Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=H:\exercise\E1TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=3900000,71=2,75=-5,140=1/1,2,3; 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=1,13=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=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29487 1.02564 0. H 0.21368 0.46993 -0.78807 C -1.19193 0.41828 0.81444 H -1.42043 -0.63601 0.72903 H -1.53918 0.85816 1.74366 C -0.12913 2.45908 -0.00424 H 0.49391 2.87874 -0.79465 C -0.85941 3.26044 0.80694 H -1.31054 2.91737 1.73142 H -0.84871 4.33769 0.71126 C -3.02798 1.35412 0.0443 H -3.53937 0.82925 0.84146 H -2.86958 0.75891 -0.84687 C -2.89027 2.7009 0.04007 H -2.60196 3.24698 -0.84906 H -3.26878 3.32424 0.83925 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H5 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.24D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3553 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.443 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0821 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.3131 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.1944 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3541 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0815 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2418 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3244 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3538 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9782 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.7862 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.5306 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.9329 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.0056 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 98.7074 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2628 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.1563 calculate D2E/DX2 analytically ! ! A9 A(3,5,12) 86.2322 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 116.7484 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.6136 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.9724 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 123.2211 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 122.0822 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 97.8128 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2442 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 103.1385 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 85.9999 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 86.1139 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.8388 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 113.1072 calculate D2E/DX2 analytically ! ! A22 A(5,11,14) 98.6342 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1009 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.1783 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9479 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8392 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 85.0545 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 85.4375 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 99.1779 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 111.695 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 69.3062 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1056 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.3617 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1578 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3248 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 165.015 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -108.9471 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 171.3934 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -24.9164 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 61.1215 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.1 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 170.6325 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -170.5654 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.1671 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) 118.3941 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,12) -76.6417 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,12) -175.3136 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) 70.1649 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,14) -52.4726 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,12) 59.2107 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,13) -55.3108 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,14) -177.9483 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,12) 122.0972 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 23.8154 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.8727 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.9688 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -165.8403 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.5283 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 110.3756 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 51.6558 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7497 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.4793 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 177.2859 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.8804 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -59.8906 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,8) 0.3841 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -25.7467 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) 97.1713 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) -96.9997 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,8) 26.5608 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,9) 0.43 calculate D2E/DX2 analytically ! ! D38 D(5,11,14,15) 123.348 calculate D2E/DX2 analytically ! ! D39 D(5,11,14,16) -70.823 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.3967 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 72.2658 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -164.8161 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 1.0129 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -97.6682 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -123.7991 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.8811 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 164.9479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294872 1.025641 0.000000 2 1 0 0.213678 0.469929 -0.788066 3 6 0 -1.191926 0.418277 0.814442 4 1 0 -1.420428 -0.636012 0.729031 5 1 0 -1.539181 0.858159 1.743659 6 6 0 -0.129129 2.459078 -0.004244 7 1 0 0.493909 2.878742 -0.794647 8 6 0 -0.859409 3.260438 0.806936 9 1 0 -1.310544 2.917370 1.731420 10 1 0 -0.848708 4.337688 0.711259 11 6 0 -3.027977 1.354122 0.044297 12 1 0 -3.539375 0.829247 0.841459 13 1 0 -2.869582 0.758911 -0.846866 14 6 0 -2.890266 2.700903 0.040069 15 1 0 -2.601962 3.246979 -0.849059 16 1 0 -3.268782 3.324238 0.839245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090177 0.000000 3 C 1.355328 2.132234 0.000000 4 H 2.135288 2.488974 1.082143 0.000000 5 H 2.148651 3.103686 1.085139 1.810005 0.000000 6 C 1.442994 2.165319 2.442264 3.432889 2.757962 7 H 2.165092 2.425068 3.388967 4.282497 3.828735 8 C 2.442164 3.388582 2.861556 3.937402 2.666549 9 H 2.758268 3.828972 2.664655 3.693695 2.071901 10 H 3.432532 4.282079 3.935763 5.006483 3.694553 11 C 2.753130 3.461640 2.200003 2.648341 2.313077 12 H 3.357592 4.107294 2.383305 2.578674 2.194442 13 H 2.723501 3.097331 2.385478 2.555251 2.913870 14 C 3.089365 3.911205 2.948626 3.710808 2.850150 15 H 3.313293 3.955193 3.571693 4.354769 3.682139 16 H 3.851236 4.787771 3.571912 4.371743 3.145001 6 7 8 9 10 6 C 0.000000 7 H 1.090427 0.000000 8 C 1.354068 2.131251 0.000000 9 H 2.149024 3.104603 1.084384 0.000000 10 H 2.135161 2.489758 1.081543 1.808680 0.000000 11 C 3.102677 3.928355 2.986360 2.870489 3.754426 12 H 3.873156 4.810889 3.618577 3.181191 4.423324 13 H 3.333266 3.976114 3.610193 3.706360 4.395376 14 C 2.772061 3.490132 2.241773 2.324446 2.701392 15 H 2.729360 3.118169 2.403953 2.904354 2.588076 16 H 3.364134 4.126247 2.410434 2.190026 2.626827 11 12 13 14 15 11 C 0.000000 12 H 1.082815 0.000000 13 H 1.083299 1.817694 0.000000 14 C 1.353810 2.136976 2.135044 0.000000 15 H 2.135997 3.095484 2.502420 1.082528 0.000000 16 H 2.138057 2.509623 3.095680 1.081898 1.816862 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 -1.162790 0.850359 -0.294053 2 1 0 -1.671340 1.406071 -1.082119 3 6 0 -0.265736 1.457723 0.520389 4 1 0 -0.037233 2.512012 0.434978 5 1 0 0.081519 1.017841 1.449606 6 6 0 -1.328533 -0.583078 -0.298297 7 1 0 -1.951571 -1.002742 -1.088700 8 6 0 -0.598253 -1.384438 0.512883 9 1 0 -0.147118 -1.041370 1.437367 10 1 0 -0.608954 -2.461688 0.417206 11 6 0 1.570315 0.521878 -0.249756 12 1 0 2.081713 1.046753 0.547406 13 1 0 1.411920 1.117089 -1.140919 14 6 0 1.432604 -0.824903 -0.253984 15 1 0 1.144300 -1.370979 -1.143112 16 1 0 1.811120 -1.448238 0.545192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284841 3.7432563 2.3892343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5005743921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107082934104 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0051 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.28D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.16D-05 Max=6.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.15D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.55D-07 Max=3.35D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.38D-08 Max=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.29D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=8.71D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.05825 -0.95866 -0.93392 -0.80527 -0.75249 Alpha occ. eigenvalues -- -0.66101 -0.62070 -0.58868 -0.53748 -0.51559 Alpha occ. eigenvalues -- -0.50814 -0.46072 -0.45436 -0.43918 -0.42907 Alpha occ. eigenvalues -- -0.33826 -0.33323 Alpha virt. eigenvalues -- 0.01623 0.03920 0.09161 0.17578 0.19501 Alpha virt. eigenvalues -- 0.20987 0.21570 0.21704 0.21991 0.22143 Alpha virt. eigenvalues -- 0.22892 0.23591 0.23741 0.23859 0.24646 Alpha virt. eigenvalues -- 0.24660 0.24897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143163 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.281480 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861712 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846976 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136676 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863265 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.287973 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846715 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861197 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854580 0.000000 0.000000 0.000000 14 C 0.000000 4.290088 0.000000 0.000000 15 H 0.000000 0.000000 0.854297 0.000000 16 H 0.000000 0.000000 0.000000 0.861560 Mulliken charges: 1 1 C -0.143163 2 H 0.137187 3 C -0.281480 4 H 0.138288 5 H 0.153024 6 C -0.136676 7 H 0.136735 8 C -0.287973 9 H 0.153285 10 H 0.138803 11 C -0.286010 12 H 0.138506 13 H 0.145420 14 C -0.290088 15 H 0.145703 16 H 0.138440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005976 3 C 0.009832 6 C 0.000059 8 C 0.004115 11 C -0.002085 14 C -0.005946 APT charges: 1 1 C -0.143163 2 H 0.137187 3 C -0.281480 4 H 0.138288 5 H 0.153024 6 C -0.136676 7 H 0.136735 8 C -0.287973 9 H 0.153285 10 H 0.138803 11 C -0.286010 12 H 0.138506 13 H 0.145420 14 C -0.290088 15 H 0.145703 16 H 0.138440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005976 3 C 0.009832 6 C 0.000059 8 C 0.004115 11 C -0.002085 14 C -0.005946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2882 Y= -0.0032 Z= 0.1264 Tot= 0.3148 N-N= 1.435005743921D+02 E-N=-2.449751856500D+02 KE=-2.102176401489D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.212 1.742 56.279 12.865 -1.483 26.156 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 -0.000000389 -0.000007983 -0.000005187 2 1 -0.000001748 0.000003884 0.000000234 3 6 0.018836857 -0.009616878 0.007916095 4 1 0.000010149 -0.000002109 0.000003352 5 1 -0.000008233 0.000009174 -0.000010793 6 6 0.000008341 0.000009242 0.000001261 7 1 -0.000004708 -0.000002844 0.000000720 8 6 0.018374862 0.005071710 0.006955496 9 1 0.000018946 -0.000011587 0.000003889 10 1 0.000002117 -0.000001514 -0.000012960 11 6 -0.018843034 0.009590572 -0.007895297 12 1 0.000001642 0.000003471 0.000003823 13 1 0.000003380 0.000013818 -0.000004240 14 6 -0.018394033 -0.005077321 -0.006974971 15 1 0.000001677 0.000010281 0.000016603 16 1 -0.000005826 0.000008082 0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.018843034 RMS 0.006197882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016712062 RMS 0.002664879 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01111 0.00167 0.00597 0.00823 0.01053 Eigenvalues --- 0.01144 0.01313 0.01484 0.01553 0.01863 Eigenvalues --- 0.02111 0.02301 0.02541 0.02611 0.03014 Eigenvalues --- 0.03372 0.03897 0.04275 0.04507 0.05392 Eigenvalues --- 0.05828 0.05993 0.06592 0.08036 0.09057 Eigenvalues --- 0.10758 0.10982 0.12109 0.21846 0.22754 Eigenvalues --- 0.25017 0.26107 0.26430 0.27085 0.27246 Eigenvalues --- 0.27355 0.27684 0.27939 0.40304 0.61016 Eigenvalues --- 0.62495 0.70335 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D5 D42 1 0.50722 0.48925 -0.24434 0.22971 -0.19202 D47 D23 D2 A9 D11 1 0.18722 -0.18627 0.17405 0.15477 -0.14684 RFO step: Lambda0=1.650042066D-02 Lambda=-4.61012667D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.02732734 RMS(Int)= 0.00150705 Iteration 2 RMS(Cart)= 0.00118804 RMS(Int)= 0.00086531 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00086531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 0.00000 0.00000 -0.00115 -0.00115 2.05899 R2 2.56120 0.00069 0.00000 0.02119 0.02122 2.58242 R3 2.72686 0.00115 0.00000 -0.02849 -0.02828 2.69859 R4 2.04495 0.00000 0.00000 0.00156 0.00156 2.04651 R5 2.05062 -0.00002 0.00000 0.00014 0.00062 2.05124 R6 4.15740 0.01643 0.00000 -0.14974 -0.15011 4.00729 R7 4.37108 0.00403 0.00000 -0.01551 -0.01553 4.35555 R8 4.14689 0.00214 0.00000 0.06581 0.06566 4.21256 R9 2.06061 0.00000 0.00000 -0.00108 -0.00108 2.05953 R10 2.55882 0.00051 0.00000 0.02033 0.02052 2.57934 R11 2.04919 -0.00067 0.00000 -0.00005 0.00034 2.04952 R12 2.04382 0.00000 0.00000 0.00122 0.00122 2.04504 R13 4.23634 0.01671 0.00000 -0.16038 -0.16030 4.07604 R14 4.39257 0.00342 0.00000 -0.01212 -0.01228 4.38028 R15 2.04622 -0.00126 0.00000 0.00013 0.00027 2.04649 R16 2.04714 0.00000 0.00000 0.00144 0.00144 2.04858 R17 2.55833 -0.00115 0.00000 0.02447 0.02425 2.58258 R18 2.04568 -0.00001 0.00000 0.00088 0.00088 2.04656 R19 2.04449 0.00001 0.00000 0.00057 0.00057 2.04506 A1 2.11147 -0.00008 0.00000 -0.00668 -0.00648 2.10499 A2 2.03830 0.00000 0.00000 0.01567 0.01584 2.05414 A3 2.12111 0.00017 0.00000 -0.01323 -0.01398 2.10713 A4 2.12813 -0.00026 0.00000 -0.01367 -0.01415 2.11398 A5 2.14685 0.00049 0.00000 -0.00955 -0.01258 2.13427 A6 1.72277 0.00328 0.00000 0.03640 0.03672 1.75949 A7 1.97681 0.00021 0.00000 -0.00038 -0.00152 1.97529 A8 1.78296 0.00011 0.00000 -0.00870 -0.00890 1.77407 A9 1.50504 0.00545 0.00000 -0.05721 -0.05692 1.44812 A10 2.03764 0.00011 0.00000 0.01559 0.01571 2.05336 A11 