -0.15122 -0.15125 -0.14421 Item Value Threshold Converged? Maximum Force 0.008313 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.250158 0.001800 NO RMS Displacement 0.081519 0.001200 NO Predicted change in Energy=-1.811312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581300 -1.324851 0.185634 2 6 0 1.383980 -0.489663 -0.556560 3 6 0 -1.434568 -0.260432 -0.688313 4 6 0 -0.809021 -1.241446 0.112547 5 1 0 1.056656 -1.930953 0.973039 6 1 0 -1.379764 -1.872590 0.810855 7 1 0 -2.510561 -0.072366 -0.588937 8 1 0 2.467892 -0.471700 -0.365716 9 6 0 -0.587350 1.433878 0.243964 10 1 0 -1.186735 2.033093 -0.455891 11 1 0 -1.079261 1.188045 1.194665 12 6 0 0.793709 1.408571 0.149079 13 1 0 1.284051 1.951347 -0.675877 14 1 0 1.406304 1.276135 1.055416 15 1 0 1.106484 -0.175210 -1.576123 16 1 0 -0.980910 0.059110 -1.637470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375750 0.000000 3 C 2.441412 2.830922 0.000000 4 C 1.394737 2.412911 1.412470 0.000000 5 H 1.101512 2.127000 3.428837 2.167168 0.000000 6 H 2.129951 3.379437 2.202171 1.100783 2.442510 7 H 3.424658 3.916968 1.096816 2.180382 4.314991 8 H 2.142682 1.100731 3.921466 3.399913 2.431722 9 C 2.996620 2.868273 2.111305 2.687707 3.815284 10 H 3.848804 3.603194 2.318556 3.344906 4.773710 11 H 3.176516 3.456740 2.402069 2.673282 3.786741 12 C 2.741907 2.109416 2.907235 3.097203 3.449706 13 H 3.459702 2.445966 3.504713 3.898267 4.224083 14 H 2.863963 2.391026 3.670447 3.483515 3.227142 15 H 2.168244 1.102449 2.693031 2.767242 3.095697 16 H 2.771201 2.657485 1.099460 2.187133 3.863519 6 7 8 9 10 6 H 0.000000 7 H 2.545373 0.000000 8 H 4.260431 4.999429 0.000000 9 C 3.447030 2.580937 3.652046 0.000000 10 H 4.110506 2.490617 4.431526 1.099144 0.000000 11 H 3.099209 2.611224 4.215666 1.098291 1.857415 12 C 3.990983 3.695408 2.569694 1.384545 2.162909 13 H 4.891705 4.301402 2.714560 2.148493 2.481907 14 H 4.211467 4.456925 2.490284 2.158238 3.095301 15 H 3.841899 3.750751 1.845649 2.961580 3.374963 16 H 3.144016 1.859177 3.713940 2.363191 2.309785 11 12 13 14 15 11 H 0.000000 12 C 2.156362 0.000000 13 H 3.109148 1.102540 0.000000 14 H 2.491020 1.101934 1.862319 0.000000 15 H 3.783280 2.362734 2.316077 3.020147 0.000000 16 H 3.050435 2.856935 3.104073 3.798891 2.101401 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 1.132653 -0.872156 -0.296961 2 6 0 0.161818 -1.447227 0.490098 3 6 0 0.572937 1.353300 0.536439 4 6 0 1.364594 0.502827 -0.266709 5 1 0 1.593073 -1.491815 -1.082687 6 1 0 2.086090 0.898908 -0.997658 7 1 0 0.627414 2.441081 0.406938 8 1 0 -0.103882 -2.504046 0.334706 9 6 0 -1.295238 0.884008 -0.328022 10 1 0 -1.723842 1.620656 0.366071 11 1 0 -0.974345 1.283204 -1.299573 12 6 0 -1.576648 -0.464528 -0.189368 13 1 0 -2.190258 -0.798822 0.663466 14 1 0 -1.611951 -1.114652 -1.078385 15 1 0 -0.051746 -1.079722 1.507311 16 1 0 0.188747 1.007872 1.506949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3812407 3.8512919 2.4558793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1580338295 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=883444. SCF Done: E(RAM1) = 0.113969997490 A.U. after 15 cycles Convg = 0.2536D-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 -0.007914057 -0.001448928 0.003496406 2 6 0.009570520 0.012411958 -0.008390463 3 6 0.018065110 -0.018490354 0.021243109 4 6 -0.007850116 0.014251065 -0.014408004 5 1 -0.002946054 -0.002807626 0.000486700 6 1 -0.004186457 0.003699512 -0.001160082 7 1 0.000097776 -0.001377396 0.000177685 8 1 -0.000210233 0.001133883 0.000286834 9 6 -0.006599071 -0.004750415 -0.003126781 10 1 0.000787978 0.003376851 0.000408963 11 1 0.000245902 0.002289937 0.001901961 12 6 0.002918410 -0.004097841 -0.000747591 13 1 0.000352206 -0.001571624 0.001258679 14 1 -0.000855010 -0.000614318 -0.001454780 15 1 -0.000768398 -0.000464246 0.000674371 16 1 -0.000708506 -0.001540458 -0.000647008 ------------------------------------------------------------------- Cartesian Forces: Max 0.021243109 RMS 0.006727377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029735171 RMS 0.003929874 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09769 -0.00257 0.00667 0.01008 0.01277 Eigenvalues --- 0.01525 0.01729 0.02446 0.02920 0.03053 Eigenvalues --- 0.03316 0.03496 0.03917 0.04415 0.04710 Eigenvalues --- 0.04771 0.05107 0.05441 0.05826 0.06573 Eigenvalues --- 0.06837 0.07138 0.08023 0.08732 0.09867 Eigenvalues --- 0.11526 0.15240 0.18021 0.31029 0.31194 Eigenvalues --- 0.31310 0.31707 0.32589 0.34088 0.35788 Eigenvalues --- 0.38689 0.39590 0.40661 0.43336 0.44338 Eigenvalues --- 0.46872 0.66159 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 0.62061 0.53231 0.18623 0.17567 -0.16276 D6 D24 R14 D25 R2 1 0.14110 -0.13365 -0.13242 -0.13137 0.12278 RFO step: Lambda0=2.475276050D-04 Lambda=-4.96703289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.07993007 RMS(Int)= 0.00403319 Iteration 2 RMS(Cart)= 0.00476338 RMS(Int)= 0.00109959 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00109955 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59979 0.01214 0.00000 0.04450 0.04466 2.64445 R2 2.63567 -0.00199 0.00000 0.02327 0.02371 2.65938 R3 2.08156 0.00062 0.00000 -0.00158 -0.00158 2.07998 R4 2.08008 -0.00014 0.00000 0.00054 0.00054 2.08062 R5 3.98622 -0.00609 0.00000 -0.02594 -0.02543 3.96079 R6 2.08333 -0.00056 0.00000 -0.00571 -0.00571 2.07761 R7 2.66918 -0.02974 0.00000 -0.11922 -0.11896 2.55022 R8 2.07268 -0.00032 0.00000 0.00342 0.00342 2.07610 R9 3.98979 -0.00143 0.00000 0.15706 0.15620 4.14598 R10 2.07768 -0.00018 0.00000 0.00302 0.00302 2.08070 R11 2.08018 -0.00069 0.00000 0.00742 0.00742 2.08760 R12 2.07708 0.00115 0.00000 0.00193 0.00193 2.07901 R13 2.07547 0.00102 0.00000 -0.00492 -0.00492 2.07055 R14 2.61641 0.00208 0.00000 -0.00320 -0.00348 2.61293 R15 2.08350 -0.00156 0.00000 0.00059 0.00059 2.08409 R16 2.08235 -0.00160 0.00000 -0.00335 -0.00335 2.07901 A1 2.11417 -0.00058 0.00000 -0.00027 -0.00399 2.11018 A2 2.05771 0.00408 0.00000 0.01398 0.01237 2.07008 A3 2.09503 -0.00340 0.00000 -0.03305 -0.03349 2.06154 A4 2.08393 0.00239 0.00000 -0.02571 -0.02526 2.05866 A5 1.77478 -0.00366 0.00000 0.00136 0.00001 1.77479 A6 2.12377 -0.00165 0.00000 -0.00315 -0.00458 2.11919 A7 1.77508 0.00040 0.00000 -0.02450 -0.02505 1.75004 A8 1.98619 -0.00001 0.00000 0.01244 0.01251 1.99870 A9 1.55305 0.00161 0.00000 0.06452 0.06559 1.61864 A10 2.09692 -0.00218 0.00000 -0.00270 -0.00254 2.09438 A11 1.70044 0.00440 0.00000 -0.00596 -0.00618 1.69426 A12 2.10435 0.00065 0.00000 0.03667 0.03523 2.13959 A13 1.78856 -0.00157 0.00000 -0.00063 -0.00004 1.78852 A14 2.01880 0.00045 0.00000 -0.01151 -0.01233 2.00647 A15 1.55319 0.00010 0.00000 -0.05187 -0.05145 1.50174 A16 2.10914 0.00160 0.00000 0.00626 0.00452 2.11366 A17 2.03680 0.00482 0.00000 0.06564 0.06620 2.10299 A18 2.12737 -0.00642 0.00000 -0.07473 -0.07372 2.05365 A19 1.50827 0.00502 0.00000 -0.02305 -0.02541 1.48285 A20 1.59367 0.00047 0.00000 0.05351 0.05494 1.64861 A21 1.93407 -0.00320 0.00000 -0.09690 -0.09954 1.83453 A22 2.01412 0.00033 0.00000 0.03478 0.03459 2.04871 A23 2.10630 -0.00173 0.00000 -0.02246 -0.02603 2.08027 A24 2.09670 0.00065 0.00000 0.01714 0.01777 2.11447 A25 1.89494 0.00144 0.00000 0.06918 0.06758 1.96251 A26 1.63911 -0.00324 0.00000 0.01741 0.01813 1.65724 A27 1.58222 0.00115 0.00000 -0.02045 -0.02089 1.56133 A28 2.07819 0.00178 0.00000 -0.02395 -0.02478 2.05341 A29 2.09481 -0.00132 0.00000 0.02347 0.02217 2.11698 A30 2.01235 -0.00025 0.00000 -0.03345 -0.03381 1.97854 D1 2.97904 -0.00084 0.00000 -0.07084 -0.07099 2.90805 D2 1.04603 0.00013 0.00000 -0.03052 -0.03015 1.01587 D3 -0.63135 0.00099 0.00000 -0.10838 -0.10823 -0.73958 D4 0.03031 -0.00102 0.00000 0.04613 0.04694 0.07725 D5 -1.90270 -0.00006 0.00000 0.08645 0.08778 -1.81493 D6 2.70310 0.00081 0.00000 0.00859 0.00970 2.71280 D7 -0.04306 0.00002 0.00000 0.00958 0.00919 -0.03387 D8 -3.03688 0.00062 0.00000 0.03698 0.03722 -2.99966 D9 2.90159 0.00103 0.00000 -0.10464 -0.10318 2.79841 D10 -0.09223 0.00163 0.00000 -0.07724 -0.07516 -0.16738 D11 -0.76074 0.00226 0.00000 0.12806 0.12958 -0.63116 D12 -2.89815 0.00132 0.00000 0.12621 0.12599 -2.77216 D13 1.37069 0.00162 0.00000 0.16065 0.16106 1.53174 D14 -2.91966 0.00092 0.00000 0.16509 0.16623 -2.75343 D15 1.22612 -0.00003 0.00000 0.16323 0.16264 1.38876 D16 -0.78823 0.00028 0.00000 0.19767 0.19771 -0.59052 D17 1.37191 0.00055 0.00000 0.14002 0.14158 1.51349 D18 -0.76550 -0.00040 0.00000 0.13816 0.13799 -0.62751 D19 -2.77985 -0.00010 0.00000 0.17261 0.17306 -2.60679 D20 -2.93031 -0.00164 0.00000 -0.02950 -0.02972 -2.96003 D21 0.05573 -0.00127 0.00000 -0.04589 -0.04516 0.01057 D22 -1.02568 -0.00138 0.00000 -0.03511 -0.03468 -1.06035 D23 1.96036 -0.00101 0.00000 -0.05150 -0.05012 1.91024 D24 0.60154 0.00148 0.00000 -0.09350 -0.09429 0.50725 D25 -2.69560 0.00185 0.00000 -0.10990 -0.10973 -2.80534 D26 -3.11225 0.00102 0.00000 0.06228 0.06304 -3.04921 D27 -1.09866 0.00130 0.00000 0.09410 0.09401 -1.00464 D28 1.04958 0.00136 0.00000 0.11146 0.10914 1.15872 D29 -0.96204 -0.00024 0.00000 0.05713 0.05818 -0.90386 D30 1.05155 0.00004 0.00000 0.08895 0.08915 1.14070 D31 -3.08340 0.00010 0.00000 0.10631 0.10428 -2.97912 D32 1.06416 0.00011 0.00000 0.03290 0.03398 1.09813 D33 3.07775 0.00038 0.00000 0.06472 0.06495 -3.14049 D34 -1.05721 0.00045 0.00000 0.08208 0.08008 -0.97713 D35 -0.18617 0.00435 0.00000 -0.10935 -0.10780 -0.29397 D36 1.65717 0.00216 0.00000 -0.05322 -0.05263 1.60454 D37 -1.96659 0.00258 0.00000 -0.14064 -0.13961 -2.10620 D38 -1.90533 0.00096 0.00000 -0.00615 -0.00610 -1.91143 D39 -0.06199 -0.00123 0.00000 0.04997 0.04907 -0.01292 D40 2.59744 -0.00080 0.00000 -0.03744 -0.03791 2.55952 D41 1.63621 0.00307 0.00000 -0.09928 -0.09915 1.53706 D42 -2.80363 0.00088 0.00000 -0.04316 -0.04399 -2.84762 D43 -0.14421 0.00130 0.00000 -0.13057 -0.13097 -0.27517 Item Value Threshold Converged? Maximum Force 0.029735 0.000450 NO RMS Force 0.003930 0.000300 NO Maximum Displacement 0.222659 0.001800 NO RMS Displacement 0.080245 0.001200 NO Predicted change in Energy=-3.494652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570226 -1.342261 0.168415 2 6 0 1.405581 -0.488576 -0.560744 3 6 0 -1.408225 -0.301062 -0.706493 4 6 0 -0.829916 -1.244353 0.066142 5 1 0 0.990913 -1.880828 1.031233 6 1 0 -1.483292 -1.826432 0.740435 7 1 0 -2.491259 -0.127679 -0.643600 8 1 0 2.470579 -0.448595 -0.284298 9 6 0 -0.587329 1.444682 0.338481 10 1 0 -1.225698 2.029679 -0.340212 11 1 0 -1.007738 1.167006 1.311459 12 6 0 0.775066 1.395259 0.107593 13 1 0 1.166225 1.942238 -0.766533 14 1 0 1.493423 1.329407 0.938248 15 1 0 1.197655 -0.243650 -1.612178 16 1 0 -0.924005 0.106133 -1.607633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399382 0.000000 3 C 2.400797 2.823811 0.000000 4 C 1.407281 2.441645 1.349520 0.000000 5 H 1.100676 2.155158 3.357264 2.156831 0.000000 6 H 2.185992 3.439260 2.103804 1.104711 2.491829 7 H 3.392236 3.914393 1.098627 2.123855 4.243127 8 H 2.148239 1.101019 3.904502 3.413108 2.443630 9 C 3.022566 2.918524 2.193960 2.713655 3.745633 10 H 3.854092 3.648818 2.366397 3.322809 4.699606 11 H 3.176939 3.474220 2.527399 2.719759 3.655465 12 C 2.745847 2.095962 2.882187 3.089537 3.410637 13 H 3.466594 2.451223 3.415230 3.851271 4.228301 14 H 2.929632 2.357913 3.712569 3.575292 3.250657 15 H 2.184290 1.099425 2.759379 2.815885 3.116202 16 H 2.735857 2.622332 1.101058 2.152716 3.818185 6 7 8 9 10 6 H 0.000000 7 H 2.411911 0.000000 8 H 4.310639 4.985171 0.000000 9 C 3.415333 2.657395 3.650090 0.000000 10 H 4.012948 2.519501 4.450554 1.100164 0.000000 11 H 3.084298 2.774761 4.153950 1.095689 1.876094 12 C 3.984967 3.681374 2.535377 1.382705 2.146177 13 H 4.847037 4.204386 2.765858 2.131566 2.431192 14 H 4.342728 4.528028 2.368701 2.168534 3.085200 15 H 3.902238 3.815715 1.850838 3.137149 3.557888 16 H 3.092092 1.854808 3.685395 2.385879 2.323231 11 12 13 14 15 11 H 0.000000 12 C 2.163281 0.000000 13 H 3.105665 1.102854 0.000000 14 H 2.534062 1.100164 1.840896 0.000000 15 H 3.924457 2.412927 2.343973 3.011089 0.000000 16 H 3.107018 2.736912 2.906509 3.717777 2.150305 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 1.078483 -0.931348 -0.330087 2 6 0 0.060537 -1.484966 0.454490 3 6 0 0.699961 1.263200 0.566855 4 6 0 1.393850 0.437452 -0.244233 5 1 0 1.426026 -1.489360 -1.212881 6 1 0 2.102607 0.895204 -0.957334 7 1 0 0.842949 2.350206 0.496470 8 1 0 -0.299390 -2.493049 0.196684 9 6 0 -1.261554 0.981280 -0.374656 10 1 0 -1.600600 1.761154 0.323344 11 1 0 -0.926938 1.303895 -1.366870 12 6 0 -1.594585 -0.337466 -0.125915 13 1 0 -2.183532 -0.554334 0.780946 14 1 0 -1.783060 -1.044069 -0.947834 15 1 0 -0.057493 -1.215450 1.513813 16 1 0 0.219283 0.916885 1.494941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779664 3.8071778 2.4494617 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0502098991 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=883444. SCF Done: E(RAM1) = 0.116446023756 A.U. after 14 cycles Convg = 0.6617D-08 -V/T = 1.0054 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 0.008314541 0.020192590 -0.004501377 2 6 -0.008773150 -0.023130473 0.009517992 3 6 -0.016145074 0.018862246 -0.019828003 4 6 0.015067782 -0.020340121 0.014945106 5 1 -0.000075143 -0.003727778 -0.002007373 6 1 0.005252432 -0.002030424 0.002046322 7 1 -0.000913350 0.001410884 -0.001019777 8 1 -0.000120132 0.000814896 -0.001112076 9 6 0.010364645 -0.001379605 -0.006250298 10 1 -0.001792044 -0.000337604 0.002313711 11 1 -0.000986678 0.000334310 -0.000316341 12 6 -0.006219598 0.013463406 0.004880233 13 1 0.001166993 -0.003239951 -0.001513099 14 1 -0.001678411 -0.004270284 0.001230454 15 1 -0.002749022 0.003256765 0.001793147 16 1 -0.000713792 0.000121143 -0.000178621 ------------------------------------------------------------------- Cartesian Forces: Max 0.023130473 RMS 0.008652683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030481701 RMS 0.004482814 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09904 -0.00652 0.00949 0.01131 0.01403 Eigenvalues --- 0.01556 0.01765 0.02417 0.02900 0.03099 Eigenvalues --- 0.03336 0.03492 0.03920 0.04416 0.04750 Eigenvalues --- 0.04786 0.05127 0.05448 0.05958 0.06553 Eigenvalues --- 0.06858 0.07129 0.07913 0.08661 0.10028 Eigenvalues --- 0.11611 0.15220 0.17948 0.31038 0.31195 Eigenvalues --- 0.31315 0.31800 0.32584 0.34091 0.35761 Eigenvalues --- 0.38695 0.39603 0.41487 0.43378 0.44313 Eigenvalues --- 0.49230 0.65924 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 -0.61292 -0.54185 -0.18019 0.16903 -0.16072 D25 D24 D6 R14 R2 1 0.14651 0.14481 -0.14110 0.13304 -0.12275 RFO step: Lambda0=3.585270705D-04 Lambda=-7.42930683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08138563 RMS(Int)= 0.00392696 Iteration 2 RMS(Cart)= 0.00428910 RMS(Int)= 0.00123472 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00123466 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64445 -0.02031 0.00000 -0.06785 -0.06701 2.57744 R2 2.65938 -0.00531 0.00000 -0.02553 -0.02516 2.63421 R3 2.07998 0.00022 0.00000 0.01137 0.01137 2.09134 R4 2.08062 -0.00037 0.00000 0.00116 0.00116 2.08178 R5 3.96079 0.00467 0.00000 -0.03296 -0.03338 3.92741 R6 2.07761 -0.00047 0.00000 0.00161 0.00161 2.07922 R7 2.55022 0.03048 0.00000 0.11186 0.11141 2.66164 R8 2.07610 0.00106 0.00000 -0.00142 -0.00142 2.07468 R9 4.14598 0.00164 0.00000 -0.12528 -0.12490 4.02109 R10 2.08070 -0.00012 0.00000 -0.00120 -0.00120 2.07950 R11 2.08760 -0.00079 0.00000 -0.00993 -0.00993 2.07768 R12 2.07901 -0.00057 0.00000 0.00167 0.00167 2.08068 R13 2.07055 0.00001 0.00000 0.00875 0.00875 2.07930 R14 2.61293 -0.00605 0.00000 -0.01353 -0.01423 2.59871 R15 2.08409 0.00001 0.00000 -0.00324 -0.00324 2.08085 R16 2.07901 0.00009 0.00000 -0.00245 -0.00245 2.07656 A1 2.11018 0.00323 0.00000 0.02455 0.02423 2.13441 A2 2.07008 -0.00061 0.00000 0.02319 0.02197 2.09205 A3 2.06154 -0.00191 0.00000 -0.02471 -0.02673 2.03481 A4 2.05866 -0.00157 0.00000 0.00734 0.00603 2.06469 A5 1.77479 0.00337 0.00000 0.02766 0.02556 1.80035 A6 2.11919 0.00179 0.00000 0.01262 0.01329 2.13248 A7 1.75004 -0.00042 0.00000 0.01931 0.02098 1.77102 A8 1.99870 0.00061 0.00000 0.00282 0.00243 2.00114 A9 1.61864 -0.00473 0.00000 -0.09606 -0.09639 1.52225 A10 2.09438 0.00333 0.00000 0.02427 0.02492 2.11930 A11 1.69426 -0.00463 0.00000 -0.03957 -0.04129 1.65298 A12 2.13959 -0.00190 0.00000 -0.04238 -0.04235 2.09724 A13 1.78852 0.00164 0.00000 0.03786 0.03925 1.82777 A14 2.00647 -0.00101 0.00000 0.00268 0.00085 2.00732 A15 1.50174 0.00145 0.00000 0.04954 0.04903 1.55077 A16 2.11366 -0.00182 0.00000 -0.01480 -0.01537 2.09829 A17 2.10299 -0.00539 0.00000 -0.06555 -0.06530 2.03769 A18 2.05365 0.00723 0.00000 0.07976 0.07995 2.13360 A19 1.48285 -0.00255 0.00000 0.01251 0.01399 1.49684 A20 1.64861 0.00116 0.00000 0.05587 0.05860 1.70722 A21 1.83453 0.00146 0.00000 0.00242 -0.00238 1.83216 A22 2.04871 -0.00127 0.00000 -0.02925 -0.03068 2.01803 A23 2.08027 0.00324 0.00000 0.03467 0.03440 2.11467 A24 2.11447 -0.00201 0.00000 -0.02700 -0.02745 2.08702 A25 1.96251 -0.00053 0.00000 -0.01605 -0.02082 1.94169 A26 1.65724 0.00005 0.00000 -0.01936 -0.01671 1.64054 A27 1.56133 -0.00265 0.00000 -0.04518 -0.04338 1.51795 A28 2.05341 0.00016 0.00000 0.01913 0.01809 2.07150 A29 2.11698 0.00081 0.00000 0.00932 0.00889 2.12586 A30 1.97854 0.00076 0.00000 0.01525 0.01361 1.99215 D1 2.90805 0.00076 0.00000 -0.01852 -0.01954 2.88851 D2 1.01587 -0.00023 0.00000 -0.06195 -0.06405 0.95183 D3 -0.73958 0.00271 0.00000 0.03250 0.03232 -0.70726 D4 0.07725 -0.00147 0.00000 -0.09820 -0.09924 -0.02199 D5 -1.81493 -0.00246 0.00000 -0.14163 -0.14374 -1.95867 D6 2.71280 0.00049 0.00000 -0.04718 -0.04737 2.66543 D7 -0.03387 0.00030 0.00000 0.01121 0.01154 -0.02233 D8 -2.99966 -0.00055 0.00000 0.00733 0.00829 -2.99137 D9 2.79841 0.00274 0.00000 0.09875 0.09687 2.89528 D10 -0.16738 0.00189 0.00000 0.09487 0.09362 -0.07376 D11 -0.63116 -0.00216 0.00000 0.14575 0.14426 -0.48689 D12 -2.77216 -0.00218 0.00000 0.14037 0.13989 -2.63227 D13 1.53174 -0.00271 0.00000 0.12966 0.12935 1.66109 D14 -2.75343 -0.00146 0.00000 0.12161 0.12033 -2.63310 D15 1.38876 -0.00148 0.00000 0.11623 0.11595 1.50471 D16 -0.59052 -0.00201 0.00000 0.10552 0.10541 -0.48511 D17 1.51349 -0.00097 0.00000 0.13750 0.13640 1.64989 D18 -0.62751 -0.00099 0.00000 0.13212 0.13202 -0.49548 D19 -2.60679 -0.00152 0.00000 0.12141 0.12148 -2.48531 D20 -2.96003 0.00103 0.00000 -0.04254 -0.04133 -3.00135 D21 0.01057 0.00066 0.00000 -0.05265 -0.05262 -0.04205 D22 -1.06035 0.00108 0.00000 -0.01494 -0.01351 -1.07386 D23 1.91024 0.00070 0.00000 -0.02505 -0.02480 1.88544 D24 0.50725 -0.00038 0.00000 0.01372 0.01432 0.52157 D25 -2.80534 -0.00076 0.00000 0.00361 0.00302 -2.80232 D26 -3.04921 -0.00117 0.00000 0.15017 0.14971 -2.89949 D27 -1.00464 -0.00262 0.00000 0.11801 0.11773 -0.88691 D28 1.15872 -0.00394 0.00000 0.11085 0.11048 1.26920 D29 -0.90386 0.00127 0.00000 0.17343 0.17267 -0.73119 D30 1.14070 -0.00019 0.00000 0.14127 0.14069 1.28139 D31 -2.97912 -0.00150 0.00000 0.13411 0.13344 -2.84568 D32 1.09813 0.00058 0.00000 0.18763 0.18814 1.28628 D33 -3.14049 -0.00087 0.00000 0.15548 0.15617 -2.98432 D34 -0.97713 -0.00219 0.00000 0.14832 0.14892 -0.82821 D35 -0.29397 -0.00335 0.00000 -0.16802 -0.16822 -0.46219 D36 1.60454 -0.00356 0.00000 -0.19229 -0.19329 1.41125 D37 -2.10620 0.00003 0.00000 -0.10279 -0.10214 -2.20834 D38 -1.91143 -0.00212 0.00000 -0.19448 -0.19399 -2.10541 D39 -0.01292 -0.00233 0.00000 -0.21875 -0.21906 -0.23198 D40 2.55952 0.00125 0.00000 -0.12924 -0.12791 2.43161 D41 1.53706 -0.00177 0.00000 -0.10846 -0.10938 1.42768 D42 -2.84762 -0.00197 0.00000 -0.13273 -0.13445 -2.98207 D43 -0.27517 0.00161 0.00000 -0.04323 -0.04330 -0.31848 Item Value Threshold Converged? Maximum Force 0.030482 0.000450 NO RMS Force 0.004483 0.000300 NO Maximum Displacement 0.265988 0.001800 NO RMS Displacement 0.081660 0.001200 NO Predicted change in Energy=-6.086880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557799 -1.321014 0.187439 2 6 0 1.404472 -0.496318 -0.493222 3 6 0 -1.404474 -0.232480 -0.744291 4 6 0 -0.828108 -1.223621 0.073786 5 1 0 0.944184 -1.946256 1.014810 6 1 0 -1.425544 -1.831214 0.768559 7 1 0 -2.487480 -0.052462 -0.748740 8 1 0 2.460574 -0.459919 -0.181907 9 6 0 -0.589911 1.397004 0.355293 10 1 0 -1.305901 2.023034 -0.199457 11 1 0 -0.913516 1.077961 1.357386 12 6 0 0.749552 1.401531 0.043964 13 1 0 1.070753 1.864217 -0.902216 14 1 0 1.525061 1.385271 0.822314 15 1 0 1.223745 -0.204339 -1.538540 16 1 0 -0.868999 0.129574 -1.634863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363920 0.000000 3 C 2.429721 2.832460 0.000000 4 C 1.393966 2.415550 1.408477 0.000000 5 H 1.106691 2.142042 3.398185 2.132779 0.000000 6 H 2.128768 3.373874 2.201161 1.099458 2.385263 7 H 3.429196 3.925506 1.097875 2.191273 4.298009 8 H 2.120956 1.101631 3.912365 3.385860 2.437370 9 C 2.955171 2.877883 2.127867 2.646443 3.737085 10 H 3.847821 3.712083 2.322479 3.292980 4.721503 11 H 3.047724 3.358001 2.524945 2.636703 3.565711 12 C 2.733058 2.078297 2.816233 3.062894 3.491146 13 H 3.405315 2.418837 3.247743 3.754064 4.267402 14 H 2.943236 2.299033 3.695071 3.592216 3.387262 15 H 2.160891 1.100275 2.745753 2.801540 3.103550 16 H 2.731436 2.619878 1.100425 2.179975 3.823280 6 7 8 9 10 6 H 0.000000 7 H 2.567852 0.000000 8 H 4.229154 4.997055 0.000000 9 C 3.360129 2.630705 3.611400 0.000000 10 H 3.975751 2.450617 4.511286 1.101046 0.000000 11 H 3.012007 2.861990 4.014845 1.100318 1.863033 12 C 3.963170 3.636049 2.538426 1.375176 2.161113 13 H 4.762268 4.044532 2.802152 2.134812 2.483461 14 H 4.365173 4.542661 2.299646 2.165954 3.076541 15 H 3.871454 3.797373 1.853515 3.072499 3.626767 16 H 3.151328 1.854140 3.680304 2.375919 2.415878 11 12 13 14 15 11 H 0.000000 12 C 2.143728 0.000000 13 H 3.108267 1.101139 0.000000 14 H 2.515432 1.098866 1.846562 0.000000 15 H 3.820806 2.303908 2.169617 2.862041 0.000000 16 H 3.139264 2.656322 2.703405 3.653220 2.121404 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 1.185746 -0.777877 -0.301022 2 6 0 0.255146 -1.460963 0.425378 3 6 0 0.452554 1.359720 0.591532 4 6 0 1.315205 0.608246 -0.230008 5 1 0 1.717610 -1.283197 -1.129596 6 1 0 1.991214 1.080063 -0.957476 7 1 0 0.448846 2.457270 0.565109 8 1 0 0.041101 -2.505732 0.149270 9 6 0 -1.316491 0.787865 -0.443496 10 1 0 -1.803830 1.610783 0.102039 11 1 0 -0.977673 1.027402 -1.462576 12 6 0 -1.527226 -0.524022 -0.089024 13 1 0 -2.008940 -0.739604 0.877404 14 1 0 -1.657290 -1.313645 -0.842075 15 1 0 0.025162 -1.206114 1.470731 16 1 0 0.034198 0.914960 1.507011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989933 3.9142666 2.5055879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.6272233146 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=883444. SCF Done: E(RAM1) = 0.117506867076 A.U. after 15 cycles Convg = 0.3165D-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 -0.016564197 -0.013699006 0.017505798 2 6 0.017751988 0.014052998 -0.012863480 3 6 0.013412964 -0.016415497 0.021079648 4 6 -0.010201694 0.015645191 -0.017387234 5 1 0.001096530 -0.000146457 -0.002326928 6 1 -0.004796154 0.001932422 -0.002358492 7 1 0.001445950 -0.001140661 0.002437628 8 1 0.001251828 0.000311271 -0.002409941 9 6 -0.014821288 -0.004351354 -0.001971861 10 1 0.000750699 0.000586026 0.000539279 11 1 -0.001006331 0.001519745 -0.000417484 12 6 0.013861850 0.002338231 -0.002065301 13 1 0.000661942 0.002899079 0.000097048 14 1 -0.001095230 -0.000048841 0.003243383 15 1 -0.000254307 -0.001893966 -0.001919192 16 1 -0.001494551 -0.001589182 -0.001182873 ------------------------------------------------------------------- Cartesian Forces: Max 0.021079648 RMS 0.008576069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027422271 RMS 0.004746250 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09951 -0.00304 0.00866 0.01075 0.01330 Eigenvalues --- 0.01549 0.01748 0.02424 0.02913 0.03066 Eigenvalues --- 0.03339 0.03487 0.03904 0.04386 0.04739 Eigenvalues --- 0.04766 0.05111 0.05495 0.06082 0.06567 Eigenvalues --- 0.07015 0.07187 0.07980 0.08865 0.10011 Eigenvalues --- 0.11682 0.15203 0.17724 0.31043 0.31195 Eigenvalues --- 0.31303 0.31892 0.32590 0.34100 0.35822 Eigenvalues --- 0.38702 0.39610 0.41703 0.43474 0.44236 Eigenvalues --- 0.51567 0.65628 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 -0.60654 -0.54622 -0.18907 -0.16213 0.16125 D6 D25 D24 R14 R2 1 -0.14625 0.14398 0.14358 0.13540 -0.12372 RFO step: Lambda0=1.307965999D-04 Lambda=-7.21245082D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.06389855 RMS(Int)= 0.00273002 Iteration 2 RMS(Cart)= 0.00314174 RMS(Int)= 0.00097458 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00097457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57744 0.02658 0.00000 0.06315 0.06281 2.64024 R2 2.63421 0.00348 0.00000 0.00961 0.00932 2.64353 R3 2.09134 -0.00127 0.00000 -0.00851 -0.00851 2.08284 R4 2.08178 0.00053 0.00000 -0.00378 -0.00378 2.07800 R5 3.92741 0.00287 0.00000 0.20383 0.20471 4.13212 R6 2.07922 0.00136 0.00000 0.00040 0.00040 2.07961 R7 2.66164 -0.02742 0.00000 -0.04026 -0.04027 2.62136 R8 2.07468 -0.00162 0.00000 0.00183 0.00183 2.07651 R9 4.02109 -0.00249 0.00000 -0.10002 -0.10086 3.92022 R10 2.07950 -0.00029 0.00000 0.00368 0.00368 2.08318 R11 2.07768 0.00005 0.00000 -0.00161 -0.00161 2.07606 R12 2.08068 -0.00043 0.00000 -0.00191 -0.00191 2.07876 R13 2.07930 -0.00052 0.00000 0.00184 0.00184 2.08114 R14 2.59871 0.01382 0.00000 0.03789 0.03841 2.63712 R15 2.08085 0.00133 0.00000 -0.00259 -0.00259 2.07826 R16 2.07656 0.00153 0.00000 0.00081 0.00081 2.07737 A1 2.13441 -0.00133 0.00000 -0.00594 -0.00672 2.12768 A2 2.09205 -0.00076 0.00000 -0.03033 -0.03309 2.05896 A3 2.03481 0.00225 0.00000 0.05873 0.05652 2.09133 A4 2.06469 0.00235 0.00000 0.00681 0.00650 2.07119 A5 1.80035 -0.00425 0.00000 -0.01998 -0.02019 1.78016 A6 2.13248 -0.00161 0.00000 -0.00087 -0.00123 2.13125 A7 1.77102 0.00167 0.00000 0.03146 0.03158 1.80260 A8 2.00114 -0.00094 0.00000 0.00492 0.00522 2.00636 A9 1.52225 0.00300 0.00000 -0.03599 -0.03607 1.48618 A10 2.11930 -0.00307 0.00000 -0.01434 -0.01504 2.10426 A11 1.65298 0.00442 0.00000 0.01422 0.01332 1.66630 A12 2.09724 0.00151 0.00000 0.01100 0.01066 2.10789 A13 1.82777 -0.00174 0.00000 -0.02515 -0.02352 1.80424 A14 2.00732 0.00074 0.00000 -0.01079 -0.01054 1.99677 A15 1.55077 -0.00026 0.00000 0.05326 0.05188 1.60265 A16 2.09829 0.00322 0.00000 -0.00554 -0.00426 2.09403 A17 2.03769 0.00406 0.00000 0.05805 0.05698 2.09467 A18 2.13360 -0.00732 0.00000 -0.05482 -0.05520 2.07839 A19 1.49684 0.00184 0.00000 0.04349 0.04432 1.54117 A20 1.70722 -0.00376 0.00000 0.00926 0.01005 1.71727 A21 1.83216 0.00304 0.00000 0.01681 0.01449 1.84665 A22 2.01803 -0.00038 0.00000 -0.02513 -0.02616 1.99187 A23 2.11467 -0.00136 0.00000 0.00761 0.00580 2.12047 A24 2.08702 0.00119 0.00000 -0.00911 -0.00866 2.07836 A25 1.94169 -0.00323 0.00000 -0.06906 -0.06907 1.87262 A26 1.64054 0.00023 0.00000 0.02195 0.02119 1.66172 A27 1.51795 0.00435 0.00000 0.01077 0.00929 1.52724 A28 2.07150 0.00106 0.00000 0.00113 0.00061 2.07211 A29 2.12586 -0.00214 0.00000 -0.02180 -0.02224 2.10362 A30 1.99215 0.00063 0.00000 0.04285 0.04260 2.03476 D1 2.88851 0.00078 0.00000 0.01664 0.01506 2.90356 D2 0.95183 0.00050 0.00000 -0.01167 -0.01304 0.93879 D3 -0.70726 0.00009 0.00000 0.04541 0.04390 -0.66335 D4 -0.02199 -0.00030 0.00000 -0.10760 -0.10624 -0.12823 D5 -1.95867 -0.00059 0.00000 -0.13591 -0.13433 -2.09300 D6 2.66543 -0.00100 0.00000 -0.07883 -0.07739 2.58805 D7 -0.02233 -0.00069 0.00000 -0.03192 -0.03277 -0.05510 D8 -2.99137 0.00036 0.00000 -0.01207 -0.01186 -3.00323 D9 2.89528 0.00001 0.00000 0.07769 0.07942 2.97470 D10 -0.07376 0.00106 0.00000 0.09754 0.10034 0.02658 D11 -0.48689 0.00135 0.00000 0.07099 0.06963 -0.41726 D12 -2.63227 0.00112 0.00000 0.08168 0.08112 -2.55116 D13 1.66109 0.00026 0.00000 0.03873 0.03807 1.69916 D14 -2.63310 -0.00025 0.00000 0.05846 0.05774 -2.57536 D15 1.50471 -0.00048 0.00000 0.06915 0.06922 1.57394 D16 -0.48511 -0.00133 0.00000 0.02620 0.02618 -0.45893 D17 1.64989 0.00004 0.00000 0.05942 0.05914 1.70903 D18 -0.49548 -0.00019 0.00000 0.07012 0.07062 -0.42486 D19 -2.48531 -0.00104 0.00000 0.02717 0.02758 -2.45773 D20 -3.00135 -0.00001 0.00000 -0.00222 -0.00136 -3.00271 D21 -0.04205 0.00011 0.00000 -0.01145 -0.01074 -0.05279 D22 -1.07386 -0.00007 0.00000 -0.02756 -0.02549 -1.09935 D23 1.88544 0.00004 0.00000 -0.03678 -0.03487 1.85057 D24 0.52157 0.00235 0.00000 0.04362 0.04430 0.56587 D25 -2.80232 0.00247 0.00000 0.03439 0.03492 -2.76739 D26 -2.89949 0.00143 0.00000 0.13006 0.13108 -2.76841 D27 -0.88691 0.00133 0.00000 0.10962 0.11063 -0.77628 D28 1.26920 