Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7336. 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 17-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq.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 0.48045 1.38461 0.50656 H 0.44438 2.45887 0.38793 H 0.15427 1.0472 1.48483 C 1.31296 0.61074 -0.28669 H 1.94205 1.08638 -1.03874 C 1.20771 -0.78842 -0.2835 H 1.75895 -1.35699 -1.03171 C 0.26383 -1.42444 0.51048 H 0.00092 -1.03991 1.49126 H 0.07761 -2.48484 0.40159 C -1.49432 -0.59713 -0.25144 H -2.07946 -1.10682 0.50438 H -1.38647 -1.15198 -1.17609 C -1.4034 0.78925 -0.25423 H -1.21373 1.32399 -1.17649 H -1.90195 1.37643 0.506 Add virtual bond connecting atoms C11 and C8 Dist= 3.94D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3861 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1171 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4031 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0895 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3877 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.0871 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3894 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.4417 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.7897 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.1375 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.5289 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 88.2264 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.8916 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.8664 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6897 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.6932 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.7432 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.6202 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.8595 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2774 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.57 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 100.5109 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3451 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 89.1637 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.9311 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.7914 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.4156 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9467 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.0905 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.4146 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.1756 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.7623 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.6496 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.2808 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.3946 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6525 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.271 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1335 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -169.8121 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -155.2141 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 34.8403 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 110.765 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.1806 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 176.3686 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 53.5675 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -60.709 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -70.0253 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 167.1737 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 52.8972 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 51.6883 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -71.1127 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 174.6108 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 170.148 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.2587 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0865 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8028 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -35.6873 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.5034 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.7835 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 154.5358 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7265 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9935 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -175.229 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.6488 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.2981 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.5344 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.6566 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.3964 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.1674 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.9548 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9018 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.3142 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 103.2999 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.3346 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 103.6163 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -153.3979 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.9675 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -103.656 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.6703 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 153.6952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480448 1.384614 0.506559 2 1 0 0.444380 2.458865 0.387925 3 1 0 0.154271 1.047196 1.484828 4 6 0 1.312964 0.610735 -0.286691 5 1 0 1.942054 1.086385 -1.038735 6 6 0 1.207711 -0.788420 -0.283495 7 1 0 1.758947 -1.356989 -1.031708 8 6 0 0.263828 -1.424438 0.510475 9 1 0 0.000923 -1.039905 1.491257 10 1 0 0.077607 -2.484843 0.401589 11 6 0 -1.494316 -0.597133 -0.251441 12 1 0 -2.079461 -1.106819 0.504383 13 1 0 -1.386472 -1.151975 -1.176092 14 6 0 -1.403397 0.789253 -0.254232 15 1 0 -1.213732 1.323987 -1.176494 16 1 0 -1.901946 1.376432 0.506000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081383 0.000000 3 H 1.085013 1.811124 0.000000 4 C 1.386080 2.150611 2.161330 0.000000 5 H 2.147828 2.482355 3.092907 1.089756 0.000000 6 C 2.423876 3.402696 2.757932 1.403112 2.150475 7 H 3.393702 4.278339 3.832498 2.150788 2.450236 8 C 2.817395 3.889429 2.659011 2.424477 3.394220 9 H 2.660426 3.695320 2.092737 2.758109 3.832748 10 H 3.891786 4.957314 3.695211 3.403298 4.278360 11 C 2.898548 3.675113 2.904529 3.056306 3.906751 12 H 3.572167 4.370062 3.254322 3.883856 4.833626 13 H 3.570853 4.340085 3.780309 3.344419 4.013503 14 C 2.117104 2.571818 2.348871 2.722414 3.449025 15 H 2.388847 2.546506 3.005109 2.772124 3.167715 16 H 2.382408 2.586667 2.300984 3.398573 4.152911 6 7 8 9 10 6 C 0.000000 7 H 1.089474 0.000000 8 C 1.387740 2.149013 0.000000 9 H 2.160862 3.091366 1.085780 0.000000 10 H 2.150425 2.480584 1.082124 1.811381 0.000000 11 C 2.708979 3.430731 2.087108 2.338543 2.541818 12 H 3.395236 4.141924 2.364725 2.303561 2.561730 13 H 2.767433 3.155398 2.375339 3.008683 2.531628 14 C 3.050868 3.900159 2.874864 2.892173 3.652832 15 H 3.335131 4.005673 3.547237 3.765670 4.320311 16 H 3.870382 4.820609 3.540547 3.229602 4.340389 11 12 13 14 15 11 C 0.000000 12 H 1.083256 0.000000 13 H 1.083725 1.818315 0.000000 14 C 1.389367 2.151197 2.149065 0.000000 15 H 2.150617 3.079554 2.481980 1.082811 0.000000 16 H 2.152867 2.489588 3.080258 1.082258 1.818564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480448 -1.384614 0.506559 2 1 0 -0.444380 -2.458865 0.387925 3 1 0 -0.154271 -1.047196 1.484828 4 6 0 -1.312964 -0.610735 -0.286691 5 1 0 -1.942054 -1.086385 -1.038735 6 6 0 -1.207711 0.788420 -0.283495 7 1 0 -1.758947 1.356989 -1.031708 8 6 0 -0.263828 1.424438 0.510475 9 1 0 -0.000923 1.039905 1.491257 10 1 0 -0.077607 2.484843 0.401589 11 6 0 1.494316 0.597133 -0.251441 12 1 0 2.079461 1.106819 0.504383 13 1 0 1.386472 1.151975 -1.176092 14 6 0 1.403397 -0.789253 -0.254232 15 1 0 1.213732 -1.323987 -1.176494 16 1 0 1.901946 -1.376432 0.506000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4059002 3.8671941 2.4574894 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 144.0100545216 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=895124. 