2.12256 -0.00003 0.00000 -0.01314 -0.01372 2.10884 A12 2.11137 0.00000 0.00000 -0.00656 -0.00647 2.10490 A13 2.15061 0.00072 0.00000 -0.00771 -0.00968 2.14094 A14 2.13074 -0.00003 0.00000 -0.01071 -0.01089 2.11985 A15 1.70716 0.00359 0.00000 0.03716 0.03753 1.74469 A16 1.97648 -0.00016 0.00000 -0.00069 -0.00230 1.97418 A17 1.80011 -0.00056 0.00000 -0.02496 -0.02517 1.77494 A18 1.50098 -0.00105 0.00000 0.04475 0.04493 1.54591 A19 1.50297 0.00080 0.00000 0.06306 0.06400 1.56697 A20 1.91705 -0.00058 0.00000 0.00508 0.00493 1.92197 A21 1.97409 -0.00014 0.00000 0.06785 0.06786 2.04195 A22 1.72149 0.00038 0.00000 0.00297 0.00366 1.72515 A23 1.99144 -0.00031 0.00000 -0.00171 -0.00552 1.98592 A24 2.13241 0.00128 0.00000 -0.01032 -0.01136 2.12105 A25 2.12839 -0.00076 0.00000 -0.01734 -0.01965 2.10874 A26 1.91706 -0.00145 0.00000 -0.00083 -0.00129 1.91576 A27 1.48448 0.00106 0.00000 0.06715 0.06818 1.55266 A28 1.49117 0.00021 0.00000 0.04734 0.04798 1.53915 A29 1.73098 -0.00012 0.00000 -0.00575 -0.00455 1.72643 A30 1.94944 -0.00012 0.00000 0.07330 0.07305 2.02249 A31 1.20962 0.00039 0.00000 0.04377 0.04348 1.25310 A32 2.13115 -0.00072 0.00000 -0.01591 -0.01808 2.11306 A33 2.13562 0.00080 0.00000 -0.01106 -0.01252 2.12310 A34 1.99243 -0.00001 0.00000 0.00104 -0.00258 1.98985 D1 0.02312 0.00029 0.00000 0.00690 0.00652 0.02964 D2 2.88006 0.00226 0.00000 -0.09799 -0.09792 2.78214 D3 -1.90149 -0.00211 0.00000 -0.00315 -0.00299 -1.90447 D4 2.99138 0.00087 0.00000 -0.02126 -0.02129 2.97009 D5 -0.43487 0.00283 0.00000 -0.12615 -0.12573 -0.56060 D6 1.06677 -0.00153 0.00000 -0.03131 -0.03080 1.03597 D7 -0.00175 -0.00004 0.00000 0.00563 0.00555 0.00380 D8 2.97810 0.00050 0.00000 -0.02330 -0.02339 2.95470 D9 -2.97693 -0.00059 0.00000 0.03465 0.03458 -2.94234 D10 0.00292 -0.00004 0.00000 0.00572 0.00564 0.00856 D11 2.06637 -0.00037 0.00000 0.08046 0.08009 2.14646 D12 -1.33765 0.00136 0.00000 -0.01809 -0.01854 -1.35619 D13 -3.05980 0.00055 0.00000 0.00288 0.00287 -3.05693 D14 1.22461 0.00084 0.00000 0.01617 0.01549 1.24010 D15 -0.91582 0.00143 0.00000 0.00975 0.00959 -0.90623 D16 1.03342 -0.00043 0.00000 0.00699 0.00744 1.04087 D17 -0.96536 -0.00014 0.00000 0.02029 0.02006 -0.94530 D18 -3.10578 0.00045 0.00000 0.01387 0.01417 -3.09162 D19 2.13100 0.00014 0.00000 0.01312 0.01469 2.14569 D20 0.41566 -0.00317 0.00000 0.12194 0.12153 0.53719 D21 -2.98229 -0.00054 0.00000 0.02676 0.02650 -2.95579 D22 -1.04665 0.00136 0.00000 0.01851 0.01792 -1.02874 D23 -2.89446 -0.00259 0.00000 0.09378 0.09374 -2.80072 D24 -0.00922 0.00004 0.00000 -0.00140 -0.00129 -0.01051 D25 1.92642 0.00193 0.00000 -0.00965 -0.00988 1.91654 D26 0.90156 -0.00171 0.00000 -0.00360 -0.00347 0.89809 D27 -1.23482 -0.00115 0.00000 -0.01147 -0.01065 -1.24547 D28 3.04524 -0.00098 0.00000 0.00231 0.00170 3.04694 D29 3.09422 -0.00054 0.00000 -0.00923 -0.00971 3.08451 D30 0.95784 0.00002 0.00000 -0.01710 -0.01689 0.94096 D31 -1.04529 0.00019 0.00000 -0.00332 -0.00453 -1.04982 D32 0.00670 0.00019 0.00000 -0.00263 -0.00258 0.00412 D33 -0.44937 0.00092 0.00000 -0.00820 -0.00780 -0.45716 D34 1.69596 0.00023 0.00000 0.07439 0.07420 1.77016 D35 -1.69296 0.00057 0.00000 -0.05702 -0.05668 -1.74964 D36 0.46357 -0.00040 0.00000 0.00413 0.00372 0.46729 D37 0.00750 0.00033 0.00000 -0.00144 -0.00150 0.00601 D38 2.15283 -0.00036 0.00000 0.08115 0.08050 2.23333 D39 -1.23609 -0.00003 0.00000 -0.05025 -0.05038 -1.28648 D40 1.71735 -0.00097 0.00000 0.05281 0.05246 1.76981 D41 1.26128 -0.00024 0.00000 0.04724 0.04725 1.30852 D42 -2.87658 -0.00092 0.00000 0.12983 0.12924 -2.74734 D43 0.01768 -0.00059 0.00000 -0.00157 -0.00164 0.01604 D44 -1.70463 -0.00008 0.00000 -0.07786 -0.07754 -1.78218 D45 -2.16070 0.00064 0.00000 -0.08343 -0.08276 -2.24346 D46 -0.01538 -0.00004 0.00000 -0.00083 -0.00076 -0.01614 D47 2.87888 0.00029 0.00000 -0.13224 -0.13165 2.74724 Item Value Threshold Converged? Maximum Force 0.016712 0.000450 NO RMS Force 0.002665 0.000300 NO Maximum Displacement 0.101380 0.001800 NO RMS Displacement 0.027494 0.001200 NO Predicted change in Energy= 6.238763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277029 1.029494 0.005504 2 1 0 0.236616 0.458560 -0.767391 3 6 0 -1.219219 0.436642 0.798145 4 1 0 -1.456005 -0.615086 0.695087 5 1 0 -1.509691 0.847680 1.759870 6 6 0 -0.116448 2.448456 -0.000368 7 1 0 0.508459 2.883487 -0.780126 8 6 0 -0.892817 3.243528 0.792181 9 1 0 -1.279553 2.915272 1.750804 10 1 0 -0.902356 4.319437 0.676149 11 6 0 -2.987543 1.347579 0.063277 12 1 0 -3.541273 0.838415 0.842335 13 1 0 -2.896218 0.775850 -0.853222 14 6 0 -2.848475 2.707115 0.057279 15 1 0 -2.629598 3.242516 -0.858316 16 1 0 -3.273401 3.324765 0.837728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089570 0.000000 3 C 1.366556 2.137951 0.000000 4 H 2.137791 2.481234 1.082968 0.000000 5 H 2.151815 3.096457 1.085468 1.810063 0.000000 6 C 1.428031 2.161634 2.429222 3.415165 2.757180 7 H 2.161364 2.440149 3.385685 4.274972 3.830015 8 C 2.428992 3.385842 2.825807 3.900706 2.656509 9 H 2.758130 3.830862 2.656089 3.689051 2.080380 10 H 3.415336 4.276381 3.897613 4.965521 3.687330 11 C 2.729725 3.446094 2.120567 2.568432 2.304858 12 H 3.375216 4.124069 2.356970 2.546112 2.229189 13 H 2.768013 3.150029 2.377898 2.531042 2.959031 14 C 3.070737 3.905619 2.891091 3.658249 2.854585 15 H 3.343386 3.996731 3.550488 4.321050 3.720796 16 H 3.865114 4.807468 3.544360 4.341163 3.177572 6 7 8 9 10 6 C 0.000000 7 H 1.089855 0.000000 8 C 1.364926 2.136670 0.000000 9 H 2.153447 3.098969 1.084562 0.000000 10 H 2.139135 2.484571 1.082190 1.807993 0.000000 11 C 3.075575 3.910546 2.917841 2.867513 3.681787 12 H 3.877086 4.818197 3.577904 3.202191 4.371386 13 H 3.354413 4.004910 3.579162 3.737871 4.344131 14 C 2.744849 3.464298 2.156946 2.317945 2.601915 15 H 2.771737 3.159497 2.395944 2.955878 2.549060 16 H 3.381815 4.136985 2.382404 2.230878 2.576302 11 12 13 14 15 11 C 0.000000 12 H 1.082957 0.000000 13 H 1.084060 1.815192 0.000000 14 C 1.366643 2.142036 2.135667 0.000000 15 H 2.137345 3.082704 2.481039 1.082994 0.000000 16 H 2.142604 2.500742 3.081972 1.082199 1.815988 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 -1.208236 0.802280 -0.277102 2 1 0 -1.750860 1.353850 -1.044236 3 6 0 -0.279726 1.429397 0.505246 4 1 0 -0.082707 2.489054 0.399752 5 1 0 0.036110 1.029501 1.463668 6 6 0 -1.316868 -0.621606 -0.281421 7 1 0 -1.933958 -1.079399 -1.054344 8 6 0 -0.503299 -1.387550 0.502451 9 1 0 -0.118341 -1.045126 1.456824 10 1 0 -0.455690 -2.462420 0.386164 11 6 0 1.512568 0.583553 -0.249099 12 1 0 2.055813 1.112827 0.523914 13 1 0 1.390352 1.151327 -1.164458 14 6 0 1.423258 -0.780160 -0.253771 15 1 0 1.214084 -1.323442 -1.166989 16 1 0 1.879019 -1.381658 0.521882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4058247 3.8296920 2.4342490 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9826345637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.000107 -0.005637 -0.018038 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112571267439 A.U. after 15 cycles NFock= 14 Conv=0.18D-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 0.001707869 0.005169011 -0.002967053 2 1 0.000276376 0.000124322 0.000059494 3 6 0.007281627 -0.007473781 0.006365561 4 1 -0.000044279 -0.000129462 0.000158770 5 1 -0.000120583 0.000285778 0.000351287 6 6 0.000652388 -0.005289295 -0.002643248 7 1 0.000298095 -0.000186030 0.000112071 8 6 0.006759065 0.005651289 0.005442799 9 1 -0.000000549 -0.000413788 0.000357064 10 1 0.000344672 0.000162784 0.000133026 11 6 -0.010742639 0.000327720 -0.004889735 12 1 0.000238328 -0.000104836 0.000654765 13 1 0.001070283 -0.000561950 0.000128923 14 6 -0.009341089 0.001928415 -0.003965927 15 1 0.001113106 0.000366847 0.000164274 16 1 0.000507331 0.000142973 0.000537931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010742639 RMS 0.003480593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007293321 RMS 0.001448155 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02887 0.00167 0.00600 0.00823 0.01056 Eigenvalues --- 0.01156 0.01323 0.01487 0.01553 0.01863 Eigenvalues --- 0.02110 0.02295 0.02603 0.02630 0.03009 Eigenvalues --- 0.03373 0.03897 0.04288 0.04627 0.05388 Eigenvalues --- 0.05822 0.06065 0.06578 0.08015 0.09084 Eigenvalues --- 0.10751 0.10975 0.12102 0.21821 0.22736 Eigenvalues --- 0.25003 0.26107 0.26428 0.27082 0.27243 Eigenvalues --- 0.27350 0.27683 0.27938 0.40109 0.61006 Eigenvalues --- 0.62483 0.69993 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D5 D23 1 -0.52819 -0.50384 0.23688 -0.21517 0.19396 D42 D2 D47 A9 D11 1 0.17704 -0.17523 -0.17176 -0.16287 0.12798 RFO step: Lambda0=3.068070557D-03 Lambda=-7.70338122D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02089159 RMS(Int)= 0.00089726 Iteration 2 RMS(Cart)= 0.00066696 RMS(Int)= 0.00050522 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00050522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00002 0.00000 -0.00025 -0.00025 2.05874 R2 2.58242 0.00427 0.00000 0.03006 0.03011 2.61253 R3 2.69859 -0.00211 0.00000 -0.04113 -0.04109 2.65750 R4 2.04651 0.00012 0.00000 0.00027 0.00027 2.04679 R5 2.05124 0.00009 0.00000 0.00092 0.00167 2.05290 R6 4.00729 0.00726 0.00000 -0.11272 -0.11262 3.89467 R7 4.35555 0.00225 0.00000 0.03283 0.03223 4.38778 R8 4.21256 0.00112 0.00000 0.10355 0.10374 4.31629 R9 2.05953 0.00002 0.00000 -0.00026 -0.00026 2.05927 R10 2.57934 0.00412 0.00000 0.02993 0.02993 2.60926 R11 2.04952 -0.00011 0.00000 0.00164 0.00243 2.05195 R12 2.04504 0.00014 0.00000 0.00032 0.00032 2.04536 R13 4.07604 0.00729 0.00000 -0.14061 -0.14049 3.93555 R14 4.38028 0.00207 0.00000 0.01898 0.01849 4.39877 R15 2.04649 -0.00004 0.00000 0.00122 0.00116 2.04766 R16 2.04858 0.00028 0.00000 0.00025 0.00025 2.04883 R17 2.58258 0.00449 0.00000 0.03408 0.03404 2.61662 R18 2.04656 0.00027 0.00000 0.00053 0.00053 2.04709 R19 2.04506 0.00027 0.00000 0.00125 0.00125 2.04631 A1 2.10499 -0.00007 0.00000 -0.00967 -0.00963 2.09536 A2 2.05414 -0.00040 0.00000 0.01586 0.01590 2.07004 A3 2.10713 0.00061 0.00000 -0.00611 -0.00618 2.10095 A4 2.11398 0.00021 0.00000 -0.01123 -0.01159 2.10239 A5 2.13427 0.00028 0.00000 -0.01288 -0.01408 2.12019 A6 1.75949 0.00067 0.00000 -0.00209 -0.00213 1.75735 A7 1.97529 -0.00003 0.00000 -0.00049 -0.00167 1.97362 A8 1.77407 0.00015 0.00000 0.00270 0.00265 1.77672 A9 1.44812 0.00228 0.00000 -0.06238 -0.06224 1.38587 A10 2.05336 -0.00038 0.00000 0.01583 0.01590 2.06926 A11 2.10884 0.00059 0.00000 -0.00661 -0.00673 2.10211 A12 2.10490 -0.00007 0.00000 -0.00957 -0.00952 2.09538 A13 2.14094 0.00015 0.00000 -0.01465 -0.01601 2.12493 A14 2.11985 0.00020 0.00000 -0.01275 -0.01321 2.10663 A15 1.74469 0.00078 0.00000 0.00332 0.00327 1.74796 A16 1.97418 0.00003 0.00000 0.00239 0.00073 1.97491 A17 1.77494 0.00015 0.00000 0.00065 0.00063 1.77557 A18 1.54591 -0.00054 0.00000 0.03907 0.03899 1.58490 A19 1.56697 0.00004 0.00000 0.03451 0.03513 1.60210 A20 1.92197 -0.00053 0.00000 -0.00023 -0.00021 1.92177 A21 2.04195 -0.00035 0.00000 0.03347 0.03312 2.07507 A22 1.72515 -0.00003 0.00000 -0.00145 -0.00093 1.72423 A23 1.98592 -0.00018 0.00000 0.00040 -0.00116 1.98476 A24 2.12105 0.00068 0.00000 -0.01756 -0.01809 2.10296 A25 2.10874 -0.00011 0.00000 -0.01018 -0.01105 2.09769 A26 1.91576 -0.00068 0.00000 0.00388 0.00376 1.91952 A27 1.55266 0.00007 0.00000 0.03880 0.03959 1.59225 A28 1.53915 -0.00006 0.00000 0.03577 0.03579 1.57494 A29 1.72643 -0.00013 0.00000 -0.00296 -0.00226 1.72416 A30 2.02249 -0.00037 0.00000 0.04145 0.04101 2.06350 A31 1.25310 0.00003 0.00000 0.03603 0.03637 1.28947 A32 2.11306 -0.00012 0.00000 -0.01096 -0.01205 2.10101 A33 2.12310 0.00047 0.00000 -0.01652 -0.01725 2.10584 A34 1.98985 -0.00011 0.00000 0.00028 -0.00134 1.98851 D1 0.02964 -0.00015 0.00000 -0.00551 -0.00563 0.02401 D2 2.78214 0.00128 0.00000 -0.08275 -0.08270 2.69944 D3 -1.90447 -0.00091 0.00000 -0.00251 -0.00243 -1.90691 D4 2.97009 0.00061 0.00000 -0.00330 -0.00336 2.96673 D5 -0.56060 0.00204 0.00000 -0.08053 -0.08043 -0.64103 D6 1.03597 -0.00015 0.00000 -0.00029 -0.00016 1.03581 D7 0.00380 -0.00006 0.00000 -0.00161 -0.00161 0.00219 D8 2.95470 0.00074 0.00000 -0.00464 -0.00463 2.95008 D9 -2.94234 -0.00083 0.00000 -0.00098 -0.00103 -2.94337 D10 0.00856 -0.00003 0.00000 -0.00401 -0.00405 0.00451 D11 2.14646 -0.00094 0.00000 0.03503 0.03505 2.18151 D12 -1.35619 0.00043 0.00000 -0.03859 -0.03861 -1.39480 D13 -3.05693 0.00038 0.00000 -0.00037 -0.00030 -3.05723 D14 1.24010 0.00055 0.00000 0.00082 0.00036 1.24045 D15 -0.90623 0.00078 0.00000 -0.00301 -0.00316 -0.90938 D16 1.04087 -0.00016 0.00000 0.01164 0.01214 1.05301 D17 -0.94530 0.00001 0.00000 0.01283 0.01280 -0.93250 D18 -3.09162 0.00023 0.00000 0.00901 0.00929 -3.08233 D19 2.14569 0.00015 0.00000 0.01521 0.01552 2.16120 D20 0.53719 -0.00208 0.00000 0.08807 0.08790 0.62509 D21 -2.95579 -0.00071 0.00000 0.00028 0.00036 -2.95543 D22 -1.02874 0.00013 0.00000 -0.00183 -0.00198 -1.03072 D23 -2.80072 -0.00129 0.00000 0.08773 0.08762 -2.71310 D24 -0.01051 0.00009 0.00000 -0.00007 0.00008 -0.01044 D25 1.91654 0.00092 0.00000 -0.00217 -0.00227 1.91427 D26 0.89809 -0.00090 0.00000 0.00935 0.00955 0.90764 D27 -1.24547 -0.00065 0.00000 0.00427 0.00469 -1.24078 D28 3.04694 -0.00054 0.00000 0.00687 0.00675 3.05369 D29 3.08451 -0.00033 0.00000 -0.00297 -0.00330 3.08121 D30 0.94096 -0.00008 0.00000 -0.00805 -0.00816 0.93279 D31 -1.04982 0.00003 0.00000 -0.00545 -0.00610 -1.05592 D32 0.00412 0.00009 0.00000 -0.00334 -0.00339 0.00073 D33 -0.45716 0.00035 0.00000 -0.00271 -0.00173 -0.45890 D34 1.77016 -0.00035 0.00000 0.04306 0.04332 1.81348 D35 -1.74964 0.00040 0.00000 -0.04349 -0.04288 -1.79253 D36 0.46729 -0.00011 0.00000 -0.00491 -0.00588 0.46142 D37 0.00601 0.00015 0.00000 -0.00429 -0.00422 0.00179 D38 2.23333 -0.00055 0.00000 0.04148 0.04083 2.27416 D39 -1.28648 0.00020 0.00000 -0.04507 -0.04537 -1.33184 D40 1.76981 -0.00063 0.00000 0.03756 0.03690 1.80671 D41 1.30852 -0.00038 0.00000 0.03818 0.03855 1.34708 D42 -2.74734 -0.00107 0.00000 0.08396 0.08361 -2.66374 D43 0.01604 -0.00032 0.00000 -0.00259 -0.00259 0.01345 D44 -1.78218 0.00047 0.00000 -0.04183 -0.04217 -1.82435 D45 -2.24346 0.00073 0.00000 -0.04121 -0.04052 -2.28398 D46 -0.01614 0.00003 0.00000 0.00456 0.00454 -0.01161 D47 2.74724 0.00078 0.00000 -0.08199 -0.08166 2.66558 Item Value Threshold Converged? Maximum Force 0.007293 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.077631 0.001800 NO RMS Displacement 0.020881 0.001200 NO Predicted change in Energy= 1.286386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284158 1.040957 -0.001875 2 1 0 0.227472 0.456271 -0.765581 3 6 0 -1.242870 0.447376 0.798006 4 1 0 -1.475870 -0.604544 0.687062 5 1 0 -1.474509 0.832884 1.786886 6 6 0 -0.128445 2.438588 -0.007140 7 1 0 0.497342 2.890162 -0.776525 8 6 0 -0.927009 3.234476 0.789955 9 1 0 -1.247199 2.915622 1.777312 10 1 0 -0.933365 4.309823 0.667123 11 6 0 -2.953083 1.336971 0.069041 12 1 0 -3.549469 0.851280 0.832295 13 1 0 -2.890333 0.777135 -0.857307 14 6 0 -2.807395 2.713921 0.061668 15 1 0 -2.619288 3.239944 -0.866447 16 1 0 -3.276373 3.322845 0.824461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089436 0.000000 3 C 1.382489 2.146343 0.000000 4 H 2.145341 2.477271 1.083113 0.000000 5 H 2.158679 3.090900 1.086350 1.809920 0.000000 6 C 1.406287 2.152090 2.419737 3.399724 2.758387 7 H 2.151832 2.448832 3.387431 4.271841 3.832971 8 C 2.419044 3.386878 2.804952 3.879422 2.657306 9 H 2.758137 3.832671 