0.00212 0.00000 0.10926 0.11052 1.37972 D29 -0.73119 -0.00069 0.00000 0.11302 0.11339 -0.61780 D30 1.28139 -0.00079 0.00000 0.09258 0.09294 1.37433 D31 -2.84568 0.00000 0.00000 0.09222 0.09283 -2.75285 D32 1.28628 -0.00018 0.00000 0.11422 0.11401 1.40029 D33 -2.98432 -0.00028 0.00000 0.09377 0.09355 -2.89077 D34 -0.82821 0.00052 0.00000 0.09341 0.09345 -0.73477 D35 -0.46219 0.00495 0.00000 -0.08033 -0.07948 -0.54167 D36 1.41125 0.00361 0.00000 -0.09958 -0.09930 1.31194 D37 -2.20834 0.00272 0.00000 -0.03486 -0.03516 -2.24350 D38 -2.10541 0.00124 0.00000 -0.14583 -0.14480 -2.25021 D39 -0.23198 -0.00010 0.00000 -0.16508 -0.16462 -0.39660 D40 2.43161 -0.00099 0.00000 -0.10036 -0.10048 2.33114 D41 1.42768 0.00293 0.00000 -0.06156 -0.06120 1.36649 D42 -2.98207 0.00159 0.00000 -0.08082 -0.08102 -3.06309 D43 -0.31848 0.00070 0.00000 -0.01609 -0.01687 -0.33535 Item Value Threshold Converged? Maximum Force 0.027422 0.000450 NO RMS Force 0.004746 0.000300 NO Maximum Displacement 0.228246 0.001800 NO RMS Displacement 0.064239 0.001200 NO Predicted change in Energy=-4.207989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543269 -1.339818 0.227113 2 6 0 1.440858 -0.537583 -0.481970 3 6 0 -1.360366 -0.217628 -0.741025 4 6 0 -0.841604 -1.208635 0.079355 5 1 0 0.950881 -2.017775 0.994608 6 1 0 -1.519969 -1.761247 0.743717 7 1 0 -2.441147 -0.020600 -0.764428 8 1 0 2.494668 -0.520604 -0.168306 9 6 0 -0.607257 1.368301 0.364043 10 1 0 -1.374677 2.009454 -0.094282 11 1 0 -0.868351 1.002072 1.369302 12 6 0 0.738157 1.474025 0.008926 13 1 0 0.994338 1.910353 -0.967538 14 1 0 1.518922 1.506053 0.782121 15 1 0 1.262781 -0.243573 -1.527394 16 1 0 -0.818296 0.108173 -1.643928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397155 0.000000 3 C 2.412556 2.831313 0.000000 4 C 1.398898 2.444387 1.387166 0.000000 5 H 1.102189 2.147400 3.405115 2.169193 0.000000 6 H 2.168279 3.430183 2.147717 1.098606 2.496768 7 H 3.410312 3.926450 1.098843 2.163777 4.311469 8 H 2.153004 1.099631 3.909103 3.415470 2.444825 9 C 2.945567 2.922825 2.074492 2.603184 3.780333 10 H 3.872910 3.816404 2.319133 3.266560 4.776241 11 H 2.963396 3.336194 2.486610 2.559670 3.545346 12 C 2.829010 2.186626 2.797841 3.114044 3.634486 13 H 3.492029 2.535262 3.181861 3.767593 4.391139 14 H 3.059234 2.404260 3.685288 3.665446 3.575638 15 H 2.190375 1.100484 2.738603 2.818053 3.099285 16 H 2.729713 2.621245 1.102371 2.168924 3.822501 6 7 8 9 10 6 H 0.000000 7 H 2.480508 0.000000 8 H 4.299801 4.996762 0.000000 9 C 3.281961 2.562351 3.670599 0.000000 10 H 3.865429 2.389053 4.623690 1.100033 0.000000 11 H 2.907215 2.841188 3.999084 1.101290 1.847502 12 C 4.013233 3.597215 2.663698 1.395502 2.182064 13 H 4.767681 3.946186 2.966364 2.152216 2.526782 14 H 4.462240 4.517148 2.441870 2.171267 3.065030 15 H 3.899355 3.788260 1.855104 3.110098 3.753148 16 H 3.112543 1.850337 3.680836 2.380001 2.515121 11 12 13 14 15 11 H 0.000000 12 C 2.157367 0.000000 13 H 3.123364 1.099769 0.000000 14 H 2.509551 1.099295 1.870817 0.000000 15 H 3.805811 2.363398 2.241628 2.908721 0.000000 16 H 3.143425 2.649533 2.644049 3.647241 2.113808 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 1.310327 -0.574840 -0.332539 2 6 0 0.504509 -1.448369 0.402068 3 6 0 0.227670 1.361238 0.616081 4 6 0 1.200706 0.814129 -0.207389 5 1 0 1.972621 -1.005400 -1.101179 6 1 0 1.754404 1.472862 -0.890343 7 1 0 0.046318 2.444990 0.623040 8 1 0 0.468587 -2.507094 0.107111 9 6 0 -1.382707 0.612062 -0.455805 10 1 0 -2.007025 1.396459 -0.003012 11 1 0 -1.025615 0.850418 -1.469960 12 6 0 -1.502998 -0.725343 -0.075932 13 1 0 -1.930473 -0.958275 0.910223 14 1 0 -1.555931 -1.518826 -0.834901 15 1 0 0.226366 -1.248012 1.447802 16 1 0 -0.094292 0.839624 1.532312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804372 3.8367954 2.4750318 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1502374309 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=883444. SCF Done: E(RAM1) = 0.117974100920 A.U. after 14 cycles Convg = 0.3200D-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 0.005785656 0.005295954 -0.009669125 2 6 -0.012098696 -0.000496332 0.007639961 3 6 0.001679609 0.004357590 0.002661686 4 6 0.009228193 0.000463400 -0.001319024 5 1 -0.002659813 0.001741312 0.001815539 6 1 0.000868946 -0.002316512 0.000927840 7 1 -0.000061938 -0.000579694 0.001066613 8 1 -0.000793804 0.000731440 -0.000882907 9 6 0.006393306 0.000240315 -0.005201524 10 1 0.001250812 0.000030581 -0.002793411 11 1 0.000628812 0.001834336 0.000531012 12 6 -0.008853231 -0.008568841 0.003480300 13 1 0.001484626 0.001254781 0.002155356 14 1 -0.000515099 -0.003027156 -0.001718892 15 1 -0.001106995 -0.000513214 0.001612832 16 1 -0.001230383 -0.000447960 -0.000306254 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098696 RMS 0.004009999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014685788 RMS 0.002565159 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09917 -0.00245 0.00981 0.01061 0.01367 Eigenvalues --- 0.01536 0.01780 0.02473 0.02955 0.03091 Eigenvalues --- 0.03362 0.03498 0.03900 0.04416 0.04725 Eigenvalues --- 0.04776 0.05117 0.05557 0.06216 0.06600 Eigenvalues --- 0.07031 0.07474 0.08073 0.09337 0.10079 Eigenvalues --- 0.11703 0.15155 0.17489 0.31043 0.31196 Eigenvalues --- 0.31300 0.31926 0.32627 0.34133 0.36019 Eigenvalues --- 0.38713 0.39619 0.41723 0.43691 0.44219 Eigenvalues --- 0.53433 0.65816 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 -0.59314 -0.55336 -0.19496 -0.16032 0.15575 D6 D25 D24 R14 D38 1 -0.15195 0.14546 0.14478 0.13768 -0.13180 RFO step: Lambda0=1.357727226D-04 Lambda=-5.80148939D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10709307 RMS(Int)= 0.00667132 Iteration 2 RMS(Cart)= 0.00779281 RMS(Int)= 0.00220943 Iteration 3 RMS(Cart)= 0.00002908 RMS(Int)= 0.00220924 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00220924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64024 -0.01469 0.00000 -0.00319 -0.00330 2.63694 R2 2.64353 -0.00836 0.00000 -0.00026 0.00106 2.64459 R3 2.08284 -0.00079 0.00000 0.00068 0.00068 2.08352 R4 2.07800 -0.00100 0.00000 0.00090 0.00090 2.07890 R5 4.13212 -0.00715 0.00000 -0.10129 -0.10138 4.03074 R6 2.07961 -0.00149 0.00000 0.00091 0.00091 2.08052 R7 2.62136 0.00095 0.00000 -0.01151 -0.01005 2.61132 R8 2.07651 -0.00007 0.00000 -0.00077 -0.00077 2.07574 R9 3.92022 -0.00317 0.00000 0.08556 0.08454 4.00476 R10 2.08318 -0.00049 0.00000 -0.00186 -0.00186 2.08132 R11 2.07606 0.00119 0.00000 0.00278 0.00278 2.07884 R12 2.07876 0.00031 0.00000 0.00013 0.00013 2.07889 R13 2.08114 -0.00027 0.00000 -0.00325 -0.00325 2.07789 R14 2.63712 -0.01176 0.00000 -0.00549 -0.00646 2.63065 R15 2.07826 -0.00107 0.00000 0.00227 0.00227 2.08053 R16 2.07737 -0.00166 0.00000 0.00179 0.00179 2.07916 A1 2.12768 -0.00055 0.00000 -0.00073 -0.00191 2.12577 A2 2.05896 0.00273 0.00000 0.00921 0.00889 2.06784 A3 2.09133 -0.00228 0.00000 -0.01440 -0.01483 2.07650 A4 2.07119 -0.00029 0.00000 0.00219 0.00278 2.07396 A5 1.78016 0.00211 0.00000 -0.00363 -0.00752 1.77264 A6 2.13125 -0.00004 0.00000 -0.00814 -0.00855 2.12270 A7 1.80260 -0.00143 0.00000 -0.02061 -0.01779 1.78481 A8 2.00636 0.00027 0.00000 -0.00404 -0.00405 2.00231 A9 1.48618 -0.00065 0.00000 0.04903 0.04920 1.53538 A10 2.10426 0.00072 0.00000 -0.00346 -0.00346 2.10080 A11 1.66630 0.00036 0.00000 0.02771 0.02287 1.68917 A12 2.10789 -0.00108 0.00000 0.00388 0.00495 2.11284 A13 1.80424 -0.00018 0.00000 -0.01136 -0.00741 1.79684 A14 1.99677 0.00008 0.00000 0.00906 0.00830 2.00508 A15 1.60265 0.00038 0.00000 -0.04173 -0.04208 1.56057 A16 2.09403 -0.00006 0.00000 0.00934 0.01012 2.10415 A17 2.09467 -0.00215 0.00000 -0.01134 -0.01218 2.08249 A18 2.07839 0.00220 0.00000 0.00461 0.00429 2.08268 A19 1.54117 0.00112 0.00000 -0.02310 -0.01731 1.52386 A20 1.71727 0.00157 0.00000 -0.06340 -0.06064 1.65663 A21 1.84665 -0.00231 0.00000 0.04647 0.03655 1.88320 A22 1.99187 0.00081 0.00000 0.01936 0.01748 2.00936 A23 2.12047 0.00028 0.00000 -0.01462 -0.01476 2.10571 A24 2.07836 -0.00108 0.00000 0.01154 0.01397 2.09233 A25 1.87262 0.00175 0.00000 0.05018 0.04119 1.91381 A26 1.66172 -0.00033 0.00000 -0.03240 -0.03013 1.63160 A27 1.52724 -0.00202 0.00000 0.02836 0.03297 1.56021 A28 2.07211 -0.00015 0.00000 -0.00137 -0.00013 2.07198 A29 2.10362 0.00094 0.00000 -0.00150 -0.00273 2.10090 A30 2.03476 -0.00062 0.00000 -0.01721 -0.01767 2.01709 D1 2.90356 -0.00050 0.00000 0.03017 0.02797 2.93153 D2 0.93879 -0.00004 0.00000 0.05694 0.05359 0.99238 D3 -0.66335 -0.00059 0.00000 0.00215 0.00128 -0.66207 D4 -0.12823 0.00075 0.00000 0.09326 0.09301 -0.03522 D5 -2.09300 0.00120 0.00000 0.12004 0.11863 -1.97437 D6 2.58805 0.00066 0.00000 0.06524 0.06632 2.65437 D7 -0.05510 -0.00006 0.00000 0.02618 0.02610 -0.02901 D8 -3.00323 -0.00025 0.00000 0.01009 0.01191 -2.99132 D9 2.97470 -0.00102 0.00000 -0.03659 -0.03779 2.93690 D10 0.02658 -0.00121 0.00000 -0.05268 -0.05198 -0.02541 D11 -0.41726 -0.00082 0.00000 -0.19239 -0.19300 -0.61026 D12 -2.55116 -0.00105 0.00000 -0.19237 -0.19189 -2.74305 D13 1.69916 -0.00026 0.00000 -0.17747 -0.17631 1.52285 D14 -2.57536 -0.00080 0.00000 -0.18477 -0.18586 -2.76122 D15 1.57394 -0.00103 0.00000 -0.18476 -0.18476 1.38918 D16 -0.45893 -0.00025 0.00000 -0.16985 -0.16918 -0.62811 D17 1.70903 -0.00091 0.00000 -0.19115 -0.19195 1.51708 D18 -0.42486 -0.00114 0.00000 -0.19113 -0.19084 -0.61571 D19 -2.45773 -0.00036 0.00000 -0.17623 -0.17526 -2.63299 D20 -3.00271 0.00006 0.00000 0.01894 0.02165 -2.98106 D21 -0.05279 -0.00023 0.00000 0.03311 0.03402 -0.01877 D22 -1.09935 0.00030 0.00000 0.02247 0.02673 -1.07262 D23 1.85057 0.00001 0.00000 0.03664 0.03910 1.88968 D24 0.56587 0.00080 0.00000 -0.00910 -0.00806 0.55781 D25 -2.76739 0.00051 0.00000 0.00508 0.00431 -2.76308 D26 -2.76841 -0.00212 0.00000 -0.20989 -0.20952 -2.97793 D27 -0.77628 -0.00108 0.00000 -0.19586 -0.19450 -0.97079 D28 1.37972 -0.00243 0.00000 -0.19394 -0.19342 1.18630 D29 -0.61780 -0.00127 0.00000 -0.20703 -0.20728 -0.82508 D30 1.37433 -0.00024 0.00000 -0.19300 -0.19226 1.18207 D31 -2.75285 -0.00159 0.00000 -0.19108 -0.19118 -2.94403 D32 1.40029 -0.00111 0.00000 -0.21096 -0.21073 1.18956 D33 -2.89077 -0.00008 0.00000 -0.19694 -0.19571 -3.08648 D34 -0.73477 -0.00142 0.00000 -0.19501 -0.19463 -0.92940 D35 -0.54167 0.00029 0.00000 0.21180 0.21461 -0.32706 D36 1.31194 0.00096 0.00000 0.20418 0.20439 1.51633 D37 -2.24350 0.00129 0.00000 0.14573 0.14809 -2.09541 D38 -2.25021 0.00034 0.00000 0.21506 0.21790 -2.03232 D39 -0.39660 0.00101 0.00000 0.20744 0.20767 -0.18893 D40 2.33114 0.00134 0.00000 0.14899 0.15138 2.48252 D41 1.36649 0.00012 0.00000 0.17048 0.17094 1.53743 D42 -3.06309 0.00079 0.00000 0.16286 0.16071 -2.90237 D43 -0.33535 0.00112 0.00000 0.10441 0.10442 -0.23092 Item Value Threshold Converged? Maximum Force 0.014686 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.405138 0.001800 NO RMS Displacement 0.107885 0.001200 NO Predicted change in Energy=-5.788839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567227 -1.334340 0.192496 2 6 0 1.419442 -0.503625 -0.536068 3 6 0 -1.402813 -0.264624 -0.706985 4 6 0 -0.824953 -1.228966 0.096527 5 1 0 1.001548 -1.972775 0.979508 6 1 0 -1.457636 -1.802128 0.790331 7 1 0 -2.485552 -0.084062 -0.666599 8 1 0 2.489429 -0.486501 -0.280973 9 6 0 -0.602831 1.416683 0.305124 10 1 0 -1.270849 2.038963 -0.308671 11 1 0 -1.002493 1.133115 1.289458 12 6 0 0.772873 1.429334 0.092593 13 1 0 1.164440 1.927043 -0.808016 14 1 0 1.467809 1.372141 0.943669 15 1 0 1.187497 -0.202166 -1.569242 16 1 0 -0.910929 0.072876 -1.632837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395409 0.000000 3 C 2.415454 2.837509 0.000000 4 C 1.399457 2.442050 1.381850 0.000000 5 H 1.102552 2.151745 3.397497 2.160789 0.000000 6 H 2.162476 3.423891 2.146830 1.100076 2.472346 7 H 3.408915 3.929638 1.098434 2.156561 4.293806 8 H 2.153570 1.100108 3.921768 3.417439 2.451859 9 C 2.991630 2.912864 2.119229 2.663140 3.810151 10 H 3.874128 3.708656 2.341492 3.323006 4.787195 11 H 3.123409 3.446336 2.469760 2.652175 3.709286 12 C 2.773115 2.132978 2.870963 3.101551 3.523245 13 H 3.463280 2.459091 3.377040 3.838785 4.293059 14 H 2.949635 2.389657 3.693796 3.569337 3.377447 15 H 2.184096 1.100965 2.730768 2.806966 3.108980 16 H 2.738073 2.639296 1.101389 2.166306 3.829699 6 7 8 9 10 6 H 0.000000 7 H 2.476087 0.000000 8 H 4.296265 5.006106 0.000000 9 C 3.365541 2.596368 3.678001 0.000000 10 H 3.999585 2.472014 4.529727 1.100103 0.000000 11 H 3.011966 2.739917 4.157274 1.099570 1.856500 12 C 3.988027 3.672067 2.599334 1.392081 2.170130 13 H 4.830809 4.169770 2.803314 2.150068 2.488474 14 H 4.319459 4.510272 2.449083 2.167319 3.084356 15 H 3.888984 3.784178 1.853513 3.056009 3.557410 16 H 3.112277 1.854099 3.701739 2.378326 2.397594 11 12 13 14 15 11 H 0.000000 12 C 2.161517 0.000000 13 H 3.118543 1.100970 0.000000 14 H 2.505812 1.100244 1.862350 0.000000 15 H 3.840728 2.365460 2.261311 2.978546 0.000000 16 H 3.110032 2.766275 2.902658 3.739634 2.117329 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 1.188136 -0.792207 -0.318996 2 6 0 0.247327 -1.480581 0.447937 3 6 0 0.497585 1.343037 0.574475 4 6 0 1.324276 0.598660 -0.245277 5 1 0 1.718773 -1.339324 -1.115682 6 1 0 1.975117 1.115153 -0.966255 7 1 0 0.502800 2.440088 0.519624 8 1 0 0.040476 -2.535173 0.212804 9 6 0 -1.325725 0.828652 -0.375302 10 1 0 -1.806009 1.601006 0.243586 11 1 0 -1.008727 1.161210 -1.374288 12 6 0 -1.565803 -0.521824 -0.137670 13 1 0 -2.094916 -0.810945 0.783515 14 1 0 -1.653980 -1.227338 -0.977320 15 1 0 0.021722 -1.187164 1.484823 16 1 0 0.109969 0.928063 1.518195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3579130 3.8379064 2.4518692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0241824338 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=883444. SCF Done: E(RAM1) = 0.113934587204 A.U. after 15 cycles Convg = 0.1900D-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 0.005075005 0.007651753 -0.005617400 2 6 -0.009342493 -0.005300312 0.006623721 3 6 0.001009223 0.003002401 0.000570989 4 6 0.007263775 -0.000097232 -0.000834933 5 1 -0.001495729 0.000228841 -0.000136291 6 1 0.000711926 -0.001236593 0.000762633 7 1 0.000098412 0.000145120 0.000545479 8 1 -0.000803954 0.000757569 -0.000494716 9 6 0.006524992 -0.001300549 -0.003660159 10 1 0.000884816 0.000039744 -0.000692403 11 1 0.000478297 0.001090987 0.000029169 12 6 -0.008398913 -0.002064478 0.001590529 13 1 0.000824463 -0.000059206 0.001316485 14 1 -0.000919507 -0.002314108 -0.001041305 15 1 -0.001014878 -0.000225976 0.001284382 16 1 -0.000895436 -0.000317961 -0.000246179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009342493 RMS 0.003216924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013641554 RMS 0.002099831 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09860 0.00194 0.00931 0.01101 0.01389 Eigenvalues --- 0.01599 0.01731 0.02471 0.02933 0.03079 Eigenvalues --- 0.03339 0.03495 0.03914 0.04437 0.04747 Eigenvalues --- 0.04779 0.05148 0.05520 0.06223 0.06614 Eigenvalues --- 0.07055 0.07577 0.08042 0.09457 0.10211 Eigenvalues --- 0.11701 0.15236 0.17860 0.31045 0.31199 Eigenvalues --- 0.31354 0.31939 0.32634 0.34146 0.36046 Eigenvalues --- 0.38714 0.39621 0.41791 0.43767 0.44318 Eigenvalues --- 0.54050 0.66483 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D3 D42 1 0.59488 0.55355 0.19281 0.16151 -0.15995 D6 D24 D25 R14 R2 1 0.14774 -0.14312 -0.14132 -0.14112 0.12214 RFO step: Lambda0=9.674922269D-06 Lambda=-2.54993245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06206849 RMS(Int)= 0.00216521 Iteration 2 RMS(Cart)= 0.00261621 RMS(Int)= 0.00062971 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00062970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 -0.01364 0.00000 -0.03297 -0.03305 2.60389 R2 2.64459 -0.00651 0.00000 -0.00263 -0.00246 2.64213 R3 2.08352 -0.00082 0.00000 -0.00086 -0.00086 2.08266 R4 2.07890 -0.00088 0.00000 -0.00151 -0.00151 2.07739 R5 4.03074 -0.00333 0.00000 -0.01678 -0.01700 4.01374 R6 2.08052 -0.00105 0.00000 -0.00039 -0.00039 2.08013 R7 2.61132 0.00124 0.00000 -0.00367 -0.00342 2.60790 R8 2.07574 -0.00005 0.00000 0.00048 0.00048 2.07621 R9 4.00476 -0.00246 0.00000 -0.02074 -0.02065 3.98411 R10 2.08132 -0.00029 0.00000 -0.00040 -0.00040 2.08093 R11 2.07884 0.00072 0.00000 0.00324 0.00324 2.08208 R12 2.07889 -0.00013 0.00000 0.00023 0.00023 2.07912 R13 2.07789 -0.00043 0.00000 -0.00028 -0.00028 2.07761 R14 2.63065 -0.01001 0.00000 -0.02383 -0.02398 2.60667 R15 2.08053 -0.00081 0.00000 -0.00186 -0.00186 2.07867 R16 2.07916 -0.00127 0.00000 -0.00151 -0.00151 2.07765 A1 2.12577 -0.00047 0.00000 -0.00902 -0.00932 2.11645 A2 2.06784 0.00156 0.00000 0.01824 0.01841 2.08625 A3 2.07650 -0.00109 0.00000 -0.01042 -0.01040 2.06610 A4 2.07396 -0.00045 0.00000 0.01596 0.01565 2.08961 A5 1.77264 0.00148 0.00000 -0.02519 -0.02653 1.74611 A6 2.12270 0.00023 0.00000 -0.00019 -0.00012 2.12258 A7 1.78481 -0.00097 0.00000 -0.01649 -0.01515 1.76966 A8 2.00231 0.00031 0.00000 -0.00281 -0.00292 1.99939 A9 1.53538 -0.00075 0.00000 0.01151 0.01142 1.54679 A10 2.10080 0.00072 0.00000 -0.00158 -0.00156 2.09924 A11 1.68917 -0.00040 0.00000 0.00988 0.00859 1.69775 A12 2.11284 -0.00058 0.00000 0.00248 0.00260 2.11544 A13 1.79684 -0.00029 0.00000 -0.01797 -0.01698 1.77986 A14 2.00508 -0.00017 0.00000 -0.00221 -0.00222 2.00286 A15 1.56057 0.00069 0.00000 0.01156 0.01149 1.57206 A16 2.10415 0.00007 0.00000 0.00758 0.00758 2.11173 A17 2.08249 -0.00149 0.00000 -0.01240 -0.01248 2.07001 A18 2.08268 0.00142 0.00000 0.00450 0.00449 2.08717 A19 1.52386 0.00070 0.00000 0.02884 0.03010 1.55396 A20 1.65663 0.00139 0.00000 -0.02540 -0.02455 1.63208 A21 1.88320 -0.00176 0.00000 0.01042 0.00786 1.89105 A22 2.00936 0.00033 0.00000 -0.00087 -0.00080 2.00856 A23 2.10571 0.00033 0.00000 -0.00420 -0.00459 2.10112 A24 2.09233 -0.00070 0.00000 -0.00060 -0.00016 2.09217 A25 1.91381 0.00104 0.00000 0.02093 0.01817 1.93198 A26 1.63160 -0.00004 0.00000 -0.03048 -0.02965 1.60195 A27 1.56021 -0.00177 0.00000 -0.01595 -0.01461 1.54560 A28 2.07198 -0.00022 0.00000 0.01939 0.01965 2.09163 A29 2.10090 0.00067 0.00000 -0.00073 -0.00043 2.10046 A30 2.01709 -0.00014 0.00000 -0.00904 -0.00963 2.00746 D1 2.93153 -0.00024 0.00000 -0.00264 -0.00362 2.92792 D2 0.99238 0.00015 0.00000 0.02744 0.02614 1.01851 D3 -0.66207 0.00005 0.00000 0.02964 0.02928 -0.63278 D4 -0.03522 -0.00017 0.00000 0.00624 0.00589 -0.02932 D5 -1.97437 0.00022 0.00000 0.03631 0.03565 -1.93873 D6 2.65437 0.00013 0.00000 0.03852 0.03879 2.69316 D7 -0.02901 -0.00019 0.00000 0.00840 0.00818 -0.02083 D8 -2.99132 -0.00036 0.00000 0.00999 0.01038 -2.98094 D9 2.93690 -0.00001 0.00000 0.00226 0.00158 2.93848 D10 -0.02541 -0.00017 0.00000 0.00385 0.00378 -0.02163 D11 -0.61026 -0.00101 0.00000 -0.12044 -0.12053 -0.73079 D12 -2.74305 -0.00106 0.00000 -0.13400 -0.13368 -2.87673 D13 1.52285 -0.00081 0.00000 -0.12341 -0.12337 1.39949 D14 -2.76122 -0.00072 0.00000 -0.12160 -0.12200 -2.88322 D15 1.38918 -0.00077 0.00000 -0.13516 -0.13516 1.25402 D16 -0.62811 -0.00052 0.00000 -0.12457 -0.12484 -0.75295 D17 1.51708 -0.00082 0.00000 -0.12028 -0.12052 1.39656 D18 -0.61571 -0.00086 0.00000 -0.13383 -0.13367 -0.74938 D19 -2.63299 -0.00061 0.00000 -0.12325 -0.12336 -2.75634 D20 -2.98106 0.00024 0.00000 0.01138 0.01214 -2.96892 D21 -0.01877 0.00011 0.00000 0.00807 0.00820 -0.01057 D22 -1.07262 -0.00013 0.00000 -0.00427 -0.00316 -1.07577 D23 1.88968 -0.00026 0.00000 -0.00758 -0.00710 1.88258 D24 0.55781 0.00035 0.00000 0.01576 0.01611 0.57392 D25 -2.76308 0.00022 0.00000 0.01245 0.01217 -2.75092 D26 -2.97793 -0.00106 0.00000 -0.09366 -0.09320 -3.07113 D27 -0.97079 -0.00069 0.00000 -0.09213 -0.09198 -1.06277 D28 1.18630 -0.00141 0.00000 -0.10078 -0.10058 1.08572 D29 -0.82508 -0.00052 0.00000 -0.09714 -0.09686 -0.92194 D30 1.18207 -0.00015 0.00000 -0.09561 -0.09564 1.08642 D31 -2.94403 -0.00086 0.00000 -0.10425 -0.10424 -3.04827 D32 1.18956 -0.00054 0.00000 -0.09829 -0.09806 1.09150 D33 -3.08648 -0.00018 0.00000 -0.09676 -0.09683 3.09987 D34 -0.92940 -0.00089 0.00000 -0.10541 -0.10543 -1.03483 D35 -0.32706 -0.00055 0.00000 0.11937 0.11980 -0.20725 D36 1.51633 -0.00002 0.00000 0.10528 0.10516 1.62149 D37 -2.09541 0.00066 0.00000 0.12574 0.12624 -1.96917 D38 -2.03232 -0.00042 0.00000 0.07888 0.07947 -1.95285 D39 -0.18893 0.00010 0.00000 0.06479 0.06483 -0.12410 D40 2.48252 0.00079 0.00000 0.08525 0.08590 2.56842 D41 1.53743 -0.00039 0.00000 0.09430 0.09424 1.63167 D42 -2.90237 0.00014 0.00000 0.08021 0.07960 -2.82277 D43 -0.23092 0.00082 0.00000 0.10066 0.10068 -0.13025 Item Value Threshold Converged? Maximum Force 0.013642 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.220068 0.001800 NO RMS Displacement 0.062209 0.001200 NO Predicted change in Energy=-1.692756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593206 -1.321534 0.179324 2 6 0 1.407546 -0.498621 -0.567891 3 6 0 -1.404827 -0.273628 -0.690310 4 6 0 -0.799597 -1.220065 0.111229 5 1 0 1.034584 -1.950801 0.969146 6 1 0 -1.405847 -1.787997 0.835008 7 1 0 -2.486070 -0.093693 -0.615173 8 1 0 2.484619 -0.455815 -0.352117 9 6 0 -0.610315 1.430868 0.262779 10 1 0 -1.216101 2.062923 -0.403572 11 1 0 -1.076765 1.191262 1.229084 12 6 0 0.762865 1.398803 0.136000 13 1 0 1.246945 1.914216 -0.706607 14 1 0 1.399240 1.255686 1.021057 15 1 0 1.132202 -0.184766 -1.586394 16 1 0 -0.949478 0.044128 -1.641248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377921 0.000000 3 C 2.417955 2.824013 0.000000 4 C 1.398153 2.419332 1.380041 0.000000 5 H 1.102094 2.147187 3.393734 2.152723 0.000000 6 H 2.154930 3.397911 2.149398 1.101790 2.449531 7 H 3.408923 3.914902 1.098686 2.154197 4.284148 8 H 2.146937 1.099307 3.908369 3.403650 2.466439 9 C 3.005186 2.912852 2.108301 2.661999 3.826269 10 H 3.881740 3.670427 2.361632 3.349105 4.802075 11 H 3.194517 3.500947 2.436719 2.672250 3.794459 12 C 2.725967 2.123981 2.859843 3.049651 3.462342 13 H 3.417942 2.422152 3.437851 3.831567 4.218010 14 H 2.828474 2.366943 3.623585 3.433950 3.227574 15 H 2.168067 1.100757 2.692095 2.772293 3.107924 16 H 2.749434 2.646174 1.101178 2.166062 3.838021 6 7 8 9 10 6 H 0.000000 7 H 2.478017 0.000000 8 H 4.280151 4.990799 0.000000 9 C 3.364730 2.571682 3.676450 0.000000 10 H 4.049650 2.511691 4.476831 1.100225 0.000000 11 H 3.023173 2.653023 4.230427 1.099423 1.856010 12 C 3.917604 3.653408 2.577266 1.379393 2.156038 13 H 4.808353 4.239748 2.697137 2.150058 2.486069 14 H 4.143324 4.426478 2.448038 2.154990 3.085644 15 H 3.856841 3.747460 1.850929 3.010992 3.459147 16 H 3.113968 1.852820 3.702003 2.379790 2.382953 11 12 13 14 15 11 H 0.000000 12 C 2.149917 0.000000 13 H 3.109532 1.099986 0.000000 14 H 2.485563 1.099445 1.855176 0.000000 15 H 3.834044 2.368700 2.278797 2.990821 0.000000 16 H 3.093691 2.815293 3.032335 3.751295 2.094945 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 1.274665 -0.637993 -0.311703 2 6 0 0.453422 -1.416313 0.474709 3 6 0 0.312208 1.402967 0.557013 4 6 0 1.214918 0.758061 -0.263794 5 1 0 1.865511 -1.109802 -1.113518 6 1 0 1.776273 1.336129 -1.015233 7 1 0 0.160648 2.487622 0.469486 8 1 0 0.373229 -2.494988 0.278485 9 6 0 -1.443810 0.642931 -0.328245 10 1 0 -2.036748 1.277182 0.347510 11 1 0 -1.222221 1.086897 -1.309327 12 6 0 -1.446594 -0.728420 -0.179539 13 1 0 -1.948206 -1.184014 0.686943 14 1 0 -1.350031 -1.382609 -1.057885 15 1 0 0.180334 -1.115918 1.497867 16 1 0 0.012362 0.972106 1.525024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787513 3.8903524 2.4779821 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3966742677 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=883444. SCF Done: E(RAM1) = 0.112421564382 A.U. after 13 cycles Convg = 0.9050D-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 -0.002676375 -0.002381788 0.002708590 2 6 0.003252187 0.002080447 -0.002844172 3 6 -0.001085164 0.001618505 -0.000621132 4 6 0.000799391 -0.002915403 0.000910327 5 1 -0.000263042 -0.000196336 0.000061382 6 1 0.000274803 -0.000330037 -0.000065397 7 1 -0.000129891 -0.000179711 0.000200741 8 1 0.000268187 -0.000066741 -0.000471731 9 6 -0.003718775 0.000830694 -0.001105967 10 1 -0.000014900 -0.000300590 -0.000800236 11 1 -0.000308669 0.000587423 0.000438950 12 6 0.004598358 0.001075264 0.000762451 13 1 0.000138354 0.000572523 0.000087808 14 1 -0.000137477 -0.000706736 0.000502890 15 1 -0.000505047 0.000209369 0.000258101 16 1 -0.000491939 0.000103117 -0.000022606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598358 RMS 0.001441491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005021512 RMS 0.000859845 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 24 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09835 0.00035 0.00949 0.01254 0.01406 Eigenvalues --- 0.01621 0.01700 0.02517 0.02970 0.03091 Eigenvalues --- 0.03368 0.03502 0.03922 0.04442 0.04742 Eigenvalues --- 0.04815 0.05140 0.05470 0.06214 0.06628 Eigenvalues --- 0.07056 0.07674 0.08019 0.09578 0.10576 Eigenvalues --- 0.11681 0.15265 0.17983 0.31046 0.31201 Eigenvalues --- 0.31370 0.31958 0.32675 0.34218 0.36345 Eigenvalues --- 0.38721 0.39624 0.41946 0.43969 0.44397 Eigenvalues --- 0.54649 0.67151 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D25 1 0.60050 0.54745 0.18808 -0.15917 -0.15874 D3 D24 D6 R14 R2 1 0.15593 -0.15195 0.14342 -0.14299 0.12415 RFO step: Lambda0=2.281912835D-06 Lambda=-1.76068131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09453828 RMS(Int)= 0.00478245 Iteration 2 RMS(Cart)= 0.00594343 RMS(Int)= 0.00149495 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00149494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60389 0.00502 0.00000 0.02501 0.02564 2.62953 R2 2.64213 0.00001 0.00000 0.00044 0.00172 2.64385 R3 2.08266 0.00005 0.00000 0.00013 0.00013 2.08278 R4 2.07739 0.00017 0.00000 -0.00117 -0.00117 2.07622 R5 4.01374 0.00108 0.00000 0.00409 0.00378 4.01752 R6 2.08013 -0.00005 0.00000 -0.00082 -0.00082 2.07931 R7 2.60790 0.00294 0.00000 0.00973 0.01042 2.61832 R8 2.07621 0.00011 0.00000 0.00092 0.00092 2.07714 R9 3.98411 0.00079 0.00000 0.01020 0.00964 3.99375 R10 2.08093 -0.00015 0.00000 -0.00038 -0.00038 2.08055 R11 2.08208 -0.00002 0.00000 -0.00149 -0.00149 2.08059 R12 2.07912 0.00032 0.00000 0.00138 0.00138 2.08050 R13 2.07761 0.00039 0.00000 0.00097 0.00097 2.07858 R14 2.60667 0.00454 0.00000 0.02464 0.02336 2.63004 R15 2.07867 0.00026 0.00000 -0.00056 -0.00056 2.07812 R16 2.07765 0.00042 0.00000 0.00050 0.00050 2.07815 A1 2.11645 0.00021 0.00000 -0.00020 -0.00159 2.11486 A2 2.08625 0.00022 0.00000 0.00163 0.00229 2.08854 A3 2.06610 -0.00041 0.00000 -0.00026 0.00033 2.06643 A4 2.08961 0.00004 0.00000 0.00306 0.00392 2.09353 A5 1.74611 0.00067 0.00000 0.00048 -0.00244 1.74367 A6 2.12258 -0.00017 0.00000 -0.00836 -0.00880 2.11378 A7 1.76966 0.00002 0.00000 0.00905 0.01067 1.78033 A8 1.99939 0.00007 0.00000 0.00681 0.00670 2.00610 A9 1.54679 -0.00062 0.00000 -0.01401 -0.01356 1.53324 A10 2.09924 -0.00011 0.00000 -0.00418 -0.00371 2.09553 A11 1.69775 0.00107 0.00000 0.04746 0.04449 1.74224 A12 2.11544 -0.00007 0.00000 0.00322 0.00317 2.11861 A13 1.77986 -0.00004 0.00000 -0.00173 -0.00002 1.77984 A14 2.00286 0.00001 0.00000 -0.00684 -0.00714 1.99572 A15 1.57206 -0.00067 0.00000 -0.02820 -0.02795 1.54411 A16 2.11173 -0.00034 0.00000 -0.00304 -0.00436 2.10737 A17 2.07001 -0.00024 0.00000 -0.00405 -0.00360 2.06641 A18 2.08717 0.00057 0.00000 0.00473 0.00537 2.09255 A19 1.55396 -0.00010 0.00000 0.00890 0.01203 1.56599 A20 1.63208 -0.00029 0.00000 -0.03153 -0.02852 1.60356 A21 1.89105 0.00046 0.00000 0.03659 0.02939 1.92044 A22 2.00856 0.00005 0.00000 0.00397 0.00360 2.01216 A23 2.10112 0.00013 0.00000 -0.01437 -0.01392 2.08720 A24 2.09217 -0.00021 0.00000 0.00380 0.00432 2.09649 A25 1.93198 -0.00071 0.00000 -0.01259 -0.01979 1.91220 A26 1.60195 0.00014 0.00000 -0.02581 -0.02321 1.57875 A27 1.54560 0.00053 0.00000 0.04674 0.04980 1.59540 A28 2.09163 0.00001 0.00000 -0.00447 -0.00395 2.08768 A29 2.10046 -0.00008 0.00000 -0.01334 -0.01317 2.08729 A30 2.00746 0.00012 0.00000 0.01625 0.01623 2.02369 D1 2.92792 0.00029 0.00000 0.02553 0.02455 2.95247 D2 1.01851 -0.00020 0.00000 0.01302 0.01166 1.03017 D3 -0.63278 0.00015 0.00000 0.03138 0.03126 -0.60152 D4 -0.02932 0.00023 0.00000 0.01811 0.01785 -0.01148 D5 -1.93873 -0.00026 0.00000 0.00560 0.00495 -1.93377 D6 2.69316 0.00009 0.00000 0.02396 0.02456 2.71772 D7 -0.02083 -0.00002 0.00000 0.03199 0.03217 0.01135 D8 -2.98094 0.00003 0.00000 0.04634 0.04714 -2.93379 D9 2.93848 0.00010 0.00000 0.03952 0.03900 2.97748 D10 -0.02163 0.00015 0.00000 0.05387 0.05397 0.03234 D11 -0.73079 0.00000 0.00000 -0.16214 -0.16112 -0.89191 D12 -2.87673 0.00013 0.00000 -0.14151 -0.14137 -3.01811 D13 1.39949 -0.00001 0.00000 -0.15917 -0.15847 1.24101 D14 -2.88322 -0.00029 0.00000 -0.16872 -0.16817 -3.05139 D15 1.25402 -0.00016 0.00000 -0.14809 -0.14842 1.10559 D16 -0.75295 -0.00030 0.00000 -0.16575 -0.16552 -0.91847 D17 1.39656 -0.00024 0.00000 -0.17333 -0.17279 1.22377 D18 -0.74938 -0.00011 0.00000 -0.15271 -0.15305 -0.90243 D19 -2.75634 -0.00024 0.00000 -0.17036 -0.17015 -2.92649 D20 -2.96892 -0.00001 0.00000 -0.00575 -0.00466 -2.97359 D21 -0.01057 -0.00015 0.00000 -0.02115 -0.02079 -0.03137 D22 -1.07577 0.00061 0.00000 0.02203 0.02371 -1.05206 D23 1.88258 0.00047 0.00000 0.00663 0.00758 1.89016 D24 0.57392 0.00046 0.00000 0.01858 0.01880 0.59272 D25 -2.75092 0.00032 0.00000 0.00317 0.00267 -2.74825 D26 -3.07113 -0.00035 0.00000 -0.17112 -0.17148 3.04057 D27 -1.06277 -0.00031 0.00000 -0.16693 -0.16760 -1.23036 D28 1.08572 -0.00053 0.00000 -0.16593 -0.16726 0.91846 D29 -0.92194 -0.00011 0.00000 -0.16008 -0.15972 -1.08167 D30 1.08642 -0.00007 0.00000 -0.15589 -0.15584 0.93058 D31 -3.04827 -0.00030 0.00000 -0.15489 -0.15550 3.07941 D32 1.09150 -0.00026 0.00000 -0.17391 -0.17343 0.91807 D33 3.09987 -0.00022 0.00000 -0.16973 -0.16954 2.93032 D34 -1.03483 -0.00044 0.00000 -0.16873 -0.16921 -1.20404 D35 -0.20725 0.00073 0.00000 0.19740 0.19729 -0.00996 D36 1.62149 0.00041 0.00000 0.15338 0.15263 1.77412 D37 -1.96917 0.00057 0.00000 0.15352 0.15447 -1.81470 D38 -1.95285 0.00050 0.00000 0.16877 0.16956 -1.78329 D39 -0.12410 0.00018 0.00000 0.12475 0.12490 0.00080 D40 2.56842 0.00034 0.00000 0.12489 0.12674 2.69516 D41 1.63167 0.00057 0.00000 0.18479 0.18376 1.81543 D42 -2.82277 0.00026 0.00000 0.14077 0.13910 -2.68367 D43 -0.13025 0.00042 0.00000 0.14091 0.14094 0.01069 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.344348 0.001800 NO RMS Displacement 0.093929 0.001200 NO Predicted change in Energy=-1.506078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611922 -1.339313 0.152579 2 6 0 1.398616 -0.477276 -0.605211 3 6 0 -1.423061 -0.297473 -0.642678 4 6 0 -0.783972 -1.246130 0.139224 5 1 0 1.086336 -1.995365 0.900434 6 1 0 -1.353481 -1.807467 0.896038 7 1 0 -2.502784 -0.126309 -0.528298 8 1 0 2.485585 -0.445885 -0.448291 9 6 0 -0.608758 1.465318 0.191557 10 1 0 -1.113121 2.059832 -0.585793 11 1 0 -1.177816 1.330519 1.123151 12 6 0 0.780830 1.388789 0.204691 13 1 0 1.361794 1.923342 -0.560852 14 1 0 1.304484 1.182891 1.149545 15 1 0 1.061053 -0.115423 -1.587976 16 1 0 -1.015420 0.010919 -1.617807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.420541 2.827648 0.000000 4 C 1.399064 2.430846 1.385553 0.000000 5 H 1.102162 2.160806 3.400163 2.153798 0.000000 6 H 2.152837 3.405465 2.156981 1.101002 2.447046 7 H 3.411212 3.917910 1.099173 2.157290 4.291437 8 H 2.160989 1.098686 3.916290 3.416953 2.485527 9 C 3.059009 2.904834 2.113403 2.717608 3.918186 10 H 3.882673 3.570170 2.378273 3.400496 4.846763 11 H 3.357555 3.590733 2.414261 2.786099 4.029578 12 C 2.733823 2.125982 2.901491 3.065239 3.468414 13 H 3.422895 2.401310 3.562883 3.891012 4.191360 14 H 2.799124 2.417475 3.583719 3.358949 3.195459 15 H 2.174662 1.100324 2.664123 2.768725 3.118815 16 H 2.757831 2.662941 1.100978 2.172763 3.845009 6 7 8 9 10 6 H 0.000000 7 H 2.485140 0.000000 8 H 4.289469 4.999235 0.000000 9 C 3.429581 2.576587 3.692839 0.000000 10 H 4.148444 2.591077 4.387277 1.100955 0.000000 11 H 3.151094 2.570053 4.364120 1.099938 1.859186 12 C 3.905034 3.689839 2.588166 1.391755 2.159216 13 H 4.838819 4.374596 2.624654 2.158467 2.478802 14 H 4.008900 4.361702 2.569239 2.158239 3.102456 15 H 3.855296 3.718060 1.854016 2.907533 3.234677 16 H 3.120934 1.848814 3.719338 2.356788 2.296224 11 12 13 14 15 11 H 0.000000 12 C 2.164083 0.000000 13 H 3.104339 1.099691 0.000000 14 H 2.486825 1.099707 1.864674 0.000000 15 H 3.801775 2.356869 2.302605 3.039555 0.000000 16 H 3.046403 2.906293 3.228880 3.796539 2.080527 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 1.273255 -0.686691 -0.284393 2 6 0 0.392858 -1.416184 0.508692 3 6 0 0.369367 1.411358 0.515730 4 6 0 1.257251 0.712280 -0.285963 5 1 0 1.879183 -1.204822 -1.045414 6 1 0 1.825653 1.241549 -1.066346 7 1 0 0.254294 2.497560 0.392827 8 1 0 0.297106 -2.501423 0.366571 9 6 0 -1.460060 0.686505 -0.255150 10 1 0 -2.002029 1.231463 0.533134 11 1 0 -1.322707 1.236953 -1.197491 12 6 0 -1.460324 -0.705248 -0.252942 13 1 0 -2.002358 -1.247337 0.535512 14 1 0 -1.312370 -1.249850 -1.196804 15 1 0 0.080202 -1.048348 1.497456 16 1 0 0.068947 1.032137 1.504715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3710870 3.8278278 2.4403118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0079876838 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=883444. SCF Done: E(RAM1) = 0.111972298794 A.U. after 14 cycles Convg = 0.5227D-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 0.002207465 0.006035554 -0.004220572 2 6 -0.006895769 -0.003452764 0.006310425 3 6 0.000963002 -0.000074459 0.002125386 4 6 0.004246027 0.004117853 -0.001660698 5 1 0.000076547 0.000642583 -0.000538461 6 1 -0.000495539 -0.000893314 -0.000867595 7 1 0.000315219 0.000142294 0.000743355 8 1 -0.000485255 -0.000039355 0.000223500 9 6 0.006454829 -0.001309298 -0.001208747 10 1 0.000272698 0.000336768 0.000672049 11 1 0.000674002 -0.000471912 -0.000543697 12 6 -0.008268716 -0.002718960 0.000109886 13 1 0.000364376 -0.000256093 0.000438441 14 1 0.000270675 0.000060517 -0.000862146 15 1 0.000259406 -0.000881705 -0.000383118 16 1 0.000041033 -0.001237708 -0.000338009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008268716 RMS 0.002626568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010480302 RMS 0.001640598 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09755 0.00160 0.00828 0.01177 0.01393 Eigenvalues --- 0.01430 0.01750 0.02520 0.02983 0.03127 Eigenvalues --- 0.03369 0.03521 0.03978 0.04467 0.04749 Eigenvalues --- 0.04919 0.05138 0.05503 0.06233 0.06653 Eigenvalues --- 0.07060 0.07770 0.08175 0.09648 0.10595 Eigenvalues --- 0.11600 0.15370 0.18165 0.31046 0.31203 Eigenvalues --- 0.31394 0.31975 0.32723 0.34233 0.37136 Eigenvalues --- 0.38734 0.39644 0.42019 0.44262 0.44822 Eigenvalues --- 0.55095 0.69396 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.59771 0.54761 0.18372 -0.16781 0.16172 R14 D24 D6 D25 R2 1 -0.14782 -0.14659 0.14485 -0.13970 0.12008 RFO step: Lambda0=6.512771733D-06 Lambda=-6.62689523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01326173 RMS(Int)= 0.00010795 Iteration 2 RMS(Cart)= 0.00010664 RMS(Int)= 0.00003827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 -0.01048 0.00000 -0.01964 -0.01966 2.60987 R2 2.64385 -0.00410 0.00000 -0.00276 -0.00277 2.64108 R3 2.08278 -0.00071 0.00000 -0.00077 -0.00077 2.08202 R4 2.07622 -0.00045 0.00000 0.00031 0.00031 2.07652 R5 4.01752 -0.00275 0.00000 -0.01180 -0.01184 4.00568 R6 2.07931 -0.00003 0.00000 0.00108 0.00108 2.08039 R7 2.61832 -0.00366 0.00000 -0.00554 -0.00554 2.61278 R8 2.07714 -0.00021 0.00000 -0.00060 -0.00060 2.07654 R9 3.99375 -0.00210 0.00000 0.00805 0.00809 4.00184 R10 2.08055 -0.00003 0.00000 -0.00016 -0.00016 2.08039 R11 2.08059 0.00012 0.00000 0.00182 0.00182 2.08241 R12 2.08050 -0.00042 0.00000 -0.00131 -0.00131 2.07919 R13 2.07858 -0.00075 0.00000 -0.00091 -0.00091 2.07768 R14 2.63004 -0.00830 0.00000 -0.01789 -0.01788 2.61216 R15 2.07812 -0.00024 0.00000 0.00116 0.00116 2.07928 R16 2.07815 -0.00062 0.00000 -0.00004 -0.00004 2.07810 A1 2.11486 0.00018 0.00000 -0.00147 -0.00146 2.11340 A2 2.08854 -0.00048 0.00000 -0.00058 -0.00058 2.08796 A3 2.06643 0.00032 0.00000 0.00233 0.00232 2.06875 A4 2.09353 -0.00036 0.00000 0.00149 0.00139 2.09492 A5 1.74367 -0.00041 0.00000 -0.01250 -0.01254 1.73113 A6 2.11378 0.00021 0.00000 0.00223 0.00230 2.11608 A7 1.78033 -0.00007 0.00000 -0.00716 -0.00712 1.77321 A8 2.00610 0.00001 0.00000 -0.00278 -0.00275 2.00334 A9 1.53324 0.00093 0.00000 0.01839 0.01837 1.55161 A10 2.09553 0.00044 0.00000 -0.00006 -0.00017 2.09536 A11 1.74224 -0.00146 0.00000 -0.01073 -0.01078 1.73147 A12 2.11861 -0.00065 0.00000 -0.00303 -0.00299 2.11562 A13 1.77984 0.00016 0.00000 -0.00800 -0.00803 1.77181 A14 1.99572 0.00022 0.00000 0.00675 0.00677 2.00249 A15 1.54411 0.00136 0.00000 0.01072 0.01074 1.55485 A16 2.10737 0.00072 0.00000 0.00745 0.00744 2.11481 A17 2.06641 -0.00002 0.00000 0.00048 0.00042 2.06683 A18 2.09255 -0.00063 0.00000 -0.00481 -0.00490 2.08765 A19 1.56599 0.00034 0.00000 0.00864 0.00863 1.57461 A20 1.60356 0.00036 0.00000 -0.01946 -0.01950 1.58407 A21 1.92044 -0.00063 0.00000 -0.00068 -0.00070 1.91974 A22 2.01216 0.00010 0.00000 -0.00184 -0.00181 2.01035 A23 2.08720 0.00035 0.00000 0.00680 0.00676 2.09396 A24 2.09649 -0.00045 0.00000 -0.00009 -0.00016 2.09634 A25 1.91220 0.00078 0.00000 0.00524 0.00516 1.91735 A26 1.57875 0.00004 0.00000 -0.00629 -0.00629 1.57246 A27 1.59540 -0.00100 0.00000 -0.00711 -0.00708 1.58832 A28 2.08768 -0.00013 0.00000 0.00673 0.00673 2.09441 A29 2.08729 0.00053 0.00000 0.00730 0.00732 2.09461 A30 2.02369 -0.00037 0.00000 -0.01169 -0.01174 2.01195 D1 2.95247 -0.00006 0.00000 -0.00194 -0.00197 2.95049 D2 1.03017 0.00045 0.00000 0.01468 0.01460 1.04477 D3 -0.60152 -0.00045 0.00000 0.00007 0.00004 -0.60148 D4 -0.01148 -0.00018 0.00000 -0.00401 -0.00404 -0.01551 D5 -1.93377 0.00032 0.00000 0.01260 0.01253 -1.92124 D6 2.71772 -0.00057 0.00000 -0.00201 -0.00202 2.71570 D7 0.01135 -0.00018 0.00000 -0.00798 -0.00802 0.00333 D8 -2.93379 -0.00053 0.00000 -0.02538 -0.02543 -2.95922 D9 2.97748 -0.00014 0.00000 -0.00621 -0.00626 2.97123 D10 0.03234 -0.00049 0.00000 -0.02361 -0.02367 0.00867 D11 -0.89191 -0.00062 0.00000 -0.02127 -0.02124 -0.91315 D12 -3.01811 -0.00067 0.00000 -0.02712 -0.02706 -3.04517 D13 1.24101 -0.00028 0.00000 -0.01508 -0.01505 1.22597 D14 -3.05139 -0.00005 0.00000 -0.01570 -0.01576 -3.06716 D15 1.10559 -0.00010 0.00000 -0.02156 -0.02159 1.08401 D16 -0.91847 0.00029 0.00000 -0.00951 -0.00957 -0.92804 D17 1.22377 -0.00025 0.00000 -0.01644 -0.01647 1.20731 D18 -0.90243 -0.00031 0.00000 -0.02229 -0.02229 -0.92471 D19 -2.92649 0.00008 0.00000 -0.01025 -0.01027 -2.93677 D20 -2.97359 0.00027 0.00000 0.02202 0.02205 -2.95154 D21 -0.03137 0.00069 0.00000 0.04030 0.04028 0.00891 D22 -1.05206 -0.00036 0.00000 0.00493 0.00494 -1.04712 D23 1.89016 0.00007 0.00000 0.02321 0.02317 1.91333 D24 0.59272 0.00020 0.00000 0.01034 0.01036 0.60308 D25 -2.74825 0.00063 0.00000 0.02862 0.02860 -2.71965 D26 3.04057 -0.00026 0.00000 -0.00578 -0.00578 3.03480 D27 -1.23036 -0.00014 0.00000 -0.00752 -0.00757 -1.23793 D28 0.91846 -0.00064 0.00000 -0.01669 -0.01667 0.90179 D29 -1.08167 -0.00027 0.00000 -0.01263 -0.01258 -1.09424 D30 0.93058 -0.00016 0.00000 -0.01437 -0.01437 0.91621 D31 3.07941 -0.00066 0.00000 -0.02354 -0.02347 3.05594 D32 0.91807 0.00026 0.00000 -0.00389 -0.00387 0.91421 D33 2.93032 0.00038 0.00000 -0.00563 -0.00566 2.92466 D34 -1.20404 -0.00012 0.00000 -0.01480 -0.01476 -1.21880 D35 -0.00996 -0.00050 0.00000 0.01616 0.01619 0.00623 D36 1.77412 -0.00001 0.00000 0.01503 0.01504 1.78916 D37 -1.81470 -0.00003 0.00000 0.01792 0.01794 -1.79676 D38 -1.78329 -0.00068 0.00000 0.00249 0.00250 -1.78078 D39 0.00080 -0.00019 0.00000 0.00136 0.00135 0.00215 D40 2.69516 -0.00021 0.00000 0.00425 0.00425 2.69941 D41 1.81543 -0.00071 0.00000 -0.00909 -0.00907 1.80636 D42 -2.68367 -0.00022 0.00000 -0.01022 -0.01022 -2.69389 D43 0.01069 -0.00024 0.00000 -0.00733 -0.00733 0.00337 Item Value Threshold Converged? Maximum Force 0.010480 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.050616 0.001800 NO RMS Displacement 0.013281 0.001200 NO Predicted change in Energy=-3.327213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616269 -1.323909 0.154874 2 6 0 1.393567 -0.475523 -0.608962 3 6 0 -1.427028 -0.298572 -0.644386 4 6 0 -0.778422 -1.235252 0.138933 5 1 0 1.093982 -1.968581 0.909895 6 1 0 -1.348929 -1.807503 0.888182 7 1 0 -2.503538 -0.121630 -0.512841 8 1 0 2.480438 -0.435056 -0.452298 9 6 0 -0.603737 1.466648 0.186745 10 1 0 -1.103234 2.068872 -0.586820 11 1 0 -1.181665 1.318848 1.110305 12 6 0 0.775588 1.379216 0.210330 13 1 0 1.373686 1.913385 -0.543074 14 1 0 1.296699 1.158378 1.153187 15 1 0 1.056500 -0.127085 -1.597367 16 1 0 -1.027971 -0.001268 -1.626389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381085 0.000000 3 C 2.421816 2.826361 0.000000 4 C 1.397597 2.419518 1.382623 0.000000 5 H 1.101757 2.150790 3.400031 2.153613 0.000000 6 H 2.152582 3.396601 2.152148 1.101965 2.448312 7 H 3.409474 3.914320 1.098857 2.154295 4.286905 8 H 2.152636 1.098849 3.914564 3.407349 2.475788 9 C 3.045757 2.897309 2.117684 2.707963 3.899486 10 H 3.875275 3.564891 2.390176 3.398448 4.834142 11 H 3.336102 3.578752 2.398998 2.762172 4.003239 12 C 2.708383 2.119715 2.897762 3.042283 3.434896 13 H 3.397188 2.389899 3.570296 3.874353 4.154397 14 H 2.760681 2.405033 3.573886 3.326304 3.142953 15 H 2.167150 1.100894 2.665613 2.758570 3.111089 16 H 2.761485 2.669067 1.100893 2.168259 3.847822 6 7 8 9 10 6 H 0.000000 7 H 2.477530 0.000000 8 H 4.283054 4.994188 0.000000 9 C 3.430364 2.573187 3.679264 0.000000 10 H 4.154790 2.600889 4.373837 1.100260 0.000000 11 H 3.138692 2.541049 4.350736 1.099459 1.857127 12 C 3.889504 3.678068 2.576270 1.382294 2.154308 13 H 4.827643 4.378934 2.597752 2.154625 2.482181 14 H 3.983218 4.342335 2.553008 2.154228 3.101016 15 H 3.845498 3.721572 1.853005 2.911945 3.241587 16 H 3.112647 1.852505 3.724995 2.371119 2.317725 11 12 13 14 15 11 H 0.000000 12 C 2.155096 0.000000 13 H 3.101122 1.100307 0.000000 14 H 2.483924 1.099685 1.858296 0.000000 15 H 3.798894 2.369730 2.318547 3.045596 0.000000 16 H 3.042339 2.920975 3.256904 3.804591 2.088466 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 1.262342 -0.685051 -0.286911 2 6 0 0.401005 -1.407890 0.514961 3 6 0 0.366971 1.418266 0.512817 4 6 0 1.244304 0.712427 -0.289508 5 1 0 1.857664 -1.205065 -1.054404 6 1 0 1.820093 1.242936 -1.064978 7 1 0 0.240111 2.500451 0.370456 8 1 0 0.301068 -2.493361 0.376270 9 6 0 -1.463097 0.674084 -0.249830 10 1 0 -2.014358 1.213957 0.534530 11 1 0 -1.316231 1.231102 -1.186297 12 6 0 -1.445757 -0.708092 -0.255068 13 1 0 -1.984781 -1.268025 0.523779 14 1 0 -1.281724 -1.252561 -1.196319 15 1 0 0.101832 -1.040131 1.508548 16 1 0 0.081716 1.048238 1.509650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767694 3.8630164 2.4582570 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2297728852 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=883444. SCF Done: E(RAM1) = 0.111662365039 A.U. after 12 cycles Convg = 0.5117D-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 -0.000669946 -0.000640369 0.000154500 2 6 0.000631552 0.000714698 -0.000399553 3 6 0.000481371 -0.000456511 0.000497218 4 6 -0.000506339 0.000283242 -0.000201118 5 1 -0.000174996 0.000059775 0.000177950 6 1 0.000074244 -0.000060180 -0.000171226 7 1 -0.000000759 -0.000140688 0.000019369 8 1 0.000040721 -0.000052087 -0.000079326 9 6 -0.000788560 0.000221225 -0.000236652 10 1 0.000009427 0.000060154 -0.000064902 11 1 0.000063032 -0.000012282 0.000233648 12 6 0.000739160 0.000045798 -0.000048089 13 1 -0.000008282 -0.000009479 0.000038097 14 1 0.000021566 -0.000032985 -0.000061400 15 1 0.000152723 0.000019390 0.000042828 16 1 -0.000064913 0.000000299 0.000098657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788560 RMS 0.000307619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001065113 RMS 0.000184517 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09876 -0.00147 0.00932 0.01078 0.01337 Eigenvalues --- 0.01431 0.01850 0.02518 0.02973 0.03072 Eigenvalues --- 0.03370 0.03527 0.03992 0.04466 0.04751 Eigenvalues --- 0.04936 0.05118 0.05555 0.06246 0.06647 Eigenvalues --- 0.07059 0.07806 0.08334 0.09662 0.10597 Eigenvalues --- 0.11546 0.15384 0.18155 0.31046 0.31204 Eigenvalues --- 0.31403 0.31984 0.32728 0.34246 0.37309 Eigenvalues --- 0.38736 0.39648 0.42045 0.44295 0.44961 Eigenvalues --- 0.55835 0.69684 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.58999 0.55577 0.18603 -0.16752 0.15721 D24 R14 D25 D6 R2 1 -0.14863 -0.14721 -0.14660 0.14610 0.11708 RFO step: Lambda0=8.526319396D-08 Lambda=-1.47141821D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08150438 RMS(Int)= 0.00344744 Iteration 2 RMS(Cart)= 0.00431501 RMS(Int)= 0.00118549 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00118549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60987 0.00107 0.00000 0.01609 0.01677 2.62664 R2 2.64108 -0.00006 0.00000 -0.00364 -0.00288 2.63820 R3 2.08202 0.00001 0.00000 -0.00220 -0.00220 2.07982 R4 2.07652 0.00003 0.00000 0.00093 0.00093 2.07745 R5 4.00568 0.00000 0.00000 -0.04753 -0.04757 3.95811 R6 2.08039 -0.00008 0.00000 -0.00123 -0.00123 2.07916 R7 2.61278 -0.00068 0.00000 -0.00949 -0.00937 2.60341 R8 2.07654 -0.00002 0.00000 0.00017 0.00017 2.07671 R9 4.00184 0.00021 0.00000 0.07115 0.07064 4.07249 R10 2.08039 -0.00011 0.00000 -0.00291 -0.00291 2.07748 R11 2.08241 -0.00012 0.00000 -0.00123 -0.00123 2.08118 R12 2.07919 0.00007 0.00000 -0.00128 -0.00128 2.07791 R13 2.07768 0.00016 0.00000 0.00119 0.00119 2.07887 R14 2.61216 0.00078 0.00000 0.00799 0.00726 2.61942 R15 2.07928 -0.00004 0.00000 -0.00033 -0.00033 2.07895 R16 2.07810 -0.00004 0.00000 0.00014 0.00014 2.07824 A1 2.11340 0.00010 0.00000 0.00064 0.00051 2.11391 A2 2.08796 0.00015 0.00000 0.01481 0.01487 2.10283 A3 2.06875 -0.00025 0.00000 -0.01402 -0.01410 2.05464 A4 2.09492 0.00012 0.00000 -0.00286 -0.00270 2.09222 A5 1.73113 -0.00002 0.00000 0.00733 0.00534 1.73647 A6 2.11608 -0.00008 0.00000 -0.00011 -0.00021 2.11588 A7 1.77321 0.00005 0.00000 -0.01231 -0.01079 1.76242 A8 2.00334 -0.00006 0.00000 -0.00515 -0.00522 1.99813 A9 1.55161 0.00000 0.00000 0.02601 0.02595 1.57756 A10 2.09536 -0.00016 0.00000 -0.01463 -0.01429 2.08107 A11 1.73147 0.00031 0.00000 0.03239 0.02969 1.76116 A12 2.11562 0.00006 0.00000 0.00817 0.00851 2.12414 A13 1.77181 0.00003 0.00000 -0.00200 0.00004 1.77184 A14 2.00249 0.00004 0.00000 0.01202 0.01162 2.01411 A15 1.55485 -0.00020 0.00000 -0.04549 -0.04533 1.50953 A16 2.11481 0.00003 0.00000 0.00846 0.00743 2.12224 A17 2.06683 -0.00005 0.00000 -0.00999 -0.01028 2.05656 A18 2.08765 0.00002 0.00000 0.01001 0.00991 2.09755 A19 1.57461 0.00013 0.00000 0.01415 0.01624 1.59085 A20 1.58407 0.00001 0.00000 -0.05516 -0.05254 1.53153 A21 1.91974 -0.00008 0.00000 0.00644 0.00068 1.92042 A22 2.01035 0.00007 0.00000 0.01335 0.01308 2.02343 A23 2.09396 0.00001 0.00000 -0.00127 -0.00099 2.09297 A24 2.09634 -0.00010 0.00000 0.00314 0.00296 2.09930 A25 1.91735 -0.00003 0.00000 -0.00609 -0.01140 1.90595 A26 1.57246 -0.00007 0.00000 -0.01374 -0.01123 1.56123 A27 1.58832 0.00007 0.00000 0.03844 0.04036 1.62868 A28 2.09441 0.00014 0.00000 0.00486 0.00497 2.09939 A29 2.09461 -0.00011 0.00000 -0.00649 -0.00600 2.08861 A30 2.01195 -0.00002 0.00000 -0.00640 -0.00663 2.00531 D1 2.95049 0.00004 0.00000 -0.00494 -0.00601 2.94448 D2 1.04477 -0.00005 0.00000 0.00616 0.00451 1.04928 D3 -0.60148 -0.00003 0.00000 -0.02925 -0.02966 -0.63114 D4 -0.01551 0.00010 0.00000 -0.01309 -0.01337 -0.02889 D5 -1.92124 0.00001 0.00000 -0.00198 -0.00285 -1.92409 D6 2.71570 0.00004 0.00000 -0.03740 -0.03702 2.67868 D7 0.00333 -0.00003 0.00000 0.02918 0.02910 0.03244 D8 -2.95922 -0.00006 0.00000 -0.02589 -0.02478 -2.98400 D9 2.97123 -0.00006 0.00000 0.04005 0.03907 3.01030 D10 0.00867 -0.00008 0.00000 -0.01501 -0.01481 -0.00614 D11 -0.91315 0.00025 0.00000 -0.12960 -0.12967 -1.04282 D12 -3.04517 0.00013 0.00000 -0.12762 -0.12790 3.11012 D13 1.22597 0.00015 0.00000 -0.12133 -0.12135 1.10461 D14 -3.06716 0.00011 0.00000 -0.12507 -0.12510 3.09093 D15 1.08401 -0.00001 0.00000 -0.12309 -0.12333 0.96068 D16 -0.92804 0.00001 0.00000 -0.11679 -0.11678 -1.04482 D17 1.20731 0.00017 0.00000 -0.12453 -0.12447 1.08284 D18 -0.92471 0.00005 0.00000 -0.12255 -0.12270 -1.04741 D19 -2.93677 0.00007 0.00000 -0.11625 -0.11614 -3.05291 D20 -2.95154 -0.00008 0.00000 0.03071 0.03190 -2.91964 D21 0.00891 -0.00007 0.00000 0.08440 0.08500 0.09391 D22 -1.04712 0.00010 0.00000 0.04450 0.04617 -1.00095 D23 1.91333 0.00012 0.00000 0.09819 0.09926 2.01259 D24 0.60308 0.00007 0.00000 0.01229 0.01251 0.61559 D25 -2.71965 0.00009 0.00000 0.06598 0.06560 -2.65405 D26 3.03480 0.00003 0.00000 -0.15836 -0.15851 2.87629 D27 -1.23793 0.00010 0.00000 -0.14535 -0.14593 -1.38387 D28 0.90179 -0.00002 0.00000 -0.16461 -0.16473 0.73707 D29 -1.09424 -0.00002 0.00000 -0.16333 -0.16320 -1.25745 D30 0.91621 0.00005 0.00000 -0.15032 -0.15063 0.76558 D31 3.05594 -0.00007 0.00000 -0.16958 -0.16942 2.88652 D32 0.91421 -0.00001 0.00000 -0.16107 -0.16071 0.75350 D33 2.92466 0.00006 0.00000 -0.14806 -0.14813 2.77653 D34 -1.21880 -0.00006 0.00000 -0.16732 -0.16692 -1.38572 D35 0.00623 0.00016 0.00000 0.17419 0.17353 0.17976 D36 1.78916 0.00012 0.00000 0.15527 0.15427 1.94343 D37 -1.79676 0.00014 0.00000 0.13314 0.13346 -1.66330 D38 -1.78078 0.00004 0.00000 0.15270 0.15311 -1.62767 D39 0.00215 0.00000 0.00000 0.13378 0.13385 0.13600 D40 2.69941 0.00003 0.00000 0.11165 0.11304 2.81245 D41 1.80636 0.00007 0.00000 0.11050 0.10946 1.91582 D42 -2.69389 0.00003 0.00000 0.09158 0.09020 -2.60370 D43 0.00337 0.00006 0.00000 0.06945 0.06939 0.07275 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.285308 0.001800 NO RMS Displacement 0.081158 0.001200 NO Predicted change in Energy=-4.607793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626118 -1.325012 0.134128 2 6 0 1.378903 -0.439507 -0.628225 3 6 0 -1.455113 -0.325447 -0.595032 4 6 0 -0.767735 -1.250562 0.159710 5 1 0 1.116123 -1.998825 0.853279 6 1 0 -1.302563 -1.873872 0.893421 7 1 0 -2.522019 -0.154997 -0.394173 8 1 0 2.468956 -0.391134 -0.494072 9 6 0 -0.583881 1.511749 0.119094 10 1 0 -0.994253 2.065296 -0.737798 11 1 0 -1.240109 1.430542 0.998279 12 6 0 0.787814 1.365461 0.254849 13 1 0 1.472452 1.905587 -0.415846 14 1 0 1.212662 1.099500 1.233743 15 1 0 1.023833 -0.085304 -1.607511 16 1 0 -1.108979 -0.022507 -1.593529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389959 0.000000 3 C 2.421223 2.836504 0.000000 4 C 1.396074 2.426254 1.377665 0.000000 5 H 1.100595 2.166883 3.392499 2.142395 0.000000 6 H 2.144198 3.400451 2.153226 1.101312 2.422244 7 H 3.399824 3.918280 1.098948 2.141159 4.265199 8 H 2.159355 1.099341 3.925916 3.412069 2.496033 9 C 3.084078 2.866776 2.155066 2.768721 3.969027 10 H 3.857466 3.452233 2.438940 3.442636 4.847916 11 H 3.438406 3.605804 2.380833 2.848623 4.163342 12 C 2.698029 2.094544 2.934653 3.045055 3.432831 13 H 3.384600 2.356548 3.685140 3.912924 4.120932 14 H 2.726067 2.421384 3.534390 3.255504 3.123089 15 H 2.174479 1.100244 2.688486 2.773196 3.118584 16 H 2.773423 2.700974 1.099353 2.167582 3.852763 6 7 8 9 10 6 H 0.000000 7 H 2.469718 0.000000 8 H 4.283457 4.997556 0.000000 9 C 3.546621 2.607271 3.649212 0.000000 10 H 4.274690 2.716956 4.252912 1.099583 0.000000 11 H 3.306667 2.469038 4.393493 1.100089 1.864757 12 C 3.907778 3.699732 2.544159 1.386138 2.156590 13 H 4.868182 4.494694 2.504808 2.160966 2.492748 14 H 3.909362 4.262829 2.604920 2.154056 3.112910 15 H 3.855614 3.748348 1.849772 2.848946 3.074761 16 H 3.106436 1.858141 3.761158 2.358548 2.259283 11 12 13 14 15 11 H 0.000000 12 C 2.160879 0.000000 13 H 3.095707 1.100135 0.000000 14 H 2.486185 1.099756 1.854295 0.000000 15 H 3.770062 2.372511 2.363254 3.084176 0.000000 16 H 2.974225 2.990114 3.430491 3.826537 2.133783 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 1.175275 -0.841885 -0.255255 2 6 0 0.193216 -1.424879 0.536997 3 6 0 0.564300 1.386411 0.468436 4 6 0 1.339481 0.543845 -0.297813 5 1 0 1.737530 -1.446660 -0.982871 6 1 0 2.026746 0.957246 -1.052568 7 1 0 0.573763 2.464828 0.257219 8 1 0 -0.043993 -2.491774 0.418590 9 6 0 -1.411770 0.835834 -0.192112 10 1 0 -1.865779 1.342855 0.671536 11 1 0 -1.241309 1.460259 -1.081625 12 6 0 -1.505404 -0.541865 -0.312762 13 1 0 -2.137884 -1.117682 0.379120 14 1 0 -1.340142 -1.015066 -1.291655 15 1 0 -0.070876 -1.005318 1.519218 16 1 0 0.231360 1.106551 1.478093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3907199 3.8173640 2.4312170 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0216092042 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=883444. SCF Done: E(RAM1) = 0.112535092333 A.U. after 15 cycles Convg = 0.1450D-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 0.003505150 0.004541011 -0.004816397 2 6 -0.002936032 -0.004790315 0.005580408 3 6 -0.002061578 0.003676705 -0.000207208 4 6 0.002406004 -0.003694100 -0.001245003 5 1 0.001978320 0.001042714 0.000321320 6 1 -0.001028312 0.001497785 0.001558574 7 1 -0.000332945 0.000494263 -0.001488081 8 1 -0.000066634 -0.000881701 0.000084865 9 6 0.003199534 -0.003499331 0.001313938 10 1 -0.000152999 0.000490877 0.001040503 11 1 0.000583417 0.000295828 -0.000728947 12 6 -0.003994482 0.000149090 -0.000807176 13 1 -0.000366724 0.000052310 -0.000955934 14 1 -0.000005344 0.000316939 0.000359699 15 1 -0.001050820 0.000327419 0.000235790 16 1 0.000323447 -0.000019495 -0.000246353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580408 RMS 0.002129458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008371890 RMS 0.001255255 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09867 0.00170 0.00881 0.01139 0.01425 Eigenvalues --- 0.01590 0.01864 0.02580 0.02960 0.03094 Eigenvalues --- 0.03370 0.03533 0.03989 0.04448 0.04790 Eigenvalues --- 0.04927 0.05121 0.05538 0.06277 0.06650 Eigenvalues --- 0.07085 0.07801 0.08518 0.10051 0.10503 Eigenvalues --- 0.11668 0.15354 0.18158 0.31047 0.31205 Eigenvalues --- 0.31409 0.31997 0.32743 0.34249 0.37591 Eigenvalues --- 0.38758 0.39666 0.42067 0.44377 0.45155 Eigenvalues --- 0.56236 0.69935 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.58881 0.55752 0.18542 -0.16910 0.15385 D24 D25 R14 D6 R2 1 -0.15063 -0.14726 -0.14587 0.14295 0.11700 RFO step: Lambda0=7.737538910D-08 Lambda=-1.28874997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04941339 RMS(Int)= 0.00126821 Iteration 2 RMS(Cart)= 0.00157675 RMS(Int)= 0.00043687 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00043687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62664 -0.00837 0.00000 -0.01646 -0.01615 2.61049 R2 2.63820 0.00134 0.00000 0.00248 0.00274 2.64094 R3 2.07982 0.00045 0.00000 0.00251 0.00251 2.08233 R4 2.07745 -0.00009 0.00000 -0.00074 -0.00074 2.07672 R5 3.95811 -0.00038 0.00000 0.03409 0.03407 3.99218 R6 2.07916 0.00023 0.00000 0.00131 0.00131 2.08047 R7 2.60341 0.00312 0.00000 0.00702 0.00698 2.61039 R8 2.07671 0.00013 0.00000 -0.00007 -0.00007 2.07664 R9 4.07249 -0.00175 0.00000 -0.05110 -0.05126 4.02123 R10 2.07748 0.00032 0.00000 0.00221 0.00221 2.07968 R11 2.08118 0.00069 0.00000 0.00122 0.00122 2.08239 R12 2.07791 -0.00051 0.00000 0.00091 0.00091 2.07882 R13 2.07887 -0.00095 0.00000 -0.00129 -0.00129 2.07758 R14 2.61942 -0.00436 0.00000 -0.00621 -0.00646 2.61296 R15 2.07895 0.00038 0.00000 0.00069 0.00069 2.07964 R16 2.07824 0.00024 0.00000 0.00012 0.00012 2.07835 A1 2.11391 0.00026 0.00000 0.00020 0.00027 2.11418 A2 2.10283 -0.00228 0.00000 -0.01438 -0.01444 2.08839 A3 2.05464 0.00197 0.00000 0.01239 0.01226 2.06690 A4 2.09222 -0.00053 0.00000 0.00353 0.00353 2.09575 A5 1.73647 0.00002 0.00000 -0.00720 -0.00796 1.72851 A6 2.11588 0.00000 0.00000 -0.00165 -0.00171 2.11417 A7 1.76242 0.00045 0.00000 0.01202 0.01261 1.77503 A8 1.99813 0.00049 0.00000 0.00423 0.00425 2.00237 A9 1.57756 -0.00030 0.00000 -0.01977 -0.01983 1.55772 A10 2.08107 0.00112 0.00000 0.01064 0.01078 2.09185 A11 1.76116 -0.00189 0.00000 -0.01792 -0.01880 1.74236 A12 2.12414 -0.00039 0.00000 -0.00547 -0.00539 2.11875 A13 1.77184 0.00034 0.00000 0.00028 0.00101 1.77285 A14 2.01411 -0.00056 0.00000 -0.01039 -0.01056 2.00355 A15 1.50953 0.00108 0.00000 0.03117 0.03120 1.54073 A16 2.12224 -0.00021 0.00000 -0.00397 -0.00452 2.11773 A17 2.05656 0.00120 0.00000 0.00930 0.00904 2.06559 A18 2.09755 -0.00110 0.00000 -0.01027 -0.01042 2.08714 A19 1.59085 -0.00058 0.00000 -0.00919 -0.00848 1.58237 A20 1.53153 0.00055 0.00000 0.03449 0.03541 1.56694 A21 1.92042 0.00050 0.00000 0.00450 0.00243 1.92285 A22 2.02343 -0.00019 0.00000 -0.00954 -0.00970 2.01373 A23 2.09297 -0.00004 0.00000 -0.00166 -0.00153 2.09145 A24 2.09930 0.00003 0.00000 -0.00078 -0.00107 2.09824 A25 1.90595 0.00068 0.00000 0.00928 0.00737 1.91332 A26 1.56123 0.00033 0.00000 0.00267 0.00362 1.56485 A27 1.62868 -0.00074 0.00000 -0.02520 -0.02455 1.60413 A28 2.09939 -0.00080 0.00000 -0.00361 -0.00362 2.09576 A29 2.08861 0.00034 0.00000 0.00365 0.00392 2.09253 A30 2.00531 0.00034 0.00000 0.00580 0.00566 2.01097 D1 2.94448 0.00037 0.00000 0.01321 0.01282 2.95730 D2 1.04928 0.00001 0.00000 0.00211 0.00152 1.05080 D3 -0.63114 0.00037 0.00000 0.03061 0.03046 -0.60067 