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) = 0.112696734909 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 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=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.03D-04 Max=6.02D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.37D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.06D-05 Max=1.54D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.49D-07 Max=5.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.53D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.36D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.55D-08 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 -- -1.05617 -0.95161 -0.92395 -0.80631 -0.75156 Alpha occ. eigenvalues -- -0.65589 -0.61855 -0.58779 -0.52904 -0.51162 Alpha occ. eigenvalues -- -0.50042 -0.46369 -0.46092 -0.44027 -0.42952 Alpha occ. eigenvalues -- -0.32773 -0.32334 Alpha virt. eigenvalues -- 0.01760 0.02980 0.09903 0.18665 0.19273 Alpha virt. eigenvalues -- 0.20775 0.21019 0.21629 0.21764 0.22563 Alpha virt. eigenvalues -- 0.22933 0.23460 0.23890 0.23983 0.24395 Alpha virt. eigenvalues -- 0.24418 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269319 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865829 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152803 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158548 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862242 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.263552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851929 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866377 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.276827 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863025 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 0.856910 0.000000 0.000000 0.000000 14 C 0.000000 4.278570 0.000000 0.000000 15 H 0.000000 0.000000 0.856763 0.000000 16 H 0.000000 0.000000 0.000000 0.863156 Mulliken charges: 1 1 C -0.269319 2 H 0.134171 3 H 0.148462 4 C -0.152803 5 H 0.137388 6 C -0.158548 7 H 0.137758 8 C -0.263552 9 H 0.148071 10 H 0.133623 11 C -0.276827 12 H 0.136975 13 H 0.143090 14 C -0.278570 15 H 0.143237 16 H 0.136844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013314 4 C -0.015414 6 C -0.020790 8 C 0.018142 11 C 0.003238 14 C 0.001510 APT charges: 1 1 C -0.269319 2 H 0.134171 3 H 0.148462 4 C -0.152803 5 H 0.137388 6 C -0.158548 7 H 0.137758 8 C -0.263552 9 H 0.148071 10 H 0.133623 11 C -0.276827 12 H 0.136975 13 H 0.143090 14 C -0.278570 15 H 0.143237 16 H 0.136844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013314 4 C -0.015414 6 C -0.020790 8 C 0.018142 11 C 0.003238 14 C 0.001510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5674 Y= -0.0210 Z= 0.1440 Tot= 0.5857 N-N= 1.440100545216D+02 E-N=-2.460953609311D+02 KE=-2.102261940870D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.917 0.285 60.401 6.065 -0.545 24.808 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 -0.007137208 -0.002240945 -0.002866754 2 1 -0.000000006 -0.000000257 -0.000008816 3 1 0.000019163 -0.000009733 0.000003703 4 6 0.000011677 0.000012205 -0.000001330 5 1 -0.000003180 -0.000002317 -0.000000104 6 6 0.000009595 -0.000004732 -0.000007986 7 1 0.000000332 0.000004759 0.000000376 8 6 -0.006192276 0.002888388 -0.002694311 9 1 -0.000007098 0.000003540 0.000009973 10 1 0.000007987 -0.000000867 0.000015301 11 6 0.006178400 -0.002878314 0.002702272 12 1 0.000006273 -0.000008876 -0.000003159 13 1 -0.000009598 0.000000257 -0.000012759 14 6 0.007110552 0.002198515 0.002875604 15 1 0.000012884 0.000023705 0.000005256 16 1 -0.000007497 0.000014672 -0.000017265 ------------------------------------------------------------------- Cartesian Forces: Max 0.007137208 RMS 0.002215248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007839963 RMS 0.001141443 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12038 0.00163 0.00589 0.00976 0.01048 Eigenvalues --- 0.01705 0.01893 0.02324 0.02769 0.02880 Eigenvalues --- 0.03009 0.03116 0.03302 0.04131 0.04185 Eigenvalues --- 0.04302 0.04778 0.04850 0.05155 0.06114 Eigenvalues --- 0.06209 0.06395 0.07201 0.09230 0.10749 Eigenvalues --- 0.11013 0.12840 0.13309 0.25785 0.25886 Eigenvalues --- 0.25925 0.26050 0.26618 0.27227 0.27259 Eigenvalues --- 0.27545 0.27903 0.28110 0.40296 0.54455 Eigenvalues --- 0.54997 0.63805 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 R8 1 0.59697 0.59029 -0.17563 0.16216 -0.15152 D39 R3 D43 D20 D4 1 -0.14933 -0.14880 0.14841 0.13224 -0.13058 RFO step: Lambda0=6.834668293D-04 Lambda=-3.91834150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054901 RMS(Int)= 0.00017030 Iteration 2 RMS(Cart)= 0.00014452 RMS(Int)= 0.00011308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04352 0.00000 0.00000 0.00122 0.00122 2.04474 R2 2.05038 0.00000 0.00000 0.00126 0.00126 2.05163 R3 2.61931 -0.00015 0.00000 -0.01139 -0.01134 2.60797 R4 4.00075 -0.00784 0.00000 -0.01387 -0.01388 3.98687 R5 2.05934 0.00000 0.00000 -0.00023 -0.00023 2.05911 R6 2.65150 -0.00031 0.00000 0.01443 0.01448 2.66597 R7 2.05881 0.00000 0.00000 0.00043 0.00043 2.05924 R8 2.62245 -0.00016 0.00000 -0.01538 -0.01538 2.60707 R9 2.05183 0.00001 0.00000 -0.00057 -0.00057 2.05126 R10 2.04492 0.00000 0.00000 -0.00055 -0.00055 2.04436 R11 3.94406 -0.00727 0.00000 0.05492 0.05490 3.99896 R12 2.04706 0.00000 0.00000 -0.00109 -0.00109 2.04597 R13 2.04794 0.00001 0.00000 -0.00096 -0.00096 2.04698 R14 2.62552 0.00031 0.00000 -0.01422 -0.01426 2.61126 R15 2.04622 0.00001 0.00000 0.00121 0.00121 2.04742 R16 2.04517 0.00000 0.00000 0.00127 0.00127 2.04644 A1 1.97993 0.00001 0.00000 -0.00162 -0.00166 1.97828 A2 2.10818 -0.00008 0.00000 0.00232 0.00231 2.11049 A3 1.78264 0.00015 0.00000 -0.00155 -0.00158 1.78106 A4 2.12108 0.00009 0.00000 0.00361 0.00358 2.12466 A5 1.53984 -0.00006 0.00000 -0.01191 -0.01190 1.52794 A6 1.74344 -0.00010 0.00000 0.00214 0.00218 1.74561 A7 2.09206 0.00012 0.00000 0.00471 0.00469 2.09675 A8 2.10643 -0.00025 0.00000 0.00000 0.00002 2.10645 A9 2.07159 0.00010 0.00000 -0.00578 -0.00579 2.06579 A10 2.07246 0.00010 0.00000 -0.00686 -0.00685 2.06561 A11 2.10522 -0.00028 0.00000 