2.655428 3.692222 2.095128 10 H 3.399192 4.272007 3.877037 4.944261 3.692670 11 C 2.686226 3.404138 2.060969 2.516662 2.321912 12 H 3.375511 4.120015 2.341946 2.537780 2.284085 13 H 2.755633 3.135614 2.358587 2.508948 2.999903 14 C 3.028129 3.871917 2.850816 3.629915 2.879455 15 H 3.322027 3.982845 3.530349 4.301266 3.760935 16 H 3.852686 4.798167 3.521953 4.322623 3.220696 6 7 8 9 10 6 C 0.000000 7 H 1.089717 0.000000 8 C 1.380762 2.145038 0.000000 9 H 2.159500 3.092920 1.085847 0.000000 10 H 2.145704 2.479209 1.082358 1.809643 0.000000 11 C 3.032811 3.877217 2.867964 2.884505 3.643461 12 H 3.863626 4.808537 3.543828 3.233422 4.339678 13 H 3.333352 3.993464 3.550583 3.770177 4.316653 14 C 2.693940 3.413929 2.082602 2.327730 2.534850 15 H 2.754066 3.137486 2.368017 2.996210 2.517700 16 H 3.373859 4.122050 2.351279 2.278444 2.547267 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 H 1.084193 1.815134 0.000000 14 C 1.384655 2.148016 2.145352 0.000000 15 H 2.146593 3.075171 2.477696 1.083274 0.000000 16 H 2.149156 2.486619 3.075388 1.082858 1.815985 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 -1.210981 0.778166 -0.276559 2 1 0 -1.762898 1.337160 -1.031400 3 6 0 -0.267303 1.417197 0.505993 4 1 0 -0.086005 2.478760 0.390449 5 1 0 -0.000424 1.044299 1.490817 6 6 0 -1.300882 -0.625243 -0.278402 7 1 0 -1.918195 -1.106738 -1.036407 8 6 0 -0.451876 -1.381676 0.504860 9 1 0 -0.129699 -1.046832 1.486260 10 1 0 -0.397134 -2.455696 0.382453 11 6 0 1.469743 0.608007 -0.252608 12 1 0 2.055980 1.122191 0.499769 13 1 0 1.364445 1.163061 -1.177974 14 6 0 1.388845 -0.774276 -0.256745 15 1 0 1.209368 -1.309775 -1.181143 16 1 0 1.899288 -1.359486 0.497946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4323477 3.9401488 2.4909608 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4473119472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000421 -0.003551 -0.005267 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111895919029 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.007341541 0.010290517 -0.006295523 2 1 0.000705119 -0.000139337 0.000502154 3 6 -0.016103999 0.000126264 0.001364218 4 1 0.000357602 -0.000365433 0.000375623 5 1 0.001036100 -0.000253938 0.000786165 6 6 0.005206811 -0.011899737 -0.006368006 7 1 0.000764639 -0.000026586 0.000534566 8 6 -0.016666427 0.003360459 0.001341166 9 1 0.001307736 0.000026367 0.000822900 10 1 0.000627400 0.000386538 0.000398647 11 6 0.008064995 -0.016291569 0.004004908 12 1 -0.001305460 0.000210269 -0.000017593 13 1 -0.000733530 0.000108377 -0.000739046 14 6 0.011670968 0.014255141 0.004222251 15 1 -0.000825384 0.000107771 -0.000807578 16 1 -0.001448112 0.000104896 -0.000124852 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666427 RMS 0.005912061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012125387 RMS 0.002360553 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08116 0.00167 0.00687 0.00843 0.01053 Eigenvalues --- 0.01232 0.01379 0.01495 0.01586 0.01870 Eigenvalues --- 0.02108 0.02306 0.02598 0.02811 0.03028 Eigenvalues --- 0.03355 0.03904 0.04284 0.04774 0.05381 Eigenvalues --- 0.05805 0.06200 0.06549 0.07976 0.09098 Eigenvalues --- 0.10743 0.10974 0.12092 0.21745 0.22675 Eigenvalues --- 0.24971 0.26106 0.26422 0.27073 0.27237 Eigenvalues --- 0.27337 0.27682 0.27935 0.39500 0.60992 Eigenvalues --- 0.62446 0.68674 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 -0.55459 -0.50664 0.22419 0.20303 -0.19105 D2 A9 D42 D47 R3 1 -0.17270 -0.17176 0.14962 -0.14265 -0.13795 RFO step: Lambda0=3.007028585D-03 Lambda=-8.33289218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365023 RMS(Int)= 0.00026242 Iteration 2 RMS(Cart)= 0.00020813 RMS(Int)= 0.00014860 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00005 0.00000 0.00057 0.00057 2.05931 R2 2.61253 0.01034 0.00000 -0.00543 -0.00541 2.60712 R3 2.65750 -0.00578 0.00000 0.00897 0.00899 2.66649 R4 2.04679 0.00024 0.00000 -0.00175 -0.00175 2.04504 R5 2.05290 0.00056 0.00000 -0.00120 -0.00100 2.05190 R6 3.89467 -0.00708 0.00000 0.09519 0.09521 3.98988 R7 4.38778 -0.00173 0.00000 0.01866 0.01859 4.40636 R8 4.31629 -0.00017 0.00000 -0.01074 -0.01077 4.30553 R9 2.05927 0.00005 0.00000 0.00038 0.00038 2.05965 R10 2.60926 0.01079 0.00000 -0.00404 -0.00404 2.60522 R11 2.05195 0.00071 0.00000 -0.00096 -0.00083 2.05112 R12 2.04536 0.00034 0.00000 -0.00112 -0.00112 2.04424 R13 3.93555 -0.00801 0.00000 0.08251 0.08256 4.01811 R14 4.39877 -0.00109 0.00000 0.01526 0.01515 4.41392 R15 2.04766 0.00102 0.00000 -0.00057 -0.00059 2.04706 R16 2.04883 0.00053 0.00000 -0.00096 -0.00096 2.04787 R17 2.61662 0.01213 0.00000 -0.00668 -0.00670 2.60992 R18 2.04709 0.00060 0.00000 -0.00026 -0.00026 2.04683 R19 2.04631 0.00060 0.00000 -0.00040 -0.00040 2.04591 A1 2.09536 -0.00004 0.00000 0.00116 0.00112 2.09648 A2 2.07004 -0.00026 0.00000 -0.00539 -0.00543 2.06461 A3 2.10095 0.00034 0.00000 0.00744 0.00736 2.10831 A4 2.10239 0.00024 0.00000 0.00810 0.00800 2.11039 A5 2.12019 -0.00064 0.00000 0.00498 0.00436 2.12455 A6 1.75735 -0.00105 0.00000 -0.01185 -0.01188 1.74547 A7 1.97362 -0.00022 0.00000 0.00454 0.00430 1.97792 A8 1.77672 0.00020 0.00000 0.00662 0.00663 1.78335 A9 1.38587 -0.00221 0.00000 0.03176 0.03188 1.41775 A10 2.06926 -0.00029 0.00000 -0.00524 -0.00526 2.06400 A11 2.10211 0.00039 0.00000 0.00718 0.00708 2.10919 A12 2.09538 -0.00005 0.00000 0.00108 0.00106 2.09644 A13 2.12493 -0.00107 0.00000 0.00184 0.00157 2.12650 A14 2.10663 0.00005 0.00000 0.00539 0.00536 2.11200 A15 1.74796 -0.00101 0.00000 -0.00789 -0.00791 1.74005 A16 1.97491 0.00004 0.00000 0.00485 0.00464 1.97955 A17 1.77557 0.00044 0.00000 0.00917 0.00913 1.78470 A18 1.58490 0.00080 0.00000 -0.01749 -0.01749 1.56741 A19 1.60210 0.00014 0.00000 -0.02811 -0.02792 1.57418 A20 1.92177 -0.00015 0.00000 -0.00271 -0.00271 1.91906 A21 2.07507 0.00054 0.00000 -0.02947 -0.02959 2.04548 A22 1.72423 -0.00049 0.00000 -0.00297 -0.00275 1.72148 A23 1.98476 0.00025 0.00000 0.00762 0.00696 1.99172 A24 2.10296 -0.00061 0.00000 0.00635 0.00614 2.10910 A25 2.09769 0.00004 0.00000 0.00825 0.00782 2.10551 A26 1.91952 0.00005 0.00000 -0.00193 -0.00197 1.91756 A27 1.59225 0.00015 0.00000 -0.02596 -0.02580 1.56645 A28 1.57494 0.00051 0.00000 -0.01219 -0.01214 1.56280 A29 1.72416 -0.00045 0.00000 -0.00137 -0.00118 1.72299 A30 2.06350 0.00057 0.00000 -0.02735 -0.02745 2.03606 A31 1.28947 0.00050 0.00000 -0.00914 -0.00916 1.28030 A32 2.10101 -0.00001 0.00000 0.00686 0.00654 2.10754 A33 2.10584 -0.00041 0.00000 0.00545 0.00528 2.11112 A34 1.98851 0.00013 0.00000 0.00513 0.00472 1.99324 D1 0.02401 -0.00005 0.00000 -0.00804 -0.00809 0.01592 D2 2.69944 -0.00164 0.00000 0.03767 0.03764 2.73707 D3 -1.90691 0.00034 0.00000 -0.01135 -0.01128 -1.91819 D4 2.96673 0.00018 0.00000 0.01011 0.01012 2.97685 D5 -0.64103 -0.00141 0.00000 0.05582 0.05585 -0.58518 D6 1.03581 0.00057 0.00000 0.00680 0.00693 1.04274 D7 0.00219 -0.00002 0.00000 -0.00137 -0.00137 0.00082 D8 2.95008 0.00026 0.00000 0.01632 0.01632 2.96640 D9 -2.94337 -0.00028 0.00000 -0.01997 -0.01997 -2.96334 D10 0.00451 0.00001 0.00000 -0.00228 -0.00228 0.00224 D11 2.18151 0.00057 0.00000 -0.03624 -0.03620 2.14531 D12 -1.39480 -0.00079 0.00000 0.00726 0.00727 -1.38753 D13 -3.05723 0.00015 0.00000 0.00126 0.00120 -3.05603 D14 1.24045 -0.00014 0.00000 -0.00483 -0.00501 1.23545 D15 -0.90938 -0.00020 0.00000 -0.00028 -0.00041 -0.90979 D16 1.05301 0.00021 0.00000 -0.00547 -0.00537 1.04764 D17 -0.93250 -0.00007 0.00000 -0.01157 -0.01157 -0.94407 D18 -3.08233 -0.00014 0.00000 -0.00701 -0.00698 -3.08931 D19 2.16120 0.00014 0.00000 -0.00898 -0.00865 2.15255 D20 0.62509 0.00203 0.00000 -0.04861 -0.04862 0.57647 D21 -2.95543 -0.00064 0.00000 -0.01460 -0.01465 -2.97007 D22 -1.03072 -0.00079 0.00000 -0.00660 -0.00673 -1.03745 D23 -2.71310 0.00229 0.00000 -0.03134 -0.03129 -2.74439 D24 -0.01044 -0.00038 0.00000 0.00267 0.00269 -0.00775 D25 1.91427 -0.00052 0.00000 0.01068 0.01060 1.92487 D26 0.90764 0.00024 0.00000 -0.00323 -0.00319 0.90445 D27 -1.24078 0.00018 0.00000 0.00139 0.00145 -1.23933 D28 3.05369 0.00003 0.00000 -0.00307 -0.00313 3.05056 D29 3.08121 0.00007 0.00000 0.00295 0.00291 3.08412 D30 0.93279 0.00001 0.00000 0.00757 0.00755 0.94034 D31 -1.05592 -0.00014 0.00000 0.00311 0.00297 -1.05295 D32 0.00073 -0.00008 0.00000 0.00200 0.00203 0.00276 D33 -0.45890 -0.00023 0.00000 0.00470 0.00484 -0.45406 D34 1.81348 0.00013 0.00000 -0.02875 -0.02871 1.78476 D35 -1.79253 -0.00055 0.00000 0.01603 0.01613 -1.77640 D36 0.46142 0.00014 0.00000 -0.00154 -0.00169 0.45972 D37 0.00179 -0.00001 0.00000 0.00116 0.00112 0.00291 D38 2.27416 0.00035 0.00000 -0.03228 -0.03243 2.24173 D39 -1.33184 -0.00033 0.00000 0.01249 0.01241 -1.31944 D40 1.80671 0.00052 0.00000 -0.01883 -0.01891 1.78779 D41 1.34708 0.00037 0.00000 -0.01613 -0.01610 1.33098 D42 -2.66374 0.00073 0.00000 -0.04957 -0.04965 -2.71339 D43 0.01345 0.00005 0.00000 -0.00480 -0.00481 0.00863 D44 -1.82435 -0.00018 0.00000 0.03529 0.03530 -1.78905 D45 -2.28398 -0.00033 0.00000 0.03799 0.03811 -2.24586 D46 -0.01161 0.00003 0.00000 0.00455 0.00457 -0.00704 D47 2.66558 -0.00065 0.00000 0.04932 0.04940 2.71498 Item Value Threshold Converged? Maximum Force 0.012125 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.052019 0.001800 NO RMS Displacement 0.013653 0.001200 NO Predicted change in Energy= 1.137058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283168 1.037750 -0.004387 2 1 0 0.233983 0.457583 -0.768255 3 6 0 -1.224901 0.434775 0.803655 4 1 0 -1.452175 -0.618404 0.702200 5 1 0 -1.484495 0.838774 1.777514 6 6 0 -0.127660 2.440188 -0.010134 7 1 0 0.502946 2.886298 -0.779058 8 6 0 -0.910768 3.241549 0.793087 9 1 0 -1.257144 2.911570 1.767381 10 1 0 -0.907297 4.317349 0.679677 11 6 0 -2.980610 1.342810 0.061521 12 1 0 -3.558051 0.848662 0.833420 13 1 0 -2.890906 0.774318 -0.856710 14 6 0 -2.834818 2.716194 0.056100 15 1 0 -2.622180 3.246961 -0.863819 16 1 0 -3.287307 3.327334 0.826741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 C 1.379627 2.144705 0.000000 4 H 2.146785 2.482561 1.082189 0.000000 5 H 2.158228 3.095062 1.085821 1.811274 0.000000 6 C 1.411045 2.153197 2.426493 3.408334 2.757029 7 H 2.152956 2.443586 3.391223 4.277798 3.831231 8 C 2.426227 3.390974 2.824317 3.898796 2.659245 9 H 2.756627 3.830791 2.657879 3.692338 2.085251 10 H 3.407822 4.277478 3.897515 4.965788 3.693086 11 C 2.715437 3.435951 2.111351 2.567672 2.331748 12 H 3.385637 4.134952 2.369764 2.569867 2.278387 13 H 2.756111 3.142145 2.376483 2.537680 2.986852 14 C 3.054792 3.898516 2.890596 3.667246 2.882941 15 H 3.330197 3.993423 3.555453 4.331555 3.751044 16 H 3.867534 4.814454 3.552597 4.353397 3.216680 6 7 8 9 10 6 C 0.000000 7 H 1.089918 0.000000 8 C 1.378623 2.143928 0.000000 9 H 2.158122 3.095627 1.085408 0.000000 10 H 2.146487 2.482861 1.081767 1.811548 0.000000 11 C 3.057563 3.901806 2.902524 2.888131 3.678128 12 H 3.874548 4.821177 3.568704 3.228319 4.368286 13 H 3.335767 3.998090 3.567914 3.758042 4.341458 14 C 2.721998 3.444865 2.126292 2.335746 2.582224 15 H 2.757225 3.147010 2.382078 2.983122 2.543409 16 H 3.386850 4.139942 2.378325 2.275790 2.581899 11 12 13 14 15 11 C 0.000000 12 H 1.083259 0.000000 13 H 1.083687 1.818557 0.000000 14 C 1.381112 2.148248 2.146451 0.000000 15 H 2.147212 3.083556 2.487213 1.083134 0.000000 16 H 2.148944 2.493424 3.083672 1.082647 1.818474 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 -1.231640 0.751030 -0.284711 2 1 0 -1.798551 1.290750 -1.042897 3 6 0 -0.325344 1.421892 0.510237 4 1 0 -0.175285 2.488360 0.404117 5 1 0 -0.025266 1.040016 1.481386 6 6 0 -1.286490 -0.658949 -0.286110 7 1 0 -1.893209 -1.151000 -1.046176 8 6 0 -0.438007 -1.400177 0.508407 9 1 0 -0.103872 -1.043750 1.477645 10 1 0 -0.365943 -2.473762 0.396863 11 6 0 1.481329 0.639802 -0.252698 12 1 0 2.031625 1.175975 0.510940 13 1 0 1.339627 1.198042 -1.170667 14 6 0 1.434096 -0.740501 -0.253945 15 1 0 1.248393 -1.287497 -1.170181 16 1 0 1.938816 -1.315721 0.511891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3946894 3.8603994 2.4514269 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0025943899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000433 0.002934 -0.012279 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859540377 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000334251 -0.001173003 0.000287070 2 1 -0.000088601 -0.000004547 -0.000077284 3 6 0.001244718 -0.000184332 0.000339577 4 1 -0.000150222 0.000130700 -0.000080839 5 1 -0.000161976 0.000058078 -0.000169413 6 6 0.000112826 0.001084306 0.000091895 7 1 -0.000073531 0.000020803 -0.000069003 8 6 0.000671766 -0.000132966 0.000246777 9 1 -0.000113036 0.000027404 -0.000100915 10 1 -0.000133018 -0.000039279 -0.000007766 11 6 -0.001151699 0.000828179 -0.000477679 12 1 0.000345373 -0.000025023 0.000036728 13 1 0.000220040 0.000015425 0.000143865 14 6 -0.000827257 -0.000559697 -0.000302286 15 1 0.000164551 -0.000036226 0.000074157 16 1 0.000274319 -0.000009822 0.000065118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244718 RMS 0.000428197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870462 RMS 0.000156197 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09056 0.00167 0.00659 0.00835 0.01040 Eigenvalues --- 0.01210 0.01361 0.01494 0.01560 0.01854 Eigenvalues --- 0.02108 0.02329 0.02603 0.02797 0.03036 Eigenvalues --- 0.03366 0.03909 0.04292 0.04800 0.05388 Eigenvalues --- 0.05815 0.06215 0.06576 0.07998 0.09161 Eigenvalues --- 0.10746 0.10981 0.12101 0.21789 0.22708 Eigenvalues --- 0.24988 0.26106 0.26424 0.27078 0.27239 Eigenvalues --- 0.27339 0.27683 0.27936 0.39567 0.61000 Eigenvalues --- 0.62452 0.68706 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.54752 0.51255 -0.22027 -0.19952 0.19120 A9 D2 D42 D47 R3 1 0.17315 0.17305 -0.15191 0.14564 0.14486 RFO step: Lambda0=1.408823576D-05 Lambda=-1.03625038D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264216 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00001 0.00000 -0.00025 -0.00025 2.05906 R2 2.60712 -0.00046 0.00000 0.00063 0.00063 2.60775 R3 2.66649 0.00087 0.00000 0.00050 0.00050 2.66699 R4 2.04504 -0.00009 0.00000 -0.00031 -0.00031 2.04473 R5 2.05190 -0.00007 0.00000 -0.00018 -0.00018 2.05172 R6 3.98988 0.00065 0.00000 -0.00006 -0.00006 3.98982 R7 4.40636 0.00013 0.00000 0.00234 0.00234 4.40871 R8 4.30553 -0.00005 0.00000 -0.00136 -0.00136 4.30417 R9 2.05965 0.00001 0.00000 -0.00041 -0.00041 2.05924 R10 2.60522 -0.00021 0.00000 0.00141 0.00141 2.60663 R11 2.05112 -0.00007 0.00000 0.00013 0.00013 2.05125 R12 2.04424 -0.00004 0.00000 0.00007 0.00007 2.04432 R13 4.01811 0.00041 0.00000 -0.01455 -0.01455 4.00356 R14 4.41392 0.00001 0.00000 -0.00153 -0.00153 4.41239 R15 2.04706 -0.00018 0.00000 -0.00055 -0.00055 2.04652 R16 2.04787 -0.00011 0.00000 -0.00037 -0.00037 2.04750 R17 2.60992 -0.00051 0.00000 0.00100 0.00100 2.61093 R18 2.04683 -0.00005 0.00000 0.00012 0.00012 2.04695 R19 2.04591 -0.00007 0.00000 -0.00002 -0.00002 2.04589 A1 2.09648 0.00003 0.00000 0.00053 0.00053 2.09701 A2 2.06461 0.00007 0.00000 0.00099 0.00099 2.06560 A3 2.10831 -0.00011 0.00000 -0.00184 -0.00184 2.10647 A4 2.11039 -0.00005 0.00000 0.00034 0.00034 2.11073 A5 2.12455 0.00008 0.00000 -0.00027 -0.00027 2.12428 A6 1.74547 0.00011 0.00000 -0.00010 -0.00010 1.74537 A7 1.97792 0.00005 0.00000 0.00052 0.00052 1.97844 A8 1.78335 -0.00008 0.00000 -0.00270 -0.00270 1.78064 A9 1.41775 0.00019 0.00000 -0.00132 -0.00132 