D4 -0.02889 0.00051 0.00000 0.02468 0.02454 -0.00435 D5 -1.92409 0.00016 0.00000 0.01358 0.01325 -1.91084 D6 2.67868 0.00051 0.00000 0.04208 0.04219 2.72087 D7 0.03244 -0.00022 0.00000 -0.02219 -0.02223 0.01020 D8 -2.98400 0.00080 0.00000 0.02361 0.02414 -2.95987 D9 3.01030 -0.00075 0.00000 -0.03582 -0.03629 2.97400 D10 -0.00614 0.00027 0.00000 0.00997 0.01008 0.00394 D11 -1.04282 -0.00058 0.00000 0.07456 0.07439 -0.96843 D12 3.11012 0.00000 0.00000 0.07545 0.07527 -3.09780 D13 1.10461 -0.00035 0.00000 0.06990 0.06975 1.17436 D14 3.09093 -0.00017 0.00000 0.06932 0.06925 -3.12301 D15 0.96068 0.00042 0.00000 0.07021 0.07012 1.03081 D16 -1.04482 0.00007 0.00000 0.06465 0.06461 -0.98021 D17 1.08284 -0.00065 0.00000 0.06810 0.06813 1.15096 D18 -1.04741 -0.00006 0.00000 0.06900 0.06900 -0.97841 D19 -3.05291 -0.00041 0.00000 0.06344 0.06348 -2.98943 D20 -2.91964 0.00025 0.00000 -0.02190 -0.02153 -2.94117 D21 0.09391 -0.00063 0.00000 -0.06736 -0.06709 0.02682 D22 -1.00095 -0.00014 0.00000 -0.02913 -0.02858 -1.02953 D23 2.01259 -0.00102 0.00000 -0.07459 -0.07413 1.93846 D24 0.61559 -0.00012 0.00000 -0.00429 -0.00427 0.61132 D25 -2.65405 -0.00100 0.00000 -0.04976 -0.04982 -2.70387 D26 2.87629 -0.00014 0.00000 0.09402 0.09390 2.97019 D27 -1.38387 -0.00031 0.00000 0.08490 0.08459 -1.29927 D28 0.73707 0.00003 0.00000 0.09878 0.09873 0.83579 D29 -1.25745 0.00050 0.00000 0.09903 0.09905 -1.15840 D30 0.76558 0.00033 0.00000 0.08991 0.08974 0.85532 D31 2.88652 0.00067 0.00000 0.10379 0.10387 2.99039 D32 0.75350 0.00015 0.00000 0.09455 0.09467 0.84817 D33 2.77653 -0.00003 0.00000 0.08543 0.08536 2.86189 D34 -1.38572 0.00032 0.00000 0.09931 0.09949 -1.28623 D35 0.17976 -0.00132 0.00000 -0.10274 -0.10305 0.07671 D36 1.94343 -0.00083 0.00000 -0.09495 -0.09535 1.84808 D37 -1.66330 -0.00104 0.00000 -0.07920 -0.07913 -1.74243 D38 -1.62767 -0.00091 0.00000 -0.09334 -0.09322 -1.72089 D39 0.13600 -0.00042 0.00000 -0.08554 -0.08552 0.05047 D40 2.81245 -0.00062 0.00000 -0.06979 -0.06930 2.74315 D41 1.91582 -0.00029 0.00000 -0.05710 -0.05752 1.85830 D42 -2.60370 0.00020 0.00000 -0.04931 -0.04983 -2.65352 D43 0.07275 0.00000 0.00000 -0.03356 -0.03360 0.03915 Item Value Threshold Converged? Maximum Force 0.008372 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.173480 0.001800 NO RMS Displacement 0.049466 0.001200 NO Predicted change in Energy=-7.774487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622714 -1.322998 0.145190 2 6 0 1.388562 -0.464256 -0.619226 3 6 0 -1.437324 -0.308506 -0.626976 4 6 0 -0.772417 -1.241258 0.145054 5 1 0 1.110188 -1.969451 0.892654 6 1 0 -1.330793 -1.823938 0.895391 7 1 0 -2.511293 -0.135244 -0.471479 8 1 0 2.477730 -0.424316 -0.478464 9 6 0 -0.597566 1.480713 0.161466 10 1 0 -1.059019 2.068259 -0.645996 11 1 0 -1.209089 1.363415 1.067543 12 6 0 0.778975 1.370705 0.231820 13 1 0 1.412831 1.908294 -0.489515 14 1 0 1.261246 1.128646 1.190163 15 1 0 1.037693 -0.109147 -1.600479 16 1 0 -1.060231 -0.009952 -1.616830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381410 0.000000 3 C 2.422642 2.830186 0.000000 4 C 1.397524 2.420267 1.381361 0.000000 5 H 1.101923 2.151485 3.399681 2.152527 0.000000 6 H 2.151728 3.396718 2.150694 1.101955 2.445316 7 H 3.407792 3.916498 1.098913 2.151063 4.282558 8 H 2.153522 1.098952 3.919581 3.408758 2.477414 9 C 3.057801 2.887402 2.127942 2.727631 3.918506 10 H 3.867147 3.522073 2.406758 3.414792 4.834874 11 H 3.379801 3.596299 2.391402 2.797498 4.064189 12 C 2.699622 2.112572 2.910200 3.039194 3.420972 13 H 3.386500 2.376217 3.613375 3.885572 4.127820 14 H 2.740483 2.414008 3.556639 3.293097 3.116013 15 H 2.166334 1.100939 2.667051 2.757727 3.111543 16 H 2.767871 2.682945 1.100521 2.168683 3.853293 6 7 8 9 10 6 H 0.000000 7 H 2.472570 0.000000 8 H 4.283838 4.997396 0.000000 9 C 3.463667 2.583465 3.673703 0.000000 10 H 4.195108 2.644803 4.330080 1.100066 0.000000 11 H 3.194318 2.512032 4.379356 1.099407 1.858909 12 C 3.885511 3.686242 2.571454 1.382720 2.152990 13 H 4.834769 4.424378 2.564216 2.155991 2.481958 14 H 3.939963 4.311673 2.583765 2.153451 3.104510 15 H 3.844425 3.724329 1.852553 2.882044 3.169911 16 H 3.110467 1.852865 3.739618 2.366110 2.293792 11 12 13 14 15 11 H 0.000000 12 C 2.156591 0.000000 13 H 3.097706 1.100500 0.000000 14 H 2.484493 1.099818 1.857995 0.000000 15 H 3.786134 2.369434 2.333460 3.061011 0.000000 16 H 3.018966 2.950661 3.326641 3.816395 2.100332 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 1.237944 -0.732734 -0.275830 2 6 0 0.342485 -1.413887 0.525717 3 6 0 0.424499 1.414949 0.495503 4 6 0 1.273491 0.664216 -0.294287 5 1 0 1.817434 -1.282249 -1.035079 6 1 0 1.877046 1.162086 -1.070271 7 1 0 0.337074 2.497670 0.329123 8 1 0 0.206975 -2.497491 0.402693 9 6 0 -1.452723 0.719139 -0.225627 10 1 0 -1.973836 1.238516 0.592196 11 1 0 -1.313122 1.307229 -1.143972 12 6 0 -1.460764 -0.662547 -0.278484 13 1 0 -2.026649 -1.239785 0.468289 14 1 0 -1.290239 -1.175442 -1.236324 15 1 0 0.049069 -1.022105 1.511862 16 1 0 0.126656 1.076757 1.499526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776267 3.8549407 2.4515705 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1850560945 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=883444. SCF Done: E(RAM1) = 0.111750841697 A.U. after 14 cycles Convg = 0.6761D-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 -0.000219705 -0.000402833 0.000327181 2 6 0.000436103 -0.000060773 -0.000442395 3 6 0.000011404 -0.000031806 -0.000096854 4 6 -0.000289222 -0.000117870 -0.000089689 5 1 -0.000076485 0.000040382 -0.000012546 6 1 0.000052009 0.000153918 0.000185462 7 1 -0.000040227 0.000055329 -0.000247497 8 1 -0.000034544 -0.000024802 0.000115594 9 6 0.000197897 -0.000147057 0.000223834 10 1 -0.000206919 0.000132643 0.000224754 11 1 0.000105340 -0.000177944 0.000051706 12 6 -0.000174317 0.000539396 -0.000034649 13 1 -0.000131050 -0.000153422 -0.000147776 14 1 0.000088495 0.000109380 -0.000077123 15 1 0.000091705 0.000130017 -0.000019022 16 1 0.000189516 -0.000044558 0.000039021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539396 RMS 0.000189077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000565340 RMS 0.000101118 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09888 0.00165 0.00939 0.01178 0.01426 Eigenvalues --- 0.01608 0.01847 0.02564 0.02956 0.03085 Eigenvalues --- 0.03377 0.03533 0.03990 0.04439 0.04781 Eigenvalues --- 0.04920 0.05111 0.05586 0.06264 0.06648 Eigenvalues --- 0.07088 0.07818 0.08500 0.10024 0.10545 Eigenvalues --- 0.11726 0.15370 0.18210 0.31048 0.31204 Eigenvalues --- 0.31423 0.32002 0.32743 0.34250 0.37633 Eigenvalues --- 0.38762 0.39671 0.42068 0.44401 0.45199 Eigenvalues --- 0.56404 0.70180 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.58887 0.55838 0.18373 -0.16940 0.15535 D24 R14 D6 D25 R2 1 -0.14853 -0.14629 0.14614 -0.14605 0.11772 RFO step: Lambda0=6.980957656D-07 Lambda=-1.91034751D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03447890 RMS(Int)= 0.00063489 Iteration 2 RMS(Cart)= 0.00079030 RMS(Int)= 0.00020969 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00057 0.00000 0.00368 0.00380 2.61428 R2 2.64094 0.00008 0.00000 -0.00083 -0.00070 2.64024 R3 2.08233 -0.00007 0.00000 -0.00080 -0.00080 2.08154 R4 2.07672 -0.00002 0.00000 -0.00044 -0.00044 2.07628 R5 3.99218 0.00029 0.00000 0.01469 0.01467 4.00685 R6 2.08047 0.00003 0.00000 -0.00043 -0.00043 2.08004 R7 2.61039 0.00000 0.00000 0.00214 0.00216 2.61256 R8 2.07664 0.00001 0.00000 0.00008 0.00008 2.07673 R9 4.02123 0.00010 0.00000 -0.02293 -0.02300 3.99823 R10 2.07968 0.00002 0.00000 0.00065 0.00065 2.08033 R11 2.08239 0.00002 0.00000 -0.00026 -0.00026 2.08213 R12 2.07882 -0.00001 0.00000 0.00034 0.00034 2.07916 R13 2.07758 0.00000 0.00000 0.00076 0.00076 2.07834 R14 2.61296 -0.00013 0.00000 0.00054 0.00040 2.61337 R15 2.07964 -0.00005 0.00000 -0.00102 -0.00102 2.07862 R16 2.07835 -0.00005 0.00000 -0.00061 -0.00061 2.07775 A1 2.11418 -0.00007 0.00000 -0.00027 -0.00033 2.11385 A2 2.08839 0.00008 0.00000 0.00167 0.00170 2.09010 A3 2.06690 -0.00002 0.00000 -0.00111 -0.00111 2.06580 A4 2.09575 0.00003 0.00000 -0.00094 -0.00090 2.09485 A5 1.72851 -0.00011 0.00000 0.00183 0.00147 1.72998 A6 2.11417 0.00002 0.00000 0.00149 0.00150 2.11567 A7 1.77503 0.00002 0.00000 -0.00127 -0.00100 1.77403 A8 2.00237 -0.00001 0.00000 0.00107 0.00105 2.00342 A9 1.55772 0.00000 0.00000 -0.00466 -0.00466 1.55306 A10 2.09185 -0.00001 0.00000 0.00247 0.00257 2.09442 A11 1.74236 -0.00005 0.00000 -0.00887 -0.00934 1.73302 A12 2.11875 0.00003 0.00000 -0.00329 -0.00328 2.11547 A13 1.77285 0.00000 0.00000 0.00169 0.00201 1.77486 A14 2.00355 -0.00002 0.00000 -0.00130 -0.00136 2.00219 A15 1.54073 0.00005 0.00000 0.01298 0.01301 1.55374 A16 2.11773 0.00003 0.00000 -0.00296 -0.00312 2.11460 A17 2.06559 -0.00005 0.00000 0.00018 0.00023 2.06582 A18 2.08714 0.00001 0.00000 0.00197 0.00204 2.08918 A19 1.58237 -0.00003 0.00000 -0.00668 -0.00628 1.57609 A20 1.56694 -0.00002 0.00000 0.01966 0.02012 1.58706 A21 1.92285 0.00007 0.00000 -0.00256 -0.00357 1.91928 A22 2.01373 -0.00003 0.00000 -0.00299 -0.00303 2.01070 A23 2.09145 0.00000 0.00000 0.00326 0.00333 2.09477 A24 2.09824 0.00003 0.00000 -0.00469 -0.00468 2.09356 A25 1.91332 0.00001 0.00000 0.00587 0.00489 1.91822 A26 1.56485 -0.00002 0.00000 0.00947 0.00987 1.57472 A27 1.60413 -0.00004 0.00000 -0.02049 -0.02011 1.58402 A28 2.09576 0.00001 0.00000 -0.00023 -0.00023 2.09553 A29 2.09253 0.00000 0.00000 0.00107 0.00115 2.09368 A30 2.01097 0.00001 0.00000 0.00127 0.00127 2.01224 D1 2.95730 -0.00004 0.00000 -0.00567 -0.00586 2.95144 D2 1.05080 0.00000 0.00000 -0.00501 -0.00530 1.04550 D3 -0.60067 0.00006 0.00000 -0.00092 -0.00099 -0.60166 D4 -0.00435 -0.00002 0.00000 -0.00745 -0.00750 -0.01185 D5 -1.91084 0.00002 0.00000 -0.00678 -0.00694 -1.91778 D6 2.72087 0.00008 0.00000 -0.00269 -0.00262 2.71824 D7 0.01020 -0.00002 0.00000 -0.01122 -0.01121 -0.00101 D8 -2.95987 0.00005 0.00000 -0.00600 -0.00586 -2.96572 D9 2.97400 -0.00002 0.00000 -0.00918 -0.00932 2.96469 D10 0.00394 0.00005 0.00000 -0.00396 -0.00396 -0.00002 D11 -0.96843 0.00009 0.00000 0.05899 0.05902 -0.90941 D12 -3.09780 0.00009 0.00000 0.05403 0.05398 -3.04382 D13 1.17436 0.00008 0.00000 0.05262 0.05266 1.22702 D14 -3.12301 0.00009 0.00000 0.05978 0.05979 -3.06321 D15 1.03081 0.00009 0.00000 0.05481 0.05475 1.08556 D16 -0.98021 0.00008 0.00000 0.05340 0.05343 -0.92679 D17 1.15096 0.00010 0.00000 0.05982 0.05983 1.21079 D18 -0.97841 0.00010 0.00000 0.05486 0.05479 -0.92362 D19 -2.98943 0.00009 0.00000 0.05345 0.05347 -2.93596 D20 -2.94117 -0.00002 0.00000 -0.01329 -0.01308 -2.95425 D21 0.02682 -0.00010 0.00000 -0.01875 -0.01869 0.00813 D22 -1.02953 -0.00006 0.00000 -0.01622 -0.01591 -1.04544 D23 1.93846 -0.00014 0.00000 -0.02168 -0.02152 1.91694 D24 0.61132 -0.00003 0.00000 -0.00701 -0.00695 0.60437 D25 -2.70387 -0.00010 0.00000 -0.01247 -0.01256 -2.71643 D26 2.97019 0.00019 0.00000 0.06909 0.06907 3.03926 D27 -1.29927 0.00015 0.00000 0.06631 0.06622 -1.23306 D28 0.83579 0.00019 0.00000 0.06911 0.06904 0.90483 D29 -1.15840 0.00016 0.00000 0.06914 0.06916 -1.08924 D30 0.85532 0.00013 0.00000 0.06636 0.06631 0.92163 D31 2.99039 0.00016 0.00000 0.06916 0.06914 3.05952 D32 0.84817 0.00015 0.00000 0.07067 0.07073 0.91890 D33 2.86189 0.00012 0.00000 0.06789 0.06788 2.92977 D34 -1.28623 0.00015 0.00000 0.07069 0.07070 -1.21553 D35 0.07671 -0.00009 0.00000 -0.07384 -0.07389 0.00283 D36 1.84808 -0.00011 0.00000 -0.05820 -0.05834 1.78974 D37 -1.74243 -0.00005 0.00000 -0.05253 -0.05243 -1.79486 D38 -1.72089 -0.00010 0.00000 -0.06536 -0.06526 -1.78615 D39 0.05047 -0.00011 0.00000 -0.04972 -0.04971 0.00076 D40 2.74315 -0.00005 0.00000 -0.04405 -0.04380 2.69935 D41 1.85830 -0.00006 0.00000 -0.05313 -0.05329 1.80501 D42 -2.65352 -0.00007 0.00000 -0.03749 -0.03774 -2.69126 D43 0.03915 -0.00002 0.00000 -0.03182 -0.03183 0.00732 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.119528 0.001800 NO RMS Displacement 0.034493 0.001200 NO Predicted change in Energy=-1.047166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615274 -1.323744 0.156196 2 6 0 1.395093 -0.475670 -0.609638 3 6 0 -1.426412 -0.297247 -0.643783 4 6 0 -0.778976 -1.235470 0.138448 5 1 0 1.089306 -1.965676 0.915487 6 1 0 -1.349455 -1.811454 0.884633 7 1 0 -2.503782 -0.123244 -0.514544 8 1 0 2.481719 -0.435685 -0.452054 9 6 0 -0.604529 1.466353 0.187305 10 1 0 -1.107141 2.070459 -0.582745 11 1 0 -1.177609 1.318077 1.114222 12 6 0 0.775571 1.380196 0.207537 13 1 0 1.372246 1.915859 -0.545428 14 1 0 1.298018 1.156746 1.148817 15 1 0 1.059253 -0.129773 -1.599147 16 1 0 -1.026370 0.001241 -1.624993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383419 0.000000 3 C 2.421187 2.827347 0.000000 4 C 1.397155 2.421468 1.382506 0.000000 5 H 1.101501 2.153980 3.397619 2.151155 0.000000 6 H 2.151429 3.398487 2.152859 1.101815 2.443828 7 H 3.408754 3.915925 1.098957 2.153694 4.283669 8 H 2.154584 1.098721 3.915279 3.408883 2.479890 9 C 3.045248 2.899148 2.115770 2.707890 3.895914 10 H 3.877288 3.569968 2.389914 3.399556 4.833162 11 H 3.333387 3.578829 2.400366 2.762543 3.995176 12 C 2.709175 2.120335 2.896081 3.043534 3.434310 13 H 3.400046 2.392500 3.569312 3.876379 4.156999 14 H 2.757584 2.401326 3.570718 3.325274 3.138076 15 H 2.168851 1.100710 2.668201 2.760596 3.113652 16 H 2.761017 2.668684 1.100863 2.168036 3.846932 6 7 8 9 10 6 H 0.000000 7 H 2.477946 0.000000 8 H 4.284550 4.995672 0.000000 9 C 3.432959 2.574213 3.681230 0.000000 10 H 4.157062 2.601459 4.379241 1.100245 0.000000 11 H 3.142643 2.547354 4.349665 1.099810 1.857617 12 C 3.893691 3.679114 2.577485 1.382934 2.155368 13 H 4.831728 4.379781 2.601809 2.155595 2.484482 14 H 3.986116 4.342675 2.549465 2.154077 3.101285 15 H 3.846959 3.724463 1.852785 2.916711 3.250747 16 H 3.112631 1.852387 3.724698 2.368317 2.318289 11 12 13 14 15 11 H 0.000000 12 C 2.154263 0.000000 13 H 3.100571 1.099960 0.000000 14 H 2.481120 1.099495 1.858018 0.000000 15 H 3.802919 2.371622 2.322261 3.043591 0.000000 16 H 3.043062 2.916620 3.253395 3.798946 2.089894 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 1.262090 -0.684766 -0.288082 2 6 0 0.399916 -1.410161 0.514605 3 6 0 0.366438 1.416987 0.513534 4 6 0 1.245468 0.712290 -0.287733 5 1 0 1.854902 -1.200807 -1.059821 6 1 0 1.826005 1.242850 -1.059406 7 1 0 0.243501 2.500118 0.374182 8 1 0 0.299766 -2.495237 0.374006 9 6 0 -1.461931 0.676069 -0.251051 10 1 0 -2.015193 1.218847 0.529866 11 1 0 -1.313882 1.228850 -1.190251 12 6 0 -1.446781 -0.706779 -0.254022 13 1 0 -1.988188 -1.265480 0.523567 14 1 0 -1.279882 -1.252034 -1.194092 15 1 0 0.102810 -1.044353 1.509328 16 1 0 0.078955 1.045405 1.509115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753842 3.8622421 2.4575435 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2173044377 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=883444. SCF Done: E(RAM1) = 0.111659778885 A.U. after 14 cycles Convg = 0.2642D-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 0.000440531 0.000818609 -0.001018542 2 6 -0.001003456 -0.000259684 0.001200937 3 6 0.000184111 0.000230748 0.000256752 4 6 0.000135254 -0.000017845 -0.000097542 5 1 0.000262140 -0.000020312 0.000001567 6 1 -0.000111601 0.000033879 -0.000078973 7 1 0.000053794 -0.000002518 0.000057162 8 1 0.000007873 -0.000071896 0.000017519 9 6 -0.000804398 -0.000150889 -0.000086003 10 1 0.000079452 0.000065681 -0.000042919 11 1 0.000016356 -0.000007385 -0.000005468 12 6 0.000629953 -0.000716253 -0.000245584 13 1 0.000006263 0.000038688 -0.000124171 14 1 0.000098555 0.000172769 0.000149937 15 1 0.000071675 -0.000052764 0.000026338 16 1 -0.000066503 -0.000060828 -0.000011011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200937 RMS 0.000366747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001377924 RMS 0.000186831 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09980 0.00168 0.00795 0.01175 0.01432 Eigenvalues --- 0.01590 0.01821 0.02568 0.02972 0.03106 Eigenvalues --- 0.03370 0.03532 0.03984 0.04509 0.04814 Eigenvalues --- 0.04961 0.05090 0.05562 0.06302 0.06643 Eigenvalues --- 0.07112 0.07802 0.08450 0.09951 0.10579 Eigenvalues --- 0.11665 0.15402 0.18209 0.31048 0.31205 Eigenvalues --- 0.31486 0.32028 0.32746 0.34255 0.38328 Eigenvalues --- 0.38924 0.39751 0.42101 0.44976 0.45490 Eigenvalues --- 0.56828 0.70517 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.57985 0.56431 0.18752 -0.16983 0.15403 D25 D24 R14 D6 R2 1 -0.15227 -0.15226 -0.14950 0.13973 0.11410 RFO step: Lambda0=2.462951108D-06 Lambda=-1.46409600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337185 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61428 -0.00138 0.00000 -0.00417 -0.00416 2.61012 R2 2.64024 0.00000 0.00000 0.00114 0.00114 2.64138 R3 2.08154 0.00013 0.00000 0.00068 0.00068 2.08222 R4 2.07628 0.00001 0.00000 0.00036 0.00036 2.07664 R5 4.00685 -0.00048 0.00000 -0.00179 -0.00179 4.00506 R6 2.08004 -0.00006 0.00000 0.00009 0.00009 2.08013 R7 2.61256 -0.00017 0.00000 -0.00149 -0.00149 2.61106 R8 2.07673 -0.00005 0.00000 -0.00009 -0.00009 2.07664 R9 3.99823 -0.00031 0.00000 0.00737 0.00737 4.00560 R10 2.08033 -0.00003 0.00000 -0.00014 -0.00014 2.08019 R11 2.08213 -0.00001 0.00000 0.00004 0.00004 2.08217 R12 2.07916 0.00003 0.00000 -0.00013 -0.00013 2.07904 R13 2.07834 -0.00001 0.00000 -0.00029 -0.00029 2.07805 R14 2.61337 0.00052 0.00000 0.00065 0.00065 2.61402 R15 2.07862 0.00011 0.00000 0.00041 0.00041 2.07903 R16 2.07775 0.00014 0.00000 0.00032 0.00032 2.07806 A1 2.11385 0.00013 0.00000 0.00054 0.00054 2.11439 A2 2.09010 -0.00030 0.00000 -0.00225 -0.00225 2.08784 A3 2.06580 0.00017 0.00000 0.00120 0.00119 2.06699 A4 2.09485 -0.00007 0.00000 -0.00048 -0.00048 2.09437 A5 1.72998 0.00029 0.00000 0.00431 0.00431 1.73430 A6 2.11567 -0.00001 0.00000 0.00145 0.00145 2.11712 A7 1.77403 -0.00006 0.00000 -0.00137 -0.00137 1.77266 A8 2.00342 0.00002 0.00000 -0.00136 -0.00137 2.00205 A9 1.55306 -0.00009 0.00000 -0.00215 -0.00215 1.55091 A10 2.09442 0.00005 0.00000 0.00003 0.00003 2.09445 A11 1.73302 0.00010 0.00000 0.00134 0.00134 1.73436 A12 2.11547 -0.00008 0.00000 0.00162 0.00162 2.11709 A13 1.77486 -0.00006 0.00000 -0.00185 -0.00184 1.77302 A14 2.00219 0.00001 0.00000 -0.00026 -0.00026 2.00193 A15 1.55374 0.00001 0.00000 -0.00311 -0.00311 1.55063 A16 2.11460 -0.00009 0.00000 -0.00022 -0.00022 2.11438 A17 2.06582 0.00018 0.00000 0.00172 0.00172 2.06754 A18 2.08918 -0.00009 0.00000 -0.00134 -0.00134 2.08784 A19 1.57609 0.00004 0.00000 -0.00244 -0.00244 1.57366 A20 1.58706 0.00014 0.00000 -0.00071 -0.00071 1.58635 A21 1.91928 -0.00018 0.00000 -0.00103 -0.00104 1.91825 A22 2.01070 0.00003 0.00000 0.00130 0.00129 2.01200 A23 2.09477 0.00003 0.00000 0.00004 0.00004 2.09481 A24 2.09356 -0.00006 0.00000 0.00054 0.00054 2.09410 A25 1.91822 -0.00008 0.00000 0.00008 0.00008 1.91829 A26 1.57472 0.00006 0.00000 0.00003 0.00003 1.57475 A27 1.58402 0.00008 0.00000 0.00185 0.00185 1.58587 A28 2.09553 -0.00002 0.00000 -0.00127 -0.00127 2.09426 A29 2.09368 0.00000 0.00000 0.00056 0.00056 2.09425 A30 2.01224 0.00000 0.00000 -0.00011 -0.00011 2.01213 D1 2.95144 0.00008 0.00000 0.00060 0.00060 2.95203 D2 1.04550 -0.00001 0.00000 -0.00044 -0.00044 1.04507 D3 -0.60166 -0.00008 0.00000 -0.00086 -0.00086 -0.60253 D4 -0.01185 0.00007 0.00000 0.00385 0.00385 -0.00799 D5 -1.91778 -0.00002 0.00000 0.00282 0.00282 -1.91496 D6 2.71824 -0.00010 0.00000 0.00239 0.00239 2.72063 D7 -0.00101 0.00003 0.00000 -0.00121 -0.00121 -0.00222 D8 -2.96572 0.00004 0.00000 -0.00207 -0.00207 -2.96779 D9 2.96469 0.00000 0.00000 -0.00477 -0.00477 2.95992 D10 -0.00002 0.00000 0.00000 -0.00562 -0.00563 -0.00565 D11 -0.90941 0.00002 0.00000 0.00470 0.00470 -0.90471 D12 -3.04382 0.00003 0.00000 0.00605 0.00605 -3.03777 D13 1.22702 0.00003 0.00000 0.00614 0.00614 1.23316 D14 -3.06321 0.00001 0.00000 0.00415 0.00415 -3.05907 D15 1.08556 0.00003 0.00000 0.00550 0.00550 1.09106 D16 -0.92679 0.00002 0.00000 0.00559 0.00559 -0.92120 D17 1.21079 0.00002 0.00000 0.00612 0.00612 1.21691 D18 -0.92362 0.00003 0.00000 0.00747 0.00747 -0.91615 D19 -2.93596 0.00003 0.00000 0.00756 0.00756 -2.92840 D20 -2.95425 -0.00002 0.00000 0.00430 0.00430 -2.94995 D21 0.00813 0.00001 0.00000 0.00547 0.00547 0.01360 D22 -1.04544 0.00000 0.00000 0.00297 0.00297 -1.04247 D23 1.91694 0.00002 0.00000 0.00415 0.00414 1.92108 D24 0.60437 0.00005 0.00000 0.00045 0.00045 0.60483 D25 -2.71643 0.00008 0.00000 0.00163 0.00162 -2.71481 D26 3.03926 -0.00012 0.00000 0.00022 0.00022 3.03948 D27 -1.23306 -0.00009 0.00000 0.00146 0.00146 -1.23160 D28 0.90483 -0.00013 0.00000 0.00148 0.00148 0.90631 D29 -1.08924 -0.00005 0.00000 0.00012 0.00012 -1.08911 D30 0.92163 -0.00002 0.00000 0.00136 0.00136 0.92299 D31 3.05952 -0.00007 0.00000 0.00138 0.00138 3.06090 D32 0.91890 -0.00005 0.00000 -0.00097 -0.00097 0.91793 D33 2.92977 -0.00002 0.00000 0.00027 0.00027 2.93004 D34 -1.21553 -0.00006 0.00000 0.00029 0.00029 -1.21524 D35 0.00283 -0.00008 0.00000 -0.00421 -0.00421 -0.00138 D36 1.78974 -0.00006 0.00000 -0.00475 -0.00475 1.78499 D37 -1.79486 -0.00012 0.00000 -0.00688 -0.00687 -1.80174 D38 -1.78615 -0.00003 0.00000 -0.00046 -0.00046 -1.78661 D39 0.00076 -0.00001 0.00000 -0.00101 -0.00101 -0.00024 D40 2.69935 -0.00007 0.00000 -0.00313 -0.00313 2.69622 D41 1.80501 -0.00004 0.00000 -0.00553 -0.00553 1.79947 D42 -2.69126 -0.00003 0.00000 -0.00608 -0.00608 -2.69734 D43 0.00732 -0.00009 0.00000 -0.00820 -0.00820 -0.00088 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.012483 0.001800 NO RMS Displacement 0.003371 0.001200 NO Predicted change in Energy=-6.097113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614683 -1.324770 0.155475 2 6 0 1.393855 -0.476275 -0.606563 3 6 0 -1.427092 -0.298767 -0.643959 4 6 0 -0.780246 -1.238007 0.136138 5 1 0 1.089984 -1.964592 0.916277 6 1 0 -1.352699 -1.816719 0.878726 7 1 0 -2.503969 -0.123282 -0.513035 8 1 0 2.480420 -0.436524 -0.447167 9 6 0 -0.603513 1.467898 0.188874 10 1 0 -1.107922 2.069980 -0.581491 11 1 0 -1.175014 1.317650 1.116268 12 6 0 0.776958 1.381454 0.205888 13 1 0 1.370768 1.914759 -0.551321 14 1 0 1.302511 1.163351 1.146890 15 1 0 1.061022 -0.128841 -1.596604 16 1 0 -1.027540 0.003653 -1.624081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381215 0.000000 3 C 2.420873 2.826774 0.000000 4 C 1.397758 2.420446 1.381715 0.000000 5 H 1.101863 2.150922 3.397791 2.152743 0.000000 6 H 2.153067 3.398005 2.151345 1.101838 2.447443 7 H 3.408294 3.914892 1.098908 2.152965 4.283673 8 H 2.152471 1.098913 3.914888 3.408014 2.475335 9 C 3.046984 2.898622 2.119670 2.712183 3.896028 10 H 3.877475 3.569724 2.390968 3.400756 4.832377 11 H 3.332945 3.575668 2.403070 2.765480 3.992909 12 C 2.711554 2.119386 2.898831 3.048168 3.434918 13 H 3.400849 2.391783 3.568795 3.878066 4.157168 14 H 2.765278 2.402356 3.577102 3.335568 3.143625 15 H 2.167775 1.100759 2.669667 2.760962 3.112136 16 H 2.761960 2.669987 1.100789 2.168236 3.848547 6 7 8 9 10 6 H 0.000000 7 H 2.475914 0.000000 8 H 4.284359 4.994656 0.000000 9 C 3.438879 2.576094 3.679947 0.000000 10 H 4.159155 2.600774 4.379132 1.100179 0.000000 11 H 3.148375 2.548927 4.345532 1.099657 1.858194 12 C 3.900829 3.680429 2.575521 1.383280 2.155645 13 H 4.835932 4.378203 2.602058 2.155310 2.483729 14 H 4.000359 4.347420 2.547173 2.154871 3.101525 15 H 3.847368 3.726032 1.852178 2.916880 3.251090 16 H 3.111836 1.852127 3.726213 2.368675 2.315850 11 12 13 14 15 11 H 0.000000 12 C 2.154775 0.000000 13 H 3.101354 1.100177 0.000000 14 H 2.482513 1.099663 1.858276 0.000000 15 H 3.801561 2.368684 2.316217 3.042177 0.000000 16 H 3.042671 2.916049 3.248850 3.801621 2.092941 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 1.252837 -0.702593 -0.287200 2 6 0 0.380113 -1.414283 0.512554 3 6 0 0.388073 1.412480 0.512344 4 6 0 1.257811 0.695156 -0.286491 5 1 0 1.835738 -1.228858 -1.060100 6 1 0 1.848613 1.218546 -1.055297 7 1 0 0.279042 2.496725 0.370486 8 1 0 0.264585 -2.497909 0.371078 9 6 0 -1.454162 0.695647 -0.252715 10 1 0 -1.997220 1.248605 0.528130 11 1 0 -1.296651 1.243755 -1.192936 12 6 0 -1.458438 -0.687625 -0.251314 13 1 0 -2.004878 -1.235110 0.531025 14 1 0 -1.305167 -1.238742 -1.190482 15 1 0 0.086859 -1.046320 1.507680 16 1 0 0.091678 1.046616 1.507347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781057 3.8569166 2.4543188 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2008717509 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=883444. SCF Done: E(RAM1) = 0.111656719390 A.U. after 12 cycles Convg = 0.2990D-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 -0.000485377 -0.000197990 0.000390000 2 6 0.000597936 0.000344962 -0.000349273 3 6 -0.000220867 0.000036097 -0.000102308 4 6 0.000083297 -0.000056145 -0.000012105 5 1 -0.000088415 -0.000132915 -0.000076068 6 1 0.000109618 0.000042850 0.000071960 7 1 -0.000023462 -0.000053087 0.000000536 8 1 0.000036383 -0.000005983 -0.000004586 9 6 0.000578730 0.000010871 0.000097606 10 1 0.000041091 -0.000015529 -0.000017355 11 1 -0.000008321 -0.000022428 -0.000038793 12 6 -0.000637477 0.000170088 0.000074869 13 1 -0.000000138 -0.000043049 -0.000023145 14 1 -0.000004039 -0.000020833 -0.000039913 15 1 -0.000029651 -0.000039970 -0.000016535 16 1 0.000050691 -0.000016940 0.000045109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637477 RMS 0.000201717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000628578 RMS 0.000100359 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10004 -0.00193 0.00756 0.01131 0.01433 Eigenvalues --- 0.01547 0.01830 0.02557 0.02978 0.03085 Eigenvalues --- 0.03364 0.03527 0.04028 0.04503 0.04869 Eigenvalues --- 0.05013 0.05084 0.05603 0.06288 0.06667 Eigenvalues --- 0.07108 0.07806 0.08427 0.10041 0.10581 Eigenvalues --- 0.11579 0.15410 0.18276 0.31048 0.31206 Eigenvalues --- 0.31551 0.32036 0.32748 0.34258 0.38533 Eigenvalues --- 0.39132 0.39835 0.42122 0.45535 0.45665 Eigenvalues --- 0.57170 0.70768 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 -0.57930 -0.56606 -0.18099 0.17735 -0.15501 R14 D24 D6 D25 R2 1 0.15210 0.14760 -0.14142 0.14028 -0.11155 RFO step: Lambda0=1.177004633D-07 Lambda=-1.93528180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08224816 RMS(Int)= 0.00379957 Iteration 2 RMS(Cart)= 0.00441265 RMS(Int)= 0.00100187 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00100186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61012 0.00063 0.00000 0.03360 0.03435 2.64447 R2 2.64138 -0.00012 0.00000 -0.01260 -0.01202 2.62936 R3 2.08222 -0.00001 0.00000 -0.00010 -0.00010 2.08211 R4 2.07664 0.00004 0.00000 -0.00020 -0.00020 2.07645 R5 4.00506 0.00009 0.00000 -0.03089 -0.03126 3.97380 R6 2.08013 0.00001 0.00000 0.00035 0.00035 2.08048 R7 2.61106 0.00008 0.00000 0.00896 0.00886 2.61992 R8 2.07664 0.00001 0.00000 -0.00060 -0.00060 2.07603 R9 4.00560 0.00009 0.00000 0.01393 0.01393 4.01952 R10 2.08019 -0.00003 0.00000 -0.00243 -0.00243 2.07776 R11 2.08217 -0.00003 0.00000 -0.00033 -0.00033 2.08184 R12 2.07904 -0.00002 0.00000 0.00103 0.00103 2.08006 R13 2.07805 -0.00003 0.00000 -0.00206 -0.00206 2.07599 R14 2.61402 -0.00049 0.00000 -0.02421 -0.02488 2.58914 R15 2.07903 -0.00001 0.00000 0.00470 0.00470 2.08373 R16 2.07806 -0.00003 0.00000 -0.00121 -0.00121 2.07685 A1 2.11439 0.00003 0.00000 0.01327 0.01275 2.12714 A2 2.08784 0.00009 0.00000 0.00252 0.00269 2.09054 A3 2.06699 -0.00012 0.00000 -0.01320 -0.01309 2.05390 A4 2.09437 0.00006 0.00000 -0.00559 -0.00574 2.08863 A5 1.73430 -0.00018 0.00000 0.01187 0.00923 1.74353 A6 2.11712 -0.00005 0.00000 -0.02723 -0.02721 2.08991 A7 1.77266 0.00012 0.00000 0.01810 0.01968 1.79234 A8 2.00205 0.00000 0.00000 0.01630 0.01566 2.01771 A9 1.55091 0.00004 0.00000 0.01134 0.01203 1.56294 A10 2.09445 0.00000 0.00000 -0.00521 -0.00454 2.08991 A11 1.73436 -0.00009 0.00000 -0.02328 -0.02446 1.70990 A12 2.11709 -0.00003 0.00000 -0.00648 -0.00727 2.10983 A13 1.77302 0.00009 0.00000 0.00729 0.00802 1.78104 A14 2.00193 0.00002 0.00000 0.02087 0.02081 2.02274 A15 1.55063 0.00001 0.00000 -0.00520 -0.00544 1.54519 A16 2.11438 0.00006 0.00000 0.01336 0.01155 2.12593 A17 2.06754 -0.00013 0.00000 -0.01492 -0.01467 2.05287 A18 2.08784 0.00008 0.00000 0.00916 0.00956 2.09740 A19 1.57366 -0.00002 0.00000 -0.03016 -0.02913 1.54453 A20 1.58635 -0.00010 0.00000 -0.00411 -0.00175 1.58460 A21 1.91825 0.00013 0.00000 -0.00080 -0.00504 1.91321 A22 2.01200 0.00001 0.00000 0.00577 0.00533 2.01733 A23 2.09481 -0.00004 0.00000 -0.00513 -0.00469 2.09012 A24 2.09410 0.00002 0.00000 0.01426 0.01394 2.10803 A25 1.91829 0.00010 0.00000 0.02694 0.02213 1.94042 A26 1.57475 -0.00009 0.00000 -0.00206 0.00052 1.57527 A27 1.58587 -0.00003 0.00000 -0.01433 -0.01332 1.57255 A28 