0.00137 0.00135 2.10657 A12 2.09194 0.00015 0.00000 0.00492 0.00492 2.09686 A13 2.11669 0.00011 0.00000 0.00909 0.00855 2.12524 A14 2.10434 -0.00007 0.00000 0.00728 0.00714 2.11148 A15 1.75425 -0.00020 0.00000 -0.01120 -0.01115 1.74310 A16 1.97825 -0.00001 0.00000 0.00085 0.00059 1.97884 A17 1.55620 -0.00009 0.00000 -0.03104 -0.03094 1.52526 A18 1.77903 0.00025 0.00000 0.00176 0.00180 1.78083 A19 1.58461 -0.00015 0.00000 -0.02122 -0.02112 1.56349 A20 1.59550 -0.00016 0.00000 -0.02361 -0.02349 1.57202 A21 1.91893 0.00037 0.00000 -0.00156 -0.00157 1.91736 A22 1.99125 0.00002 0.00000 0.00254 0.00194 1.99319 A23 2.10163 -0.00012 0.00000 0.00906 0.00881 2.11044 A24 2.09746 0.00006 0.00000 0.00879 0.00847 2.10593 A25 1.91571 0.00047 0.00000 0.00282 0.00276 1.91848 A26 1.58213 -0.00021 0.00000 -0.00816 -0.00814 1.57400 A27 1.57570 -0.00019 0.00000 -0.01006 -0.01002 1.56568 A28 2.10128 0.00007 0.00000 0.00393 0.00390 2.10518 A29 2.10578 -0.00012 0.00000 0.00365 0.00365 2.10943 A30 1.99441 0.00001 0.00000 -0.00151 -0.00160 1.99281 D1 0.00233 0.00001 0.00000 -0.01678 -0.01679 -0.01446 D2 -2.96378 0.00016 0.00000 -0.00912 -0.00913 -2.97291 D3 -2.70900 -0.00003 0.00000 -0.02832 -0.02833 -2.73732 D4 0.60808 0.00012 0.00000 -0.02066 -0.02067 0.58741 D5 1.93321 0.00009 0.00000 -0.01624 -0.01625 1.91696 D6 -1.03290 0.00024 0.00000 -0.00858 -0.00860 -1.04149 D7 3.07821 0.00011 0.00000 0.00965 0.00962 3.08784 D8 0.93493 0.00001 0.00000 0.00822 0.00823 0.94316 D9 -1.05957 0.00001 0.00000 0.00997 0.00994 -1.04963 D10 -1.22217 0.00011 0.00000 0.00527 0.00526 -1.21692 D11 2.91773 0.00001 0.00000 0.00384 0.00387 2.92160 D12 0.92323 0.00001 0.00000 0.00558 0.00557 0.92880 D13 0.90213 0.00019 0.00000 0.00688 0.00685 0.90899 D14 -1.24115 0.00009 0.00000 0.00545 0.00547 -1.23569 D15 3.04753 0.00008 0.00000 0.00719 0.00717 3.05470 D16 2.96964 -0.00017 0.00000 -0.00863 -0.00859 2.96106 D17 0.00452 -0.00003 0.00000 -0.00537 -0.00536 -0.00085 D18 0.00151 -0.00002 0.00000 -0.00209 -0.00209 -0.00058 D19 -2.96362 0.00012 0.00000 0.00117 0.00114 -2.96248 D20 -0.62286 -0.00012 0.00000 0.03816 0.03827 -0.58459 D21 2.97585 -0.00019 0.00000 -0.00638 -0.00642 2.96943 D22 1.04342 -0.00032 0.00000 -0.00376 -0.00377 1.03965 D23 2.69716 0.00003 0.00000 0.04264 0.04274 2.73990 D24 0.01268 -0.00004 0.00000 -0.00190 -0.00195 0.01073 D25 -1.91975 -0.00017 0.00000 0.00072 0.00070 -1.91905 D26 -3.05832 -0.00008 0.00000 0.00370 0.00369 -3.05463 D27 1.23305 -0.00009 0.00000 0.00248 0.00231 1.23536 D28 -0.91277 -0.00018 0.00000 0.00384 0.00377 -0.90901 D29 -0.93435 -0.00001 0.00000 0.00541 0.00560 -0.92876 D30 -2.92616 -0.00002 0.00000 0.00419 0.00421 -2.92195 D31 1.21120 -0.00011 0.00000 0.00555 0.00567 1.21687 D32 1.05012 -0.00002 0.00000 -0.00056 -0.00045 1.04967 D33 -0.94169 -0.00003 0.00000 -0.00178 -0.00184 -0.94352 D34 -3.08752 -0.00012 0.00000 -0.00041 -0.00037 -3.08789 D35 0.00548 0.00000 0.00000 -0.00541 -0.00540 0.00008 D36 1.80292 0.00009 0.00000 -0.01182 -0.01183 1.79109 D37 -1.78608 -0.00002 0.00000 0.00354 0.00356 -1.78252 D38 1.80845 0.00001 0.00000 -0.02875 -0.02880 1.77965 D39 -2.67730 0.00010 0.00000 -0.03515 -0.03523 -2.71253 D40 0.01689 -0.00002 0.00000 -0.01979 -0.01984 -0.00295 D41 -1.80914 -0.00009 0.00000 0.02103 0.02111 -1.78803 D42 -0.01170 0.00000 0.00000 0.01462 0.01468 0.00298 D43 2.68249 -0.00011 0.00000 0.02999 0.03007 2.71256 Item Value Threshold Converged? Maximum Force 0.007840 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.035062 0.001800 NO RMS Displacement 0.010580 0.001200 NO Predicted change in Energy= 1.455127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475546 1.379576 0.505513 2 1 0 0.438566 2.455169 0.393608 3 1 0 0.135717 1.036224 1.477788 4 6 0 1.306353 0.612406 -0.285577 5 1 0 1.927956 1.085100 -1.045495 6 6 0 1.207280 -0.794876 -0.281065 7 1 0 1.755850 -1.354668 -1.038136 8 6 0 0.278580 -1.432982 0.514949 9 1 0 -0.010823 -1.038550 1.483936 10 1 0 0.088220 -2.492602 0.408527 11 6 0 -1.501582 -0.585509 -0.253777 12 1 0 -2.067977 -1.100539 0.511817 13 1 0 -1.376714 -1.150535 -1.169482 14 6 0 -1.402005 0.792714 -0.257039 15 1 0 -1.200188 1.329213 -1.176442 16 1 0 -1.890970 1.386803 0.505004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082031 0.000000 3 H 1.085677 1.811235 0.000000 4 C 1.380077 2.147119 2.158580 0.000000 5 H 2.145189 2.483222 3.095395 1.089636 0.000000 6 C 2.425362 3.407183 2.755855 1.410772 2.153610 7 H 3.390888 4.277849 3.830283 2.153549 2.445842 8 C 2.819462 3.893333 2.654137 2.425030 3.390599 9 H 2.653527 3.687390 2.079951 2.755319 3.829723 10 H 3.892711 4.960182 3.687572 3.406861 4.277705 11 C 2.889138 3.664561 2.882548 3.052951 3.896086 12 H 3.552538 4.351988 3.217938 3.867315 4.813494 13 H 3.554988 4.328925 3.751986 3.329879 3.991777 14 C 2.109761 2.564138 2.330990 2.714503 3.434501 15 H 2.374783 2.533446 2.985871 2.755031 3.140386 16 H 2.366528 2.565259 2.275231 3.383428 4.132708 6 7 8 9 10 6 C 0.000000 7 H 1.089703 0.000000 8 C 1.379601 2.144885 0.000000 9 H 2.158328 3.095466 1.085480 0.000000 10 H 2.147116 2.483690 1.081831 1.811238 0.000000 11 C 2.717078 3.437686 2.116158 2.333936 2.569654 12 H 3.383696 4.133834 2.369991 2.276124 2.568598 13 H 2.755504 3.141954 2.378462 2.986441 2.537181 14 C 3.054405 3.897872 2.893796 2.884426 3.668386 15 H 3.333070 3.995060 3.560517 3.754798 4.333405 16 H 3.869985 4.816247 3.557841 3.221118 4.356178 11 12 13 14 15 11 C 0.000000 12 H 1.082679 0.000000 13 H 1.083218 1.818547 0.000000 14 C 1.381820 2.149202 2.146953 0.000000 15 H 2.146698 3.083338 2.486033 1.083450 0.000000 16 H 2.148811 2.493641 3.083252 1.082930 1.818725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355341 -1.414188 0.509728 2 1 0 -0.225382 -2.482930 0.401591 3 1 0 -0.047532 -1.039442 1.481074 4 6 0 -1.248501 -0.724414 -0.284682 5 1 0 -1.826079 -1.251658 -1.043446 6 6 0 -1.271477 0.686172 -0.284981 7 1 0 -1.865565 1.193865 -1.044428 8 6 0 -0.402294 1.404883 0.509547 9 1 0 -0.080930 1.040241 1.480129 10 1 0 -0.304145 2.476627 0.399595 11 6 0 1.445312 0.711898 -0.254816 12 1 0 1.964221 1.276566 0.509433 13 1 0 1.273059 1.260900 -1.172577 14 6 0 1.465271 -0.669777 -0.253368 15 1 0 1.311598 -1.224834 -1.171061 16 1 0 2.002938 -1.216775 0.511123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011807 3.8691888 2.4574114 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 144.0673050634 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 0.001707 0.000347 -0.043141 Ang= 4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112859436816 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000465977 0.000109922 0.000067908 2 1 0.000003565 0.000002087 0.000004340 3 1 0.000061197 0.000008682 0.000034689 4 6 0.000194027 -0.000262553 -0.000194782 5 1 0.000031909 0.000004562 0.000022493 6 6 0.000296229 0.000316916 -0.000320686 7 1 0.000037946 -0.000007585 0.000026641 8 6 -0.000768212 -0.000030860 0.000036299 9 1 0.000021812 -0.000022890 0.000056009 10 1 0.000042864 -0.000043922 0.000028843 11 6 0.000415741 -0.000661402 0.000211512 12 1 -0.000065708 0.000002628 0.000012054 13 1 -0.000025080 -0.000007984 -0.000046928 14 6 0.000319503 0.000589773 0.000107335 15 1 -0.000046498 -0.000002317 -0.000032663 16 1 -0.000053318 0.000004944 -0.000013065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768212 