1.41644 A10 2.06400 0.00010 0.00000 0.00130 0.00130 2.06530 A11 2.10919 -0.00016 0.00000 -0.00231 -0.00231 2.10688 A12 2.09644 0.00005 0.00000 0.00057 0.00056 2.09700 A13 2.12650 0.00007 0.00000 -0.00065 -0.00066 2.12583 A14 2.11200 -0.00001 0.00000 -0.00022 -0.00022 2.11178 A15 1.74005 0.00013 0.00000 0.00274 0.00274 1.74279 A16 1.97955 0.00000 0.00000 -0.00076 -0.00076 1.97879 A17 1.78470 -0.00013 0.00000 -0.00457 -0.00457 1.78013 A18 1.56741 -0.00010 0.00000 -0.00194 -0.00194 1.56548 A19 1.57418 -0.00006 0.00000 -0.00002 -0.00002 1.57416 A20 1.91906 0.00001 0.00000 -0.00065 -0.00065 1.91841 A21 2.04548 -0.00009 0.00000 -0.00022 -0.00022 2.04526 A22 1.72148 0.00000 0.00000 -0.00056 -0.00057 1.72091 A23 1.99172 0.00000 0.00000 0.00090 0.00089 1.99261 A24 2.10910 0.00001 0.00000 0.00055 0.00055 2.10965 A25 2.10551 0.00005 0.00000 -0.00032 -0.00032 2.10519 A26 1.91756 0.00002 0.00000 -0.00034 -0.00035 1.91721 A27 1.56645 -0.00004 0.00000 0.00446 0.00447 1.57092 A28 1.56280 -0.00011 0.00000 -0.00023 -0.00023 1.56257 A29 1.72299 0.00002 0.00000 -0.00175 -0.00174 1.72124 A30 2.03606 -0.00006 0.00000 0.00511 0.00510 2.04116 A31 1.28030 -0.00009 0.00000 0.00058 0.00057 1.28088 A32 2.10754 0.00003 0.00000 -0.00130 -0.00130 2.10624 A33 2.11112 0.00002 0.00000 -0.00028 -0.00028 2.11084 A34 1.99324 0.00000 0.00000 0.00011 0.00011 1.99334 D1 0.01592 -0.00005 0.00000 -0.00208 -0.00209 0.01383 D2 2.73707 0.00018 0.00000 -0.00028 -0.00028 2.73679 D3 -1.91819 0.00000 0.00000 0.00119 0.00119 -1.91700 D4 2.97685 -0.00011 0.00000 -0.00407 -0.00407 2.97278 D5 -0.58518 0.00012 0.00000 -0.00227 -0.00227 -0.58744 D6 1.04274 -0.00006 0.00000 -0.00080 -0.00080 1.04195 D7 0.00082 -0.00001 0.00000 -0.00028 -0.00028 0.00054 D8 2.96640 -0.00007 0.00000 -0.00306 -0.00307 2.96333 D9 -2.96334 0.00005 0.00000 0.00171 0.00171 -2.96163 D10 0.00224 0.00000 0.00000 -0.00107 -0.00108 0.00116 D11 2.14531 -0.00004 0.00000 0.00076 0.00076 2.14607 D12 -1.38753 0.00015 0.00000 0.00242 0.00242 -1.38511 D13 -3.05603 -0.00006 0.00000 0.00013 0.00013 -3.05590 D14 1.23545 -0.00006 0.00000 -0.00076 -0.00076 1.23469 D15 -0.90979 -0.00009 0.00000 -0.00025 -0.00025 -0.91004 D16 1.04764 -0.00003 0.00000 0.00079 0.00079 1.04843 D17 -0.94407 -0.00002 0.00000 -0.00010 -0.00010 -0.94417 D18 -3.08931 -0.00006 0.00000 0.00041 0.00041 -3.08891 D19 2.15255 -0.00005 0.00000 -0.00062 -0.00062 2.15193 D20 0.57647 -0.00010 0.00000 0.00657 0.00657 0.58304 D21 -2.97007 0.00009 0.00000 0.00154 0.00153 -2.96854 D22 -1.03745 0.00002 0.00000 -0.00226 -0.00227 -1.03972 D23 -2.74439 -0.00015 0.00000 0.00380 0.00380 -2.74059 D24 -0.00775 0.00003 0.00000 -0.00124 -0.00124 -0.00898 D25 1.92487 -0.00004 0.00000 -0.00503 -0.00504 1.91983 D26 0.90445 0.00006 0.00000 0.00355 0.00355 0.90800 D27 -1.23933 0.00004 0.00000 0.00313 0.00314 -1.23620 D28 3.05056 0.00004 0.00000 0.00307 0.00307 3.05363 D29 3.08412 0.00006 0.00000 0.00272 0.00272 3.08684 D30 0.94034 0.00003 0.00000 0.00230 0.00230 0.94264 D31 -1.05295 0.00004 0.00000 0.00224 0.00224 -1.05072 D32 0.00276 0.00000 0.00000 -0.00168 -0.00168 0.00108 D33 -0.45406 0.00002 0.00000 -0.00135 -0.00135 -0.45541 D34 1.78476 -0.00002 0.00000 0.00309 0.00309 1.78785 D35 -1.77640 0.00011 0.00000 -0.00101 -0.00101 -1.77741 D36 0.45972 -0.00005 0.00000 -0.00205 -0.00205 0.45767 D37 0.00291 -0.00002 0.00000 -0.00172 -0.00172 0.00119 D38 2.24173 -0.00007 0.00000 0.00272 0.00272 2.24445 D39 -1.31944 0.00007 0.00000 -0.00138 -0.00138 -1.32081 D40 1.78779 -0.00012 0.00000 -0.00430 -0.00431 1.78349 D41 1.33098 -0.00010 0.00000 -0.00398 -0.00398 1.32700 D42 -2.71339 -0.00014 0.00000 0.00046 0.00046 -2.71293 D43 0.00863 -0.00001 0.00000 -0.00363 -0.00363 0.00500 D44 -1.78905 0.00004 0.00000 -0.00104 -0.00104 -1.79009 D45 -2.24586 0.00006 0.00000 -0.00072 -0.00071 -2.24658 D46 -0.00704 0.00002 0.00000 0.00372 0.00372 -0.00332 D47 2.71498 0.00015 0.00000 -0.00037 -0.00037 2.71461 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.014654 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy= 1.863736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282074 1.036871 -0.004525 2 1 0 0.233915 0.456438 -0.768785 3 6 0 -1.224395 0.435202 0.804376 4 1 0 -1.454915 -0.617022 0.702112 5 1 0 -1.482316 0.839664 1.778382 6 6 0 -0.127944 2.439726 -0.010434 7 1 0 0.500767 2.887691 -0.779525 8 6 0 -0.914887 3.238357 0.793037 9 1 0 -1.256588 2.907868 1.768885 10 1 0 -0.915052 4.314230 0.679901 11 6 0 -2.979347 1.344126 0.061628 12 1 0 -3.555228 0.850493 0.834615 13 1 0 -2.889767 0.775461 -0.856275 14 6 0 -2.831588 2.717831 0.055645 15 1 0 -2.620987 3.247030 -0.865719 16 1 0 -3.284145 3.329744 0.825616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089606 0.000000 3 C 1.379962 2.145217 0.000000 4 H 2.147150 2.483546 1.082023 0.000000 5 H 2.158293 3.095217 1.085725 1.811364 0.000000 6 C 1.411310 2.153943 2.425745 3.407681 2.755792 7 H 2.153833 2.445877 3.391110 4.278195 3.830133 8 C 2.425510 3.390886 2.820213 3.894078 2.654545 9 H 2.755956 3.830258 2.654315 3.688115 2.080508 10 H 3.407372 4.278011 3.893333 4.960765 3.687961 11 C 2.715522 3.435495 2.111320 2.565193 2.332987 12 H 3.384144 4.133253 2.367734 2.565633 2.277670 13 H 2.755699 3.141150 2.376342 2.535031 2.987718 14 C 3.054385 3.897550 2.890340 3.665296 2.883725 15 H 3.331212 3.993403 3.556130 4.329979 3.752766 16 H 3.867665 4.814016 3.552660 4.351816 3.217895 6 7 8 9 10 6 C 0.000000 7 H 1.089702 0.000000 8 C 1.379368 2.144760 0.000000 9 H 2.158464 3.095657 1.085477 0.000000 10 H 2.147060 2.483844 1.081805 1.811183 0.000000 11 C 3.055492 3.898887 2.895697 2.885813 3.669481 12 H 3.871182 4.817335 3.560200 3.223259 4.357974 13 H 3.333601 3.995388 3.561774 3.755782 4.333846 14 C 2.718713 3.439615 2.118593 2.334937 2.571244 15 H 2.756540 3.143549 2.379563 2.986260 2.537335 16 H 3.384186 4.134906 2.371243 2.275680 2.569639 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.083489 1.818675 0.000000 14 C 1.381642 2.148814 2.146575 0.000000 15 H 2.146960 3.083396 2.486159 1.083197 0.000000 16 H 2.149247 2.494043 3.083611 1.082637 1.818581 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 -1.247752 0.726244 -0.284954 2 1 0 -1.824648 1.254139 -1.043741 3 6 0 -0.354354 1.414749 0.510092 4 1 0 -0.222780 2.483322 0.402333 5 1 0 -0.047880 1.039134 1.481579 6 6 0 -1.272453 -0.684849 -0.285534 7 1 0 -1.867197 -1.191368 -1.045250 8 6 0 -0.405227 -1.405005 0.509419 9 1 0 -0.082810 -1.041080 1.479917 10 1 0 -0.307707 -2.476715 0.398826 11 6 0 1.466966 0.668142 -0.253481 12 1 0 2.004965 1.215299 0.510717 13 1 0 1.313749 1.222918 -1.171466 14 6 0 1.445931 -0.713340 -0.254288 15 1 0 1.272999 -1.262906 -1.171559 16 1 0 1.962633 -1.278385 0.511118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994209 3.8654195 2.4555606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443391954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000361 -0.000255 -0.010145 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861375922 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 -0.000025342 0.000119193 0.000023375 2 1 -0.000010962 0.000006615 -0.000011796 3 6 0.000177290 -0.000064225 0.000065476 4 1 -0.000008352 0.000016629 -0.000003413 5 1 -0.000081526 0.000006500 -0.000068736 6 6 0.000074104 -0.000228699 -0.000099146 7 1 -0.000003958 -0.000007064 -0.000005199 8 6 -0.000207078 0.000115250 0.000025070 9 1 -0.000024809 -0.000011734 -0.000021316 10 1 0.000072148 0.000035628 0.000032826 11 6 -0.000191803 -0.000039336 -0.000052568 12 1 0.000066868 0.000000761 0.000013920 13 1 0.000043404 -0.000001255 0.000029092 14 6 0.000101631 0.000046049 0.000055959 15 1 0.000037989 0.000004945 -0.000007270 16 1 -0.000019605 0.000000742 0.000023726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228699 RMS 0.000074600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166458 RMS 0.000028616 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09011 0.00125 0.00594 0.00672 0.00816 Eigenvalues --- 0.01272 0.01338 0.01492 0.01575 0.01861 Eigenvalues --- 0.02098 0.02295 0.02589 0.02779 0.03049 Eigenvalues --- 0.03412 0.03926 0.04292 0.04820 0.05391 Eigenvalues --- 0.05814 0.06213 0.06566 0.07983 0.09257 Eigenvalues --- 0.10744 0.10981 0.12102 0.21786 0.22704 Eigenvalues --- 0.24990 0.26106 0.26428 0.27078 0.27236 Eigenvalues --- 0.27337 0.27682 0.27936 0.39784 0.60984 Eigenvalues --- 0.62446 0.68731 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.55615 0.50730 -0.21993 -0.19938 0.18722 A9 D2 D42 R3 D47 1 0.16868 0.16793 -0.14975 0.14836 0.14489 RFO step: Lambda0=1.077838790D-10 Lambda=-2.47769888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220963 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 0.00000 0.00000 0.00013 0.00013 2.05919 R2 2.60775 -0.00002 0.00000 -0.00033 -0.00033 2.60742 R3 2.66699 -0.00011 0.00000 -0.00046 -0.00046 2.66653 R4 2.04473 -0.00001 0.00000 -0.00017 -0.00017 2.04456 R5 2.05172 -0.00001 0.00000 -0.00033 -0.00033 2.05139 R6 3.98982 0.00005 0.00000 0.00687 0.00687 3.99669 R7 4.40871 -0.00002 0.00000 -0.00040 -0.00040 4.40831 R8 4.30417 -0.00002 0.00000 -0.00582 -0.00581 4.29836 R9 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R10 2.60663 0.00017 0.00000 0.00063 0.00063 2.60726 R11 2.05125 0.00000 0.00000 0.00011 0.00011 2.05137 R12 2.04432 0.00003 0.00000 0.00024 0.00024 2.04456 R13 4.00356 -0.00005 0.00000 -0.00793 -0.00793 3.99563 R14 4.41239 -0.00003 0.00000 -0.00435 -0.00435 4.40804 R15 2.04652 -0.00002 0.00000 -0.00034 -0.00034 2.04617 R16 2.04750 -0.00002 0.00000 -0.00030 -0.00030 2.04720 R17 2.61093 0.00007 0.00000 0.00014 0.00014 2.61106 R18 2.04695 0.00002 0.00000 0.00022 0.00022 2.04717 R19 2.04589 0.00003 0.00000 0.00029 0.00029 2.04618 A1 2.09701 -0.00001 0.00000 -0.00026 -0.00026 2.09675 A2 2.06560 -0.00002 0.00000 -0.00018 -0.00018 2.06542 A3 2.10647 0.00003 0.00000 0.00050 0.00050 2.10697 A4 2.11073 0.00000 0.00000 0.00030 0.00030 2.11103 A5 2.12428 0.00003 0.00000 0.00105 0.00105 2.12533 A6 1.74537 -0.00001 0.00000 -0.00098 -0.00098 1.74439 A7 1.97844 -0.00001 0.00000 0.00017 0.00016 1.97860 A8 1.78064 0.00000 0.00000 0.00052 0.00052 1.78116 A9 1.41644 0.00003 0.00000 0.00479 0.00479 1.42123 A10 2.06530 -0.00001 0.00000 0.00018 0.00018 2.06548 A11 2.10688 0.00001 0.00000 -0.00008 -0.00008 2.10680 A12 2.09700 0.00000 0.00000 -0.00018 -0.00018 2.09682 A13 2.12583 -0.00002 0.00000 -0.00049 -0.00049 2.12535 A14 2.11178 0.00000 0.00000 -0.00065 -0.00066 2.11112 A15 1.74279 -0.00002 0.00000 0.00100 0.00100 1.74379 A16 1.97879 0.00000 0.00000 -0.00034 -0.00034 1.97844 A17 1.78013 0.00005 0.00000 0.00143 0.00143 1.78156 A18 1.56548 0.00000 0.00000 -0.00104 -0.00104 1.56444 A19 1.57416 -0.00001 0.00000 -0.00311 -0.00311 1.57105 A20 1.91841 -0.00002 0.00000 -0.00047 -0.00047 1.91794 A21 2.04526 -0.00002 0.00000 -0.00364 -0.00364 2.04162 A22 1.72091 -0.00001 0.00000 0.00154 0.00154 1.72245 A23 1.99261 -0.00001 0.00000 0.00078 0.00078 1.99339 A24 2.10965 0.00002 0.00000 0.00050 0.00050 2.11015 A25 2.10519 0.00000 0.00000 0.00062 0.00061 2.10581 A26 1.91721 0.00002 0.00000 0.00071 0.00070 1.91792 A27 1.57092 -0.00001 0.00000 0.00280 0.00280 1.57372 A28 1.56257 0.00000 0.00000 0.00081 0.00081 1.56338 A29 1.72124 0.00001 0.00000 -0.00119 -0.00119 1.72005 A30 2.04116 -0.00001 0.00000 0.00371 0.00372 2.04487 A31 1.28088 -0.00001 0.00000 0.00181 0.00181 1.28269 A32 2.10624 -0.00001 0.00000 -0.00080 -0.00080 2.10544 A33 2.11084 0.00000 0.00000 -0.00065 -0.00065 2.11019 A34 1.99334 0.00001 0.00000 -0.00027 -0.00027 1.99307 D1 0.01383 -0.00001 0.00000 -0.00178 -0.00179 0.01205 D2 2.73679 0.00003 0.00000 0.00262 0.00262 2.73941 D3 -1.91700 0.00000 0.00000 -0.00186 -0.00186 -1.91886 D4 2.97278 -0.00001 0.00000 -0.00142 -0.00142 2.97136 D5 -0.58744 0.00004 0.00000 0.00298 0.00298 -0.58446 D6 1.04195 0.00000 0.00000 -0.00149 -0.00149 1.04045 D7 0.00054 -0.00001 0.00000 -0.00116 -0.00115 -0.00062 D8 2.96333 0.00000 0.00000 -0.00166 -0.00166 2.96167 D9 -2.96163 -0.00002 0.00000 -0.00151 -0.00150 -2.96314 D10 0.00116 0.00000 0.00000 -0.00201 -0.00201 -0.00085 D11 2.14607 -0.00003 0.00000 -0.00446 -0.00446 2.14161 D12 -1.38511 0.00001 0.00000 -0.00035 -0.00035 -1.38546 D13 -3.05590 -0.00001 0.00000 0.00421 0.00421 -3.05168 D14 1.23469 -0.00001 0.00000 0.00342 0.00342 1.23811 D15 -0.91004 0.00000 0.00000 0.00421 0.00420 -0.90584 D16 1.04843 -0.00001 0.00000 0.00407 0.00407 1.05250 D17 -0.94417 0.00000 0.00000 0.00327 0.00328 -0.94090 D18 -3.08891 0.00000 0.00000 0.00406 0.00406 -3.08484 D19 2.15193 0.00001 0.00000 0.00403 0.00404 2.15597 D20 0.58304 -0.00002 0.00000 0.00127 0.00128 0.58432 D21 -2.96854 -0.00006 0.00000 -0.00315 -0.00314 -2.97168 D22 -1.03972 -0.00001 0.00000 -0.00094 -0.00094 -1.04066 D23 -2.74059 0.00000 0.00000 0.00080 0.00080 -2.73979 D24 -0.00898 -0.00004 0.00000 -0.00362 -0.00362 -0.01260 D25 1.91983 0.00001 0.00000 -0.00142 -0.00142 1.91841 D26 0.90800 -0.00003 0.00000 0.00357 0.00357 0.91157 D27 -1.23620 -0.00001 0.00000 0.00307 0.00307 -1.23312 D28 3.05363 -0.00002 0.00000 0.00337 0.00337 3.05700 D29 3.08684 -0.00001 0.00000 0.00376 0.00376 3.09059 D30 0.94264 0.00000 0.00000 0.00326 0.00326 0.94590 D31 -1.05072 -0.00001 0.00000 0.00355 0.00355 -1.04716 D32 0.00108 0.00000 0.00000 -0.00443 -0.00443 -0.00335 D33 -0.45541 -0.00001 0.00000 -0.00420 -0.00420 -0.45960 D34 1.78785 -0.00002 0.00000 -0.00080 -0.00080 1.78705 D35 -1.77741 -0.00001 0.00000 -0.00562 -0.00561 -1.78302 D36 0.45767 0.00000 0.00000 -0.00358 -0.00359 0.45409 D37 0.00119 -0.00001 0.00000 -0.00336 -0.00336 -0.00217 D38 2.24445 -0.00002 0.00000 0.00004 0.00004 2.24449 D39 -1.32081 -0.00001 0.00000 -0.00477 -0.00477 -1.32559 D40 1.78349 -0.00001 0.00000 -0.00582 -0.00582 1.77767 D41 1.32700 -0.00002 0.00000 -0.00559 -0.00559 1.32141 D42 -2.71293 -0.00003 0.00000 -0.00219 -0.00219 -2.71512 D43 0.00500 -0.00002 0.00000 -0.00701 -0.00701 -0.00201 D44 -1.79009 0.00002 0.00000 -0.00047 -0.00047 -1.79056 D45 -2.24658 0.00002 0.00000 -0.00024 -0.00024 -2.24682 D46 -0.00332 0.00001 0.00000 0.00316 0.00315 -0.00016 D47 2.71461 0.00001 0.00000 -0.00166 -0.00166 2.71295 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007424 0.001800 NO RMS Displacement 0.002209 0.001200 NO Predicted change in Energy=-1.238797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281530 1.036854 -0.004888 2 1 0 0.234709 0.457416 -0.769833 3 6 0 -1.222340 0.433347 0.804106 4 1 0 -1.452771 -0.618669 0.700435 5 1 0 -1.482673 0.837212 1.777524 6 6 0 -0.128663 2.439606 -0.010113 7 1 0 0.500111 2.888612 -0.778507 8 6 0 -0.917492 3.237357 0.792954 9 1 0 -1.258826 2.906123 1.768744 10 1 0 -0.915891 4.313550 0.681655 11 6 0 -2.980589 1.345700 0.063019 12 1 0 -3.554341 0.853970 0.838544 13 1 0 -2.891078 0.774610 -0.853194 14 6 0 -2.829818 2.719139 0.054622 15 1 0 -2.619625 3.245730 -0.868465 16 1 0 -3.283733 3.333154 0.822333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.379788 2.144961 0.000000 4 H 2.147101 2.483392 1.081935 0.000000 5 H 2.158609 3.095589 1.085551 1.811244 0.000000 6 C 1.411067 2.153669 2.425728 3.407519 2.756203 7 H 2.153707 2.445655 3.391139 4.278088 3.830530 8 C 2.425533 3.390861 2.820554 3.894100 2.655090 9 H 2.755911 3.830299 2.654520 3.688232 2.081003 10 H 3.407417 4.277905 3.894210 4.961388 3.688779 11 C 2.717521 3.438144 2.114955 2.568905 2.332775 12 H 3.384689 4.135340 2.369881 2.569891 2.274593 13 H 2.756472 3.142946 2.376508 2.534505 2.984661 14 C 3.054079 3.896979 2.893191 