2.09426 0.00002 0.00000 -0.01475 -0.01460 2.07966 A29 2.09425 -0.00002 0.00000 0.02587 0.02638 2.12063 A30 2.01213 0.00000 0.00000 -0.01777 -0.01802 1.99411 D1 2.95203 -0.00003 0.00000 0.01930 0.01820 2.97023 D2 1.04507 -0.00007 0.00000 -0.00852 -0.00973 1.03534 D3 -0.60253 0.00000 0.00000 -0.02362 -0.02356 -0.62609 D4 -0.00799 -0.00004 0.00000 0.00406 0.00359 -0.00440 D5 -1.91496 -0.00009 0.00000 -0.02376 -0.02434 -1.93930 D6 2.72063 -0.00001 0.00000 -0.03886 -0.03817 2.68246 D7 -0.00222 0.00002 0.00000 -0.05288 -0.05267 -0.05489 D8 -2.96779 0.00004 0.00000 -0.10308 -0.10214 -3.06993 D9 2.95992 0.00006 0.00000 -0.03627 -0.03682 2.92309 D10 -0.00565 0.00007 0.00000 -0.08646 -0.08629 -0.09194 D11 -0.90471 0.00005 0.00000 0.15142 0.15129 -0.75343 D12 -3.03777 0.00005 0.00000 0.16210 0.16176 -2.87601 D13 1.23316 0.00005 0.00000 0.18008 0.17988 1.41305 D14 -3.05907 0.00001 0.00000 0.14720 0.14725 -2.91182 D15 1.09106 0.00001 0.00000 0.15787 0.15772 1.24878 D16 -0.92120 0.00000 0.00000 0.17585 0.17585 -0.74535 D17 1.21691 -0.00001 0.00000 0.12673 0.12666 1.34357 D18 -0.91615 -0.00001 0.00000 0.13741 0.13713 -0.77902 D19 -2.92840 -0.00001 0.00000 0.15539 0.15526 -2.77314 D20 -2.94995 0.00001 0.00000 0.03954 0.03982 -2.91012 D21 0.01360 -0.00003 0.00000 0.08793 0.08814 0.10175 D22 -1.04247 0.00005 0.00000 0.03084 0.03173 -1.01074 D23 1.92108 0.00001 0.00000 0.07923 0.08005 2.00113 D24 0.60483 -0.00001 0.00000 0.00879 0.00888 0.61370 D25 -2.71481 -0.00004 0.00000 0.05718 0.05719 -2.65762 D26 3.03948 -0.00002 0.00000 0.09506 0.09452 3.13401 D27 -1.23160 -0.00001 0.00000 0.10023 0.09955 -1.13205 D28 0.90631 0.00000 0.00000 0.11380 0.11274 1.01905 D29 -1.08911 -0.00002 0.00000 0.08363 0.08367 -1.00544 D30 0.92299 -0.00001 0.00000 0.08880 0.08870 1.01169 D31 3.06090 0.00000 0.00000 0.10237 0.10189 -3.12039 D32 0.91793 0.00001 0.00000 0.10440 0.10439 1.02232 D33 2.93004 0.00002 0.00000 0.10957 0.10942 3.03946 D34 -1.21524 0.00004 0.00000 0.12314 0.12261 -1.09263 D35 -0.00138 0.00005 0.00000 -0.15765 -0.15851 -0.15989 D36 1.78499 0.00002 0.00000 -0.14952 -0.15059 1.63439 D37 -1.80174 0.00003 0.00000 -0.17093 -0.17095 -1.97268 D38 -1.78661 0.00002 0.00000 -0.11664 -0.11658 -1.90319 D39 -0.00024 -0.00002 0.00000 -0.10852 -0.10867 -0.10891 D40 2.69622 0.00000 0.00000 -0.12993 -0.12902 2.56720 D41 1.79947 0.00003 0.00000 -0.15614 -0.15712 1.64235 D42 -2.69734 -0.00001 0.00000 -0.14801 -0.14921 -2.84655 D43 -0.00088 0.00001 0.00000 -0.16942 -0.16956 -0.17044 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.275847 0.001800 NO RMS Displacement 0.081829 0.001200 NO Predicted change in Energy=-5.690171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586885 -1.312630 0.186838 2 6 0 1.418990 -0.471702 -0.560650 3 6 0 -1.434124 -0.276439 -0.669523 4 6 0 -0.799992 -1.234344 0.106624 5 1 0 1.018813 -1.950293 0.974750 6 1 0 -1.387718 -1.881993 0.776544 7 1 0 -2.511120 -0.099340 -0.544572 8 1 0 2.497892 -0.450097 -0.353573 9 6 0 -0.591458 1.449230 0.244959 10 1 0 -1.165794 2.068231 -0.461132 11 1 0 -1.098386 1.214220 1.190814 12 6 0 0.774474 1.399433 0.150272 13 1 0 1.272770 1.898637 -0.697293 14 1 0 1.407937 1.281521 1.040591 15 1 0 1.124028 -0.176501 -1.579438 16 1 0 -1.000991 0.053036 -1.624899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399392 0.000000 3 C 2.427246 2.861860 0.000000 4 C 1.391399 2.439418 1.386401 0.000000 5 H 1.101808 2.168830 3.394454 2.138756 0.000000 6 H 2.137986 3.413886 2.161265 1.101664 2.415645 7 H 3.406562 3.947743 1.098588 2.154123 4.265535 8 H 2.165169 1.098807 3.948511 3.420946 2.490523 9 C 3.003289 2.894976 2.127040 2.695216 3.831752 10 H 3.862897 3.625227 2.369157 3.370928 4.794037 11 H 3.198918 3.499591 2.407413 2.694433 3.813575 12 C 2.718789 2.102845 2.891110 3.068815 3.458341 13 H 3.400642 2.378773 3.472608 3.841639 4.204103 14 H 2.851779 2.374423 3.664565 3.475172 3.255821 15 H 2.167727 1.100943 2.716997 2.768337 3.111476 16 H 2.769257 2.695233 1.099501 2.167007 3.853713 6 7 8 9 10 6 H 0.000000 7 H 2.487013 0.000000 8 H 4.292488 5.024909 0.000000 9 C 3.466073 2.589697 3.675564 0.000000 10 H 4.145523 2.552494 4.447037 1.100722 0.000000 11 H 3.137175 2.594768 4.253034 1.098566 1.860861 12 C 3.979327 3.677533 2.577749 1.370115 2.141436 13 H 4.852170 4.281711 2.671258 2.136621 2.455835 14 H 4.230038 4.447305 2.475923 2.158410 3.081911 15 H 3.842944 3.780370 1.861479 2.985686 3.395985 16 H 3.108186 1.863012 3.756540 2.369271 2.332922 11 12 13 14 15 11 H 0.000000 12 C 2.150497 0.000000 13 H 3.107370 1.102665 0.000000 14 H 2.511722 1.099021 1.849147 0.000000 15 H 3.814122 2.365936 2.259758 3.011808 0.000000 16 H 3.047306 2.848910 3.071918 3.796965 2.137863 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 1.123959 -0.868264 -0.305986 2 6 0 0.141965 -1.480007 0.481259 3 6 0 0.590090 1.346085 0.532564 4 6 0 1.358821 0.502192 -0.254206 5 1 0 1.625288 -1.443802 -1.100597 6 1 0 2.100431 0.920082 -0.953525 7 1 0 0.653466 2.433364 0.388676 8 1 0 -0.125528 -2.529978 0.298536 9 6 0 -1.306771 0.895582 -0.317886 10 1 0 -1.760695 1.604482 0.391341 11 1 0 -0.993604 1.322497 -1.280443 12 6 0 -1.559428 -0.445379 -0.194584 13 1 0 -2.131095 -0.806461 0.676443 14 1 0 -1.612531 -1.102967 -1.073563 15 1 0 -0.049144 -1.110783 1.500683 16 1 0 0.201589 1.012320 1.505482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585482 3.8736559 2.4493236 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1746065932 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=883444. SCF Done: E(RAM1) = 0.113288562610 A.U. after 14 cycles Convg = 0.7132D-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 0.012341503 0.007672687 -0.008514456 2 6 -0.013957545 -0.009372623 0.009505535 3 6 0.004713966 -0.000733597 0.004660740 4 6 -0.002365361 -0.000494627 -0.003877751 5 1 0.001504608 0.000320036 -0.000725862 6 1 -0.001579533 0.002480779 0.001725978 7 1 0.000191551 -0.000425583 -0.001333995 8 1 -0.000996294 0.000788440 -0.000027790 9 6 -0.018119482 -0.002655010 -0.001282582 10 1 -0.000907172 0.000149877 0.000242993 11 1 0.000168720 0.002342153 0.001596994 12 6 0.019547293 -0.001123923 -0.003923034 13 1 0.000270562 0.001984709 0.000927792 14 1 -0.001002836 -0.001546413 0.001516146 15 1 0.000841354 0.000318942 0.000132498 16 1 -0.000651335 0.000294154 -0.000623205 ------------------------------------------------------------------- Cartesian Forces: Max 0.019547293 RMS 0.005584968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016004796 RMS 0.002674342 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 24 29 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10098 0.00173 0.00202 0.01136 0.01381 Eigenvalues --- 0.01607 0.01951 0.02537 0.02994 0.03067 Eigenvalues --- 0.03371 0.03510 0.04068 0.04479 0.04844 Eigenvalues --- 0.04998 0.05487 0.05621 0.06333 0.06648 Eigenvalues --- 0.07082 0.07781 0.08401 0.10155 0.10584 Eigenvalues --- 0.11518 0.15365 0.18156 0.31051 0.31207 Eigenvalues --- 0.31653 0.32053 0.32814 0.34263 0.38641 Eigenvalues --- 0.39390 0.40060 0.42138 0.45534 0.48253 Eigenvalues --- 0.57310 0.70931 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 D3 1 0.58692 0.55762 0.18708 -0.16858 0.15816 R14 D24 D25 D6 R2 1 -0.15243 -0.14974 -0.14803 0.13977 0.11336 RFO step: Lambda0=6.349970095D-05 Lambda=-2.63201176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800915 RMS(Int)= 0.00092831 Iteration 2 RMS(Cart)= 0.00100054 RMS(Int)= 0.00020745 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64447 -0.01600 0.00000 -0.03598 -0.03580 2.60867 R2 2.62936 0.00282 0.00000 0.01177 0.01181 2.64117 R3 2.08211 -0.00011 0.00000 0.00043 0.00043 2.08254 R4 2.07645 -0.00097 0.00000 0.00062 0.00062 2.07706 R5 3.97380 -0.00134 0.00000 0.03203 0.03200 4.00580 R6 2.08048 -0.00026 0.00000 -0.00059 -0.00059 2.07989 R7 2.61992 -0.00333 0.00000 -0.01026 -0.01040 2.60951 R8 2.07603 -0.00041 0.00000 0.00063 0.00063 2.07666 R9 4.01952 -0.00185 0.00000 -0.00600 -0.00599 4.01354 R10 2.07776 0.00037 0.00000 0.00232 0.00232 2.08007 R11 2.08184 0.00043 0.00000 0.00046 0.00046 2.08230 R12 2.08006 0.00040 0.00000 -0.00075 -0.00075 2.07932 R13 2.07599 0.00080 0.00000 0.00138 0.00138 2.07737 R14 2.58914 0.01568 0.00000 0.02682 0.02677 2.61591 R15 2.08373 0.00031 0.00000 -0.00376 -0.00376 2.07998 R16 2.07685 0.00082 0.00000 0.00030 0.00030 2.07714 A1 2.12714 0.00035 0.00000 -0.00823 -0.00828 2.11886 A2 2.09054 -0.00195 0.00000 -0.00370 -0.00375 2.08679 A3 2.05390 0.00163 0.00000 0.00954 0.00948 2.06338 A4 2.08863 -0.00112 0.00000 -0.00165 -0.00181 2.08682 A5 1.74353 0.00394 0.00000 0.00665 0.00612 1.74965 A6 2.08991 0.00096 0.00000 0.02766 0.02770 2.11761 A7 1.79234 -0.00250 0.00000 -0.02369 -0.02340 1.76894 A8 2.01771 -0.00009 0.00000 -0.01179 -0.01228 2.00543 A9 1.56294 -0.00093 0.00000 -0.01465 -0.01460 1.54834 A10 2.08991 0.00034 0.00000 0.00266 0.00279 2.09271 A11 1.70990 0.00150 0.00000 0.01637 0.01622 1.72612 A12 2.10983 -0.00018 0.00000 0.00898 0.00873 2.11856 A13 1.78104 -0.00133 0.00000 -0.00601 -0.00592 1.77511 A14 2.02274 -0.00057 0.00000 -0.01743 -0.01743 2.00531 A15 1.54519 0.00084 0.00000 0.00461 0.00440 1.54959 A16 2.12593 -0.00029 0.00000 -0.00871 -0.00928 2.11665 A17 2.05287 0.00208 0.00000 0.01340 0.01328 2.06615 A18 2.09740 -0.00182 0.00000 -0.00910 -0.00913 2.08827 A19 1.54453 0.00096 0.00000 0.01510 0.01514 1.55967 A20 1.58460 0.00264 0.00000 0.01625 0.01675 1.60134 A21 1.91321 -0.00304 0.00000 -0.00395 -0.00454 1.90866 A22 2.01733 -0.00040 0.00000 -0.00230 -0.00260 2.01473 A23 2.09012 0.00114 0.00000 0.00246 0.00255 2.09267 A24 2.10803 -0.00090 0.00000 -0.01048 -0.01062 2.09742 A25 1.94042 -0.00290 0.00000 -0.01275 -0.01350 1.92692 A26 1.57527 0.00224 0.00000 0.00762 0.00812 1.58339 A27 1.57255 0.00101 0.00000 0.00231 0.00217 1.57471 A28 2.07966 0.00015 0.00000 0.00468 0.00468 2.08434 A29 2.12063 -0.00055 0.00000 -0.01743 -0.01733 2.10330 A30 1.99411 0.00041 0.00000 0.01596 0.01593 2.01004 D1 2.97023 0.00038 0.00000 -0.02856 -0.02878 2.94145 D2 1.03534 0.00121 0.00000 -0.00351 -0.00369 1.03165 D3 -0.62609 -0.00024 0.00000 0.00349 0.00350 -0.62258 D4 -0.00440 0.00003 0.00000 -0.01241 -0.01252 -0.01693 D5 -1.93930 0.00086 0.00000 0.01265 0.01257 -1.92673 D6 2.68246 -0.00060 0.00000 0.01965 0.01976 2.70222 D7 -0.05489 0.00023 0.00000 0.03639 0.03642 -0.01848 D8 -3.06993 0.00064 0.00000 0.07673 0.07710 -2.99283 D9 2.92309 0.00025 0.00000 0.01939 0.01918 2.94228 D10 -0.09194 0.00067 0.00000 0.05973 0.05986 -0.03208 D11 -0.75343 -0.00050 0.00000 -0.06318 -0.06335 -0.81677 D12 -2.87601 -0.00099 0.00000 -0.06871 -0.06884 -2.94485 D13 1.41305 -0.00141 0.00000 -0.08471 -0.08485 1.32820 D14 -2.91182 0.00008 0.00000 -0.05544 -0.05539 -2.96721 D15 1.24878 -0.00040 0.00000 -0.06097 -0.06089 1.18789 D16 -0.74535 -0.00082 0.00000 -0.07698 -0.07690 -0.82225 D17 1.34357 0.00066 0.00000 -0.03726 -0.03745 1.30612 D18 -0.77902 0.00017 0.00000 -0.04279 -0.04294 -0.82196 D19 -2.77314 -0.00025 0.00000 -0.05880 -0.05895 -2.83210 D20 -2.91012 -0.00145 0.00000 -0.03487 -0.03493 -2.94505 D21 0.10175 -0.00159 0.00000 -0.07463 -0.07453 0.02722 D22 -1.01074 -0.00195 0.00000 -0.03052 -0.03042 -1.04116 D23 2.00113 -0.00210 0.00000 -0.07028 -0.07002 1.93111 D24 0.61370 -0.00009 0.00000 -0.01362 -0.01363 0.60007 D25 -2.65762 -0.00023 0.00000 -0.05338 -0.05322 -2.71084 D26 3.13401 0.00006 0.00000 -0.03196 -0.03216 3.10185 D27 -1.13205 -0.00039 0.00000 -0.03459 -0.03469 -1.16673 D28 1.01905 -0.00099 0.00000 -0.03994 -0.04013 0.97892 D29 -1.00544 0.00054 0.00000 -0.02532 -0.02539 -1.03083 D30 1.01169 0.00008 0.00000 -0.02795 -0.02793 0.98377 D31 -3.12039 -0.00051 0.00000 -0.03330 -0.03336 3.12943 D32 1.02232 0.00004 0.00000 -0.04262 -0.04272 0.97960 D33 3.03946 -0.00041 0.00000 -0.04525 -0.04525 2.99421 D34 -1.09263 -0.00101 0.00000 -0.05059 -0.05069 -1.14332 D35 -0.15989 -0.00069 0.00000 0.06415 0.06380 -0.09609 D36 1.63439 0.00030 0.00000 0.06779 0.06749 1.70189 D37 -1.97268 0.00042 0.00000 0.08001 0.07983 -1.89286 D38 -1.90319 -0.00045 0.00000 0.04681 0.04674 -1.85645 D39 -0.10891 0.00054 0.00000 0.05045 0.05044 -0.05847 D40 2.56720 0.00065 0.00000 0.06267 0.06277 2.62996 D41 1.64235 0.00008 0.00000 0.07673 0.07648 1.71883 D42 -2.84655 0.00107 0.00000 0.08036 0.08018 -2.76637 D43 -0.17044 0.00119 0.00000 0.09259 0.09251 -0.07793 Item Value Threshold Converged? Maximum Force 0.016005 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.114079 0.001800 NO RMS Displacement 0.038184 0.001200 NO Predicted change in Energy=-1.453022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602971 -1.327081 0.164669 2 6 0 1.402200 -0.484812 -0.581961 3 6 0 -1.423887 -0.289748 -0.659946 4 6 0 -0.791111 -1.238569 0.118647 5 1 0 1.059384 -1.965532 0.938326 6 1 0 -1.377735 -1.833789 0.836828 7 1 0 -2.502378 -0.114892 -0.542012 8 1 0 2.483120 -0.448016 -0.386116 9 6 0 -0.604623 1.459478 0.223147 10 1 0 -1.152481 2.071017 -0.509376 11 1 0 -1.132236 1.269971 1.168748 12 6 0 0.777226 1.395027 0.172409 13 1 0 1.313378 1.913689 -0.636925 14 1 0 1.362024 1.226957 1.087808 15 1 0 1.101847 -0.153258 -1.587567 16 1 0 -1.005490 0.030527 -1.626365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380450 0.000000 3 C 2.421612 2.833885 0.000000 4 C 1.397646 2.422728 1.380896 0.000000 5 H 1.102034 2.149727 3.395492 2.150507 0.000000 6 H 2.152149 3.400109 2.150936 1.101908 2.442787 7 H 3.407637 3.922266 1.098920 2.151175 4.278133 8 H 2.147343 1.099135 3.919788 3.405928 2.466582 9 C 3.037534 2.907886 2.123873 2.706502 3.874416 10 H 3.883686 3.614406 2.381080 3.387972 4.825134 11 H 3.280823 3.545083 2.421137 2.740776 3.914688 12 C 2.727690 2.119778 2.894163 3.065680 3.458265 13 H 3.413184 2.400775 3.514012 3.864775 4.194555 14 H 2.819833 2.391630 3.621648 3.413807 3.210284 15 H 2.167272 1.100629 2.694150 2.769901 3.109064 16 H 2.763702 2.674570 1.100726 2.168323 3.850402 6 7 8 9 10 6 H 0.000000 7 H 2.473990 0.000000 8 H 4.280440 4.999047 0.000000 9 C 3.438010 2.581779 3.680203 0.000000 10 H 4.136486 2.569336 4.424739 1.100326 0.000000 11 H 3.131097 2.592650 4.294169 1.099295 1.859620 12 C 3.938345 3.680497 2.572709 1.384282 2.155357 13 H 4.843308 4.322516 2.647424 2.150525 2.474163 14 H 4.115512 4.403462 2.496966 2.160881 3.096154 15 H 3.853596 3.753012 1.854260 2.965070 3.345428 16 H 3.111520 1.854088 3.733312 2.371347 2.330851 11 12 13 14 15 11 H 0.000000 12 C 2.157400 0.000000 13 H 3.107387 1.100677 0.000000 14 H 2.495944 1.099177 1.857060 0.000000 15 H 3.822824 2.366448 2.284893 3.021641 0.000000 16 H 3.060219 2.876720 3.146814 3.795167 2.115691 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 1.235031 -0.729424 -0.295303 2 6 0 0.346074 -1.434348 0.491129 3 6 0 0.420641 1.398348 0.525404 4 6 0 1.279734 0.667298 -0.271088 5 1 0 1.802068 -1.255464 -1.080306 6 1 0 1.903782 1.184400 -1.017659 7 1 0 0.344361 2.486715 0.394009 8 1 0 0.201283 -2.509669 0.315577 9 6 0 -1.425852 0.735590 -0.288261 10 1 0 -1.958842 1.349507 0.453187 11 1 0 -1.218479 1.229049 -1.248441 12 6 0 -1.490185 -0.645267 -0.215245 13 1 0 -2.030328 -1.118048 0.619150 14 1 0 -1.407905 -1.256634 -1.124999 15 1 0 0.077284 -1.089325 1.501127 16 1 0 0.094115 1.026287 1.508536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749314 3.8492693 2.4461073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1370891942 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=883444. SCF Done: E(RAM1) = 0.111860938585 A.U. after 15 cycles Convg = 0.2302D-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 -0.000892345 -0.000346477 0.001012357 2 6 0.001000684 0.000058901 -0.000669289 3 6 -0.000221346 0.000324533 0.000066670 4 6 0.000177612 -0.000888558 -0.000263129 5 1 0.000020784 -0.000196841 -0.000062487 6 1 0.000058353 0.000475107 0.000462962 7 1 -0.000006875 -0.000007950 -0.000272125 8 1 0.000206478 0.000301695 -0.000569283 9 6 0.002302092 -0.000491514 -0.000519529 10 1 -0.000150811 -0.000378704 -0.000034694 11 1 0.000146518 0.000422106 0.000023974 12 6 -0.002203169 0.001139413 -0.000064898 13 1 0.000303022 0.000271327 0.000410835 14 1 -0.000518053 -0.000902731 0.000187113 15 1 -0.000257941 0.000180779 0.000133726 16 1 0.000034997 0.000038913 0.000157796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302092 RMS 0.000635641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002167355 RMS 0.000325918 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 23 24 29 30 31 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10244 0.00011 0.01093 0.01154 0.01372 Eigenvalues --- 0.01654 0.01960 0.02572 0.03004 0.03053 Eigenvalues --- 0.03378 0.03513 0.04078 0.04530 0.04829 Eigenvalues --- 0.05003 0.05489 0.05666 0.06320 0.06656 Eigenvalues --- 0.07102 0.07757 0.08411 0.10155 0.10749 Eigenvalues --- 0.11499 0.15363 0.18135 0.31052 0.31207 Eigenvalues --- 0.31679 0.32057 0.32837 0.34274 0.38652 Eigenvalues --- 0.39446 0.40174 0.42137 0.45564 0.49439 Eigenvalues --- 0.57305 0.71462 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 0.58022 0.56631 0.18831 -0.16490 -0.15571 D25 D24 D3 D6 R2 1 -0.15329 -0.15139 0.14939 0.13866 0.11137 RFO step: Lambda0=1.642354037D-06 Lambda=-8.95311920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09689406 RMS(Int)= 0.00518725 Iteration 2 RMS(Cart)= 0.00629743 RMS(Int)= 0.00146638 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00146636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60867 0.00129 0.00000 0.01948 0.01963 2.62830 R2 2.64117 -0.00020 0.00000 -0.00709 -0.00600 2.63517 R3 2.08254 0.00008 0.00000 0.00009 0.00009 2.08264 R4 2.07706 0.00011 0.00000 -0.00020 -0.00020 2.07686 R5 4.00580 0.00030 0.00000 -0.04140 -0.04205 3.96375 R6 2.07989 0.00000 0.00000 0.00085 0.00085 2.08074 R7 2.60951 0.00035 0.00000 0.00692 0.00789 2.61741 R8 2.07666 -0.00002 0.00000 -0.00065 -0.00065 2.07601 R9 4.01354 -0.00011 0.00000 -0.00802 -0.00811 4.00542 R10 2.08007 -0.00011 0.00000 -0.00160 -0.00160 2.07847 R11 2.08230 0.00001 0.00000 0.00023 0.00023 2.08253 R12 2.07932 -0.00011 0.00000 -0.00089 -0.00089 2.07842 R13 2.07737 -0.00012 0.00000 0.00034 0.00034 2.07771 R14 2.61591 -0.00217 0.00000 -0.01899 -0.02010 2.59582 R15 2.07998 -0.00003 0.00000 -0.00033 -0.00033 2.07965 R16 2.07714 0.00002 0.00000 0.00379 0.00379 2.08093 A1 2.11886 -0.00006 0.00000 -0.00655 -0.00818 2.11069 A2 2.08679 0.00003 0.00000 -0.00062 0.00025 2.08703 A3 2.06338 0.00002 0.00000 0.00659 0.00721 2.07059 A4 2.08682 0.00018 0.00000 0.01478 0.01586 2.10268 A5 1.74965 -0.00039 0.00000 -0.02735 -0.03023 1.71942 A6 2.11761 0.00011 0.00000 -0.00490 -0.00530 2.11231 A7 1.76894 0.00019 0.00000 0.01825 0.02036 1.78930 A8 2.00543 -0.00016 0.00000 -0.01113 -0.01144 1.99400 A9 1.54834 -0.00011 0.00000 0.01210 0.01215 1.56049 A10 2.09271 0.00003 0.00000 0.00132 0.00178 2.09449 A11 1.72612 -0.00018 0.00000 0.00867 0.00588 1.73200 A12 2.11856 0.00006 0.00000 0.00066 0.00066 2.11922 A13 1.77511 0.00013 0.00000 -0.00043 0.00126 1.77637 A14 2.00531 -0.00007 0.00000 -0.00422 -0.00437 2.00094 A15 1.54959 0.00001 0.00000 -0.00320 -0.00282 1.54677 A16 2.11665 -0.00011 0.00000 -0.00041 -0.00125 2.11540 A17 2.06615 0.00003 0.00000 -0.00286 -0.00275 2.06340 A18 2.08827 0.00004 0.00000 -0.00110 -0.00092 2.08735 A19 1.55967 -0.00021 0.00000 0.00818 0.01089 1.57056 A20 1.60134 -0.00020 0.00000 -0.04029 -0.03766 1.56369 A21 1.90866 0.00050 0.00000 0.02749 0.02061 1.92928 A22 2.01473 -0.00003 0.00000 -0.00524 -0.00552 2.00921 A23 2.09267 0.00002 0.00000 0.00771 0.00790 2.10058 A24 2.09742 -0.00004 0.00000 -0.00158 -0.00088 2.09653 A25 1.92692 0.00014 0.00000 -0.00728 -0.01441 1.91251 A26 1.58339 -0.00007 0.00000 -0.01093 -0.00813 1.57526 A27 1.57471 -0.00014 0.00000 0.02657 0.02980 1.60451 A28 2.08434 0.00007 0.00000 0.01817 0.01912 2.10346 A29 2.10330 -0.00014 0.00000 -0.02041 -0.02028 2.08302 A30 2.01004 0.00011 0.00000 -0.00124 -0.00156 2.00849 D1 2.94145 -0.00010 0.00000 0.03006 0.02886 2.97031 D2 1.03165 -0.00014 0.00000 0.02030 0.01837 1.05002 D3 -0.62258 0.00021 0.00000 0.02412 0.02383 -0.59876 D4 -0.01693 -0.00008 0.00000 0.03309 0.03265 0.01572 D5 -1.92673 -0.00012 0.00000 0.02333 0.02215 -1.90457 D6 2.70222 0.00023 0.00000 0.02715 0.02761 2.72984 D7 -0.01848 0.00008 0.00000 0.04667 0.04634 0.02786 D8 -2.99283 0.00033 0.00000 0.07666 0.07718 -2.91565 D9 2.94228 0.00006 0.00000 0.04297 0.04190 2.98418 D10 -0.03208 0.00031 0.00000 0.07296 0.07274 0.04067 D11 -0.81677 -0.00016 0.00000 -0.17686 -0.17577 -0.99254 D12 -2.94485 -0.00023 0.00000 -0.19009 -0.18963 -3.13448 D13 1.32820 -0.00034 0.00000 -0.18915 -0.18841 1.13978 D14 -2.96721 -0.00028 0.00000 -0.18933 -0.18876 3.12721 D15 1.18789 -0.00035 0.00000 -0.20256 -0.20262 0.98528 D16 -0.82225 -0.00046 0.00000 -0.20162 -0.20140 -1.02365 D17 1.30612 -0.00010 0.00000 -0.18178 -0.18141 1.12471 D18 -0.82196 -0.00018 0.00000 -0.19500 -0.19526 -1.01722 D19 -2.83210 -0.00029 0.00000 -0.19407 -0.19405 -3.02615 D20 -2.94505 0.00006 0.00000 -0.00495 -0.00380 -2.94885 D21 0.02722 -0.00019 0.00000 -0.03548 -0.03523 -0.00801 D22 -1.04116 0.00011 0.00000 0.00075 0.00230 -1.03886 D23 1.93111 -0.00014 0.00000 -0.02978 -0.02913 1.90198 D24 0.60007 0.00002 0.00000 0.00248 0.00275 0.60282 D25 -2.71084 -0.00024 0.00000 -0.02805 -0.02868 -2.73952 D26 3.10185 0.00013 0.00000 -0.13570 -0.13554 2.96631 D27 -1.16673 0.00009 0.00000 -0.14080 -0.14092 -1.30765 D28 0.97892 0.00009 0.00000 -0.15293 -0.15332 0.82560 D29 -1.03083 0.00014 0.00000 -0.13139 -0.13114 -1.16197 D30 0.98377 0.00010 0.00000 -0.13649 -0.13652 0.84725 D31 3.12943 0.00010 0.00000 -0.14862 -0.14892 2.98051 D32 0.97960 0.00008 0.00000 -0.13644 -0.13614 0.84346 D33 2.99421 0.00004 0.00000 -0.14155 -0.14152 2.85268 D34 -1.14332 0.00004 0.00000 -0.15367 -0.15392 -1.29725 D35 -0.09609 0.00020 0.00000 0.19600 0.19654 0.10045 D36 1.70189 0.00023 0.00000 0.18673 0.18622 1.88811 D37 -1.89286 0.00036 0.00000 0.17781 0.17908 -1.71377 D38 -1.85645 0.00012 0.00000 0.16427 0.16520 -1.69126 D39 -0.05847 0.00015 0.00000 0.15499 0.15488 0.09641 D40 2.62996 0.00028 0.00000 0.14608 0.14774 2.77771 D41 1.71883 0.00027 0.00000 0.16320 0.16256 1.88140 D42 -2.76637 0.00030 0.00000 0.15393 0.15225 -2.61412 D43 -0.07793 0.00042 0.00000 0.14501 0.14511 0.06717 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.351473 0.001800 NO RMS Displacement 0.096959 0.001200 NO Predicted change in Energy=-7.825424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621979 -1.320292 0.144712 2 6 0 1.386257 -0.452813 -0.628453 3 6 0 -1.437261 -0.308505 -0.629934 4 6 0 -0.769873 -1.235339 0.153644 5 1 0 1.116635 -1.963951 0.890103 6 1 0 -1.320665 -1.786422 0.933006 7 1 0 -2.510808 -0.131869 -0.477736 8 1 0 2.478373 -0.416547 -0.510866 9 6 0 -0.590929 1.470475 0.152094 10 1 0 -1.049804 2.047314 -0.664220 11 1 0 -1.212107 1.360813 1.052628 12 6 0 0.775232 1.356585 0.238928 13 1 0 1.427416 1.913228 -0.450933 14 1 0 1.234486 1.091995 1.204163 15 1 0 1.024377 -0.093973 -1.604493 16 1 0 -1.061100 -0.019730 -1.622329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390837 0.000000 3 C 2.421623 2.827204 0.000000 4 C 1.394471 2.423411 1.385071 0.000000 5 H 1.102084 2.159224 3.401969 2.152245 0.000000 6 H 2.147685 3.397660 2.154208 1.102029 2.444133 7 H 3.407953 3.913162 1.098575 2.155723 4.287872 8 H 2.166272 1.099026 3.918934 3.415128 2.492288 9 C 3.042957 2.866629 2.119580 2.711725 3.905856 10 H 3.845777 3.490889 2.387714 3.394565 4.816598 11 H 3.372908 3.587028 2.380826 2.782759 4.062450 12 C 2.682915 2.097528 2.902167 3.018723 3.400961 13 H 3.385140 2.373048 3.629671 3.886781 4.114302 14 H 2.704946 2.401656 3.530375 3.246156 3.074301 15 H 2.173821 1.101080 2.656210 2.759184 3.119028 16 H 2.765257 2.676735 1.099880 2.171773 3.851601 6 7 8 9 10 6 H 0.000000 7 H 2.478745 0.000000 8 H 4.288824 4.997406 0.000000 9 C 3.427786 2.578784 3.663467 0.000000 10 H 4.161973 2.630237 4.306061 1.099854 0.000000 11 H 3.151377 2.501347 4.384423 1.099477 1.856124 12 C 3.840965 3.677929 2.570385 1.373648 2.150242 13 H 4.811927 4.437651 2.556552 2.152531 2.489998 14 H 3.858446 4.284140 2.600823 2.140617 3.101850 15 H 3.847402 3.710600 1.847750 2.853474 3.125932 16 H 3.117420 1.850492 3.731043 2.364393 2.278326 11 12 13 14 15 11 H 0.000000 12 C 2.147473 0.000000 13 H 3.087546 1.100502 0.000000 14 H 2.465977 1.101182 1.857684 0.000000 15 H 3.765443 2.358897 2.349893 3.056013 0.000000 16 H 3.013984 2.954765 3.361727 3.807192 2.086875 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 1.220526 -0.756129 -0.273265 2 6 0 0.301336 -1.416762 0.534869 3 6 0 0.451366 1.406234 0.499289 4 6 0 1.280464 0.636796 -0.300075 5 1 0 1.787175 -1.323810 -1.029065 6 1 0 1.862738 1.118051 -1.102458 7 1 0 0.382879 2.490517 0.336477 8 1 0 0.148333 -2.500424 0.434246 9 6 0 -1.428082 0.741090 -0.220346 10 1 0 -1.929942 1.267039 0.604997 11 1 0 -1.280881 1.336984 -1.132537 12 6 0 -1.459387 -0.630411 -0.290437 13 1 0 -2.060349 -1.212955 0.424121 14 1 0 -1.272351 -1.125891 -1.255900 15 1 0 0.010798 -1.008163 1.515181 16 1 0 0.154257 1.073748 1.504732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795066 3.8902745 2.4749264 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3834749170 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=883444. SCF Done: E(RAM1) = 0.112131284107 A.U. after 14 cycles Convg = 0.5451D-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 0.005316219 0.003883737 -0.003705765 2 6 -0.004781931 -0.002814182 0.003499607 3 6 0.001767262 -0.000023961 0.002102278 4 6 -0.001097364 0.002088900 -0.000323967 5 1 -0.000032856 0.000237848 -0.000614815 6 1 -0.000477463 -0.000880662 -0.001007683 7 1 -0.000129213 -0.000114353 0.000157911 8 1 -0.000594563 -0.000438726 0.001239147 9 6 -0.014666785 -0.000562875 -0.001908431 10 1 0.000176947 0.001784732 0.000277153 11 1 -0.000378217 0.000084941 0.000610321 12 6 0.014132683 -0.002534631 0.001299074 13 1 -0.000075266 -0.000214766 -0.000613041 14 1 0.000761808 0.001210531 0.000088561 15 1 -0.000030929 -0.000804923 -0.000365592 16 1 0.000109669 -0.000901610 -0.000734760 ------------------------------------------------------------------- Cartesian Forces: Max 0.014666785 RMS 0.003395100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013363890 RMS 0.001733841 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 21 22 23 30 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10184 0.00172 0.00744 0.01072 0.01387 Eigenvalues --- 0.01706 0.01944 0.02576 0.03025 0.03045 Eigenvalues --- 0.03379 0.03514 0.04142 0.04540 0.04830 Eigenvalues --- 0.04975 0.05485 0.05680 0.06322 0.06660 Eigenvalues --- 0.07157 0.07770 0.08422 0.10150 0.10691 Eigenvalues --- 0.11539 0.15343 0.18172 0.31052 0.31207 Eigenvalues --- 0.31702 0.32060 0.32913 0.34283 0.38663 Eigenvalues --- 0.39461 0.40232 0.42141 0.45652 0.50967 Eigenvalues --- 0.57376 0.71662 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 0.59125 0.55992 0.17844 -0.17408 -0.15878 D3 D24 D25 D6 R2 1 0.14903 -0.14752 -0.14072 0.13589 0.11417 RFO step: Lambda0=6.737121479D-05 Lambda=-9.19087947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03427399 RMS(Int)= 0.00064389 Iteration 2 RMS(Cart)= 0.00076270 RMS(Int)= 0.00016487 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62830 -0.00697 0.00000 -0.01813 -0.01815 2.61015 R2 2.63517 0.00145 0.00000 0.00566 0.00578 2.64095 R3 2.08264 -0.00057 0.00000 -0.00060 -0.00060 2.08204 R4 2.07686 -0.00047 0.00000 -0.00049 -0.00049 2.07637 R5 3.96375 -0.00081 0.00000 0.03581 0.03571 3.99947 R6 2.08074 0.00007 0.00000 -0.00016 -0.00016 2.08058 R7 2.61741 -0.00174 0.00000 -0.00738 -0.00723 2.61017 R8 2.07601 0.00013 0.00000 0.00049 0.00049 2.07649 R9 4.00542 -0.00061 0.00000 0.00710 0.00711 4.01254 R10 2.07847 0.00046 0.00000 0.00162 0.00162 2.08009 R11 2.08253 -0.00003 0.00000 -0.00011 -0.00011 2.08242 R12 2.07842 0.00066 0.00000 0.00028 0.00028 2.07871 R13 2.07771 0.00071 0.00000 0.00013 0.00013 2.07784 R14 2.59582 0.01336 0.00000 0.02113 0.02100 2.61682 R15 2.07965 0.00023 0.00000 -0.00085 -0.00085 2.07880 R16 2.08093 0.00010 0.00000 -0.00273 -0.00273 2.07820 A1 2.11069 0.00067 0.00000 0.00367 0.00345 2.11413 A2 2.08703 -0.00052 0.00000 0.00213 0.00224 2.08928 A3 2.07059 -0.00006 0.00000 -0.00487 -0.00479 2.06579 A4 2.10268 -0.00059 0.00000 -0.00540 -0.00527 2.09741 A5 1.71942 0.00156 0.00000 0.00840 0.00813 1.72756 A6 2.11231 -0.00034 0.00000 0.00137 0.00129 2.11360 A7 1.78930 -0.00113 0.00000 -0.01368 -0.01347 1.77583 A8 1.99400 0.00056 0.00000 0.00827 0.00820 2.00220 A9 1.56049 0.00043 0.00000 -0.00508 -0.00511 1.55538 A10 2.09449 0.00023 0.00000 0.00160 0.00164 2.09613 A11 1.73200 0.00110 0.00000 0.00299 0.00266 1.73466 A12 2.11922 -0.00081 0.00000 -0.00443 -0.00441 2.11481 A13 1.77637 -0.00073 0.00000 -0.00193 -0.00177 1.77460 A14 2.00094 0.00020 0.00000 0.00187 0.00185 2.00278 A15 