RMS 0.000224046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527587 RMS 0.000100602 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.11557 0.00153 0.00603 0.00967 0.01048 Eigenvalues --- 0.01700 0.01893 0.02324 0.02771 0.02880 Eigenvalues --- 0.03011 0.03108 0.03298 0.04111 0.04184 Eigenvalues --- 0.04302 0.04778 0.04848 0.05155 0.06113 Eigenvalues --- 0.06208 0.06395 0.07119 0.09231 0.10748 Eigenvalues --- 0.11013 0.12832 0.13309 0.25785 0.25886 Eigenvalues --- 0.25925 0.26050 0.26618 0.27228 0.27261 Eigenvalues --- 0.27546 0.27903 0.28110 0.40381 0.54459 Eigenvalues --- 0.54998 0.63904 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D43 1 0.60168 0.59057 -0.17228 0.16154 0.14851 D39 R8 R3 D4 D20 1 -0.14830 -0.14739 -0.14652 -0.13134 0.13087 RFO step: Lambda0=3.725801785D-06 Lambda=-2.91833591D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153831 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04474 0.00000 0.00000 -0.00025 -0.00025 2.04449 R2 2.05163 0.00001 0.00000 -0.00028 -0.00028 2.05135 R3 2.60797 0.00034 0.00000 -0.00069 -0.00069 2.60727 R4 3.98687 -0.00023 0.00000 0.01129 0.01129 3.99817 R5 2.05911 0.00000 0.00000 0.00009 0.00009 2.05920 R6 2.66597 -0.00007 0.00000 0.00055 0.00056 2.66653 R7 2.05924 0.00000 0.00000 -0.00009 -0.00009 2.05915 R8 2.60707 0.00050 0.00000 0.00048 0.00048 2.60755 R9 2.05126 0.00004 0.00000 0.00022 0.00022 2.05148 R10 2.04436 0.00003 0.00000 0.00024 0.00024 2.04460 R11 3.99896 -0.00040 0.00000 -0.00508 -0.00508 3.99388 R12 2.04597 0.00004 0.00000 0.00030 0.00030 2.04627 R13 2.04698 0.00004 0.00000 0.00029 0.00029 2.04727 R14 2.61126 0.00053 0.00000 -0.00006 -0.00007 2.61120 R15 2.04742 0.00002 0.00000 -0.00029 -0.00029 2.04713 R16 2.04644 0.00002 0.00000 -0.00032 -0.00032 2.04613 A1 1.97828 0.00000 0.00000 0.00041 0.00041 1.97869 A2 2.11049 0.00000 0.00000 0.00073 0.00072 2.11121 A3 1.78106 0.00002 0.00000 0.00035 0.00035 1.78141 A4 2.12466 -0.00001 0.00000 0.00068 0.00067 2.12533 A5 1.52794 0.00003 0.00000 -0.00302 -0.00302 1.52492 A6 1.74561 0.00000 0.00000 -0.00194 -0.00193 1.74368 A7 2.09675 0.00000 0.00000 0.00009 0.00009 2.09684 A8 2.10645 0.00001 0.00000 0.00041 0.00041 2.10687 A9 2.06579 -0.00001 0.00000 -0.00034 -0.00034 2.06545 A10 2.06561 0.00000 0.00000 -0.00008 -0.00008 2.06553 A11 2.10657 0.00000 0.00000 0.00019 0.00019 2.10676 A12 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09684 A13 2.12524 -0.00001 0.00000 -0.00020 -0.00020 2.12504 A14 2.11148 0.00000 0.00000 -0.00052 -0.00052 2.11096 A15 1.74310 -0.00001 0.00000 0.00130 0.00130 1.74440 A16 1.97884 -0.00001 0.00000 -0.00032 -0.00032 1.97852 A17 1.52526 0.00002 0.00000 0.00095 0.00095 1.52621 A18 1.78083 0.00004 0.00000 0.00039 0.00039 1.78123 A19 1.56349 0.00000 0.00000 0.00088 0.00088 1.56438 A20 1.57202 0.00001 0.00000 0.00082 0.00082 1.57284 A21 1.91736 0.00004 0.00000 0.00062 0.00062 1.91798 A22 1.99319 0.00001 0.00000 -0.00009 -0.00009 1.99310 A23 2.11044 -0.00001 0.00000 -0.00047 -0.00047 2.10997 A24 2.10593 -0.00002 0.00000 -0.00037 -0.00037 2.10556 A25 1.91848 -0.00002 0.00000 -0.00068 -0.00068 1.91780 A26 1.57400 0.00002 0.00000 -0.00239 -0.00239 1.57161 A27 1.56568 0.00004 0.00000 -0.00187 -0.00187 1.56381 A28 2.10518 -0.00001 0.00000 0.00069 0.00069 2.10587 A29 2.10943 -0.00001 0.00000 0.00080 0.00079 2.11023 A30 1.99281 0.00000 0.00000 0.00053 0.00052 1.99333 D1 -0.01446 0.00001 0.00000 0.00286 0.00287 -0.01159 D2 -2.97291 0.00000 0.00000 0.00188 0.00188 -2.97104 D3 -2.73732 0.00005 0.00000 -0.00245 -0.00245 -2.73978 D4 0.58741 0.00005 0.00000 -0.00344 -0.00344 0.58396 D5 1.91696 0.00003 0.00000 0.00223 0.00223 1.91919 D6 -1.04149 0.00002 0.00000 0.00124 0.00124 -1.04025 D7 3.08784 0.00000 0.00000 -0.00064 -0.00064 3.08720 D8 0.94316 0.00000 0.00000 -0.00019 -0.00019 0.94297 D9 -1.04963 0.00000 0.00000 -0.00073 -0.00073 -1.05036 D10 -1.21692 0.00001 0.00000 -0.00084 -0.00085 -1.21776 D11 2.92160 0.00001 0.00000 -0.00040 -0.00040 2.92120 D12 0.92880 0.00001 0.00000 -0.00093 -0.00094 0.92786 D13 0.90899 0.00000 0.00000 -0.00081 -0.00081 0.90818 D14 -1.23569 0.00000 0.00000 -0.00037 -0.00036 -1.23605 D15 3.05470 0.00000 0.00000 -0.00090 -0.00090 3.05380 D16 2.96106 0.00003 0.00000 0.00176 0.00176 2.96281 D17 -0.00085 0.00001 0.00000 0.00120 0.00120 0.00036 D18 -0.00058 0.00002 0.00000 0.00074 0.00074 0.00016 D19 -2.96248 0.00000 0.00000 0.00019 0.00019 -2.96229 D20 -0.58459 -0.00002 0.00000 -0.00042 -0.00042 -0.58501 D21 2.96943 0.00004 0.00000 0.00268 0.00268 2.97211 D22 1.03965 0.00000 0.00000 0.00149 0.00149 1.04114 D23 2.73990 -0.00004 0.00000 -0.00098 -0.00098 2.73892 D24 0.01073 0.00002 0.00000 0.00212 0.00212 0.01286 D25 -1.91905 -0.00002 0.00000 0.00093 0.00093 -1.91811 D26 -3.05463 0.00001 0.00000 -0.00051 -0.00051 -3.05514 D27 1.23536 0.00001 0.00000 -0.00041 -0.00041 1.23495 D28 -0.90901 0.00002 0.00000 -0.00051 -0.00051 -0.90951 D29 -0.92876 0.00001 0.00000 -0.00047 -0.00047 -0.92923 D30 -2.92195 0.00000 0.00000 -0.00038 -0.00038 -2.92233 D31 1.21687 0.00001 0.00000 -0.00047 -0.00047 1.21639 D32 1.04967 0.00001 0.00000 -0.00058 -0.00058 1.04909 D33 -0.94352 0.00000 0.00000 -0.00049 -0.00049 -0.94401 D34 -3.08789 0.00001 0.00000 -0.00058 -0.00058 -3.08847 D35 0.00008 0.00001 0.00000 0.00065 0.00065 0.00073 D36 1.79109 0.00003 0.00000 -0.00250 -0.00251 1.78859 D37 -1.78252 -0.00002 0.00000 0.00309 0.00309 -1.77943 D38 1.77965 0.00004 0.00000 0.00195 0.00195 1.78160 D39 -2.71253 0.00005 0.00000 -0.00120 -0.00120 -2.71373 D40 -0.00295 0.00001 0.00000 0.00439 0.00440 0.00144 D41 -1.78803 -0.00001 0.00000 -0.00063 -0.00063 -1.78866 D42 0.00298 0.00000 0.00000 -0.00379 -0.00379 -0.00080 D43 2.71256 -0.00004 0.00000 0.00181 0.00181 2.71437 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005793 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy= 4.038089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478612 1.381257 0.506439 2 1 0 0.441294 2.456667 0.394162 3 1 0 0.136378 1.037572 1.477589 4 6 0 1.307284 0.613207 -0.285394 5 1 0 1.929572 1.085146 -1.045287 6 6 0 1.206565 -0.794255 -0.281406 7 1 0 1.755082 -1.354343 -1.038231 8 6 0 0.276864 -1.431922 0.514230 9 1 0 -0.011972 -1.037662 1.483584 10 1 0 0.087586 -2.491933 0.408504 11 6 0 -1.501680 -0.587138 -0.253812 12 1 0 -2.068623 -1.102371 0.511468 13 1 0 -1.376944 -1.151859 -1.169903 14 6 0 -1.404132 0.791195 -0.257400 15 1 0 -1.200730 1.328171 -1.175995 16 1 0 -1.891347 1.385214 0.505580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811247 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483558 3.095596 1.089682 0.000000 6 C 2.425586 3.407422 2.755895 1.411066 2.153695 7 H 3.391001 4.278035 3.830250 2.153726 2.445732 8 C 2.820414 3.893916 2.654468 2.425637 3.391043 9 H 2.654553 3.688173 2.080538 2.755918 3.830287 10 H 3.894110 4.961246 3.688188 3.407499 4.278074 11 C 2.893806 3.668755 2.884557 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869748 4.816044 13 H 3.559478 4.332868 3.754060 3.332100 3.994092 14 C 2.115738 2.569810 2.333251 2.717396 3.438133 15 H 2.377728 2.536758 2.985601 2.755808 3.142442 16 H 2.369962 2.569365 2.275374 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089657 0.000000 8 C 1.379855 2.145060 0.000000 9 H 2.158534 