3.668009 2.885280 15 H 3.330403 3.991447 3.558004 4.330886 3.754314 16 H 3.869174 4.815007 3.557886 4.357085 3.222721 6 7 8 9 10 6 C 0.000000 7 H 1.089675 0.000000 8 C 1.379701 2.144926 0.000000 9 H 2.158527 3.095586 1.085538 0.000000 10 H 2.147077 2.483462 1.081934 1.811137 0.000000 11 C 3.055399 3.899233 2.892670 2.882514 3.667945 12 H 3.869074 4.815932 3.554656 3.216518 4.353702 13 H 3.333757 3.996842 3.559490 3.752619 4.333731 14 C 2.716352 3.436750 2.114397 2.332636 2.568741 15 H 2.755267 3.141397 2.378579 2.986968 2.538862 16 H 3.383173 4.132526 2.368362 2.275587 2.566640 11 12 13 14 15 11 C 0.000000 12 H 1.082787 0.000000 13 H 1.083329 1.818844 0.000000 14 C 1.381715 2.149028 2.146876 0.000000 15 H 2.146642 3.083519 2.486032 1.083314 0.000000 16 H 2.149053 2.493961 3.083458 1.082789 1.818647 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 -1.259763 0.706084 -0.285490 2 1 0 -1.845277 1.223259 -1.045158 3 6 0 -0.378968 1.410854 0.509063 4 1 0 -0.264505 2.481096 0.399225 5 1 0 -0.064046 1.041601 1.480092 6 6 0 -1.260774 -0.704982 -0.284545 7 1 0 -1.847479 -1.222394 -1.043131 8 6 0 -0.380278 -1.409700 0.510235 9 1 0 -0.063943 -1.039402 1.480392 10 1 0 -0.267450 -2.480291 0.402132 11 6 0 1.457512 0.689786 -0.252804 12 1 0 1.985013 1.243783 0.513524 13 1 0 1.295143 1.243924 -1.169412 14 6 0 1.455388 -0.691926 -0.255144 15 1 0 1.291138 -1.242101 -1.173783 16 1 0 1.982704 -1.250172 0.508225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992495 3.8662420 2.4556305 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474018589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000344 -0.000081 -0.007947 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860418053 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000022362 -0.000048960 0.000012505 2 1 0.000008202 -0.000001703 0.000003752 3 6 0.000007739 0.000003344 -0.000002622 4 1 0.000002201 0.000004327 0.000006787 5 1 0.000006852 0.000009034 -0.000008870 6 6 0.000027689 -0.000033422 -0.000062610 7 1 0.000007497 -0.000002263 0.000000313 8 6 -0.000063182 0.000062505 0.000030425 9 1 0.000008441 -0.000009291 0.000018425 10 1 -0.000003006 0.000001928 -0.000009056 11 6 0.000060509 -0.000071978 -0.000005682 12 1 -0.000003787 -0.000002266 -0.000007217 13 1 -0.000017767 0.000003163 -0.000004869 14 6 -0.000063120 0.000058540 0.000007705 15 1 0.000048368 0.000023645 0.000003190 16 1 -0.000004275 0.000003396 0.000017824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071978 RMS 0.000028430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089286 RMS 0.000014751 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08949 0.00211 0.00548 0.00642 0.00812 Eigenvalues --- 0.01253 0.01331 0.01494 0.01565 0.01851 Eigenvalues --- 0.02094 0.02323 0.02585 0.02777 0.03049 Eigenvalues --- 0.03430 0.03942 0.04292 0.04809 0.05394 Eigenvalues --- 0.05817 0.06216 0.06560 0.07979 0.09275 Eigenvalues --- 0.10747 0.10981 0.12103 0.21789 0.22704 Eigenvalues --- 0.24993 0.26106 0.26431 0.27078 0.27235 Eigenvalues --- 0.27336 0.27682 0.27936 0.39963 0.60976 Eigenvalues --- 0.62442 0.68774 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.55855 0.50516 -0.22354 -0.19864 0.18988 A9 D2 D42 D47 R3 1 0.16896 0.16822 -0.14888 0.14471 0.14230 RFO step: Lambda0=7.172351164D-09 Lambda=-3.91822808D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105013 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R2 2.60742 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R3 2.66653 0.00003 0.00000 0.00011 0.00011 2.66664 R4 2.04456 -0.00001 0.00000 -0.00001 -0.00001 2.04455 R5 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R6 3.99669 0.00000 0.00000 -0.00038 -0.00038 3.99630 R7 4.40831 -0.00001 0.00000 0.00027 0.00027 4.40858 R8 4.29836 0.00000 0.00000 0.00113 0.00113 4.29949 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60726 0.00009 0.00000 0.00006 0.00006 2.60732 R11 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R12 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04453 R13 3.99563 -0.00003 0.00000 0.00050 0.00050 3.99613 R14 4.40804 0.00001 0.00000 0.00048 0.00048 4.40852 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04720 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61106 0.00007 0.00000 0.00004 0.00004 2.61110 R18 2.04717 0.00002 0.00000 0.00002 0.00002 2.04718 R19 2.04618 0.00002 0.00000 0.00001 0.00001 2.04618 A1 2.09675 0.00000 0.00000 0.00011 0.00011 2.09686 A2 2.06542 0.00000 0.00000 0.00005 0.00005 2.06546 A3 2.10697 0.00000 0.00000 -0.00015 -0.00015 2.10682 A4 2.11103 -0.00001 0.00000 0.00006 0.00006 2.11109 A5 2.12533 0.00000 0.00000 -0.00017 -0.00017 2.12516 A6 1.74439 0.00000 0.00000 -0.00026 -0.00026 1.74413 A7 1.97860 0.00001 0.00000 0.00003 0.00003 1.97863 A8 1.78116 0.00001 0.00000 0.00015 0.00015 1.78131 A9 1.42123 0.00000 0.00000 -0.00110 -0.00110 1.42013 A10 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06544 A11 2.10680 0.00000 0.00000 0.00003 0.00003 2.10683 A12 2.09682 0.00001 0.00000 0.00004 0.00004 2.09686 A13 2.12535 -0.00001 0.00000 -0.00007 -0.00007 2.12528 A14 2.11112 0.00001 0.00000 0.00004 0.00004 2.11116 A15 1.74379 -0.00001 0.00000 0.00018 0.00018 1.74397 A16 1.97844 0.00000 0.00000 0.00012 0.00012 1.97856 A17 1.78156 -0.00001 0.00000 -0.00045 -0.00045 1.78111 A18 1.56444 0.00000 0.00000 -0.00044 -0.00044 1.56400 A19 1.57105 0.00000 0.00000 0.00093 0.00093 1.57198 A20 1.91794 0.00001 0.00000 0.00009 0.00009 1.91803 A21 2.04162 0.00000 0.00000 0.00113 0.00113 2.04276 A22 1.72245 0.00000 0.00000 -0.00088 -0.00088 1.72157 A23 1.99339 0.00000 0.00000 -0.00013 -0.00013 1.99325 A24 2.11015 -0.00001 0.00000 -0.00003 -0.00003 2.11013 A25 2.10581 0.00001 0.00000 -0.00008 -0.00008 2.10572 A26 1.91792 -0.00001 0.00000 -0.00015 -0.00015 1.91776 A27 1.57372 -0.00001 0.00000 -0.00132 -0.00132 1.57240 A28 1.56338 0.00000 0.00000 0.00069 0.00069 1.56407 A29 1.72005 -0.00001 0.00000 0.00068 0.00068 1.72074 A30 2.04487 -0.00001 0.00000 -0.00154 -0.00154 2.04333 A31 1.28269 0.00000 0.00000 0.00000 0.00000 1.28269 A32 2.10544 0.00001 0.00000 0.00028 0.00028 2.10572 A33 2.11019 0.00000 0.00000 -0.00004 -0.00004 2.11015 A34 1.99307 0.00000 0.00000 0.00008 0.00008 1.99315 D1 0.01205 0.00000 0.00000 0.00003 0.00003 0.01208 D2 2.73941 0.00000 0.00000 -0.00018 -0.00018 2.73923 D3 -1.91886 -0.00001 0.00000 0.00001 0.00001 -1.91885 D4 2.97136 0.00000 0.00000 0.00010 0.00009 2.97146 D5 -0.58446 0.00000 0.00000 -0.00012 -0.00012 -0.58458 D6 1.04045 0.00000 0.00000 0.00007 0.00007 1.04053 D7 -0.00062 0.00000 0.00000 0.00065 0.00065 0.00003 D8 2.96167 0.00001 0.00000 0.00081 0.00081 2.96248 D9 -2.96314 0.00000 0.00000 0.00058 0.00058 -2.96255 D10 -0.00085 0.00001 0.00000 0.00074 0.00074 -0.00010 D11 2.14161 0.00000 0.00000 0.00052 0.00052 2.14213 D12 -1.38546 0.00000 0.00000 0.00033 0.00033 -1.38513 D13 -3.05168 -0.00001 0.00000 -0.00201 -0.00201 -3.05370 D14 1.23811 -0.00001 0.00000 -0.00188 -0.00188 1.23623 D15 -0.90584 -0.00002 0.00000 -0.00221 -0.00221 -0.90805 D16 1.05250 0.00000 0.00000 -0.00203 -0.00203 1.05047 D17 -0.94090 0.00000 0.00000 -0.00189 -0.00189 -0.94279 D18 -3.08484 -0.00002 0.00000 -0.00223 -0.00223 -3.08707 D19 2.15597 -0.00001 0.00000 -0.00223 -0.00223 2.15374 D20 0.58432 0.00000 0.00000 -0.00003 -0.00003 0.58429 D21 -2.97168 0.00000 0.00000 0.00027 0.00027 -2.97142 D22 -1.04066 -0.00001 0.00000 -0.00014 -0.00014 -1.04081 D23 -2.73979 0.00001 0.00000 0.00013 0.00013 -2.73966 D24 -0.01260 0.00001 0.00000 0.00042 0.00042 -0.01218 D25 1.91841 0.00000 0.00000 0.00002 0.00002 1.91843 D26 0.91157 -0.00001 0.00000 -0.00198 -0.00198 0.90959 D27 -1.23312 -0.00002 0.00000 -0.00168 -0.00168 -1.23481 D28 3.05700 -0.00001 0.00000 -0.00177 -0.00177 3.05523 D29 3.09059 -0.00001 0.00000 -0.00203 -0.00203 3.08856 D30 0.94590 -0.00001 0.00000 -0.00173 -0.00173 0.94417 D31 -1.04716 -0.00001 0.00000 -0.00182 -0.00182 -1.04898 D32 -0.00335 0.00001 0.00000 0.00246 0.00246 -0.00088 D33 -0.45960 0.00000 0.00000 0.00210 0.00211 -0.45750 D34 1.78705 -0.00001 0.00000 0.00082 0.00082 1.78788 D35 -1.78302 0.00001 0.00000 0.00171 0.00171 -1.78131 D36 0.45409 0.00000 0.00000 0.00195 0.00195 0.45604 D37 -0.00217 0.00000 0.00000 0.00160 0.00160 -0.00057 D38 2.24449 -0.00002 0.00000 0.00032 0.00031 2.24480 D39 -1.32559 0.00000 0.00000 0.00120 0.00120 -1.32438 D40 1.77767 0.00001 0.00000 0.00196 0.00196 1.77963 D41 1.32141 0.00000 0.00000 0.00160 0.00160 1.32301 D42 -2.71512 -0.00001 0.00000 0.00032 0.00032 -2.71480 D43 -0.00201 0.00001 0.00000 0.00121 0.00121 -0.00080 D44 -1.79056 0.00000 0.00000 0.00126 0.00126 -1.78930 D45 -2.24682 -0.00001 0.00000 0.00090 0.00090 -2.24592 D46 -0.00016 -0.00002 0.00000 -0.00038 -0.00038 -0.00054 D47 2.71295 0.00000 0.00000 0.00051 0.00051 2.71346 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003592 0.001800 NO RMS Displacement 0.001050 0.001200 YES Predicted change in Energy=-1.923205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281570 1.036497 -0.004583 2 1 0 0.234897 0.456612 -0.769023 3 6 0 -1.222565 0.433588 0.804601 4 1 0 -1.453009 -0.618492 0.701687 5 1 0 -1.482881 0.838188 1.777723 6 6 0 -0.128774 2.439313 -0.010563 7 1 0 0.499703 2.887931 -0.779420 8 6 0 -0.917229 3.237456 0.792538 9 1 0 -1.258031 2.906615 1.768671 10 1 0 -0.915937 4.313566 0.680573 11 6 0 -2.980158 1.345628 0.062154 12 1 0 -3.554270 0.852667 0.836644 13 1 0 -2.890080 0.775766 -0.854773 14 6 0 -2.830304 2.719197 0.055426 15 1 0 -2.619943 3.247261 -0.866792 16 1 0 -3.284399 3.331917 0.824072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089666 0.000000 3 C 1.379765 2.144999 0.000000 4 H 2.147109 2.483518 1.081928 0.000000 5 H 2.158492 3.095525 1.085555 1.811260 0.000000 6 C 1.411126 2.153746 2.425656 3.407503 2.755934 7 H 2.153733 2.445719 3.391037 4.278056 3.830282 8 C 2.425631 3.391012 2.820470 3.894053 2.654625 9 H 2.755948 3.830305 2.654535 3.688205 2.080632 10 H 3.407498 4.278065 3.894051 4.961259 3.688280 11 C 2.717056 3.437700 2.114752 2.568843 2.332919 12 H 3.384083 4.134345 2.369283 2.568622 2.275190 13 H 2.755926 3.142402 2.377228 2.536079 2.985655 14 C 3.054689 3.898008 2.893112 3.668073 2.884450 15 H 3.331496 3.993418 3.558507 4.331963 3.753664 16 H 3.869445 4.815680 3.556944 4.355995 3.220807 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379734 2.144974 0.000000 9 H 2.158533 3.095600 1.085558 0.000000 10 H 2.147119 2.483556 1.081920 1.811213 0.000000 11 C 3.054804 3.898253 2.892776 2.883506 3.667711 12 H 3.869008 4.815460 3.555720 3.218710 4.354650 13 H 3.332400 3.994690 3.558889 3.753207 4.332500 14 C 2.716791 3.437206 2.114659 2.332890 2.568584 15 H 2.755328 3.141487 2.377542 2.986052 2.536726 16 H 3.383981 4.133731 2.369264 2.275811 2.567847 11 12 13 14 15 11 C 0.000000 12 H 1.082796 0.000000 13 H 1.083334 1.818778 0.000000 14 C 1.381736 2.149037 2.146849 0.000000 15 H 2.146836 3.083624 2.486243 1.083323 0.000000 16 H 2.149052 2.493926 3.083491 1.082794 1.818705 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 -1.260685 0.704766 -0.285201 2 1 0 -1.847137 1.221570 -1.044384 3 6 0 -0.380547 1.410137 0.509506 4 1 0 -0.267451 2.480589 0.400373 5 1 0 -0.065085 1.040603 1.480257 6 6 0 -1.259804 -0.706360 -0.284946 7 1 0 -1.845596 -1.224148 -1.043974 8 6 0 -0.378725 -1.410332 0.509904 9 1 0 -0.063348 -1.040029 1.480393 10 1 0 -0.264224 -2.480668 0.401180 11 6 0 1.456157 0.691641 -0.253686 12 1 0 1.983154 1.247613 0.511571 13 1 0 1.292630 1.244240 -1.171022 14 6 0 1.456766 -0.690094 -0.254305 15 1 0 1.293229 -1.242003 -1.172042 16 1 0 1.984855 -1.246312 0.510017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992338 3.8661797 2.4556639 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471460405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000002 -0.000632 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860206081 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000001935 0.000023370 -0.000004386 2 1 -0.000000557 0.000001580 -0.000002143 3 6 0.000003010 -0.000006452 0.000004881 4 1 -0.000001186 0.000002205 0.000002646 5 1 -0.000009819 0.000003348 -0.000003452 6 6 0.000014094 -0.000042630 -0.000026408 7 1 0.000004643 -0.000000776 0.000002587 8 6 -0.000041984 0.000030421 0.000012453 9 1 0.000002500 -0.000003872 0.000000489 10 1 0.000010788 0.000004939 0.000002236 11 6 0.000000181 -0.000036814 -0.000002205 12 1 -0.000007217 0.000000658 -0.000002834 13 1 0.000008744 -0.000003131 0.000003452 14 6 0.000000051 0.000023890 0.000007015 15 1 0.000004040 0.000003190 -0.000005544 16 1 0.000010776 0.000000074 0.000011212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042630 RMS 0.000013674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038028 RMS 0.000006309 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08912 0.00133 0.00528 0.00642 0.00816 Eigenvalues --- 0.01251 0.01331 0.01516 0.01591 0.01853 Eigenvalues --- 0.02090 0.02321 0.02595 0.02773 0.03060 Eigenvalues --- 0.03414 0.03947 0.04292 0.04809 0.05398 Eigenvalues --- 0.05823 0.06212 0.06560 0.07976 0.09293 Eigenvalues --- 0.10747 0.10981 0.12104 0.21789 0.22704 Eigenvalues --- 0.24994 0.26107 0.26431 0.27079 0.27235 Eigenvalues --- 0.27336 0.27682 0.27936 0.40020 0.60980 Eigenvalues --- 0.62442 0.68787 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.56036 0.50400 -0.22415 -0.19897 0.18908 A9 D2 D42 D47 R3 1 0.16988 0.16744 -0.14954 0.14387 0.14224 RFO step: Lambda0=3.159536133D-09 Lambda=-6.53631338D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052409 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.60738 0.00001 0.00000 0.00001 0.00001 2.60739 R3 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R4 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05140 0.00000 0.00000 0.00002 0.00002 2.05142 R6 3.99630 -0.00001 0.00000 -0.00031 -0.00031 3.99599 R7 4.40858 -0.00001 0.00000 -0.00005 -0.00005 4.40853 R8 4.29949 0.00000 0.00000 0.00079 0.00079 4.30028 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60732 0.00004 0.00000 0.00003 0.00003 2.60735 R11 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R13 3.99613 -0.00001 0.00000 0.00040 0.00040 3.99653 R14 4.40852 0.00000 0.00000 -0.00021 -0.00021 4.40832 R15 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R17 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R18 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R19 2.04618 0.00000 0.00000 -0.00001 -0.00001 2.04618 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A3 2.10682 0.00001 0.00000 0.00001 0.00001 2.10683 A4 2.11109 0.00000 0.00000 0.00005 0.00005 2.11114 A5 2.12516 0.00000 0.00000 0.00000 0.00000 2.12517 A6 1.74413 0.00000 0.00000 -0.00007 -0.00007 1.74406 A7 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A8 1.78131 0.00000 0.00000 -0.00012 -0.00012 1.78119 A9 1.42013 0.00000 0.00000 -0.00047 -0.00047 1.41966 A10 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10683 0.00000 0.00000 0.00003 0.00003 2.10686 A12 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A13 2.12528 -0.00001 0.00000 -0.00005 -0.00005 2.12523 A14 2.11116 0.00000 0.00000 -0.00005 -0.00005 2.11111 A15 1.74397 -0.00001 0.00000 0.00000 0.00000 1.74398 A16 1.97856 0.00000 0.00000 0.00007 0.00007 1.97863 A17 1.78111 0.00001 0.00000 0.00037 0.00037 1.78148 A18 1.56400 0.00000 0.00000 0.00004 0.00004 1.56403 A19 1.57198 0.00000 0.00000 0.00033 0.00033 1.57231 A20 1.91803 -0.00001 0.00000 -0.00025 -0.00025 1.91778 A21 2.04276 0.00000 0.00000 0.00045 0.00045 