1.54677 0.00051 0.00000 0.00093 0.00102 1.54779 A16 2.11540 0.00030 0.00000 0.00078 0.00068 2.11608 A17 2.06340 0.00032 0.00000 0.00133 0.00130 2.06470 A18 2.08735 -0.00046 0.00000 0.00108 0.00104 2.08839 A19 1.57056 0.00141 0.00000 0.00749 0.00784 1.57839 A20 1.56369 0.00137 0.00000 0.01540 0.01562 1.57930 A21 1.92928 -0.00234 0.00000 -0.00979 -0.01050 1.91877 A22 2.00921 -0.00005 0.00000 0.00378 0.00364 2.01285 A23 2.10058 0.00013 0.00000 -0.00563 -0.00559 2.09499 A24 2.09653 -0.00020 0.00000 -0.00276 -0.00267 2.09386 A25 1.91251 -0.00131 0.00000 0.00537 0.00457 1.91708 A26 1.57526 0.00071 0.00000 -0.00362 -0.00337 1.57190 A27 1.60451 0.00052 0.00000 -0.01236 -0.01195 1.59256 A28 2.10346 0.00003 0.00000 -0.00671 -0.00657 2.09689 A29 2.08302 0.00029 0.00000 0.00767 0.00766 2.09067 A30 2.00849 -0.00027 0.00000 0.00363 0.00354 2.01203 D1 2.97031 0.00055 0.00000 -0.01281 -0.01291 2.95740 D2 1.05002 0.00109 0.00000 0.00016 -0.00006 1.04996 D3 -0.59876 -0.00031 0.00000 0.00074 0.00072 -0.59804 D4 0.01572 -0.00004 0.00000 -0.01804 -0.01809 -0.00237 D5 -1.90457 0.00050 0.00000 -0.00507 -0.00524 -1.90981 D6 2.72984 -0.00090 0.00000 -0.00449 -0.00446 2.72538 D7 0.02786 -0.00010 0.00000 -0.02258 -0.02267 0.00520 D8 -2.91565 -0.00096 0.00000 -0.04102 -0.04102 -2.95667 D9 2.98418 0.00044 0.00000 -0.01668 -0.01683 2.96735 D10 0.04067 -0.00042 0.00000 -0.03512 -0.03518 0.00548 D11 -0.99254 0.00012 0.00000 0.05532 0.05549 -0.93706 D12 -3.13448 0.00009 0.00000 0.06290 0.06301 -3.07147 D13 1.13978 0.00032 0.00000 0.05966 0.05977 1.19955 D14 3.12721 0.00055 0.00000 0.06255 0.06263 -3.09334 D15 0.98528 0.00052 0.00000 0.07013 0.07016 1.05543 D16 -1.02365 0.00075 0.00000 0.06689 0.06691 -0.95673 D17 1.12471 -0.00003 0.00000 0.05651 0.05655 1.18126 D18 -1.01722 -0.00006 0.00000 0.06409 0.06408 -0.95314 D19 -3.02615 0.00017 0.00000 0.06085 0.06083 -2.96531 D20 -2.94885 -0.00091 0.00000 -0.00341 -0.00329 -2.95214 D21 -0.00801 0.00005 0.00000 0.01531 0.01533 0.00732 D22 -1.03886 -0.00097 0.00000 -0.00316 -0.00304 -1.04190 D23 1.90198 -0.00001 0.00000 0.01556 0.01558 1.91757 D24 0.60282 0.00015 0.00000 -0.00110 -0.00109 0.60173 D25 -2.73952 0.00111 0.00000 0.01762 0.01753 -2.72199 D26 2.96631 -0.00054 0.00000 0.04524 0.04524 3.01155 D27 -1.30765 -0.00060 0.00000 0.04891 0.04897 -1.25869 D28 0.82560 -0.00075 0.00000 0.05042 0.05041 0.87602 D29 -1.16197 -0.00014 0.00000 0.04738 0.04736 -1.11461 D30 0.84725 -0.00020 0.00000 0.05105 0.05109 0.89834 D31 2.98051 -0.00035 0.00000 0.05256 0.05253 3.03304 D32 0.84346 0.00012 0.00000 0.04936 0.04935 0.89281 D33 2.85268 0.00006 0.00000 0.05303 0.05308 2.90576 D34 -1.29725 -0.00009 0.00000 0.05454 0.05452 -1.24273 D35 0.10045 -0.00045 0.00000 -0.06522 -0.06504 0.03541 D36 1.88811 -0.00043 0.00000 -0.06944 -0.06943 1.81868 D37 -1.71377 -0.00037 0.00000 -0.05718 -0.05697 -1.77075 D38 -1.69126 -0.00070 0.00000 -0.06512 -0.06497 -1.75622 D39 0.09641 -0.00068 0.00000 -0.06934 -0.06936 0.02704 D40 2.77771 -0.00062 0.00000 -0.05708 -0.05690 2.72080 D41 1.88140 -0.00039 0.00000 -0.05376 -0.05377 1.82763 D42 -2.61412 -0.00037 0.00000 -0.05799 -0.05817 -2.67229 D43 0.06717 -0.00031 0.00000 -0.04572 -0.04571 0.02147 Item Value Threshold Converged? Maximum Force 0.013364 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.125892 0.001800 NO RMS Displacement 0.034265 0.001200 NO Predicted change in Energy=-4.712329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618962 -1.321966 0.150847 2 6 0 1.391652 -0.471381 -0.615479 3 6 0 -1.431314 -0.303829 -0.638502 4 6 0 -0.775930 -1.236667 0.141318 5 1 0 1.098973 -1.962655 0.907812 6 1 0 -1.339525 -1.809861 0.895076 7 1 0 -2.507749 -0.130208 -0.502208 8 1 0 2.479983 -0.431877 -0.469650 9 6 0 -0.602765 1.472950 0.177061 10 1 0 -1.088610 2.070142 -0.608638 11 1 0 -1.191134 1.336740 1.095900 12 6 0 0.777849 1.374321 0.218723 13 1 0 1.392603 1.912926 -0.517552 14 1 0 1.280390 1.139681 1.168363 15 1 0 1.046168 -0.121569 -1.600601 16 1 0 -1.037348 -0.005779 -1.622155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381232 0.000000 3 C 2.421427 2.828028 0.000000 4 C 1.397530 2.420087 1.381244 0.000000 5 H 1.101766 2.151738 3.397815 2.151705 0.000000 6 H 2.151184 3.395974 2.151376 1.101971 2.443314 7 H 3.409266 3.915937 1.098833 2.153504 4.284212 8 H 2.154221 1.098767 3.917033 3.409096 2.479489 9 C 3.050387 2.895901 2.123343 2.715380 3.902985 10 H 3.872856 3.551209 2.398766 3.405171 4.832038 11 H 3.352356 3.587326 2.399439 2.775977 4.020694 12 C 2.701817 2.116427 2.903692 3.039322 3.422480 13 H 3.392610 2.386317 3.592094 3.880281 4.139808 14 H 2.744545 2.406240 3.563962 3.306101 3.118539 15 H 2.165877 1.100996 2.663977 2.756405 3.111996 16 H 2.760299 2.670248 1.100734 2.166394 3.846293 6 7 8 9 10 6 H 0.000000 7 H 2.477577 0.000000 8 H 4.283684 4.996953 0.000000 9 C 3.440234 2.580792 3.681024 0.000000 10 H 4.168757 2.620462 4.360536 1.100003 0.000000 11 H 3.156493 2.537590 4.365324 1.099544 1.858451 12 C 3.883264 3.684903 2.575552 1.384760 2.156934 13 H 4.828994 4.403110 2.585110 2.158138 2.487857 14 H 3.954547 4.330523 2.567470 2.154071 3.104135 15 H 3.843210 3.719795 1.852340 2.901992 3.216344 16 H 3.111667 1.852523 3.725781 2.369110 2.310690 11 12 13 14 15 11 H 0.000000 12 C 2.155863 0.000000 13 H 3.100148 1.100054 0.000000 14 H 2.480427 1.099736 1.858174 0.000000 15 H 3.795169 2.370574 2.330704 3.051683 0.000000 16 H 3.035429 2.930606 3.287284 3.804074 2.086843 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 1.251509 -0.703301 -0.283838 2 6 0 0.379370 -1.410672 0.520401 3 6 0 0.390645 1.417301 0.506900 4 6 0 1.254518 0.694201 -0.292276 5 1 0 1.835748 -1.232588 -1.053520 6 1 0 1.837213 1.210655 -1.072073 7 1 0 0.280767 2.500746 0.360243 8 1 0 0.266730 -2.496086 0.392032 9 6 0 -1.460351 0.692665 -0.239625 10 1 0 -1.999900 1.225384 0.557310 11 1 0 -1.317355 1.259426 -1.170931 12 6 0 -1.450210 -0.691844 -0.263935 13 1 0 -2.002192 -1.261765 0.498053 14 1 0 -1.278687 -1.220343 -1.212980 15 1 0 0.084236 -1.031149 1.510880 16 1 0 0.100558 1.055622 1.505226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731318 3.8617408 2.4566697 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2117797181 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=883444. SCF Done: E(RAM1) = 0.111686792800 A.U. after 14 cycles Convg = 0.3104D-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 -0.000125402 -0.000452841 0.000475227 2 6 0.000208948 0.000327507 -0.000611942 3 6 0.000020488 0.000277009 -0.000352532 4 6 -0.000296517 -0.000205493 0.000594175 5 1 0.000083037 -0.000099485 -0.000055134 6 1 -0.000079899 -0.000105853 -0.000153889 7 1 0.000061470 0.000015288 0.000080171 8 1 -0.000010416 -0.000024056 0.000202030 9 6 0.002208958 -0.000274674 0.000084535 10 1 0.000097068 0.000052133 0.000074069 11 1 -0.000010257 -0.000159028 -0.000074061 12 6 -0.002210972 0.000444870 0.000122473 13 1 -0.000183137 -0.000155719 -0.000231493 14 1 0.000126778 0.000181068 -0.000035585 15 1 0.000235032 0.000109584 -0.000026710 16 1 -0.000125180 0.000069691 -0.000091334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210972 RMS 0.000502907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002112369 RMS 0.000264864 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 22 23 30 31 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10223 0.00109 0.01012 0.01125 0.01347 Eigenvalues --- 0.01696 0.01954 0.02573 0.03028 0.03073 Eigenvalues --- 0.03374 0.03507 0.04160 0.04574 0.04825 Eigenvalues --- 0.04974 0.05481 0.05668 0.06312 0.06659 Eigenvalues --- 0.07162 0.07770 0.08398 0.10179 0.10756 Eigenvalues --- 0.11558 0.15361 0.18222 0.31052 0.31207 Eigenvalues --- 0.31723 0.32061 0.32959 0.34288 0.38664 Eigenvalues --- 0.39466 0.40265 0.42151 0.45781 0.51816 Eigenvalues --- 0.57438 0.71861 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 0.59151 0.55923 0.17640 -0.17573 -0.15996 D3 D24 D25 D6 R2 1 0.15092 -0.14620 -0.13853 0.13736 0.11384 RFO step: Lambda0=1.004290412D-06 Lambda=-1.31505715D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03138787 RMS(Int)= 0.00053859 Iteration 2 RMS(Cart)= 0.00065554 RMS(Int)= 0.00015872 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 0.00074 0.00000 0.00378 0.00380 2.61395 R2 2.64095 0.00021 0.00000 -0.00023 -0.00014 2.64081 R3 2.08204 0.00006 0.00000 -0.00002 -0.00002 2.08202 R4 2.07637 0.00002 0.00000 0.00048 0.00048 2.07685 R5 3.99947 0.00017 0.00000 0.00730 0.00725 4.00672 R6 2.08058 -0.00002 0.00000 -0.00081 -0.00081 2.07977 R7 2.61017 0.00036 0.00000 0.00216 0.00223 2.61240 R8 2.07649 -0.00005 0.00000 0.00035 0.00035 2.07684 R9 4.01254 0.00002 0.00000 -0.01376 -0.01377 3.99877 R10 2.08009 0.00006 0.00000 0.00017 0.00017 2.08026 R11 2.08242 -0.00001 0.00000 -0.00071 -0.00071 2.08171 R12 2.07871 -0.00007 0.00000 0.00079 0.00079 2.07949 R13 2.07784 -0.00004 0.00000 0.00053 0.00053 2.07836 R14 2.61682 -0.00211 0.00000 -0.00915 -0.00924 2.60758 R15 2.07880 -0.00002 0.00000 0.00060 0.00060 2.07940 R16 2.07820 -0.00001 0.00000 -0.00024 -0.00024 2.07796 A1 2.11413 -0.00022 0.00000 0.00054 0.00044 2.11458 A2 2.08928 0.00006 0.00000 -0.00207 -0.00202 2.08726 A3 2.06579 0.00015 0.00000 0.00217 0.00220 2.06799 A4 2.09741 -0.00011 0.00000 -0.00619 -0.00612 2.09129 A5 1.72756 0.00004 0.00000 0.01338 0.01298 1.74054 A6 2.11360 0.00015 0.00000 0.00637 0.00640 2.12000 A7 1.77583 0.00007 0.00000 -0.00344 -0.00315 1.77267 A8 2.00220 -0.00002 0.00000 -0.00084 -0.00088 2.00131 A9 1.55538 -0.00014 0.00000 -0.00843 -0.00843 1.54695 A10 2.09613 -0.00015 0.00000 -0.00506 -0.00503 2.09110 A11 1.73466 0.00005 0.00000 0.00036 0.00010 1.73475 A12 2.11481 0.00019 0.00000 0.00508 0.00509 2.11989 A13 1.77460 0.00008 0.00000 -0.00136 -0.00115 1.77345 A14 2.00278 -0.00002 0.00000 -0.00129 -0.00130 2.00148 A15 1.54779 -0.00013 0.00000 0.00501 0.00498 1.55277 A16 2.11608 -0.00027 0.00000 -0.00277 -0.00283 2.11325 A17 2.06470 0.00019 0.00000 0.00361 0.00360 2.06830 A18 2.08839 0.00008 0.00000 0.00030 0.00032 2.08871 A19 1.57839 -0.00011 0.00000 -0.00871 -0.00841 1.56999 A20 1.57930 -0.00020 0.00000 0.01022 0.01050 1.58980 A21 1.91877 0.00036 0.00000 0.00088 0.00015 1.91892 A22 2.01285 0.00004 0.00000 -0.00203 -0.00203 2.01081 A23 2.09499 -0.00014 0.00000 -0.00102 -0.00098 2.09400 A24 2.09386 0.00008 0.00000 0.00187 0.00191 2.09577 A25 1.91708 0.00011 0.00000 0.00318 0.00242 1.91950 A26 1.57190 -0.00009 0.00000 0.00323 0.00354 1.57544 A27 1.59256 -0.00002 0.00000 -0.01010 -0.00977 1.58279 A28 2.09689 -0.00010 0.00000 -0.00490 -0.00485 2.09203 A29 2.09067 0.00007 0.00000 0.00670 0.00676 2.09743 A30 2.01203 0.00003 0.00000 -0.00042 -0.00045 2.01157 D1 2.95740 -0.00014 0.00000 -0.00893 -0.00912 2.94828 D2 1.04996 -0.00020 0.00000 -0.01144 -0.01167 1.03829 D3 -0.59804 -0.00008 0.00000 -0.01101 -0.01107 -0.60911 D4 -0.00237 -0.00008 0.00000 -0.01331 -0.01337 -0.01574 D5 -1.90981 -0.00014 0.00000 -0.01582 -0.01592 -1.92573 D6 2.72538 -0.00003 0.00000 -0.01539 -0.01532 2.71005 D7 0.00520 0.00002 0.00000 -0.01144 -0.01143 -0.00623 D8 -2.95667 0.00005 0.00000 -0.01870 -0.01858 -2.97525 D9 2.96735 -0.00004 0.00000 -0.00755 -0.00765 2.95970 D10 0.00548 -0.00001 0.00000 -0.01481 -0.01481 -0.00932 D11 -0.93706 -0.00008 0.00000 0.05864 0.05866 -0.87840 D12 -3.07147 0.00004 0.00000 0.06186 0.06186 -3.00960 D13 1.19955 0.00001 0.00000 0.06232 0.06235 1.26191 D14 -3.09334 0.00000 0.00000 0.06166 0.06167 -3.03167 D15 1.05543 0.00013 0.00000 0.06488 0.06487 1.12030 D16 -0.95673 0.00010 0.00000 0.06534 0.06536 -0.89137 D17 1.18126 0.00005 0.00000 0.06467 0.06465 1.24591 D18 -0.95314 0.00017 0.00000 0.06789 0.06785 -0.88529 D19 -2.96531 0.00014 0.00000 0.06835 0.06834 -2.89697 D20 -2.95214 0.00013 0.00000 0.00356 0.00371 -2.94844 D21 0.00732 0.00010 0.00000 0.01124 0.01127 0.01860 D22 -1.04190 0.00020 0.00000 0.00022 0.00047 -1.04143 D23 1.91757 0.00017 0.00000 0.00791 0.00804 1.92560 D24 0.60173 0.00010 0.00000 0.00746 0.00754 0.60927 D25 -2.72199 0.00008 0.00000 0.01515 0.01510 -2.70689 D26 3.01155 0.00009 0.00000 0.04790 0.04792 3.05947 D27 -1.25869 0.00013 0.00000 0.04589 0.04586 -1.21283 D28 0.87602 0.00021 0.00000 0.05258 0.05258 0.92860 D29 -1.11461 -0.00003 0.00000 0.04214 0.04217 -1.07244 D30 0.89834 0.00000 0.00000 0.04012 0.04010 0.93844 D31 3.03304 0.00009 0.00000 0.04681 0.04683 3.07987 D32 0.89281 -0.00008 0.00000 0.04181 0.04184 0.93465 D33 2.90576 -0.00004 0.00000 0.03980 0.03977 2.94553 D34 -1.24273 0.00004 0.00000 0.04649 0.04650 -1.19622 D35 0.03541 -0.00001 0.00000 -0.06469 -0.06468 -0.02927 D36 1.81868 -0.00010 0.00000 -0.06092 -0.06101 1.75766 D37 -1.77075 -0.00009 0.00000 -0.05753 -0.05743 -1.82818 D38 -1.75622 -0.00003 0.00000 -0.05381 -0.05371 -1.80994 D39 0.02704 -0.00012 0.00000 -0.05004 -0.05005 -0.02301 D40 2.72080 -0.00011 0.00000 -0.04665 -0.04646 2.67434 D41 1.82763 0.00002 0.00000 -0.05030 -0.05037 1.77726 D42 -2.67229 -0.00007 0.00000 -0.04653 -0.04671 -2.71900 D43 0.02147 -0.00006 0.00000 -0.04313 -0.04312 -0.02165 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.116038 0.001800 NO RMS Displacement 0.031374 0.001200 NO Predicted change in Energy=-7.049792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610537 -1.327692 0.159581 2 6 0 1.396201 -0.478175 -0.598319 3 6 0 -1.424170 -0.294072 -0.646775 4 6 0 -0.783857 -1.239135 0.132934 5 1 0 1.081775 -1.971528 0.919367 6 1 0 -1.361843 -1.823116 0.866696 7 1 0 -2.501422 -0.118558 -0.518086 8 1 0 2.481285 -0.439896 -0.428091 9 6 0 -0.602448 1.463964 0.196897 10 1 0 -1.120327 2.069270 -0.562268 11 1 0 -1.162404 1.303181 1.129747 12 6 0 0.775293 1.387329 0.195335 13 1 0 1.352528 1.914673 -0.578957 14 1 0 1.318684 1.185633 1.129777 15 1 0 1.074753 -0.132385 -1.592477 16 1 0 -1.022378 0.011474 -1.625049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383242 0.000000 3 C 2.420458 2.826789 0.000000 4 C 1.397457 2.422074 1.382423 0.000000 5 H 1.101755 2.152286 3.398003 2.153012 0.000000 6 H 2.153077 3.400285 2.152314 1.101593 2.448687 7 H 3.406689 3.915000 1.099017 2.151640 4.282415 8 H 2.152496 1.099022 3.914290 3.408032 2.473897 9 C 3.044022 2.898080 2.116058 2.709935 3.893736 10 H 3.880246 3.581017 2.384292 3.397361 4.834516 11 H 3.317535 3.564533 2.403282 2.756865 3.975465 12 C 2.720251 2.120263 2.893768 3.055021 3.449648 13 H 3.407186 2.393324 3.548691 3.875233 4.173827 14 H 2.785598 2.400121 3.587327 3.360636 3.173021 15 H 2.171166 1.100568 2.676773 2.767015 3.113174 16 H 2.764902 2.672724 1.100825 2.170581 3.851469 6 7 8 9 10 6 H 0.000000 7 H 2.474224 0.000000 8 H 4.284787 4.993869 0.000000 9 C 3.439507 2.573262 3.677595 0.000000 10 H 4.153425 2.587657 4.391529 1.100420 0.000000 11 H 3.143677 2.555320 4.329163 1.099823 1.857842 12 C 3.914720 3.676075 2.576397 1.379871 2.152296 13 H 4.840329 4.357828 2.615501 2.151051 2.477739 14 H 4.038194 4.359998 2.533957 2.153713 3.097192 15 H 3.852675 3.734105 1.851672 2.926294 3.275209 16 H 3.112837 1.851985 3.729892 2.367606 2.318108 11 12 13 14 15 11 H 0.000000 12 C 2.152876 0.000000 13 H 3.101367 1.100373 0.000000 14 H 2.483871 1.099608 1.858067 0.000000 15 H 3.804764 2.365477 2.301049 3.034360 0.000000 16 H 3.045819 2.904891 3.218175 3.801090 2.102312 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 1.252149 -0.706752 -0.288805 2 6 0 0.372170 -1.419376 0.505652 3 6 0 0.391092 1.407330 0.516088 4 6 0 1.264042 0.690633 -0.281029 5 1 0 1.837430 -1.232963 -1.059787 6 1 0 1.865214 1.215490 -1.040389 7 1 0 0.288977 2.492594 0.376039 8 1 0 0.251513 -2.501084 0.353331 9 6 0 -1.445806 0.702660 -0.262980 10 1 0 -1.989368 1.272616 0.505535 11 1 0 -1.273882 1.237239 -1.208643 12 6 0 -1.467543 -0.676888 -0.242470 13 1 0 -2.010964 -1.204520 0.555726 14 1 0 -1.333511 -1.245674 -1.173949 15 1 0 0.080471 -1.060821 1.504450 16 1 0 0.087490 1.041475 1.508958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840619 3.8530439 2.4523035 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1957789108 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=883444. SCF Done: E(RAM1) = 0.111693813296 A.U. after 13 cycles Convg = 0.9158D-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 0.000375316 0.001062474 -0.001014323 2 6 -0.000324447 -0.000689483 0.001018014 3 6 -0.000436756 -0.000167365 0.000281359 4 6 0.000703396 0.000193044 -0.000670617 5 1 -0.000079551 0.000004263 0.000006210 6 1 0.000031727 0.000169201 0.000246154 7 1 -0.000092670 0.000020313 -0.000123498 8 1 0.000014370 0.000017884 -0.000074745 9 6 -0.003823666 0.000174034 0.000028227 10 1 -0.000131156 -0.000023715 -0.000084019 11 1 0.000023555 0.000210964 0.000083360 12 6 0.003612148 -0.000457612 -0.000104813 13 1 0.000240752 0.000209425 0.000167021 14 1 -0.000002274 -0.000265989 0.000012816 15 1 -0.000357691 -0.000268979 0.000036179 16 1 0.000246948 -0.000188459 0.000192675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823666 RMS 0.000839822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003638784 RMS 0.000451443 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 22 23 30 31 33 34 35 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10289 0.00141 0.01080 0.01193 0.01280 Eigenvalues --- 0.01534 0.01963 0.02553 0.03029 0.03046 Eigenvalues --- 0.03363 0.03507 0.04190 0.04614 0.04815 Eigenvalues --- 0.04973 0.05510 0.05661 0.06297 0.06660 Eigenvalues --- 0.07167 0.07753 0.08397 0.10234 0.10767 Eigenvalues --- 0.11525 0.15372 0.18273 0.31052 0.31208 Eigenvalues --- 0.31742 0.32061 0.32986 0.34289 0.38664 Eigenvalues --- 0.39469 0.40286 0.42153 0.45859 0.52218 Eigenvalues --- 0.57466 0.71858 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 -0.58815 -0.56260 -0.18024 0.17155 0.16199 D3 D24 D25 D6 R2 1 -0.14921 0.14723 0.14493 -0.14018 -0.11117 RFO step: Lambda0=2.659093198D-06 Lambda=-8.08086055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01261222 RMS(Int)= 0.00008802 Iteration 2 RMS(Cart)= 0.00010588 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61395 -0.00143 0.00000 -0.00288 -0.00288 2.61107 R2 2.64081 -0.00015 0.00000 -0.00001 0.00001 2.64082 R3 2.08202 -0.00003 0.00000 0.00022 0.00022 2.08224 R4 2.07685 0.00000 0.00000 -0.00025 -0.00025 2.07660 R5 4.00672 -0.00019 0.00000 -0.00151 -0.00151 4.00520 R6 2.07977 -0.00001 0.00000 0.00039 0.00039 2.08016 R7 2.61240 -0.00024 0.00000 -0.00110 -0.00109 2.61131 R8 2.07684 0.00008 0.00000 -0.00030 -0.00030 2.07654 R9 3.99877 -0.00009 0.00000 0.00619 0.00619 4.00496 R10 2.08026 -0.00013 0.00000 -0.00012 -0.00012 2.08013 R11 2.08171 0.00006 0.00000 0.00049 0.00049 2.08220 R12 2.07949 0.00011 0.00000 -0.00039 -0.00039 2.07910 R13 2.07836 0.00003 0.00000 -0.00042 -0.00042 2.07795 R14 2.60758 0.00364 0.00000 0.00634 0.00633 2.61391 R15 2.07940 0.00011 0.00000 -0.00029 -0.00029 2.07912 R16 2.07796 0.00006 0.00000 0.00001 0.00001 2.07797 A1 2.11458 0.00045 0.00000 0.00082 0.00080 2.11538 A2 2.08726 -0.00015 0.00000 0.00098 0.00099 2.08825 A3 2.06799 -0.00027 0.00000 -0.00188 -0.00187 2.06612 A4 2.09129 0.00016 0.00000 0.00308 0.00309 2.09438 A5 1.74054 -0.00005 0.00000 -0.00655 -0.00662 1.73392 A6 2.12000 -0.00030 0.00000 -0.00429 -0.00428 2.11572 A7 1.77267 -0.00012 0.00000 0.00117 0.00122 1.77389 A8 2.00131 0.00010 0.00000 0.00174 0.00174 2.00305 A9 1.54695 0.00025 0.00000 0.00408 0.00407 1.55102 A10 2.09110 0.00033 0.00000 0.00359 0.00360 2.09469 A11 1.73475 -0.00021 0.00000 -0.00180 -0.00184 1.73291 A12 2.11989 -0.00038 0.00000 -0.00433 -0.00433 2.11557 A13 1.77345 -0.00011 0.00000 0.00056 0.00059 1.77404 A14 2.00148 0.00005 0.00000 0.00164 0.00163 2.00312 A15 1.55277 0.00028 0.00000 -0.00144 -0.00145 1.55132 A16 2.11325 0.00045 0.00000 0.00182 0.00181 2.11507 A17 2.06830 -0.00023 0.00000 -0.00209 -0.00209 2.06621 A18 2.08871 -0.00021 0.00000 -0.00027 -0.00027 2.08844 A19 1.56999 0.00014 0.00000 0.00303 0.00308 1.57306 A20 1.58980 0.00031 0.00000 -0.00321 -0.00318 1.58663 A21 1.91892 -0.00049 0.00000 -0.00050 -0.00061 1.91831 A22 2.01081 -0.00005 0.00000 0.00134 0.00133 2.01215 A23 2.09400 0.00021 0.00000 0.00035 0.00036 2.09436 A24 2.09577 -0.00013 0.00000 -0.00127 -0.00126 2.09451 A25 1.91950 -0.00019 0.00000 -0.00008 -0.00019 1.91931 A26 1.57544 0.00016 0.00000 -0.00097 -0.00092 1.57452 A27 1.58279 -0.00005 0.00000 0.00190 0.00195 1.58474 A28 2.09203 0.00012 0.00000 0.00198 0.00199 2.09402 A29 2.09743 -0.00002 0.00000 -0.00271 -0.00270 2.09473 A30 2.01157 -0.00007 0.00000 0.00042 0.00042 2.01199 D1 2.94828 0.00016 0.00000 0.00276 0.00273 2.95101 D2 1.03829 0.00028 0.00000 0.00453 0.00450 1.04279 D3 -0.60911 0.00008 0.00000 0.00471 0.00470 -0.60441 D4 -0.01574 0.00003 0.00000 0.00346 0.00345 -0.01228 D5 -1.92573 0.00015 0.00000 0.00523 0.00522 -1.92051 D6 2.71005 -0.00004 0.00000 0.00541 0.00542 2.71548 D7 -0.00623 -0.00002 0.00000 0.00571 0.00571 -0.00051 D8 -2.97525 -0.00008 0.00000 0.00937 0.00939 -2.96586 D9 2.95970 0.00011 0.00000 0.00530 0.00528 2.96498 D10 -0.00932 0.00005 0.00000 0.00896 0.00896 -0.00036 D11 -0.87840 0.00018 0.00000 -0.02262 -0.02261 -0.90101 D12 -3.00960 0.00002 0.00000 -0.02433 -0.02433 -3.03393 D13 1.26191 0.00009 0.00000 -0.02476 -0.02475 1.23715 D14 -3.03167 0.00007 0.00000 -0.02399 -0.02398 -3.05566 D15 1.12030 -0.00009 0.00000 -0.02570 -0.02570 1.09460 D16 -0.89137 -0.00002 0.00000 -0.02613 -0.02613 -0.91750 D17 1.24591 -0.00008 0.00000 -0.02673 -0.02673 1.21918 D18 -0.88529 -0.00024 0.00000 -0.02844 -0.02845 -0.91374 D19 -2.89697 -0.00017 0.00000 -0.02887 -0.02887 -2.92584 D20 -2.94844 -0.00017 0.00000 -0.00332 -0.00329 -2.95173 D21 0.01860 -0.00012 0.00000 -0.00720 -0.00719 0.01141 D22 -1.04143 -0.00032 0.00000 -0.00249 -0.00245 -1.04388 D23 1.92560 -0.00026 0.00000 -0.00636 -0.00635 1.91926 D24 0.60927 -0.00019 0.00000 -0.00626 -0.00625 0.60302 D25 -2.70689 -0.00014 0.00000 -0.01014 -0.01014 -2.71703 D26 3.05947 -0.00021 0.00000 -0.01845 -0.01845 3.04102 D27 -1.21283 -0.00025 0.00000 -0.01708 -0.01708 -1.22991 D28 0.92860 -0.00039 0.00000 -0.02002 -0.02002 0.90858 D29 -1.07244 0.00004 0.00000 -0.01505 -0.01504 -1.08748 D30 0.93844 -0.00001 0.00000 -0.01367 -0.01368 0.92477 D31 3.07987 -0.00014 0.00000 -0.01662 -0.01661 3.06326 D32 0.93465 0.00015 0.00000 -0.01365 -0.01364 0.92101 D33 2.94553 0.00010 0.00000 -0.01227 -0.01227 2.93326 D34 -1.19622 -0.00003 0.00000 -0.01521 -0.01521 -1.21143 D35 -0.02927 -0.00007 0.00000 0.02485 0.02486 -0.00441 D36 1.75766 0.00007 0.00000 0.02457 0.02456 1.78222 D37 -1.82818 0.00013 0.00000 0.02388 0.02390 -1.80428 D38 -1.80994 -0.00003 0.00000 0.02121 0.02122 -1.78871 D39 -0.02301 0.00011 0.00000 0.02092 0.02092 -0.00208 D40 2.67434 0.00017 0.00000 0.02024 0.02026 2.69460 D41 1.77726 -0.00009 0.00000 0.01980 0.01979 1.79705 D42 -2.71900 0.00006 0.00000 0.01951 0.01949 -2.69951 D43 -0.02165 0.00011 0.00000 0.01883 0.01883 -0.00282 Item Value Threshold Converged? Maximum Force 0.003639 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.046978 0.001800 NO RMS Displacement 0.012620 0.001200 NO Predicted change in Energy=-3.961518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614194 -1.324300 0.155596 2 6 0 1.395288 -0.476076 -0.605689 3 6 0 -1.427628 -0.298076 -0.644423 4 6 0 -0.780385 -1.236686 0.136341 5 1 0 1.088116 -1.967682 0.914267 6 1 0 -1.351864 -1.814621 0.880304 7 1 0 -2.504689 -0.123348 -0.514421 8 1 0 2.481662 -0.437195 -0.444939 9 6 0 -0.604054 1.467477 0.189911 10 1 0 -1.109579 2.069883 -0.579518 11 1 0 -1.174454 1.315999 1.117715 12 6 0 0.776438 1.381941 0.204819 13 1 0 1.368492 1.914860 -0.554097 14 1 0 1.304063 1.165092 1.144891 15 1 0 1.063033 -0.129768 -1.596338 16 1 0 -1.026426 0.003469 -1.624106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381720 0.000000 3 C 2.421198 2.828788 0.000000 4 C 1.397460 2.421299 1.381848 0.000000 5 H 1.101873 2.151630 3.397950 2.151934 0.000000 6 H 2.151975 3.398047 2.151846 1.101852 2.445012 7 H 3.408613 3.916960 1.098859 2.153193 4.283803 8 H 2.152913 1.098890 3.916848 3.408522 2.476247 9 C 3.046199 2.899612 2.119331 2.710435 3.897237 10 H 3.877146 3.571687 2.390104 3.399150 4.833548 11 H 3.331083 3.575644 2.403012 2.763075 3.992891 12 C 2.711546 2.119463 2.898547 3.047226 3.438085 13 H 3.400704 2.391643 3.567006 3.876418 4.160389 14 H 2.766170 2.401309 3.578357 3.336259 3.148665 15 H 2.167403 1.100776 2.671677 2.761454 3.111542 16 H 2.760787 2.670550 1.100760 2.167416 3.847085 6 7 8 9 10 6 H 0.000000 7 H 2.476827 0.000000 8 H 4.283631 4.996702 0.000000 9 C 3.436281 2.576668 3.681366 0.000000 10 H 4.156820 2.600160 4.381845 1.100213 0.000000 11 H 3.144617 2.550512 4.345430 1.099601 1.858266 12 C 3.899224 3.680896 2.576671 1.383220 2.155344 13 H 4.833929 4.376916 2.604463 2.155142 2.483045 14 H 4.000330 4.349711 2.545903 2.155072 3.101274 15 H 3.847624 3.728166 1.852765 2.919085 3.254632 16 H 3.111821 1.852767 3.727103 2.369045 2.316926 11 12 13 14 15 11 H 0.000000 12 C 2.154926 0.000000 13 H 3.101639 1.100220 0.000000 14 H 2.483255 1.099612 1.858188 0.000000 15 H 3.802982 2.368875 2.315184 3.041232 0.000000 16 H 3.043391 2.914698 3.245607 3.801037 2.093886 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 1.255008 -0.698008 -0.287301 2 6 0 0.384683 -1.414678 0.511490 3 6 0 0.383056 1.414109 0.513239 4 6 0 1.254528 0.699452 -0.286327 5 1 0 1.843397 -1.221004 -1.058273 6 1 0 1.842796 1.224007 -1.056303 7 1 0 0.271280 2.498172 0.372512 8 1 0 0.273554 -2.498527 0.368376 9 6 0 -1.455698 0.691333 -0.253666 10 1 0 -2.000912 1.243454 0.526316 11 1 0 -1.298761 1.238985 -1.194183 12 6 0 -1.456281 -0.691883 -0.250444 13 1 0 -2.000441 -1.239581 0.533394 14 1 0 -1.302479 -1.244261 -1.188724 15 1 0 0.091251 -1.048541 1.507255 16 1 0 0.088536 1.045344 1.507695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756937 3.8587363 2.4541750 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1990520374 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=883444. SCF Done: E(RAM1) = 0.111655224524 A.U. after 12 cycles Convg = 0.4803D-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 -0.000016809 -0.000167052 0.000092708 2 6 0.000017445 0.000078887 -0.000079310 3 6 0.000067713 -0.000006104 0.000052109 4 6 -0.000059187 -0.000060843 -0.000014929 5 1 0.000003922 0.000029534 0.000014694 6 1 -0.000009875 0.000029372 0.000002432 7 1 0.000005371 -0.000004852 -0.000004376 8 1 -0.000007472 0.000009190 -0.000025456 9 6 0.000377735 -0.000045906 -0.000052142 10 1 0.000019835 0.000001995 0.000005384 11 1 0.000002600 0.000017567 0.000006366 12 6 -0.000355956 0.000059949 0.000000744 13 1 -0.000010058 -0.000003341 0.000012214 14 1 -0.000023741 -0.000007135 0.000012537 15 1 0.000039419 0.000036562 -0.000000138 16 1 -0.000050942 0.000032176 -0.000022838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377735 RMS 0.000085873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000372720 RMS 0.000047065 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 33 34 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10283 0.00074 0.01025 0.01191 0.01264 Eigenvalues --- 0.01615 0.01955 0.02551 0.03024 0.03062 Eigenvalues --- 0.03357 0.03504 0.04207 0.04653 0.04798 Eigenvalues --- 0.04956 0.05510 0.05677 0.06282 0.06669 Eigenvalues --- 0.07198 0.07756 0.08366 0.10262 0.10775 Eigenvalues --- 0.11504 0.15364 0.18230 0.31052 0.31209 Eigenvalues --- 0.31746 0.32066 0.32992 0.34289 0.38666 Eigenvalues --- 0.39474 0.40325 0.42166 0.45886 0.52573 Eigenvalues --- 0.57649 0.72051 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 -0.58963 -0.56200 -0.18161 0.17081 0.16090 D24 D3 D25 D6 R2 1 0.14903 -0.14858 0.14385 -0.13547 -0.11119 RFO step: Lambda0=2.435476257D-08 Lambda=-3.21630121D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637002 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61107 0.00015 0.00000 0.00075 0.00075 2.61182 R2 2.64082 0.00002 0.00000 0.00016 0.00017 2.64099 R3 2.08224 -0.00001 0.00000 -0.00021 -0.00021 2.08203 R4 2.07660 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R5 4.00520 0.00002 0.00000 -0.00139 -0.00139 4.00381 R6 2.08016 0.00000 0.00000 -0.00003 -0.00003 2.08014 R7 2.61131 0.00000 0.00000 -0.00005 -0.00005 2.61127 R8 2.07654 -0.00001 0.00000 0.00013 0.00013 2.07668 R9 4.00496 0.00001 0.00000 0.00051 0.00051 4.00547 R10 2.08013 0.00001 0.00000 0.00003 0.00003 2.08016 R11 2.08220 -0.00001 0.00000 -0.00011 -0.00011 2.08209 R12 2.07910 -0.00001 0.00000 0.00003 0.00003 2.07913 R13 2.07795 0.00000 0.00000 0.00016 0.00016 2.07810 R14 2.61391 -0.00037 0.00000 -0.00151 -0.00152 2.61239 R15 2.07912 -0.00002 0.00000 -0.00002 -0.00002 2.07909 R16 2.07797 0.00000 0.00000 0.00009 0.00009 2.07806 A1 2.11538 -0.00006 0.00000 -0.00089 -0.00089 2.11449 A2 2.08825 0.00002 0.00000 0.00005 0.00006 2.08830 A3 2.06612 0.00003 0.00000 0.00066 0.00066 2.06678 A4 2.09438 -0.00001 0.00000 -0.00006 -0.00006 2.09433 A5 1.73392 0.00001 0.00000 -0.00052 -0.00053 1.73339 A6 2.11572 0.00004 0.00000 0.00109 0.00109 2.11680 A7 1.77389 0.00001 0.00000 0.00008 0.00009 1.77398 A8 2.00305 -0.00002 0.00000 -0.00096 -0.00097 2.00208 A9 1.55102 -0.00003 0.00000 0.00035 0.00035 1.55138 A10 2.09469 -0.00003 0.00000 -0.00094 -0.00093 2.09376 A11 1.73291 0.00002 0.00000 0.00251 0.00250 1.73541 A12 2.11557 0.00004 0.00000 0.00153 0.00152 2.11709 A13 1.77404 0.00001 0.00000 -0.00030 -0.00029 1.77376 A14 2.00312 -0.00002 0.00000 -0.00105 -0.00105 2.00207 A15 1.55132 -0.00003 0.00000 -0.00111 -0.00111 1.55021 A16 2.11507 -0.00003 0.00000 -0.00004 -0.00005 2.11502 A17 2.06621 0.00003 0.00000 0.00034 0.00034 2.06655 A18 2.08844 -0.00001 0.00000 -0.00040 -0.00039 2.08805 A19 1.57306 -0.00001 0.00000 0.00223 0.00224 1.57530 A20 1.58663 -0.00002 0.00000 -0.00287 -0.00285 1.58378 A21 1.91831 0.00005 0.00000 0.00128 0.00124 1.91955 A22 2.01215 0.00001 0.00000 -0.00030 -0.00030 2.01185 A23 2.09436 -0.00002 0.00000 -0.00040 -0.00040 2.09396 A24 2.09451 0.00000 0.00000 0.00038 0.00038 2.09489 A25 1.91931 0.00002 0.00000 -0.00116 -0.00120 1.91811 A26 1.57452 -0.00002 0.00000 -0.00192 -0.00190 1.57261 A27 1.58474 0.00001 0.00000 0.00325 0.00327 1.58801 A28 2.09402 -0.00001 0.00000 0.00055 0.00056 2.09457 A29 2.09473 -0.00001 0.00000 -0.00058 -0.00058 2.09416 A30 2.01199 0.00001 0.00000 -0.00002 -0.00002 2.01197 D1 2.95101 -0.00002 0.00000 0.00062 0.00061 2.95162 D2 1.04279 -0.00003 0.00000 0.00089 0.00089 1.04368 D3 -0.60441 -0.00001 0.00000 0.00057 0.00057 -0.60384 D4 -0.01228 0.00001 0.00000 0.00172 0.00171 -0.01057 D5 -1.92051 0.00000 0.00000 0.00199 0.00199 -1.91852 D6 2.71548 0.00002 0.00000 0.00167 0.00167 2.71715 D7 -0.00051 0.00000 0.00000 0.00202 0.00202 0.00151 D8 -2.96586 0.00004 0.00000 0.00269 0.00269 -2.96317 D9 2.96498 -0.00003 0.00000 0.00088 0.00087 2.96586 D10 -0.00036 0.00000 0.00000 0.00155 0.00154 0.00118 D11 -0.90101 -0.00002 0.00000 -0.01177 -0.01177 -0.91278 D12 -3.03393 -0.00002 0.00000 -0.01128 -0.01128 -3.04521 D13 1.23715 -0.00003 0.00000 -0.01126 -0.01126 1.22589 D14 -3.05566 -0.00002 0.00000 -0.01155 -0.01155 -3.06721 D15 1.09460 -0.00001 0.00000 -0.01105 -0.01106 1.08354 D16 -0.91750 -0.00002 0.00000 -0.01104 -0.01104 -0.92854 D17 1.21918 0.00001 0.00000 -0.01064 -0.01064 1.20854 D18 -0.91374 0.00002 0.00000 -0.01015 -0.01015 -0.92390 D19 -2.92584 0.00001 0.00000 -0.01013 -0.01013 -2.93598 D20 -2.95173 0.00002 0.00000 0.00106 0.00107 -2.95066 D21 0.01141 -0.00001 0.00000 0.00046 0.00046 0.01187 D22 -1.04388 0.00004 0.00000 0.00203 0.00204 -1.04184 D23 1.91926 0.00001 0.00000 0.00143 0.00144 1.92069 D24 0.60302 0.00003 0.00000 0.00259 0.00260 0.60562 D25 -2.71703 0.00000 0.00000 0.00199 0.00199 -2.71504 D26 3.04102 0.00001 0.00000 -0.01105 -0.01105 3.02997 D27 -1.22991 0.00002 0.00000 -0.01134 -0.01134 -1.24125 D28 0.90858 0.00002 0.00000 -0.01187 -0.01187 0.89671 D29 -1.08748 0.00000 0.00000 -0.01126 -0.01126 -1.09874 D30 0.92477 0.00001 0.00000 -0.01155 -0.01155 0.91322 D31 3.06326 0.00001 0.00000 -0.01208 -0.01208 3.05118 D32 0.92101 -0.00003 0.00000 -0.01260 -0.01259 0.90841 D33 2.93326 -0.00002 0.00000 -0.01288 -0.01288 2.92037 D34 -1.21143 -0.00002 0.00000 -0.01341 -0.01341 -1.22485 D35 -0.00441 0.00002 0.00000 0.01384 0.01384 0.00943 D36 1.78222 0.00001 0.00000 0.01093 0.01092 1.79314 D37 -1.80428 0.00000 0.00000 0.01082 0.01082 -1.79346 D38 -1.78871 0.00000 0.00000 0.01039 0.01039 -1.77832 D39 -0.00208 -0.00001 0.00000 0.00748 0.00748 0.00539 D40 2.69460 -0.00002 0.00000 0.00737 0.00738 2.70198 D41 1.79705 0.00003 0.00000 0.01128 0.01128 1.80833 D42 -2.69951 0.00002 0.00000 0.00837 0.00836 -2.69115 D43 -0.00282 0.00001 0.00000 0.00826 0.00826 0.00544 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.021213 0.001800 NO RMS Displacement 0.006370 0.001200 NO Predicted change in Energy=-1.599260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615706 -1.325071 0.153889 2 6 0 1.393936 -0.474339 -0.608253 3 6 0 -1.428427 -0.299606 -0.641258 4 6 0 -0.779033 -1.237909 0.138043 5 1 0 1.092270 -1.968617 0.910606 6 1 0 -1.348763 -1.815269 0.883707 7 1 0 -2.505112 -0.125156 -0.507230 8 1 0 2.480797 -0.435110 -0.450937 9 6 0 -0.602920 1.469281 0.184754 10 1 0 -1.101259 2.069916 -0.590744 11 1 0 -1.180293 1.324082 1.109342 12 6 0 0.776405 1.380188 0.209299 13 1 0 1.375775 1.913839 -0.543317 14 1 0 1.296162 1.158960 1.152785 15 1 0 1.059223 -0.125429 -1.597143 16 1 0 -1.032260 0.001209 -1.623230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382117 0.000000 3 C 2.421222 2.827959 0.000000 4 C 1.397549 2.421113 1.381823 0.000000 5 H 1.101764 2.151930 3.398204 2.152338 0.000000 6 H 2.152224 3.398005 2.151534 1.101795 2.445993 7 H 3.408282 3.915956 1.098931 2.152661 4.283663 8 H 2.153232 1.098887 3.916198 3.408500 2.476580 9 C 3.048673 2.897232 2.119603 2.713314 3.901239 10 H 3.876646 3.563641 2.392535 3.402450 4.834807 11 H 3.340137 3.579260 2.400527 2.769157 4.005734 12 C 2.710595 2.118728 2.899386 3.046129 3.436000 13 H 3.399168 2.389130 3.573861 3.878269 4.155446 14 H 2.762467 2.403847 3.573427 3.328831 3.143558 15 H 2.168401 1.100761 2.670665 2.761823 3.112433 16 H 2.762781 2.672592 1.100776 2.168322 3.848917 6 7 8 9 10 6 H 0.000000 7 H 2.475547 0.000000 8 H 4.283882 4.995851 0.000000 9 C 3.439925 2.576704 3.679690 0.000000 10 H 4.162922 2.606936 4.373307 1.100227 0.000000 11 H 3.151954 2.543372 4.351184 1.099684 1.858172 12 C 3.896423 3.680738 2.576076 1.382418 2.154394 13 H 4.833814 4.384073 2.597531 2.154752 2.482399 14 H 3.989244 4.342152 2.552712 2.154041 3.101186 15 H 3.848191 3.727250 1.852178 2.912212 3.240379 16 H 3.111993 1.852220 3.729103 2.368201 2.313079 11 12 13 14 15 11 H 0.000000 12 C 2.154506 0.000000 13 H 3.100416 1.100208 0.000000 14 H 2.482334 1.099662 1.858210 0.000000 15 H 3.800207 2.368565 2.317190 3.044323 0.000000 16 H 3.039548 2.920790 3.259294 3.803708 2.095475 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 1.255110 -0.700250 -0.285345 2 6 0 0.381700 -1.413358 0.513955 3 6 0 0.385288 1.414596 0.510364 4 6 0 1.256057 0.697297 -0.287559 5 1 0 1.843386 -1.226189 -1.054242 6 1 0 1.844220 1.219799 -1.058926 7 1 0 0.274515 2.498325 0.365760 8 1 0 0.269512 -2.497517 0.374076 9 6 0 -1.456975 0.691751 -0.248765 10 1 0 -2.000491 1.236954 0.537265 11 1 0 -1.305062 1.246837 -1.185838 12 6 0 -1.455304 -0.690650 -0.255533 13 1 0 -2.001505 -1.245397 0.521885 14 1 0 -1.296891 -1.235456 -1.197523 15 1 0 0.085755 -1.044569 1.507981 16 1 0 0.091304 1.050898 1.506860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777734 3.8572817 2.4539532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1992921782 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=883444. SCF Done: E(RAM1) = 0.111656608660 A.U. after 12 cycles Convg = 0.6820D-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 0.000013964 0.000250507 -0.000216718 2 6 -0.000037158 -0.000168999 0.000168945 3 6 -0.000145563 0.000019696 -0.000073641 4 6 0.000152206 0.000041447 -0.000029738 5 1 0.000002740 -0.000012691 0.000012727 6 1 0.000003865 -0.000025760 0.000024875 7 1 -0.000005307 0.000019663 -0.000008142 8 1 0.000008248 -0.000018585 0.000032083 9 6 -0.000579636 0.000052654 0.000064403 10 1 -0.000036808 0.000003295 0.000009322 11 1 0.000007679 -0.000030114 -0.000011958 12 6 0.000528923 -0.000041475 0.000020061 13 1 0.000021547 -0.000001951 -0.000034153 14 1 0.000050773 0.000007741 -0.000011889 15 1 -0.000056360 -0.000047341 0.000012548 16 1 0.000070887 -0.000048088 0.000041274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579636 RMS 0.000134714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000574153 RMS 0.000074961 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 33 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10307 0.00152 0.01107 0.01183 0.01235 Eigenvalues --- 0.01650 0.01950 0.02552 0.03021 0.03052 Eigenvalues --- 0.03352 0.03501 0.04142 0.04654 0.04779 Eigenvalues --- 0.04941 0.05514 0.05674 0.06267 0.06683 Eigenvalues --- 0.07247 0.07729 0.08235 0.10273 0.10756 Eigenvalues --- 0.11494 0.15349 0.18204 0.31052 0.31210 Eigenvalues --- 0.31754 0.32070 0.33006 0.34292 0.38666 Eigenvalues --- 0.39480 0.40381 0.42183 0.46011 0.52979 Eigenvalues --- 0.57774 0.72137 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 0.59026 0.56259 0.17877 -0.17244 -0.15998 D3 D24 D25 D6 R7 1 0.14873 -0.14753 -0.14139 0.13807 -0.11058 RFO step: Lambda0=2.617272288D-08 Lambda=-3.96065727D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439748 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 -0.00028 0.00000 -0.00048 -0.00048 2.61135 R2 2.64099 -0.00004 0.00000 -0.00012 -0.00012 2.64087 R3 2.08203 0.00002 0.00000 0.00014 0.00014 2.08217 R4 2.07660 0.00001 0.00000 0.00000 0.00000 2.07660 R5 4.00381 -0.00001 0.00000 0.00102 0.00102 4.00483 R6 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R7 2.61127 0.00003 0.00000 0.00006 0.00006 2.61133 R8 2.07668 0.00001 0.00000 -0.00008 -0.00008 2.07659 R9 4.00547 -0.00001 0.00000 -0.00064 -0.00064 4.00483 R10 2.08016 -0.00002 0.00000 -0.00002 -0.00002 2.08015 R11 2.08209 0.00003 0.00000 0.00008 0.00008 2.08217 R12 2.07913 0.00001 0.00000 -0.00002 -0.00002 2.07911 R13 2.07810 -0.00001 0.00000 -0.00009 -0.00009 2.07802 R14 2.61239 0.00057 0.00000 0.00091 0.00091 2.61330 R15 2.07909 0.00003 0.00000 0.00002 0.00002 2.07911 R16 2.07806 0.00001 0.00000 -0.00005 -0.00005 2.07801 A1 2.11449 0.00009 0.00000 0.00055 0.00055 2.11503 A2 2.08830 -0.00004 0.00000 -0.00012 -0.00012 2.08819 A3 2.06678 -0.00005 0.00000 -0.00038 -0.00038 2.06639 A4 2.09433 0.00003 0.00000 0.00004 0.00004 2.09436 A5 1.73339 -0.00001 0.00000 0.00044 0.00043 1.73382 A6 2.11680 -0.00007 0.00000 -0.00062 -0.00062 2.11618 A7 1.77398 -0.00002 0.00000 -0.00004 -0.00003 1.77394 A8 2.00208 0.00003 0.00000 0.00054 0.00054 2.00263 A9 1.55138 0.00004 0.00000 -0.00034 -0.00034 1.55104 A10 2.09376 0.00005 0.00000 0.00060 0.00060 2.09436 A11 1.73541 -0.00005 0.00000 -0.00161 -0.00162 1.73379 A12 2.11709 -0.00007 0.00000 -0.00094 -0.00094 2.11615 A13 1.77376 -0.00002 0.00000 0.00019 0.00019 1.77395 A14 2.00207 0.00002 0.00000 0.00058 0.00058 2.00265 A15 1.55021 0.00005 0.00000 0.00085 0.00085 1.55106 A16 2.11502 0.00006 0.00000 0.00001 0.00001 2.11503 A17 2.06655 -0.00005 0.00000 -0.00019 -0.00018 2.06637 A18 2.08805 -0.00001 0.00000 0.00017 0.00017 2.08821 A19 1.57530 0.00000 0.00000 -0.00142 -0.00141 1.57389 A20 1.58378 0.00004 0.00000 0.00202 0.00202 1.58580 A21 1.91955 -0.00007 0.00000 -0.00073 -0.00075 1.91881 A22 2.01185 -0.00001 0.00000 0.00013 0.00013 2.01199 A23 2.09396 0.00003 0.00000 0.00027 0.00027 2.09424 A24 2.09489 -0.00001 0.00000 -0.00032 -0.00032 2.09456 A25 1.91811 -0.00004 0.00000 0.00076 0.00074 1.91885 A26 1.57261 0.00003 0.00000 0.00126 0.00127 1.57388 A27 1.58801 -0.00002 0.00000 -0.00225 -0.00224 1.58577 A28 2.09457 0.00001 0.00000 -0.00035 -0.00035 2.09423 A29 2.09416 0.00002 0.00000 0.00041 0.00041 2.09456 A30 2.01197 -0.00002 0.00000 0.00001 0.00001 2.01199 D1 2.95162 0.00003 0.00000 -0.00033 -0.00034 2.95129 D2 1.04368 0.00005 0.00000 -0.00059 -0.00060 1.04308 D3 -0.60384 0.00002 0.00000 -0.00033 -0.00033 -0.60418 D4 -0.01057 0.00000 0.00000 -0.00060 -0.00060 -0.01118 D5 -1.91852 0.00002 0.00000 -0.00086 -0.00087 -1.91938 D6 2.71715 -0.00001 0.00000 -0.00060 -0.00060 2.71654 D7 0.00151 -0.00001 0.00000 -0.00150 -0.00150 0.00001 D8 -2.96317 -0.00004 0.00000 -0.00149 -0.00149 -2.96466 D9 2.96586 0.00002 0.00000 -0.00121 -0.00121 2.96465 D10 0.00118 -0.00001 0.00000 -0.00120 -0.00120 -0.00002 D11 -0.91278 0.00005 0.00000 0.00809 0.00809 -0.90468 D12 -3.04521 0.00003 0.00000 0.00776 0.00776 -3.03746 D13 1.22589 0.00005 0.00000 0.00774 0.00774 1.23363 D14 -3.06721 0.00003 0.00000 0.00791 0.00791 -3.05929 D15 1.08354 0.00001 0.00000 0.00758 0.00758 1.09112 D16 -0.92854 0.00003 0.00000 0.00756 0.00756 -0.92098 D17 1.20854 -0.00001 0.00000 0.00743 0.00743 1.21597 D18 -0.92390 -0.00003 0.00000 0.00710 0.00710 -0.91680 D19 -2.93598 -0.00001 0.00000 0.00708 0.00708 -2.92890 D20 -2.95066 -0.00001 0.00000 -0.00068 -0.00068 -2.95134 D21 0.01187 0.00001 0.00000 -0.00073 -0.00073 0.01114 D22 -1.04184 -0.00005 0.00000 -0.00131 -0.00130 -1.04314 D23 1.92069 -0.00003 0.00000 -0.00135 -0.00135 1.91934 D24 0.60562 -0.00004 0.00000 -0.00150 -0.00150 0.60412 D25 -2.71504 -0.00002 0.00000 -0.00154 -0.00154 -2.71658 D26 3.02997 -0.00002 0.00000 0.00769 0.00769 3.03766 D27 -1.24125 -0.00003 0.00000 0.00782 0.00782 -1.23343 D28 0.89671 -0.00005 0.00000 0.00818 0.00817 0.90489 D29 -1.09874 0.00001 0.00000 0.00782 0.00782 -1.09092 D30 0.91322 0.00000 0.00000 0.00795 0.00795 0.92117 D31 3.05118 -0.00001 0.00000 0.00831 0.00831 3.05949 D32 0.90841 0.00004 0.00000 0.00861 0.00862 0.91703 D33 2.92037 0.00003 0.00000 0.00875 0.00875 2.92912 D34 -1.22485 0.00002 0.00000 0.00910 0.00910 -1.21575 D35 0.00943 -0.00004 0.00000 -0.00954 -0.00954 -0.00011 D36 1.79314 -0.00003 0.00000 -0.00762 -0.00763 1.78552 D37 -1.79346 -0.00001 0.00000 -0.00743 -0.00743 -1.80089 D38 -1.77832 -0.00002 0.00000 -0.00741 -0.00741 -1.78573 D39 0.00539 0.00000 0.00000 -0.00549 -0.00549 -0.00010 D40 2.70198 0.00002 0.00000 -0.00530 -0.00529 2.69668 D41 1.80833 -0.00005 0.00000 -0.00766 -0.00766 1.80067 D42 -2.69115 -0.00003 0.00000 -0.00574 -0.00574 -2.69689 D43 0.00544 -0.00001 0.00000 -0.00555 -0.00555 -0.00011 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.014774 0.001800 NO RMS Displacement 0.004398 0.001200 NO Predicted change in Energy=-1.967193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614667 -1.324662 0.155013 2 6 0 1.394839 -0.475568 -0.606513 3 6 0 -1.427815 -0.298532 -0.643457 4 6 0 -0.779961 -1.237184 0.136761 5 1 0 1.089466 -1.967734 0.913347 6 1 0 -1.350966 -1.814679 0.881406 7 1 0 -2.504762 -0.123887 -0.512176 8 1 0 2.481372 -0.436593 -0.446881 9 6 0 -0.603679 1.467910 0.188268 10 1 0 -1.106985 2.069927 -0.582926 11 1 0 -1.176217 1.318416 1.115121 12 6 0 0.776392 1.381383 0.206225 13 1 0 1.370741 1.914507 -0.550746 14 1 0 1.301568 1.163166 1.147378 15 1 0 1.061895 -0.128308 -1.596586 16 1 0 -1.028349 0.002807 -1.623921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421204 2.828442 0.000000 4 C 1.397487 2.421213 1.381856 0.000000 5 H 1.101838 2.151694 3.398025 2.152102 0.000000 6 H 2.152087 3.398025 2.151701 1.101837 2.445435 7 H 3.408494 3.916563 1.098886 2.153019 4.283732 8 H 2.153028 1.098887 3.916560 3.408500 2.476291 9 C 3.046954 2.898769 2.119265 2.711322 3.898221 10 H 3.877095 3.569205 2.390856 3.400276 4.833832 11 H 3.333906 3.576693 2.402169 2.765013 3.996599 12 C 2.711357 2.119266 2.898724 3.046958 3.437241 13 H 3.400288 2.390847 3.569041 3.877028 4.158663 14 H 2.765124 2.402142 3.576756 3.334035 3.146791 15 H 2.167804 1.100766 2.671346 2.761618 3.111914 16 H 2.761571 2.671292 1.100766 2.167781 3.847843 6 7 8 9 10 6 H 0.000000 7 H 2.476306 0.000000 8 H 4.283723 4.996356 0.000000 9 C 3.437190 2.576540 3.680772 0.000000 10 H 4.158600 2.602231 4.379206 1.100218 0.000000 11 H 3.146656 2.548208 4.347166 1.099638 1.858205 12 C 3.898248 3.680748 2.576536 1.382897 2.154984 13 H 4.833796 4.379048 2.602298 2.154977 2.482804 14 H 3.996779 4.347272 2.548103 2.154699 3.101176 15 H 3.847882 3.727869 1.852504 2.916806 3.250198 16 H 3.111913 1.852518 3.727818 2.368734 2.315780 11 12 13 14 15 11 H 0.000000 12 C 2.154701 0.000000 13 H 3.101198 1.100217 0.000000 14 H 2.482853 1.099636 1.858204 0.000000 15 H 3.802040 2.368714 2.315656 3.042152 0.000000 16 H 3.042210 2.916675 3.249913 3.801979 2.094531 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 1.255144 -0.698665 -0.286671 2 6 0 0.383804 -1.414217 0.512269 3 6 0 0.383634 1.414225 0.512324 4 6 0 1.255053 0.698822 -0.286646 5 1 0 1.843140 -1.222598 -1.057256 6 1 0 1.843002 1.222837 -1.057210 7 1 0 0.272125 2.498181 0.370353 8 1 0 0.272400 -2.498175 0.370223 9 6 0 -1.456039 0.691381 -0.252126 10 1 0 -2.000901 1.241363 0.529618 11 1 0 -1.300728 1.241311 -1.191626 12 6 0 -1.455983 -0.691516 -0.252046 13 1 0 -2.000727 -1.241442 0.529819 14 1 0 -1.300729 -1.241542 -1.191496 15 1 0 0.089436 -1.047323 1.507468 16 1 0 0.089294 1.047207 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765003 3.8582709 2.4541493 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1996954146 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=883444. SCF Done: E(RAM1) = 0.111654646743 A.U. after 11 cycles Convg = 0.7903D-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 -0.000002218 0.000010975 -0.000005449 2 6 0.000003433 -0.000008387 0.000001751 3 6 -0.000008669 -0.000001887 -0.000002293 4 6 0.000012143 -0.000000930 -0.000000171 5 1 -0.000002456 -0.000002655 0.000001206 6 1 -0.000000408 -0.000002316 0.000001312 7 1 -0.000000285 0.000002953 -0.000000004 8 1 -0.000000056 0.000001554 0.000000663 9 6 -0.000015148 0.000002888 0.000002166 10 1 -0.000001458 -0.000002271 -0.000001425 11 1 0.000000300 0.000000202 -0.000000776 12 6 0.000014686 0.000003499 0.000003087 13 1 0.000002090 0.000000896 -0.000000479 14 1 0.000000598 -0.000002180 0.000000036 15 1 -0.000000803 -0.000002143 0.000000533 16 1 -0.000001749 -0.000000197 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015148 RMS 0.000004599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017999 RMS 0.000002737 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 22 23 30 31 33 34 35 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10313 0.00161 0.01049 0.01196 0.01253 Eigenvalues --- 0.01684 0.01957 0.02554 0.03018 0.03073 Eigenvalues --- 0.03348 0.03502 0.04118 0.04687 0.04774 Eigenvalues --- 0.04937 0.05513 0.05702 0.06269 0.06692 Eigenvalues --- 0.07237 0.07720 0.08201 0.10306 0.10770 Eigenvalues --- 0.11494 0.15347 0.18136 0.31052 0.31210 Eigenvalues --- 0.31766 0.32073 0.33019 0.34294 0.38667 Eigenvalues --- 0.39481 0.40421 0.42186 0.46061 0.53525 Eigenvalues --- 0.57836 0.72236 Eigenvectors required to have negative eigenvalues: R5 R9 D40 D42 R14 1 -0.58931 -0.56384 -0.17842 0.17343 0.16282 D24 D25 D3 D6 R7 1 0.15065 0.14666 -0.14441 -0.12981 0.11133 RFO step: Lambda0=2.421266659D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R2 2.64087 0.00000 0.00000 -0.00002 -0.00002 2.64085 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00483 0.00000 0.00000 -0.00002 -0.00002 4.00481 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00483 0.00000 0.00000 0.00001 0.00001 4.00484 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08014 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61330 0.00002 0.00000 0.00004 0.00004 2.61334 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11503 0.00001 0.00000 0.00003 0.00003 2.11507 A2 2.08819 0.00000 0.00000 0.00002 0.00002 2.08821 A3 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06634 A4 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A5 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73378 A6 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11614 A7 1.77394 0.00000 0.00000 -0.00001 -0.00001 1.77393 A8 2.00263 0.00000 0.00000 0.00003 0.00003 2.00266 A9 1.55104 0.00000 0.00000 0.00004 0.00004 1.55108 A10 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A11 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A12 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11615 A13 1.77395 0.00000 0.00000 -0.00002 -0.00002 1.77393 A14 2.00265 0.00000 0.00000 0.00000 0.00000 2.00266 A15 1.55106 0.00000 0.00000 0.00000 0.00000 1.55106 A16 2.11503 0.00000 0.00000 0.00003 0.00003 2.11506 A17 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A18 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A19 1.57389 0.00000 0.00000 -0.00001 -0.00001 1.57388 A20 1.58580 0.00000 0.00000 -0.00003 -0.00003 1.58577 A21 1.91881 0.00000 0.00000 0.00003 0.00003 1.91883 A22 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A23 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09423 A24 2.09456 0.00000 0.00000 0.00000 0.00000 2.09457 A25 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91885 A26 1.57388 0.00000 0.00000 -0.00001 -0.00001 1.57387 A27 1.58577 0.00000 0.00000 0.00001 0.00001 1.58578 A28 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A29 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 2.95129 0.00000 0.00000 -0.00002 -0.00002 2.95127 D2 1.04308 0.00000 0.00000 0.00002 0.00002 1.04309 D3 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D4 -0.01118 0.00000 0.00000 -0.00005 -0.00005 -0.01122 D5 -1.91938 0.00000 0.00000 -0.00001 -0.00001 -1.91939 D6 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.96466 0.00000 0.00000 -0.00002 -0.00002 -2.96468 D9 2.96465 0.00000 0.00000 0.00003 0.00003 2.96468 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -0.90468 0.00000 0.00000 -0.00010 -0.00010 -0.90478 D12 -3.03746 0.00000 0.00000 -0.00010 -0.00010 -3.03755 D13 1.23363 0.00000 0.00000 -0.00010 -0.00010 1.23354 D14 -3.05929 0.00000 0.00000 -0.00009 -0.00009 -3.05939 D15 1.09112 0.00000 0.00000 -0.00009 -0.00009 1.09103 D16 -0.92098 0.00000 0.00000 -0.00009 -0.00009 -0.92107 D17 1.21597 0.00000 0.00000 -0.00014 -0.00014 1.21584 D18 -0.91680 0.00000 0.00000 -0.00013 -0.00013 -0.91693 D19 -2.92890 0.00000 0.00000 -0.00013 -0.00013 -2.92903 D20 -2.95134 0.00000 0.00000 0.00007 0.00007 -2.95127 D21 0.01114 0.00000 0.00000 0.00009 0.00009 0.01123 D22 -1.04314 0.00000 0.00000 0.00005 0.00005 -1.04309 D23 1.91934 0.00000 0.00000 0.00007 0.00007 1.91941 D24 0.60412 0.00000 0.00000 0.00005 0.00005 0.60417 D25 -2.71658 0.00000 0.00000 0.00007 0.00007 -2.71651 D26 3.03766 0.00000 0.00000 -0.00017 -0.00017 3.03749 D27 -1.23343 0.00000 0.00000 -0.00016 -0.00016 -1.23359 D28 0.90489 0.00000 0.00000 -0.00016 -0.00016 0.90473 D29 -1.09092 0.00000 0.00000 -0.00017 -0.00017 -1.09109 D30 0.92117 0.00000 0.00000 -0.00015 -0.00015 0.92102 D31 3.05949 0.00000 0.00000 -0.00015 -0.00015 3.05933 D32 0.91703 0.00000 0.00000 -0.00016 -0.00016 0.91687 D33 2.92912 0.00000 0.00000 -0.00015 -0.00015 2.92897 D34 -1.21575 0.00000 0.00000 -0.00015 -0.00015 -1.21590 D35 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00003 D36 1.78552 0.00000 0.00000 0.00014 0.00014 1.78565 D37 -1.80089 0.00000 0.00000 0.00014 0.00014 -1.80075 D38 -1.78573 0.00000 0.00000 0.00015 0.00015 -1.78558 D39 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D40 2.69668 0.00000 0.00000 0.00014 0.00014 2.69683 D41 1.80067 0.00000 0.00000 0.00013 0.00013 1.80080 D42 -2.69689 0.00000 0.00000 0.00012 0.00012 -2.69677 D43 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.928027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1824 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6443 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9981 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3406 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2481 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6395 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7421 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8681 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9981 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.339 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2467 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.6398 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7435 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8693 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1823 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3943 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6458 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1773 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8597 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9394 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2783 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9909 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0096 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9421 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1767 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8581 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9904 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0096 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2785 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0963 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7639 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6169 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6403 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9726 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6465 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8623 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8618 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8345 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0335 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6819 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2845 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5166 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7681 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6702 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5288 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8134 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0994 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6385 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7676 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9702 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6134 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6487 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0453 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6703 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8462 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5051 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7793 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2957 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5419 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8263 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6572 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0064 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.3026 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1832 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3147 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0056 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5086 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1705 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5204 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614667 -1.324662 0.155013 2 6 0 1.394839 -0.475568 -0.606513 3 6 0 -1.427815 -0.298532 -0.643457 4 6 0 -0.779961 -1.237184 0.136761 5 1 0 1.089466 -1.967734 0.913347 6 1 0 -1.350966 -1.814679 0.881406 7 1 0 -2.504762 -0.123887 -0.512176 8 1 0 2.481372 -0.436593 -0.446881 9 6 0 -0.603679 1.467910 0.188268 10 1 0 -1.106985 2.069927 -0.582926 11 1 0 -1.176217 1.318416 1.115121 12 6 0 0.776392 1.381383 0.206225 13 1 0 1.370741 1.914507 -0.550746 14 1 0 1.301568 1.163166 1.147378 15 1 0 1.061895 -0.128308 -1.596586 16 1 0 -1.028349 0.002807 -1.623921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421204 2.828442 0.000000 4 C 1.397487 2.421213 1.381856 0.000000 5 H 1.101838 2.151694 3.398025 2.152102 0.000000 6 H 2.152087 3.398025 2.151701 1.101837 2.445435 7 H 3.408494 3.916563 1.098886 2.153019 4.283732 8 H 2.153028 1.098887 3.916560 3.408500 2.476291 9 C 3.046954 2.898769 2.119265 2.711322 3.898221 10 H 3.877095 3.569205 2.390856 3.400276 4.833832 11 H 3.333906 3.576693 2.402169 2.765013 3.996599 12 C 2.711357 2.119266 2.898724 3.046958 3.437241 13 H 3.400288 2.390847 3.569041 3.877028 4.158663 14 H 2.765124 2.402142 3.576756 3.334035 3.146791 15 H 2.167804 1.100766 2.671346 2.761618 3.111914 16 H 2.761571 2.671292 1.100766 2.167781 3.847843 6 7 8 9 10 6 H 0.000000 7 H 2.476306 0.000000 8 H 4.283723 4.996356 0.000000 9 C 3.437190 2.576540 3.680772 0.000000 10 H 4.158600 2.602231 4.379206 1.100218 0.000000 11 H 3.146656 2.548208 4.347166 1.099638 1.858205 12 C 3.898248 3.680748 2.576536 1.382897 2.154984 13 H 4.833796 4.379048 2.602298 2.154977 2.482804 14 H 3.996779 4.347272 2.548103 2.154699 3.101176 15 H 3.847882 3.727869 1.852504 2.916806 3.250198 16 H 3.111913 1.852518 3.727818 2.368734 2.315780 11 12 13 14 15 11 H 0.000000 12 C 2.154701 0.000000 13 H 3.101198 1.100217 0.000000 14 H 2.482853 1.099636 1.858204 0.000000 15 H 3.802040 2.368714 2.315656 3.042152 0.000000 16 H 3.042210 2.916675 3.249913 3.801979 2.094531 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 1.255144 -0.698665 -0.286671 2 6 0 0.383804 -1.414217 0.512269 3 6 0 0.383634 1.414225 0.512324 4 6 0 1.255053 