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811247 0.000000 11 C 2.716293 3.436628 2.113472 2.332540 2.567620 12 H 3.383851 4.133495 2.368527 2.275745 2.567241 13 H 2.755327 3.141325 2.376934 2.986165 2.536142 14 C 3.054500 3.897905 2.891956 2.883375 3.667095 15 H 3.331674 3.993956 3.557844 3.752821 4.331696 16 H 3.868655 4.815077 3.554922 3.218520 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486290 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992917 3.8663343 2.4557659 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 144.0478573053 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000376 0.000101 0.010494 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860242823 A.U. after 13 cycles NFock= 12 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 -0.000094436 0.000009043 -0.000005264 2 1 0.000002496 0.000001696 0.000004686 3 1 -0.000000068 0.000000469 0.000001401 4 6 0.000022449 -0.000030127 -0.000031097 5 1 0.000002617 -0.000000256 0.000001564 6 6 0.000008858 0.000012170 -0.000006883 7 1 0.000002209 -0.000000280 0.000001347 8 6 -0.000018113 -0.000010207 0.000005452 9 1 0.000000332 0.000000649 -0.000003824 10 1 -0.000002006 0.000003605 -0.000002149 11 6 0.000003796 -0.000031904 0.000005680 12 1 0.000001975 0.000002446 0.000000107 13 1 0.000001312 0.000001359 0.000002058 14 6 0.000071641 0.000041397 0.000029796 15 1 -0.000000202 -0.000000843 -0.000001729 16 1 -0.000002860 0.000000783 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094436 RMS 0.000020946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067576 RMS 0.000009704 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.11233 0.00156 0.00704 0.00966 0.01048 Eigenvalues --- 0.01700 0.01894 0.02325 0.02775 0.02880 Eigenvalues --- 0.03020 0.03106 0.03294 0.04102 0.04184 Eigenvalues --- 0.04305 0.04778 0.04848 0.05156 0.06113 Eigenvalues --- 0.06208 0.06405 0.07109 0.09249 0.10749 Eigenvalues --- 0.11013 0.12832 0.13309 0.25785 0.25886 Eigenvalues --- 0.25925 0.26050 0.26618 0.27228 0.27263 Eigenvalues --- 0.27547 0.27903 0.28110 0.40382 0.54477 Eigenvalues --- 0.55002 0.63924 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 0.60317 0.58679 -0.17149 0.16157 -0.14981 D43 R8 R3 D20 D4 1 0.14940 -0.14774 -0.14368 0.13416 -0.13026 RFO step: Lambda0=3.645585497D-08 Lambda=-1.83154738D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056540 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 0.00000 0.00000 0.00005 0.00005 2.04454 R2 2.05135 0.00000 0.00000 0.00006 0.00006 2.05142 R3 2.60727 0.00005 0.00000 0.00013 0.00013 2.60740 R4 3.99817 -0.00007 0.00000 -0.00217 -0.00217 3.99600 R5 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05917 R6 2.66653 0.00000 0.00000 0.00007 0.00007 2.66659 R7 2.05915 0.00000 0.00000 0.00002 0.00002 2.05918 R8 2.60755 0.00001 0.00000 -0.00017 -0.00017 2.60738 R9 2.05148 0.00000 0.00000 -0.00007 -0.00007 2.05140 R10 2.04460 0.00000 0.00000 -0.00007 -0.00007 2.04453 R11 3.99388 -0.00002 0.00000 0.00253 0.00253 3.99641 R12 2.04627 0.00000 0.00000 -0.00009 -0.00009 2.04618 R13 2.04727 0.00000 0.00000 -0.00008 -0.00008 2.04719 R14 2.61120 0.00003 0.00000 -0.00004 -0.00004 2.61115 R15 2.04713 0.00000 0.00000 0.00007 0.00007 2.04721 R16 2.04613 0.00000 0.00000 0.00007 0.00007 2.04620 A1 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97861 A2 2.11121 0.00000 0.00000 -0.00010 -0.00010 2.11111 A3 1.78141 0.00000 0.00000 -0.00007 -0.00007 1.78134 A4 2.12533 0.00000 0.00000 -0.00015 -0.00015 2.12518 A5 1.52492 0.00000 0.00000 0.00055 0.00055 1.52547 A6 1.74368 0.00000 0.00000 0.00037 0.00037 1.74404 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A10 2.06553 0.00000 0.00000 -0.00007 -0.00007 2.06546 A11 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09685 A13 2.12504 0.00000 0.00000 0.00018 0.00017 2.12521 A14 2.11096 0.00000 0.00000 0.00018 0.00018 2.11114 A15 1.74440 0.00000 0.00000 -0.00042 -0.00042 1.74398 A16 1.97852 0.00000 0.00000 0.00011 0.00011 1.97863 A17 1.52621 0.00000 0.00000 -0.00086 -0.00086 1.52535 A18 1.78123 0.00000 0.00000 0.00009 0.00009 1.78132 A19 1.56438 0.00000 0.00000 -0.00041 -0.00041 1.56397 A20 1.57284 0.00000 0.00000 -0.00079 -0.00079 1.57205 A21 1.91798 0.00000 0.00000 -0.00010 -0.00010 1.91788 A22 1.99310 0.00000 0.00000 0.00015 0.00015 1.99326 A23 2.10997 0.00000 0.00000 0.00018 0.00018 2.11014 A24 2.10556 0.00000 0.00000 0.00019 0.00019 2.10575 A25 1.91780 0.00001 0.00000 0.00011 0.00011 1.91791 A26 1.57161 0.00000 0.00000 0.00057 0.00057 1.57217 A27 1.56381 0.00000 0.00000 0.00024 0.00024 1.56405 A28 2.10587 0.00000 0.00000 -0.00015 -0.00015 2.10572 A29 2.11023 0.00000 0.00000 -0.00012 -0.00012 2.11011 A30 1.99333 0.00000 0.00000 -0.00010 -0.00010 1.99323 D1 -0.01159 0.00000 0.00000 -0.00069 -0.00069 -0.01229 D2 -2.97104 0.00000 0.00000 -0.00061 -0.00061 -2.97165 D3 -2.73978 0.00000 0.00000 0.00030 0.00030 -2.73948 D4 0.58396 0.00000 0.00000 0.00038 0.00038 0.58434 D5 1.91919 0.00000 0.00000 -0.00056 -0.00056 1.91863 D6 -1.04025 0.00000 0.00000 -0.00048 -0.00048 -1.04073 D7 3.08720 0.00000 0.00000 0.00075 0.00075 3.08795 D8 0.94297 0.00000 0.00000 0.00065 0.00065 0.94362 D9 -1.05036 0.00000 0.00000 0.00076 0.00076 -1.04961 D10 -1.21776 0.00000 0.00000 0.00079 0.00079 -1.21698 D11 2.92120 0.00000 0.00000 0.00068 0.00068 2.92188 D12 0.92786 0.00000 0.00000 0.00079 0.00079 0.92865 D13 0.90818 0.00000 0.00000 0.00075 0.00075 0.90893 D14 -1.23605 0.00000 0.00000 0.00065 0.00065 -1.23540 D15 3.05380 0.00000 0.00000 0.00075 0.00075 3.05455 D16 2.96281 0.00000 0.00000 -0.00026 -0.00026 2.96255 D17 0.00036 0.00000 0.00000 -0.00041 -0.00041 -0.00006 D18 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D19 -2.96229 0.00000 0.00000 -0.00033 -0.00033 -2.96263 D20 -0.58501 0.00000 0.00000 0.00078 0.00078 -0.58424 D21 2.97211 0.00000 0.00000 -0.00059 -0.00059 2.97152 D22 1.04114 -0.00001 0.00000 -0.00048 -0.00048 1.04066 D23 2.73892 0.00000 0.00000 0.00063 0.00063 2.73956 D24 0.01286 0.00000 0.00000 -0.00073 -0.00073 0.01212 D25 -1.91811 -0.00001 0.00000 -0.00062 -0.00062 -1.91873 D26 -3.05514 0.00000 0.00000 0.00078 0.00078 -3.05436 D27 1.23495 0.00000 0.00000 0.00062 0.00062 1.23557 D28 -0.90951 0.00000 0.00000 0.00078 0.00078 -0.90874 D29 -0.92923 0.00000 0.00000 0.00078 0.00078 -0.92845 D30 -2.92233 0.00000 0.00000 0.00062 0.00062 -2.92171 D31 1.21639 0.00000 0.00000 0.00078 0.00078 1.21717 D32 1.04909 0.00000 0.00000 0.00071 0.00071 1.04980 D33 -0.94401 0.00000 0.00000 0.00056 0.00056 -0.94345 D34 -3.08847 0.00000 0.00000 0.00071 0.00071 -3.08776 D35 0.00073 0.00000 0.00000 -0.00084 -0.00084 -0.00011 D36 1.78859 0.00000 0.00000 -0.00012 -0.00012 1.78847 D37 -1.77943 0.00000 0.00000 -0.00117 -0.00117 -1.78060 D38 1.78160 0.00000 0.00000 -0.00134 -0.00134 1.78027 D39 -2.71373 0.00000 0.00000 -0.00062 -0.00062 -2.71434 D40 0.00144 0.00000 0.00000 -0.00166 -0.00166 -0.00022 D41 -1.78866 0.00000 0.00000 0.00013 0.00013 -1.78853 D42 -0.00080 0.00000 0.00000 0.00085 0.00085 0.00005 D43 2.71437 0.00000 0.00000 -0.00019 -0.00019 2.71417 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-7.334909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.082 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1135 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3704 