2.04320 A22 1.72157 0.00000 0.00000 -0.00065 -0.00065 1.72091 A23 1.99325 0.00000 0.00000 -0.00007 -0.00007 1.99319 A24 2.11013 0.00000 0.00000 0.00003 0.00003 2.11015 A25 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A26 1.91776 0.00000 0.00000 0.00026 0.00026 1.91802 A27 1.57240 0.00000 0.00000 -0.00040 -0.00040 1.57199 A28 1.56407 -0.00001 0.00000 -0.00015 -0.00015 1.56391 A29 1.72074 0.00000 0.00000 0.00062 0.00062 1.72135 A30 2.04333 0.00000 0.00000 -0.00048 -0.00048 2.04285 A31 1.28269 0.00000 0.00000 -0.00052 -0.00052 1.28217 A32 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A33 2.11015 0.00000 0.00000 0.00000 0.00000 2.11015 A34 1.99315 0.00000 0.00000 0.00012 0.00012 1.99327 D1 0.01208 0.00000 0.00000 0.00015 0.00015 0.01223 D2 2.73923 0.00000 0.00000 0.00023 0.00023 2.73946 D3 -1.91885 0.00000 0.00000 0.00033 0.00033 -1.91852 D4 2.97146 0.00000 0.00000 0.00015 0.00015 2.97161 D5 -0.58458 0.00001 0.00000 0.00023 0.00023 -0.58435 D6 1.04053 0.00000 0.00000 0.00033 0.00033 1.04086 D7 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D8 2.96248 0.00000 0.00000 0.00009 0.00009 2.96257 D9 -2.96255 0.00000 0.00000 -0.00008 -0.00008 -2.96264 D10 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00002 D11 2.14213 0.00000 0.00000 0.00026 0.00026 2.14239 D12 -1.38513 0.00000 0.00000 0.00035 0.00035 -1.38478 D13 -3.05370 0.00000 0.00000 -0.00102 -0.00102 -3.05472 D14 1.23623 0.00000 0.00000 -0.00095 -0.00095 1.23528 D15 -0.90805 0.00000 0.00000 -0.00103 -0.00103 -0.90908 D16 1.05047 0.00000 0.00000 -0.00100 -0.00100 1.04946 D17 -0.94279 0.00000 0.00000 -0.00093 -0.00093 -0.94372 D18 -3.08707 0.00000 0.00000 -0.00102 -0.00102 -3.08809 D19 2.15374 0.00000 0.00000 -0.00095 -0.00095 2.15279 D20 0.58429 0.00000 0.00000 -0.00006 -0.00006 0.58423 D21 -2.97142 -0.00001 0.00000 -0.00013 -0.00013 -2.97154 D22 -1.04081 0.00000 0.00000 0.00030 0.00030 -1.04050 D23 -2.73966 0.00000 0.00000 0.00011 0.00011 -2.73955 D24 -0.01218 0.00000 0.00000 0.00005 0.00005 -0.01213 D25 1.91843 0.00000 0.00000 0.00048 0.00048 1.91891 D26 0.90959 0.00000 0.00000 -0.00104 -0.00104 0.90855 D27 -1.23481 0.00000 0.00000 -0.00093 -0.00093 -1.23574 D28 3.05523 0.00000 0.00000 -0.00105 -0.00105 3.05418 D29 3.08856 0.00000 0.00000 -0.00096 -0.00096 3.08760 D30 0.94417 0.00000 0.00000 -0.00086 -0.00086 0.94331 D31 -1.04898 0.00000 0.00000 -0.00098 -0.00098 -1.04996 D32 -0.00088 0.00000 0.00000 0.00117 0.00117 0.00029 D33 -0.45750 0.00000 0.00000 0.00094 0.00094 -0.45656 D34 1.78788 0.00000 0.00000 0.00084 0.00084 1.78872 D35 -1.78131 0.00000 0.00000 0.00119 0.00119 -1.78012 D36 0.45604 0.00000 0.00000 0.00095 0.00095 0.45699 D37 -0.00057 0.00000 0.00000 0.00072 0.00072 0.00015 D38 2.24480 0.00000 0.00000 0.00062 0.00062 2.24542 D39 -1.32438 0.00000 0.00000 0.00097 0.00097 -1.32341 D40 1.77963 0.00000 0.00000 0.00105 0.00105 1.78068 D41 1.32301 0.00000 0.00000 0.00082 0.00082 1.32383 D42 -2.71480 0.00000 0.00000 0.00072 0.00072 -2.71408 D43 -0.00080 0.00000 0.00000 0.00107 0.00107 0.00027 D44 -1.78930 0.00000 0.00000 0.00093 0.00093 -1.78838 D45 -2.24592 0.00000 0.00000 0.00070 0.00070 -2.24522 D46 -0.00054 0.00000 0.00000 0.00060 0.00060 0.00005 D47 2.71346 0.00001 0.00000 0.00094 0.00094 2.71440 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001992 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-3.110173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281683 1.036484 -0.004477 2 1 0 0.234722 0.456404 -0.768813 3 6 0 -1.222731 0.433817 0.804834 4 1 0 -1.453213 -0.618284 0.702254 5 1 0 -1.483157 0.838745 1.777802 6 6 0 -0.128744 2.439266 -0.010730 7 1 0 0.499834 2.887670 -0.779630 8 6 0 -0.917028 3.237683 0.792297 9 1 0 -1.257797 2.907021 1.768492 10 1 0 -0.915485 4.313775 0.680148 11 6 0 -2.980091 1.345388 0.061733 12 1 0 -3.554523 0.851877 0.835643 13 1 0 -2.889546 0.776053 -0.855477 14 6 0 -2.830473 2.719001 0.055833 15 1 0 -2.620378 3.247683 -0.866099 16 1 0 -3.284258 3.331128 0.825126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483570 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811252 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391040 4.278094 3.830249 8 C 2.425653 3.391033 2.820510 3.894109 2.654548 9 H 2.755927 3.830282 2.654545 3.688201 2.080538 10 H 3.407500 4.278058 3.894101 4.961335 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369172 2.568008 2.275608 13 H 2.755535 3.141772 2.377400 2.536485 2.985971 14 C 3.054641 3.898051 2.892733 3.667720 2.883713 15 H 3.331860 3.994033 3.558550 4.332171 3.753194 16 H 3.868991 4.815381 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379751 2.144985 0.000000 9 H 2.158515 3.095573 1.085550 0.000000 10 H 2.147105 2.483517 1.081921 1.811250 0.000000 11 C 3.054833 3.898257 2.893222 2.884098 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355850 13 H 3.331951 3.994067 3.558877 3.753511 4.332497 14 C 2.716988 3.437643 2.114871 2.332780 2.569096 15 H 2.755619 3.142103 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083335 1.818744 0.000000 14 C 1.381750 2.149070 2.146863 0.000000 15 H 2.146856 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493960 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262238 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269662 -2.480414 0.400661 11 6 0 1.457431 0.688944 -0.254077 12 1 0 1.985803 1.244398 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692805 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249560 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991599 3.8661876 2.4556526 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469665535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 -0.000001 0.001001 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186483 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 0.000003139 0.000001698 -0.000002284 2 1 0.000000465 -0.000000047 0.000000273 3 6 -0.000006479 -0.000005734 0.000001138 4 1 0.000004421 -0.000001394 0.000000947 5 1 -0.000003268 -0.000000039 -0.000003901 6 6 0.000003161 -0.000006532 -0.000007048 7 1 -0.000000334 -0.000000336 -0.000000831 8 6 -0.000001577 0.000000069 0.000003996 9 1 0.000000189 -0.000000077 0.000003143 10 1 -0.000004769 -0.000000928 -0.000000022 11 6 0.000005782 -0.000006002 0.000007246 12 1 0.000002196 0.000002433 0.000002168 13 1 0.000003552 -0.000000148 0.000000362 14 6 -0.000006788 0.000014145 -0.000007561 15 1 0.000003351 0.000001833 0.000001901 16 1 -0.000003040 0.000001059 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014145 RMS 0.000004032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010439 RMS 0.000002363 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08946 0.00135 0.00516 0.00651 0.00822 Eigenvalues --- 0.01245 0.01331 0.01525 0.01600 0.01857 Eigenvalues --- 0.02087 0.02320 0.02593 0.02767 0.03062 Eigenvalues --- 0.03419 0.03951 0.04291 0.04804 0.05400 Eigenvalues --- 0.05827 0.06210 0.06559 0.07976 0.09309 Eigenvalues --- 0.10748 0.10980 0.12104 0.21788 0.22704 Eigenvalues --- 0.24995 0.26107 0.26432 0.27079 0.27235 Eigenvalues --- 0.27335 0.27682 0.27936 0.40066 0.60982 Eigenvalues --- 0.62441 0.68804 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.56774 0.49831 -0.22577 -0.20046 0.18555 A9 D2 D42 R3 D47 1 0.16795 0.16389 -0.14976 0.14234 0.14149 RFO step: Lambda0=1.695162830D-10 Lambda=-1.56377154D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013692 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60737 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 3.99599 0.00000 0.00000 0.00028 0.00028 3.99627 R7 4.40853 0.00000 0.00000 -0.00018 -0.00018 4.40835 R8 4.30028 0.00000 0.00000 -0.00038 -0.00038 4.29990 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60735 0.00001 0.00000 0.00002 0.00002 2.60738 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99653 0.00000 0.00000 -0.00028 -0.00028 3.99625 R14 4.40832 0.00000 0.00000 0.00012 0.00012 4.40843 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 2.12517 0.00000 0.00000 0.00005 0.00005 2.12521 A6 1.74406 0.00000 0.00000 -0.00007 -0.00007 1.74399 A7 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A8 1.78119 0.00000 0.00000 0.00021 0.00021 1.78140 A9 1.41966 0.00000 0.00000 0.00025 0.00025 1.41991 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A12 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A13 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A15 1.74398 0.00000 0.00000 0.00007 0.00007 1.74405 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78148 -0.00001 0.00000 -0.00021 -0.00021 1.78127 A18 1.56403 0.00000 0.00000 -0.00005 -0.00005 1.56398 A19 1.57231 0.00000 0.00000 -0.00021 -0.00021 1.57210 A20 1.91778 0.00001 0.00000 0.00016 0.00016 1.91794 A21 2.04320 0.00000 0.00000 -0.00021 -0.00021 2.04300 A22 1.72091 0.00000 0.00000 0.00019 0.00019 1.72111 A23 1.99319 0.00000 0.00000 0.00005 0.00005 1.99324 A24 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A26 1.91802 -0.00001 0.00000 -0.00016 -0.00016 1.91786 A27 1.57199 0.00000 0.00000 0.00007 0.00007 1.57207 A28 1.56391 0.00000 0.00000 0.00016 0.00016 1.56407 A29 1.72135 0.00000 0.00000 -0.00019 -0.00019 1.72116 A30 2.04285 0.00000 0.00000 0.00008 0.00008 2.04292 A31 1.28217 0.00000 0.00000 0.00019 0.00019 1.28236 A32 2.10572 0.00000 0.00000 0.00003 0.00003 2.10575 A33 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A34 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99323 D1 0.01223 0.00000 0.00000 -0.00002 -0.00002 0.01220 D2 2.73946 0.00000 0.00000 0.00007 0.00007 2.73953 D3 -1.91852 0.00000 0.00000 -0.00023 -0.00023 -1.91876 D4 2.97161 0.00000 0.00000 -0.00001 -0.00001 2.97160 D5 -0.58435 0.00000 0.00000 0.00009 0.00009 -0.58426 D6 1.04086 0.00000 0.00000 -0.00022 -0.00022 1.04064 D7 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D8 2.96257 0.00000 0.00000 0.00011 0.00011 2.96268 D9 -2.96264 0.00000 0.00000 0.00011 0.00011 -2.96253 D10 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 D11 2.14239 0.00000 0.00000 -0.00025 -0.00025 2.14214 D12 -1.38478 0.00000 0.00000 -0.00016 -0.00016 -1.38494 D13 -3.05472 0.00000 0.00000 0.00014 0.00014 -3.05458 D14 1.23528 0.00000 0.00000 0.00008 0.00008 1.23536 D15 -0.90908 0.00000 0.00000 0.00013 0.00013 -0.90896 D16 1.04946 0.00000 0.00000 0.00010 0.00010 1.04956 D17 -0.94372 0.00000 0.00000 0.00004 0.00004 -0.94368 D18 -3.08809 0.00000 0.00000 0.00009 0.00009 -3.08800 D19 2.15279 0.00000 0.00000 0.00011 0.00011 2.15290 D20 0.58423 0.00000 0.00000 0.00005 0.00005 0.58428 D21 -2.97154 0.00000 0.00000 -0.00002 -0.00002 -2.97156 D22 -1.04050 0.00000 0.00000 -0.00022 -0.00022 -1.04072 D23 -2.73955 0.00000 0.00000 0.00004 0.00004 -2.73951 D24 -0.01213 0.00000 0.00000 -0.00003 -0.00003 -0.01216 D25 1.91891 0.00000 0.00000 -0.00023 -0.00023 1.91867 D26 0.90855 0.00000 0.00000 0.00013 0.00013 0.90867 D27 -1.23574 0.00000 0.00000 0.00010 0.00010 -1.23564 D28 3.05418 0.00000 0.00000 0.00013 0.00013 3.05431 D29 3.08760 0.00000 0.00000 0.00009 0.00009 3.08769 D30 0.94331 0.00000 0.00000 0.00007 0.00007 0.94338 D31 -1.04996 0.00000 0.00000 0.00010 0.00010 -1.04986 D32 0.00029 0.00000 0.00000 -0.00011 -0.00011 0.00018 D33 -0.45656 0.00000 0.00000 -0.00007 -0.00007 -0.45663 D34 1.78872 0.00000 0.00000 -0.00011 -0.00011 1.78860 D35 -1.78012 0.00000 0.00000 -0.00019 -0.00019 -1.78031 D36 0.45699 0.00000 0.00000 -0.00006 -0.00006 0.45693 D37 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D38 2.24542 0.00000 0.00000 -0.00007 -0.00007 2.24536 D39 -1.32341 0.00000 0.00000 -0.00014 -0.00014 -1.32355 D40 1.78068 0.00000 0.00000 -0.00007 -0.00007 1.78060 D41 1.32383 0.00000 0.00000 -0.00003 -0.00003 1.32380 D42 -2.71408 0.00000 0.00000 -0.00008 -0.00008 -2.71416 D43 0.00027 0.00000 0.00000 -0.00015 -0.00015 0.00012 D44 -1.78838 0.00000 0.00000 0.00004 0.00004 -1.78834 D45 -2.24522 0.00000 0.00000 0.00008 0.00008 -2.24514 D46 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D47 2.71440 0.00000 0.00000 -0.00003 -0.00003 2.71437 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-7.734097D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3329 -DE/DX = 0.0 ! ! R8 R(5,12) 2.2756 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9593 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.763 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3659 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0546 -DE/DX = 0.0 ! ! A9 A(3,5,12) 81.3405 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7666 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9577 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9224 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0712 -DE/DX = 0.0 ! ! A18 A(3,11,12) 89.6126 -DE/DX = 0.0 ! ! A19 A(3,11,13) 90.0868 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.8805 -DE/DX = 0.0 ! ! A21 A(5,11,13) 117.067 -DE/DX = 0.0 ! ! A22 A(5,11,14) 98.6011 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2012 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9028 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8947 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0687 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6056 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6263 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0466 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4627 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9027 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7007 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9593 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2607 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4806 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6368 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7429 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7467 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) 122.7496 -DE/DX = 0.0 ! ! D12 D(4,3,5,12) -79.3423 -DE/DX = 0.0 ! ! D13 D(1,3,11,12) -175.0225 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) 70.7764 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) -52.0867 -DE/DX = 0.0 ! ! D16 D(4,3,11,12) 60.1298 -DE/DX = 0.0 ! ! D17 D(4,3,11,13) -54.0714 -DE/DX = 0.0 ! ! D18 D(4,3,11,14) -176.9345 -DE/DX = 0.0 ! ! D19 D(3,5,11,12) 123.3457 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4738 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.257 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6164 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9645 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6952 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9453 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0558 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8026 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9916 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.9062 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0478 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.158 -DE/DX = 0.0 ! ! D32 D(3,11,14,8) 0.0164 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1589 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) 102.4859 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) -101.9934 -DE/DX = 0.0 ! ! D36 D(5,11,14,8) 26.1837 -DE/DX = 0.0 ! ! D37 D(5,11,14,9) 0.0085 -DE/DX = 0.0 ! ! D38 D(5,11,14,15) 128.6532 -DE/DX = 0.0 ! ! D39 D(5,11,14,16) -75.826 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0253 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.85 