0.698822 -0.286646 5 1 0 1.843140 -1.222598 -1.057256 6 1 0 1.843002 1.222837 -1.057210 7 1 0 0.272125 2.498181 0.370353 8 1 0 0.272400 -2.498175 0.370223 9 6 0 -1.456039 0.691381 -0.252126 10 1 0 -2.000901 1.241363 0.529618 11 1 0 -1.300728 1.241311 -1.191626 12 6 0 -1.455983 -0.691516 -0.252046 13 1 0 -2.000727 -1.241442 0.529819 14 1 0 -1.300729 -1.241542 -1.191496 15 1 0 0.089436 -1.047323 1.507468 16 1 0 0.089294 1.047207 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765003 3.8582709 2.4541493 ********************************************************************** 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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897617 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897619 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891996 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken atomic charges: 1 1 C -0.165123 2 C -0.169142 3 C -0.169141 4 C -0.165120 5 H 0.121463 6 H 0.121463 7 H 0.102383 8 H 0.102381 9 C -0.212135 10 H 0.104623 11 H 0.108004 12 C -0.212140 13 H 0.104618 14 H 0.108006 15 H 0.109930 16 H 0.109930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C 0.043169 3 C 0.043172 4 C -0.043656 9 C 0.000491 12 C 0.000484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996954146D+02 E-N=-2.403670386411D+02 KE=-2.140088228429D+01 1|1|UNPC-CHWS-LAP79|FTS|RAM1|ZDO|C6H10|RR1210|01-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||Opt 1||0,1|C,0.6146665326 ,-1.3246617743,0.1550129986|C,1.3948394389,-0.4755680846,-0.6065129281 |C,-1.4278148108,-0.2985315642,-0.6434572244|C,-0.779960505,-1.2371844 331,0.1367614864|H,1.0894657002,-1.9677339713,0.9133466586|H,-1.350966 3412,-1.8146791312,0.8814063335|H,-2.5047617632,-0.1238873401,-0.51217 61678|H,2.4813715019,-0.4365925774,-0.4468812946|C,-0.6036792147,1.467 9102855,0.1882680454|H,-1.1069848532,2.0699267108,-0.5829256313|H,-1.1 762165292,1.3184155223,1.1151211245|C,0.7763915933,1.3813831255,0.2062 246512|H,1.3707413078,1.9145067868,-0.5507459494|H,1.3015680777,1.1631 663502,1.1473782185|H,1.0618954544,-0.1283081992,-1.5965861323|H,-1.02 83488394,0.0028068642,-1.6239205088||Version=EM64W-G09RevC.01|State=1- A|HF=0.1116546|RMSD=7.903e-009|RMSF=4.599e-006|Dipole=0.0140915,0.2158 339,-0.0429675|PG=C01 [X(C6H10)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:50:48 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; Structure from the checkpoint file: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210TSopt1.chk ----- Opt 1 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6146665326,-1.3246617743,0.1550129986 C,0,1.3948394389,-0.4755680846,-0.6065129281 C,0,-1.4278148108,-0.2985315642,-0.6434572244 C,0,-0.779960505,-1.2371844331,0.1367614864 H,0,1.0894657002,-1.9677339713,0.9133466586 H,0,-1.3509663412,-1.8146791312,0.8814063335 H,0,-2.5047617632,-0.1238873401,-0.5121761678 H,0,2.4813715019,-0.4365925774,-0.4468812946 C,0,-0.6036792147,1.4679102855,0.1882680454 H,0,-1.1069848532,2.0699267108,-0.5829256313 H,0,-1.1762165292,1.3184155223,1.1151211245 C,0,0.7763915933,1.3813831255,0.2062246512 H,0,1.3707413078,1.9145067868,-0.5507459494 H,0,1.3015680777,1.1631663502,1.1473782185 H,0,1.0618954544,-0.1283081992,-1.5965861323 H,0,-1.0283488394,0.0028068642,-1.6239205088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1824 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6443 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3956 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9981 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3406 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.2481 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6395 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.7421 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 88.8681 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9981 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 99.339 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.2467 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 101.6398 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 114.7435 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 88.8693 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1823 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3943 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6458 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 90.1773 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 90.8597 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.9394 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2783 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9909 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0096 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.9421 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.1767 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 90.8581 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9904 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0096 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2785 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0963 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7639 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6169 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6403 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9726 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6465 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8623 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.8618 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8345 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0335 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6819 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2845 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5166 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7681 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 69.6702 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -52.5288 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -167.8134 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -169.0994 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 0.6385 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -59.7676 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 109.9702 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 34.6134 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -155.6487 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 174.0453 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6703 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8462 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.5051 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.7793 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.2957 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 52.5419 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 167.8263 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -69.6572 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) -0.0064 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.3026 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.1832 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.3147 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0056 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.5086 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1705 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5204 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0062 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 0.614667 -1.324662 0.155013 2 6 0 1.394839 -0.475568 -0.606513 3 6 0 -1.427815 -0.298532 -0.643457 4 6 0 -0.779961 -1.237184 0.136761 5 1 0 1.089466 -1.967734 0.913347 6 1 0 -1.350966 -1.814679 0.881406 7 1 0 -2.504762 -0.123887 -0.512176 8 1 0 2.481372 -0.436593 -0.446881 9 6 0 -0.603679 1.467910 0.188268 10 1 0 -1.106985 2.069927 -0.582926 11 1 0 -1.176217 1.318416 1.115121 12 6 0 0.776392 1.381383 0.206225 13 1 0 1.370741 1.914507 -0.550746 14 1 0 1.301568 1.163166 1.147378 15 1 0 1.061895 -0.128308 -1.596586 16 1 0 -1.028349 0.002807 -1.623921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421204 2.828442 0.000000 4 C 1.397487 2.421213 1.381856 0.000000 5 H 1.101838 2.151694 3.398025 2.152102 0.000000 6 H 2.152087 3.398025 2.151701 1.101837 2.445435 7 H 3.408494 3.916563 1.098886 2.153019 4.283732 8 H 2.153028 1.098887 3.916560 3.408500 2.476291 9 C 3.046954 2.898769 2.119265 2.711322 3.898221 10 H 3.877095 3.569205 2.390856 3.400276 4.833832 11 H 3.333906 3.576693 2.402169 2.765013 3.996599 12 C 2.711357 2.119266 2.898724 3.046958 3.437241 13 H 3.400288 2.390847 3.569041 3.877028 4.158663 14 H 2.765124 2.402142 3.576756 3.334035 3.146791 15 H 2.167804 1.100766 2.671346 2.761618 3.111914 16 H 2.761571 2.671292 1.100766 2.167781 3.847843 6 7 8 9 10 6 H 0.000000 7 H 2.476306 0.000000 8 H 4.283723 4.996356 0.000000 9 C 3.437190 2.576540 3.680772 0.000000 10 H 4.158600 2.602231 4.379206 1.100218 0.000000 11 H 3.146656 2.548208 4.347166 1.099638 1.858205 12 C 3.898248 3.680748 2.576536 1.382897 2.154984 13 H 4.833796 4.379048 2.602298 2.154977 2.482804 14 H 3.996779 4.347272 2.548103 2.154699 3.101176 15 H 3.847882 3.727869 1.852504 2.916806 3.250198 16 H 3.111913 1.852518 3.727818 2.368734 2.315780 11 12 13 14 15 11 H 0.000000 12 C 2.154701 0.000000 13 H 3.101198 1.100217 0.000000 14 H 2.482853 1.099636 1.858204 0.000000 15 H 3.802040 2.368714 2.315656 3.042152 0.000000 16 H 3.042210 2.916675 3.249913 3.801979 2.094531 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 1.255144 -0.698665 -0.286671 2 6 0 0.383804 -1.414217 0.512269 3 6 0 0.383634 1.414225 0.512324 4 6 0 1.255053 0.698822 -0.286646 5 1 0 1.843140 -1.222598 -1.057256 6 1 0 1.843002 1.222837 -1.057210 7 1 0 0.272125 2.498181 0.370353 8 1 0 0.272400 -2.498175 0.370223 9 6 0 -1.456039 0.691381 -0.252126 10 1 0 -2.000901 1.241363 0.529618 11 1 0 -1.300728 1.241311 -1.191626 12 6 0 -1.455983 -0.691516 -0.252046 13 1 0 -2.000727 -1.241442 0.529819 14 1 0 -1.300729 -1.241542 -1.191496 15 1 0 0.089436 -1.047323 1.507468 16 1 0 0.089294 1.047207 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765003 3.8582709 2.4541493 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1996954146 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: \\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210TSopt1.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=883444. SCF Done: E(RAM1) = 0.111654646743 A.U. after 2 cycles Convg = 0.1518D-08 -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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+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=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897617 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897619 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891996 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891994 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken atomic charges: 1 1 C -0.165123 2 C -0.169142 3 C -0.169141 4 C -0.165120 5 H 0.121463 6 H 0.121463 7 H 0.102383 8 H 0.102381 9 C -0.212135 10 H 0.104623 11 H 0.108004 12 C -0.212140 13 H 0.104618 14 H 0.108006 15 H 0.109930 16 H 0.109930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 C 0.043169 3 C 0.043172 4 C -0.043656 9 C 0.000491 12 C 0.000484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168944 2 C -0.032822 3 C -0.032827 4 C -0.168938 5 H 0.101533 6 H 0.101534 7 H 0.067333 8 H 0.067329 9 C -0.129070 10 H 0.064629 11 H 0.052431 12 C -0.129082 13 H 0.064620 14 H 0.052437 15 H 0.044901 16 H 0.044899 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067411 2 C 0.079408 3 C 0.079405 4 C -0.067405 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012010 10 H 0.000000 11 H 0.000000 12 C -0.012026 13 H 0.000000 14 H 0.000000 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= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996954146D+02 E-N=-2.403670386441D+02 KE=-2.140088228309D+01 Exact polarizability: 66.762 -0.001 74.361 -8.394 0.000 41.026 Approx polarizability: 55.347 -0.001 63.269 -7.302 -0.001 28.363 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 --- -956.1913 -2.4763 -0.0806 -0.0237 -0.0032 1.3323 Low frequencies --- 1.8129 147.1963 246.6339 ****** 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 -- -956.1913 147.1963 246.6339 Red. masses -- 6.2259 1.9527 4.8563 Frc consts -- 3.3538 0.0249 0.1740 IR Inten -- 5.6237 0.2692 0.3400 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 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3891 389.6748 422.0936 Red. masses -- 2.8227 2.8257 2.0647 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4649 0.0432 2.4980 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 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.9888 629.6421 685.4303 Red. masses -- 3.5551 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8475 0.5523 1.2968 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 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4757 816.7492 876.3236 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2759 0.3662 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.2017 923.2255 938.4594 Red. masses -- 1.2150 1.1522 1.0718 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2377 29.2639 0.9495 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 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3472 992.5206 1046.3875 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6407 2.4767 1.3736 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 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5080 1100.6217 1101.1104 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1025 35.2596 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.38 0.00 0.01 8 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.01 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 11 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 15 1 0.37 0.22 -0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 16 1 -0.37 0.22 0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6366 1208.3031 1268.0078 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0806 0.2402 0.4084 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 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7059 1370.8766 1393.0749 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2918 1.3830 1.2607 IR Inten -- 0.0219 0.4079 0.7293 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 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 6 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6038 1484.1124 1540.6320 Red. masses -- 1.1157 1.8382 3.7969 Frc consts -- 1.2803 2.3855 5.3097 IR Inten -- 0.2953 0.9731 3.6772 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 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 6 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 7 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7192 1720.4296 3144.6594 Red. masses -- 6.6525 8.8674 1.0978 Frc consts -- 11.1909 15.4639 6.3963 IR Inten -- 3.8894 0.0624 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.19 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 11 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 16 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1892 3150.6635 3174.2012 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3835 6.5811 IR Inten -- 3.0263 0.7754 7.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 6 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 7 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6219 3183.4905 3187.2239 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2885 IR Inten -- 12.3871 42.2294 18.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 14 1 0.00 0.01 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 0.08 0.08 -0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8977 3197.8587 3198.5548 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3319 IR Inten -- 2.1712 4.4107 40.7176 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 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 0.04 -0.37 0.05 8 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 9 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 10 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 11 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 -0.06 -0.19 0.34 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 14 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 0.06 -0.19 -0.34 15 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 16 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37086 467.75906 735.38361 X 0.99964 -0.00002 -0.02693 Y 0.00002 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37650 3.85827 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86853 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.78 354.85 391.91 560.65 607.30 (Kelvin) 728.00 905.91 986.18 1049.55 1175.12 1260.83 1318.21 1328.31 1350.23 1416.25 1428.01 1505.52 1566.12 1583.55 1584.25 1684.28 1738.48 1824.38 1947.68 1972.38 2004.32 2007.96 2135.30 2216.62 2431.13 2475.31 4524.46 4530.98 4533.10 4566.96 4567.57 4580.33 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207876D-51 -51.682195 -119.002652 Total V=0 0.287616D+14 13.458813 30.990062 Vib (Bot) 0.527533D-64 -64.277751 -148.004991 Vib (Bot) 1 0.137865D+01 0.139453 0.321102 Vib (Bot) 2 0.792597D+00 -0.100948 -0.232440 Vib (Bot) 3 0.708638D+00 -0.149575 -0.344410 Vib (Bot) 4 0.460828D+00 -0.336461 -0.774731 Vib (Bot) 5 0.415330D+00 -0.381607 -0.878682 Vib (Bot) 6 0.323085D+00 -0.490683 -1.129839 Vib (V=0) 0.729889D+01 0.863257 1.987723 Vib (V=0) 1 0.196651D+01 0.293697 0.676263 Vib (V=0) 2 0.143713D+01 0.157496 0.362647 Vib (V=0) 3 0.136728D+01 0.135856 0.312821 Vib (V=0) 4 0.117997D+01 0.071872 0.165491 Vib (V=0) 5 0.115000D+01 0.060698 0.139761 Vib (V=0) 6 0.109530D+01 0.039534 0.091030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129758 11.811705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002212 0.000010978 -0.000005451 2 6 0.000003432 -0.000008394 0.000001751 3 6 -0.000008669 -0.000001895 -0.000002293 4 6 0.000012136 -0.000000928 -0.000000174 5 1 -0.000002456 -0.000002655 0.000001207 6 1 -0.000000408 -0.000002316 0.000001312 7 1 -0.000000285 0.000002953 -0.000000004 8 1 -0.000000056 0.000001554 0.000000663 9 6 -0.000015141 0.000002892 0.000002168 10 1 -0.000001458 -0.000002272 -0.000001425 11 1 0.000000300 0.000000202 -0.000000776 12 6 0.000014679 0.000003504 0.000003089 13 1 0.000002090 0.000000896 -0.000000480 14 1 0.000000598 -0.000002181 0.000000036 15 1 -0.000000803 -0.000002143 0.000000534 16 1 -0.000001748 -0.000000196 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015141 RMS 0.000004598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017994 RMS 0.000002736 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 --- -0.09593 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11566 Eigenvalues --- 0.11661 0.13407 0.15902 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46855 0.60913 Eigenvalues --- 0.61215 0.72710 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 R14 1 -0.57800 -0.57799 -0.17506 0.17503 0.15640 D3 D24 D6 D25 R2 1 -0.15251 0.15250 -0.14058 0.14057 -0.13472 Angle between quadratic step and forces= 76.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R2 2.64087 0.00000 0.00000 -0.00002 -0.00002 2.64085 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R6 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61330 0.00002 0.00000 0.00003 0.00003 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11503 0.00001 0.00000 0.00003 0.00003 2.11507 A2 2.08819 0.00000 0.00000 0.00002 0.00002 2.08820 A3 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A4 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A5 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73379 A6 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A7 1.77394 0.00000 0.00000 -0.00002 -0.00002 1.77392 A8 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A9 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A10 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A11 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A12 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11615 A13 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A14 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A15 1.55106 0.00000 0.00000 0.00001 0.00001 1.55107 A16 2.11503 0.00000 0.00000 0.00003 0.00003 2.11507 A17 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A18 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A19 1.57389 0.00000 0.00000 -0.00002 -0.00002 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91881 0.00000 0.00000 0.00004 0.00004 1.91884 A22 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A25 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A26 1.57388 0.00000 0.00000 -0.00001 -0.00001 1.57387 A27 1.58577 0.00000 0.00000 0.00001 0.00001 1.58578 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A30 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 2.95129 0.00000 0.00000 -0.00003 -0.00003 2.95126 D2 1.04308 0.00000 0.00000 0.00001 0.00001 1.04308 D3 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D4 -0.01118 0.00000 0.00000 -0.00005 -0.00005 -0.01123 D5 -1.91938 0.00000 0.00000 -0.00002 -0.00002 -1.91940 D6 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.96466 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D9 2.96465 0.00000 0.00000 0.00002 0.00002 2.96467 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.90468 0.00000 0.00000 -0.00006 -0.00006 -0.90475 D12 -3.03746 0.00000 0.00000 -0.00007 -0.00007 -3.03753 D13 1.23363 0.00000 0.00000 -0.00007 -0.00007 1.23356 D14 -3.05929 0.00000 0.00000 -0.00007 -0.00007 -3.05936 D15 1.09112 0.00000 0.00000 -0.00007 -0.00007 1.09105 D16 -0.92098 0.00000 0.00000 -0.00008 -0.00008 -0.92105 D17 1.21597 0.00000 0.00000 -0.00009 -0.00009 1.21588 D18 -0.91680 0.00000 0.00000 -0.00010 -0.00010 -0.91690 D19 -2.92890 0.00000 0.00000 -0.00010 -0.00010 -2.92900 D20 -2.95134 0.00000 0.00000 0.00009 0.00009 -2.95126 D21 0.01114 0.00000 0.00000 0.00008 0.00008 0.01123 D22 -1.04314 0.00000 0.00000 0.00006 0.00006 -1.04308 D23 1.91934 0.00000 0.00000 0.00006 0.00006 1.91940 D24 0.60412 0.00000 0.00000 0.00007 0.00007 0.60419 D25 -2.71658 0.00000 0.00000 0.00007 0.00007 -2.71651 D26 3.03766 0.00000 0.00000 -0.00014 -0.00014 3.03753 D27 -1.23343 0.00000 0.00000 -0.00013 -0.00013 -1.23356 D28 0.90489 0.00000 0.00000 -0.00014 -0.00014 0.90475 D29 -1.09092 0.00000 0.00000 -0.00013 -0.00013 -1.09105 D30 0.92117 0.00000 0.00000 -0.00012 -0.00012 0.92105 D31 3.05949 0.00000 0.00000 -0.00013 -0.00013 3.05936 D32 0.91703 0.00000 0.00000 -0.00013 -0.00013 0.91690 D33 2.92912 0.00000 0.00000 -0.00013 -0.00013 2.92900 D34 -1.21575 0.00000 0.00000 -0.00014 -0.00014 -1.21588 D35 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D36 1.78552 0.00000 0.00000 0.00010 0.00010 1.78562 D37 -1.80089 0.00000 0.00000 0.00012 0.00012 -1.80077 D38 -1.78573 0.00000 0.00000 0.00011 0.00011 -1.78562 D39 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D40 2.69668 0.00000 0.00000 0.00011 0.00011 2.69679 D41 1.80067 0.00000 0.00000 0.00011 0.00011 1.80077 D42 -2.69689 0.00000 0.00000 0.00010 0.00010 -2.69679 D43 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.854275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1824 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6443 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9981 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3406 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2481 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6395 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7421 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8681 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9981 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.339 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2467 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.6398 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7435 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8693 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1823 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3943 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6458 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1773 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8597 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9394 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2783 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9909 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0096 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9421 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1767 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8581 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9904 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0096 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2785 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0963 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7639 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6169 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6403 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9726 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6465 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8623 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8618 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8345 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0335 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6819 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2845 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5166 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7681 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6702 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5288 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8134 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0994 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6385 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7676 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9702 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6134 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6487 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0453 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6703 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8462 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5051 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7793 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2957 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5419 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8263 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6572 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0064 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.3026 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1832 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3147 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0056 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5086 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1705 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5204 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP79|Freq|RAM1|ZDO|C6H10|RR1210|01-Nov-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Opt 1||0,1|C,0. 6146665326,-1.3246617743,0.1550129986|C,1.3948394389,-0.4755680846,-0. 6065129281|C,-1.4278148108,-0.2985315642,-0.6434572244|C,-0.779960505, -1.2371844331,0.1367614864|H,1.0894657002,-1.9677339713,0.9133466586|H ,-1.3509663412,-1.8146791312,0.8814063335|H,-2.5047617632,-0.123887340 1,-0.5121761678|H,2.4813715019,-0.4365925774,-0.4468812946|C,-0.603679 2147,1.4679102855,0.1882680454|H,-1.1069848532,2.0699267108,-0.5829256 313|H,-1.1762165292,1.3184155223,1.1151211245|C,0.7763915933,1.3813831 255,0.2062246512|H,1.3707413078,1.9145067868,-0.5507459494|H,1.3015680 777,1.1631663502,1.1473782185|H,1.0618954544,-0.1283081992,-1.59658613 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0.,0.00000006,-0.00000155,-0.00000066,0.00001514,-0.00000289,-0.000002 17,0.00000146,0.00000227,0.00000143,-0.00000030,-0.00000020,0.00000078 ,-0.00001468,-0.00000350,-0.00000309,-0.00000209,-0.00000090,0.0000004 8,-0.00000060,0.00000218,-0.00000004,0.00000080,0.00000214,-0.00000053 ,0.00000175,0.00000020,0.00000016|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 13:50:53 2012.