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9636 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7726 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.3714 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9054 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7145 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3461 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7083 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.14 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9492 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9468 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3607 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.4453 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0567 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6322 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1171 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1964 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6397 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8816 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0464 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.5998 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6642 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4587 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9616 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.602 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.8834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0283 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1814 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7726 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 167.3723 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 53.1626 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0346 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8204 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9699 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7566 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0205 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0091 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.727 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.5187 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2891 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6529 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9287 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7366 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.8997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0465 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7573 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1113 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2409 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4371 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6942 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1084 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0878 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9565 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0418 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4785 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9538 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0782 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4851 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4827 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.046 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478612 1.381257 0.506439 2 1 0 0.441294 2.456667 0.394162 3 1 0 0.136378 1.037572 1.477589 4 6 0 1.307284 0.613207 -0.285394 5 1 0 1.929572 1.085146 -1.045287 6 6 0 1.206565 -0.794255 -0.281406 7 1 0 1.755082 -1.354343 -1.038231 8 6 0 0.276864 -1.431922 0.514230 9 1 0 -0.011972 -1.037662 1.483584 10 1 0 0.087586 -2.491933 0.408504 11 6 0 -1.501680 -0.587138 -0.253812 12 1 0 -2.068623 -1.102371 0.511468 13 1 0 -1.376944 -1.151859 -1.169903 14 6 0 -1.404132 0.791195 -0.257400 15 1 0 -1.200730 1.328171 -1.175995 16 1 0 -1.891347 1.385214 0.505580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811247 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483558 3.095596 1.089682 0.000000 6 C 2.425586 3.407422 2.755895 1.411066 2.153695 7 H 3.391001 4.278035 3.830250 2.153726 2.445732 8 C 2.820414 3.893916 2.654468 2.425637 3.391043 9 H 2.654553 3.688173 2.080538 2.755918 3.830287 10 H 3.894110 4.961246 3.688188 3.407499 4.278074 11 C 2.893806 3.668755 2.884557 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869748 4.816044 13 H 3.559478 4.332868 3.754060 3.332100 3.994092 14 C 2.115738 2.569810 2.333251 2.717396 3.438133 15 H 2.377728 2.536758 2.985601 2.755808 3.142442 16 H 2.369962 2.569365 2.275374 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089657 0.000000 8 C 1.379855 2.145060 0.000000 9 H 2.158534 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811247 0.000000 11 C 2.716293 3.436628 2.113472 2.332540 2.567620 12 H 3.383851 4.133495 2.368527 2.275745 2.567241 13 H 2.755327 3.141325 2.376934 2.986165 2.536142 14 C 3.054500 3.897905 2.891956 2.883375 3.667095 15 H 3.331674 3.993956 3.557844 3.752821 4.331696 16 H 3.868655 4.815077 3.554922 3.218520 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486290 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992917 3.8663343 2.4557659 ********************************************************************** 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 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154120 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862483 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 0.856158 0.000000 0.000000 0.000000 14 C 0.000000 4.280410 0.000000 0.000000 15 H 0.000000 0.000000 0.856139 0.000000 16 H 0.000000 0.000000 0.000000 0.862561 Mulliken charges: 1 1 C -0.268634 2 H 0.134675 3 H 0.149215 4 C -0.153717 5 H 0.137491 6 C -0.154120 7 H 0.137517 8 C -0.268216 9 H 0.149186 10 H 0.134633 11 C -0.280215 12 H 0.137453 13 H 0.143842 14 C -0.280410 15 H 0.143861 16 H 0.137439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015256 4 C -0.016226 6 C -0.016604 8 C 0.015603 11 C 0.001080 14 C 0.000891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0014 Z= 0.1477 Tot= 0.5522 N-N= 1.440478573053D+02 E-N=-2.461457502529D+02 KE=-2.102709566210D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|STL14|17-Jan-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.4786117966,1.3812565182,0.506439 1257|H,0.4412935906,2.4566669909,0.3941623044|H,0.136378109,1.03757244 35,1.4775892508|C,1.3072841655,0.6132066077,-0.285394482|H,1.929572174 ,1.0851460139,-1.0452873782|C,1.2065651669,-0.7942550296,-0.2814062436 |H,1.7550819386,-1.354343069,-1.0382307565|C,0.2768637657,-1.431922175 3,0.5142296556|H,-0.0119716935,-1.0376616991,1.4835838442|H,0.08758635 92,-2.4919333068,0.4085041633|C,-1.5016795383,-0.5871381493,-0.2538117 747|H,-2.068623392,-1.102370644,0.5114675872|H,-1.3769438155,-1.151859 265,-1.1699028399|C,-1.4041321031,0.7911951269,-0.2573997345|H,-1.2007 304288,1.3281706104,-1.1759948756|H,-1.8913470948,1.3852140264,0.50558 01537||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.488e-009 |RMSF=2.095e-005|Dipole=-0.2088896,0.0144178,0.057876|PG=C01 [X(C6H10) ]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 13:44:57 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4786117966,1.3812565182,0.5064391257 H,0,0.4412935906,2.4566669909,0.3941623044 H,0,0.136378109,1.0375724435,1.4775892508 C,0,1.3072841655,0.6132066077,-0.285394482 H,0,1.929572174,1.0851460139,-1.0452873782 C,0,1.2065651669,-0.7942550296,-0.2814062436 H,0,1.7550819386,-1.354343069,-1.0382307565 C,0,0.2768637657,-1.4319221753,0.5142296556 H,0,-0.0119716935,-1.0376616991,1.4835838442 H,0,0.0875863592,-2.4919333068,0.4085041633 C,0,-1.5016795383,-0.5871381493,-0.2538117747 H,0,-2.068623392,-1.102370644,0.5114675872 H,0,-1.3769438155,-1.151859265,-1.1699028399 C,0,-1.4041321031,0.7911951269,-0.2573997345 H,0,-1.2007304288,1.3281706104,-1.1759948756 H,0,-1.8913470948,1.3852140264,0.5055801537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1157 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3799 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1135 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3704 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9636 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0671 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7726 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.3714 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9054 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1403 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7145 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3461 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7083 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.14 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7558 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9492 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9468 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3607 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.4453 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0567 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6322 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.1171 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8922 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1964 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8922 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6397 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8816 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0464 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.5998 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6575 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9071 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2094 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.6642 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2279 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.9777 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4587 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9616 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.602 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 176.8834 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 54.0283 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -60.1814 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -69.7726 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 167.3723 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 53.1626 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 52.0346 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -70.8204 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 174.9699 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7566 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0205 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0091 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.727 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.5187 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2891 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6529 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9287 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7366 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.8997 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -175.0465 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 70.7573 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.1113 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.2409 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4371 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.6942 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.1084 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -54.0878 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9565 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0418 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4785 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -101.9538 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 102.0782 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.4851 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0826 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -102.4827 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.046 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5217 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 0.478612 1.381257 0.506439 2 1 0 0.441294 2.456667 0.394162 3 1 0 0.136378 1.037572 1.477589 4 6 0 1.307284 0.613207 -0.285394 5 1 0 1.929572 1.085146 -1.045287 6 6 0 1.206565 -0.794255 -0.281406 7 1 0 1.755082 -1.354343 -1.038231 8 6 0 0.276864 -1.431922 0.514230 9 1 0 -0.011972 -1.037662 1.483584 10 1 0 0.087586 -2.491933 0.408504 11 6 0 -1.501680 -0.587138 -0.253812 12 1 0 -2.068623 -1.102371 0.511468 13 1 0 -1.376944 -1.151859 -1.169903 14 6 0 -1.404132 0.791195 -0.257400 15 1 0 -1.200730 1.328171 -1.175995 16 1 0 -1.891347 1.385214 0.505580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.085530 1.811247 0.000000 4 C 1.379710 2.147110 2.158522 0.000000 5 H 2.144953 2.483558 3.095596 1.089682 0.000000 6 C 2.425586 3.407422 2.755895 1.411066 2.153695 7 H 3.391001 4.278035 3.830250 2.153726 2.445732 8 C 2.820414 3.893916 2.654468 2.425637 3.391043 9 H 2.654553 3.688173 2.080538 2.755918 3.830287 10 H 3.894110 4.961246 3.688188 3.407499 4.278074 11 C 2.893806 3.668755 2.884557 3.054849 3.898263 12 H 3.557645 4.356626 3.220990 3.869748 4.816044 13 H 3.559478 4.332868 3.754060 3.332100 3.994092 14 C 2.115738 2.569810 2.333251 2.717396 3.438133 15 H 2.377728 2.536758 2.985601 2.755808 3.142442 16 H 2.369962 2.569365 2.275374 3.384210 4.134568 6 7 8 9 10 6 C 0.000000 7 H 1.089657 0.000000 8 C 1.379855 2.145060 0.000000 9 H 2.158534 3.095531 1.085594 0.000000 10 H 2.147138 2.483484 1.081955 1.811247 0.000000 11 C 2.716293 3.436628 2.113472 2.332540 2.567620 12 H 3.383851 4.133495 2.368527 2.275745 2.567241 13 H 2.755327 3.141325 2.376934 2.986165 2.536142 14 C 3.054500 3.897905 2.891956 2.883375 3.667095 15 H 3.331674 3.993956 3.557844 3.752821 4.331696 16 H 3.868655 4.815077 3.554922 3.218520 4.354064 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083371 1.818757 0.000000 14 C 1.381785 2.149022 2.146826 0.000000 15 H 2.146951 3.083553 2.486290 1.083297 0.000000 16 H 2.149114 2.493900 3.083601 1.082763 1.818763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388132 -1.408572 0.509515 2 1 0 -0.280342 -2.479521 0.400177 3 1 0 -0.070296 -1.040666 1.480082 4 6 0 -1.264372 -0.698515 -0.285232 5 1 0 -1.853515 -1.212184 -1.044482 6 6 0 -1.256035 0.712527 -0.284938 7 1 0 -1.839145 1.233505 -1.043828 8 6 0 -0.371033 1.411791 0.509922 9 1 0 -0.058158 1.039837 1.480630 10 1 0 -0.251445 2.481640 0.401530 11 6 0 1.459925 0.683271 -0.254026 12 1 0 1.991001 1.236530 0.510438 13 1 0 1.299572 1.236205 -1.171764 14 6 0 1.452845 -0.698496 -0.253995 15 1 0 1.286137 -1.250048 -1.171345 16 1 0 1.977000 -1.257331 0.511080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992917 3.8663343 2.4557659 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 144.0478573053 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: "\\icnas3.cc.ic.ac.uk\stl14\Comp lab\tutorial 1\exercise 1\TS_opt+freq.