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5052 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0156 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4664 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6416 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281683 1.036484 -0.004477 2 1 0 0.234722 0.456404 -0.768813 3 6 0 -1.222731 0.433817 0.804834 4 1 0 -1.453213 -0.618284 0.702254 5 1 0 -1.483157 0.838745 1.777802 6 6 0 -0.128744 2.439266 -0.010730 7 1 0 0.499834 2.887670 -0.779630 8 6 0 -0.917028 3.237683 0.792297 9 1 0 -1.257797 2.907021 1.768492 10 1 0 -0.915485 4.313775 0.680148 11 6 0 -2.980091 1.345388 0.061733 12 1 0 -3.554523 0.851877 0.835643 13 1 0 -2.889546 0.776053 -0.855477 14 6 0 -2.830473 2.719001 0.055833 15 1 0 -2.620378 3.247683 -0.866099 16 1 0 -3.284258 3.331128 0.825126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483570 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811252 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391040 4.278094 3.830249 8 C 2.425653 3.391033 2.820510 3.894109 2.654548 9 H 2.755927 3.830282 2.654545 3.688201 2.080538 10 H 3.407500 4.278058 3.894101 4.961335 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369172 2.568008 2.275608 13 H 2.755535 3.141772 2.377400 2.536485 2.985971 14 C 3.054641 3.898051 2.892733 3.667720 2.883713 15 H 3.331860 3.994033 3.558550 4.332171 3.753194 16 H 3.868991 4.815381 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379751 2.144985 0.000000 9 H 2.158515 3.095573 1.085550 0.000000 10 H 2.147105 2.483517 1.081921 1.811250 0.000000 11 C 3.054833 3.898257 2.893222 2.884098 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355850 13 H 3.331951 3.994067 3.558877 3.753511 4.332497 14 C 2.716988 3.437643 2.114871 2.332780 2.569096 15 H 2.755619 3.142103 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083335 1.818744 0.000000 14 C 1.381750 2.149070 2.146863 0.000000 15 H 2.146856 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493960 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262238 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269662 -2.480414 0.400661 11 6 0 1.457431 0.688944 -0.254077 12 1 0 1.985803 1.244398 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692805 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249560 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991599 3.8661876 2.4556526 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268487 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153949 2 H 0.137506 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280327 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 3 C 0.015464 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469665535D+02 E-N=-2.461439105001D+02 KE=-2.102707468910D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C6H10|MW4015|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.2816825988,1.036483777,-0.0044 774215|H,0.2347218073,0.4564038554,-0.768813454|C,-1.2227313829,0.4338 165794,0.804833903|H,-1.4532133289,-0.6182839583,0.7022540322|H,-1.483 1569273,0.8387452166,1.7778024261|C,-0.1287439133,2.4392656778,-0.0107 296602|H,0.4998341293,2.8876699046,-0.7796301923|C,-0.9170283295,3.237 6830442,0.7922967238|H,-1.2577971925,2.9070210773,1.7684922293|H,-0.91 54851287,4.3137747983,0.6801482798|C,-2.9800914206,1.345387991,0.06173 25675|H,-3.5545226292,0.8518770547,0.835642843|H,-2.8895456904,0.77605 34483,-0.8554770953|C,-2.8304727991,2.7190007649,0.0558327189|H,-2.620 3777986,3.2476830753,-0.8660989284|H,-3.2842577568,3.3311278535,0.8251 26028||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.121e-009 |RMSF=4.032e-006|Dipole=-0.2071649,0.0227517,0.0608476|PG=C01 [X(C6H10 )]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:21:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 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: "H:\exercise\E1TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2816825988,1.036483777,-0.0044774215 H,0,0.2347218073,0.4564038554,-0.768813454 C,0,-1.2227313829,0.4338165794,0.804833903 H,0,-1.4532133289,-0.6182839583,0.7022540322 H,0,-1.4831569273,0.8387452166,1.7778024261 C,0,-0.1287439133,2.4392656778,-0.0107296602 H,0,0.4998341293,2.8876699046,-0.7796301923 C,0,-0.9170283295,3.2376830442,0.7922967238 H,0,-1.2577971925,2.9070210773,1.7684922293 H,0,-0.9154851287,4.3137747983,0.6801482798 C,0,-2.9800914206,1.345387991,0.0617325675 H,0,-3.5545226292,0.8518770547,0.835642843 H,0,-2.8895456904,0.7760534483,-0.8554770953 C,0,-2.8304727991,2.7190007649,0.0558327189 H,0,-2.6203777986,3.2476830753,-0.8660989284 H,0,-3.2842577568,3.3311278535,0.825126028 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.3329 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.2756 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1149 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3328 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1412 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.342 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9593 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.763 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9271 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3659 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.0546 calculate D2E/DX2 analytically ! ! A9 A(3,5,12) 81.3405 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3413 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1406 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7666 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9577 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9224 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3673 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0712 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 89.6126 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 90.0868 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.8805 calculate D2E/DX2 analytically ! ! A21 A(5,11,13) 117.067 calculate D2E/DX2 analytically ! ! A22 A(5,11,14) 98.6011 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2012 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9028 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6491 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8947 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0687 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.6056 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6263 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0466 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4627 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9027 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2057 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7007 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.9593 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9233 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 170.2607 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -33.4806 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 59.6368 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.7429 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.7467 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) 122.7496 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,12) -79.3423 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,12) -175.0225 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) 70.7764 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,14) -52.0867 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,12) 60.1298 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,13) -54.0714 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,14) -176.9345 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,12) 123.3457 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 33.4738 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -170.257 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) -59.6164 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9645 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6952 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9453 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0558 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8026 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9916 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 176.9062 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.0478 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -60.158 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,8) 0.0164 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -26.1589 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) 102.4859 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) -101.9934 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,8) 26.1837 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,9) 0.0085 calculate D2E/DX2 analytically ! ! D38 D(5,11,14,15) 128.6532 calculate D2E/DX2 analytically ! ! D39 D(5,11,14,16) -75.826 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.0253 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 75.85 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5052 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0156 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.4664 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -128.6416 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0031 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5239 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 -0.281683 1.036484 -0.004477 2 1 0 0.234722 0.456404 -0.768813 3 6 0 -1.222731 0.433817 0.804834 4 1 0 -1.453213 -0.618284 0.702254 5 1 0 -1.483157 0.838745 1.777802 6 6 0 -0.128744 2.439266 -0.010730 7 1 0 0.499834 2.887670 -0.779630 8 6 0 -0.917028 3.237683 0.792297 9 1 0 -1.257797 2.907021 1.768492 10 1 0 -0.915485 4.313775 0.680148 11 6 0 -2.980091 1.345388 0.061733 12 1 0 -3.554523 0.851877 0.835643 13 1 0 -2.889546 0.776053 -0.855477 14 6 0 -2.830473 2.719001 0.055833 15 1 0 -2.620378 3.247683 -0.866099 16 1 0 -3.284258 3.331128 0.825126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379770 2.145005 0.000000 4 H 2.147140 2.483570 1.081924 0.000000 5 H 2.158509 3.095569 1.085567 1.811252 0.000000 6 C 1.411108 2.153727 2.425650 3.407517 2.755893 7 H 2.153722 2.445702 3.391040 4.278094 3.830249 8 C 2.425653 3.391033 2.820510 3.894109 2.654548 9 H 2.755927 3.830282 2.654545 3.688201 2.080538 10 H 3.407500 4.278058 3.894101 4.961335 3.688215 11 C 2.716839 3.437313 2.114587 2.568586 2.332894 12 H 3.383986 4.133891 2.369172 2.568008 2.275608 13 H 2.755535 3.141772 2.377400 2.536485 2.985971 14 C 3.054641 3.898051 2.892733 3.667720 2.883713 15 H 3.331860 3.994033 3.558550 4.332171 3.753194 16 H 3.868991 4.815381 3.555941 4.354960 3.219243 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379751 2.144985 0.000000 9 H 2.158515 3.095573 1.085550 0.000000 10 H 2.147105 2.483517 1.081921 1.811250 0.000000 11 C 3.054833 3.898257 2.893222 2.884098 3.668291 12 H 3.869381 4.815742 3.556730 3.220058 4.355850 13 H 3.331951 3.994067 3.558877 3.753511 4.332497 14 C 2.716988 3.437643 2.114871 2.332780 2.569096 15 H 2.755619 3.142103 2.377346 2.985590 2.536551 16 H 3.383983 4.134156 2.369300 2.275159 2.568598 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083335 1.818744 0.000000 14 C 1.381750 2.149070 2.146863 0.000000 15 H 2.146856 3.083576 2.486266 1.083330 0.000000 16 H 2.149058 2.493960 3.083607 1.082789 1.818775 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 -1.259169 0.707334 -0.285046 2 1 0 -1.844544 1.225554 -1.044099 3 6 0 -0.377527 1.410663 0.509813 4 1 0 -0.262238 2.480916 0.401062 5 1 0 -0.062660 1.040134 1.480392 6 6 0 -1.261278 -0.703772 -0.285126 7 1 0 -1.848241 -1.220145 -1.044216 8 6 0 -0.381753 -1.409845 0.509614 9 1 0 -0.065637 -1.040402 1.480182 10 1 0 -0.269662 -2.480414 0.400661 11 6 0 1.457431 0.688944 -0.254077 12 1 0 1.985803 1.244398 0.510616 13 1 0 1.294598 1.241337 -1.171661 14 6 0 1.455508 -0.692805 -0.253934 15 1 0 1.291188 -1.244927 -1.171411 16 1 0 1.982119 -1.249560 0.511009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991599 3.8661876 2.4556526 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469665535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\exercise\E1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860186483 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0054 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.21D-08 Max=3.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.68D-09 Max=1.07D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153949 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865344 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862501 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268487 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865337 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.153949 2 H 0.137506 3 C -0.268391 4 H 0.134656 5 H 0.149200 6 C -0.153860 7 H 0.137499 8 C -0.268487 9 H 0.149210 10 H 0.134663 11 C -0.280328 12 H 0.137452 13 H 0.143851 14 C -0.280326 15 H 0.143857 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 3 C 0.015464 6 C -0.016361 8 C 0.015387 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.194512 2 H 0.154286 3 C -0.219626 4 H 0.154922 5 H 0.122217 6 C -0.194229 7 H 0.154261 8 C -0.219847 9 H 0.122240 10 H 0.154928 11 C -0.303770 12 H 0.150709 13 H 0.135702 14 C -0.303739 15 H 0.135702 16 H 0.150681 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040226 3 C 0.057513 6 C -0.039969 8 C 0.057320 11 C -0.017358 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469665535D+02 E-N=-2.461439104964D+02 KE=-2.102707469068D+01 Exact polarizability: 62.761 0.009 67.155 6.714 -0.011 33.559 Approx polarizability: 52.478 0.012 60.149 7.643 -0.013 24.972 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 --- -948.7186 -2.3818 -1.1697 -0.1790 -0.0063 2.3955 Low frequencies --- 3.7727 145.0439 200.5292 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132966 4.9022743 3.6312550 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 -- -948.7186 145.0438 200.5292 Red. masses -- 6.8315 2.0453 4.7275 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7311 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 2 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 3 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.11 4 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 5 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 6 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3064 355.0656 406.8594 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4118 0.6348 1.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 2 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 4 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 5 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4317 592.4179 661.9973 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5574 3.2335 5.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 2 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 3 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 5 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9470 796.7879 863.1608 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 -0.28 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 3 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 4 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 5 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9657 924.2085 927.0246 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9079 26.7707 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 2 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 5 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6989 973.5334 1035.6162 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4569 2.0770 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 2 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 3 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 4 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 5 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8474 1092.2857 1092.6751 Red. masses -- 1.4826 1.2145 1.3301 Frc consts -- 0.9591 0.8537 0.9357 IR Inten -- 10.1480 110.2901 3.1586 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 2 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 3 6 0.01 0.10 -0.04 -0.05 0.01 0.04 0.07 -0.04 -0.04 4 1 0.39 0.05 0.28 0.22 -0.04 -0.14 -0.35 0.03 0.11 5 1 -0.15 -0.31 -0.10 0.30 -0.04 -0.10 -0.36 0.14 0.16 6 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.05 -0.03 0.03 9 1 0.15 -0.31 0.10 0.36 0.06 -0.13 0.29 0.13 -0.14 10 1 -0.39 0.05 -0.28 0.28 0.04 -0.16 0.29 0.03 -0.08 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.28 -0.07 -0.14 -0.30 0.10 0.15 13 1 -0.20 0.04 0.05 0.33 -0.08 -0.10 -0.38 0.02 0.08 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 0.20 0.04 -0.05 0.40 0.08 -0.11 0.30 0.00 -0.06 16 1 0.13 0.01 -0.08 0.33 0.08 -0.17 0.23 0.08 -0.11 22 23 24 A A A Frequencies -- 1132.4186 1176.4493 1247.8538 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3242 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 2 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 4 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 5 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0836 1306.1366 1324.1637 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3237 23.8861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.19 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 5 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2364 1388.7169 1444.0002 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7924 IR Inten -- 9.6723 15.5377 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 4 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 5 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9288 1609.7535 2704.6712 Red. masses -- 8.9514 7.0487 1.0872 Frc consts -- 13.6017 10.7616 4.6858 IR Inten -- 1.6007 0.1671 0.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 3 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 4 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 5 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7076 2711.7444 2735.7973 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4433 10.0146 86.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 5 1 0.18 -0.16 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0776 2758.4366 2762.5905 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8902 90.7905 28.1976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 4 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 5 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7503 2771.6697 2774.1376 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0609 24.7746 140.8708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 4 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 5 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24679 466.80125 734.93343 X 0.99964 0.00062 0.02685 Y -0.00062 1.00000 -0.00005 Z -0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86619 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.2 (Joules/Mol) 81.09350 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.38 (Kelvin) 672.53 852.36 952.47 1025.77 1146.40 1241.89 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.62 1571.55 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129090D-45 -45.889106 -105.663572 Total V=0 0.357083D+14 13.552769 31.206403 Vib (Bot) 0.328880D-58 -58.482963 -134.661998 Vib (Bot) 1 0.139995D+01 0.146113 0.336438 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005873 Vib (Bot) 3 0.708884D+00 -0.149425 -0.344064 Vib (Bot) 4 0.517905D+00 -0.285750 -0.657964 Vib (Bot) 5 0.435868D+00 -0.360645 -0.830416 Vib (Bot) 6 0.361633D+00 -0.441732 -1.017125 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370362 Vib (V=0) 0.909729D+01 0.958912 2.207977 Vib (V=0) 1 0.198656D+01 0.298102 0.686406 Vib (V=0) 2 0.161280D+01 0.207580 0.477972 Vib (V=0) 3 0.136748D+01 0.135920 0.312967 Vib (V=0) 4 0.121988D+01 0.086317 0.198751 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003143 0.000001705 -0.000002287 2 1 0.000000465 -0.000000047 0.000000273 3 6 -0.000006487 -0.000005733 0.000001139 4 1 0.000004421 -0.000001394 0.000000947 5 1 -0.000003267 -0.000000040 -0.000003900 6 6 0.000003162 -0.000006539 -0.000007050 7 1 -0.000000334 -0.000000336 -0.000000831 8 6 -0.000001584 0.000000070 0.000003997 9 1 0.000000191 -0.000000076 0.000003144 10 1 -0.000004769 -0.000000929 -0.000000022 11 6 0.000005786 -0.000006010 0.000007248 12 1 0.000002195 0.000002434 0.000002167 13 1 0.000003551 -0.000000148 0.000000362 14 6 -0.000006782 0.000014150 -0.000007559 15 1 0.000003351 0.000001833 0.000001901 16 1 -0.000003041 0.000001059 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014150 RMS 0.000004033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010444 RMS 0.000002364 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09129 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39935 0.54364 Eigenvalues --- 0.55807 0.63932 Eigenvectors required to have negative eigenvalues: R13 R6 D20 D23 D5 1 0.56910 0.51742 -0.21226 -0.19266 0.17150 A9 R3 R17 D2 R10 1 0.16754 0.15591 -0.15366 0.15362 -0.13785 Angle between quadratic step and forces= 68.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015419 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R3 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R4 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R5 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R6 3.99599 0.00000 0.00000 0.00027 0.00027 3.99626 R7 4.40853 0.00000 0.00000 -0.00015 -0.00015 4.40839 R8 4.30028 0.00000 0.00000 -0.00041 -0.00041 4.29987 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60735 0.00001 0.00000 0.00003 0.00003 2.60738 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99653 0.00000 0.00000 -0.00027 -0.00027 3.99626 R14 4.40832 0.00000 0.00000 0.00007 0.00007 4.40839 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A5 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A6 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78119 0.00000 0.00000 0.00015 0.00015 1.78134 A9 1.41966 0.00000 0.00000 0.00028 0.00028 1.41994 A10 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A14 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A15 1.74398 0.00000 0.00000 0.00003 0.00003 1.74401 A16 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A17 1.78148 -0.00001 0.00000 -0.00014 -0.00014 1.78134 A18 1.56403 0.00000 0.00000 -0.00003 -0.00003 1.56401 A19 1.57231 0.00000 0.00000 -0.00023 -0.00023 1.57209 A20 1.91778 0.00001 0.00000 0.00012 0.00012 1.91790 A21 2.04320 0.00000 0.00000 -0.00024 -0.00024 2.04296 A22 1.72091 0.00000 0.00000 0.00022 0.00022 1.72113 A23 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A24 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91802 -0.00001 0.00000 -0.00013 -0.00013 1.91790 A27 1.57199 0.00000 0.00000 0.00009 0.00009 1.57209 A28 1.56391 0.00000 0.00000 0.00009 0.00009 1.56401 A29 1.72135 0.00000 0.00000 -0.00022 -0.00022 1.72113 A30 2.04285 0.00000 0.00000 0.00012 0.00012 2.04296 A31 1.28217 0.00000 0.00000 0.00019 0.00019 1.28235 A32 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A33 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A34 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 0.01223 0.00000 0.00000 -0.00004 -0.00004 0.01219 D2 2.73946 0.00000 0.00000 0.00007 0.00007 2.73953 D3 -1.91852 0.00000 0.00000 -0.00019 -0.00019 -1.91871 D4 2.97161 0.00000 0.00000 -0.00002 -0.00002 2.97159 D5 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D6 1.04086 0.00000 0.00000 -0.00017 -0.00017 1.04069 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.96257 0.00000 0.00000 0.00004 0.00004 2.96261 D9 -2.96264 0.00000 0.00000 0.00002 0.00002 -2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 2.14239 0.00000 0.00000 -0.00025 -0.00025 2.14214 D12 -1.38478 0.00000 0.00000 -0.00015 -0.00015 -1.38493 D13 -3.05472 0.00000 0.00000 0.00027 0.00027 -3.05445 D14 1.23528 0.00000 0.00000 0.00021 0.00021 1.23549 D15 -0.90908 0.00000 0.00000 0.00026 0.00026 -0.90882 D16 1.04946 0.00000 0.00000 0.00025 0.00025 1.04971 D17 -0.94372 0.00000 0.00000 0.00019 0.00019 -0.94354 D18 -3.08809 0.00000 0.00000 0.00024 0.00024 -3.08785 D19 2.15279 0.00000 0.00000 0.00025 0.00025 2.15304 D20 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D21 -2.97154 0.00000 0.00000 -0.00005 -0.00005 -2.97159 D22 -1.04050 0.00000 0.00000 -0.00019 -0.00019 -1.04069 D23 -2.73955 0.00000 0.00000 0.00002 0.00002 -2.73953 D24 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D25 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91871 D26 0.90855 0.00000 0.00000 0.00028 0.00028 0.90882 D27 -1.23574 0.00000 0.00000 0.00025 0.00025 -1.23549 D28 3.05418 0.00000 0.00000 0.00027 0.00027 3.05445 D29 3.08760 0.00000 0.00000 0.00026 0.00026 3.08785 D30 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D31 -1.04996 0.00000 0.00000 0.00025 0.00025 -1.04971 D32 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D33 -0.45656 0.00000 0.00000 -0.00022 -0.00022 -0.45678 D34 1.78872 0.00000 0.00000 -0.00025 -0.00025 1.78847 D35 -1.78012 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D36 0.45699 0.00000 0.00000 -0.00021 -0.00021 0.45678 D37 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D38 2.24542 0.00000 0.00000 -0.00018 -0.00018 2.24525 D39 -1.32341 0.00000 0.00000 -0.00024 -0.00024 -1.32365 D40 1.78068 0.00000 0.00000 -0.00025 -0.00025 1.78043 D41 1.32383 0.00000 0.00000 -0.00018 -0.00018 1.32365 D42 -2.71408 0.00000 0.00000 -0.00021 -0.00021 -2.71429 D43 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D44 -1.78838 0.00000 0.00000 -0.00009 -0.00009 -1.78847 D45 -2.24522 0.00000 0.00000 -0.00003 -0.00003 -2.24525 D46 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D47 2.71440 0.00000 0.00000 -0.00011 -0.00011 2.71429 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.802047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3329 -DE/DX = 0.0 ! ! R8 R(5,12) 2.2756 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3328 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1412 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.342 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9593 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.763 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3659 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.0546 -DE/DX = 0.0 ! ! A9 A(3,5,12) 81.3405 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3413 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7666 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9577 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9224 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3673 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0712 -DE/DX = 0.0 ! ! A18 A(3,11,12) 89.6126 -DE/DX = 0.0 ! ! A19 A(3,11,13) 90.0868 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.8805 -DE/DX = 0.0 ! ! A21 A(5,11,13) 117.067 -DE/DX = 0.0 ! ! A22 A(5,11,14) 98.6011 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2012 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9028 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6491 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8947 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0687 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6056 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6263 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0466 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4627 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6489 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9027 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.7007 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.9593 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9233 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 170.2607 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -33.4806 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 59.6368 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.7429 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.7467 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) 122.7496 -DE/DX = 0.0 ! ! D12 D(4,3,5,12) -79.3423 -DE/DX = 0.0 ! ! D13 D(1,3,11,12) -175.0225 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) 70.7764 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) -52.0867 -DE/DX = 0.0 ! ! D16 D(4,3,11,12) 60.1298 -DE/DX = 0.0 ! ! D17 D(4,3,11,13) -54.0714 -DE/DX = 0.0 ! ! D18 D(4,3,11,14) -176.9345 -DE/DX = 0.0 ! ! D19 D(3,5,11,12) 123.3457 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 33.4738 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -170.257 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) -59.6164 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9645 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6952 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9453 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0558 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8026 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9916 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.9062 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0478 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.158 -DE/DX = 0.0 ! ! D32 D(3,11,14,8) 0.0164 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1589 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) 102.4859 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) -101.9934 -DE/DX = 0.0 ! ! D36 D(5,11,14,8) 26.1837 -DE/DX = 0.0 ! ! D37 D(5,11,14,9) 0.0085 -DE/DX = 0.0 ! ! D38 D(5,11,14,15) 128.6532 -DE/DX = 0.0 ! ! D39 D(5,11,14,16) -75.826 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0253 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.85 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5052 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0156 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4664 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6416 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0031 -DE/DX = 0.0 ! ! 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0.00000033,0.00000034,0.00000083,0.00000158,-0.00000007,-0.00000400,-0 .00000019,0.00000008,-0.00000314,0.00000477,0.00000093,0.00000002,-0.0 0000579,0.00000601,-0.00000725,-0.00000219,-0.00000243,-0.00000217,-0. 00000355,0.00000015,-0.00000036,0.00000678,-0.00001415,0.00000756,-0.0 0000335,-0.00000183,-0.00000190,0.00000304,-0.00000106,-0.00000047|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT 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 Tue Nov 14 14:21:32 2017.