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=895124. 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) = 0.112860242823 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -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=3.91D+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=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.50D-06 Max=1.24D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.82D-07 Max=4.60D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.05D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.10D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=2.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268634 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865325 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153717 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154120 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862483 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865367 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862547 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 0.856158 0.000000 0.000000 0.000000 14 C 0.000000 4.280410 0.000000 0.000000 15 H 0.000000 0.000000 0.856139 0.000000 16 H 0.000000 0.000000 0.000000 0.862561 Mulliken charges: 1 1 C -0.268634 2 H 0.134675 3 H 0.149215 4 C -0.153717 5 H 0.137491 6 C -0.154120 7 H 0.137517 8 C -0.268216 9 H 0.149186 10 H 0.134633 11 C -0.280215 12 H 0.137453 13 H 0.143842 14 C -0.280410 15 H 0.143861 16 H 0.137439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015256 4 C -0.016226 6 C -0.016604 8 C 0.015603 11 C 0.001080 14 C 0.000891 APT charges: 1 1 C -0.220141 2 H 0.154869 3 H 0.122269 4 C -0.193736 5 H 0.154192 6 C -0.195007 7 H 0.154354 8 C -0.219220 9 H 0.122165 10 H 0.154922 11 C -0.303706 12 H 0.150707 13 H 0.135678 14 C -0.303779 15 H 0.135702 16 H 0.150654 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056997 4 C -0.039544 6 C -0.040653 8 C 0.057867 11 C -0.017321 14 C -0.017423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0014 Z= 0.1477 Tot= 0.5522 N-N= 1.440478573053D+02 E-N=-2.461457502556D+02 KE=-2.102709566181D+01 Exact polarizability: 62.775 0.026 67.153 6.705 -0.046 33.560 Approx polarizability: 52.494 0.030 60.149 7.633 -0.051 24.971 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 --- -949.3494 -0.7889 -0.2480 -0.0072 1.8279 2.3877 Low frequencies --- 4.5142 145.0804 200.4718 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5104809 4.9041539 3.6308683 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 -- -949.3494 145.0803 200.4718 Red. masses -- 6.8298 2.0456 4.7274 Frc consts -- 3.6267 0.0254 0.1119 IR Inten -- 15.7235 0.5789 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.25 0.14 -0.11 2 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.11 3 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 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 0.11 9 1 -0.25 0.08 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.06 -0.06 0.04 -0.14 -0.25 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 -0.18 -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 -0.03 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3258 355.1083 406.9314 Red. masses -- 2.6563 2.7484 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4115 0.6349 1.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 3 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 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 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.01 -0.47 -0.07 -0.28 -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 -- 467.4175 592.4397 662.1180 Red. masses -- 3.6319 2.3566 1.0870 Frc consts -- 0.4675 0.4873 0.2808 IR Inten -- 3.5538 3.2375 6.0101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 3 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 4 6 0.08 0.04 -0.07 0.13 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 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 0.05 -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 -0.06 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 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 -- 713.0301 796.8341 863.2083 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4528 IR Inten -- 23.7623 0.0045 9.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 -0.01 3 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.01 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 -0.31 0.10 0.30 -0.41 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 -0.05 -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 -- 897.9220 924.2081 926.9999 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9375 26.7491 0.8815 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.32 0.02 0.06 0.45 0.02 -0.02 0.01 0.00 0.02 3 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.20 -0.34 -0.02 0.27 0.00 -0.02 0.03 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 -0.33 0.03 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.06 -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 0.05 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 -0.03 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.03 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 -0.09 -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 -- 954.6856 973.5232 1035.6154 Red. masses -- 1.3244 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4533 2.0818 0.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.20 -0.07 0.27 3 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.01 0.12 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 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 0.04 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 -- 1047.8584 1092.1311 1092.8518 Red. masses -- 1.4824 1.2384 1.3026 Frc consts -- 0.9590 0.8703 0.9166 IR Inten -- 10.1385 86.5977 26.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.08 -0.03 0.06 -0.02 -0.02 0.01 2 1 0.39 -0.05 0.28 0.37 0.05 -0.18 0.15 0.01 -0.01 3 1 -0.15 0.31 -0.10 0.44 0.11 -0.17 0.12 0.09 -0.07 4 6 0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 0.02 0.01 5 1 0.04 0.20 -0.06 0.00 -0.01 -0.01 0.00 0.10 -0.03 6 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.02 7 1 -0.04 0.21 0.06 0.00 0.09 0.02 0.00 0.04 0.03 8 6 -0.01 -0.10 0.04 -0.02 0.00 0.03 0.08 -0.04 -0.06 9 1 0.15 0.31 0.10 0.14 0.02 -0.03 -0.44 0.15 0.18 10 1 -0.39 -0.05 -0.28 0.08 -0.02 -0.09 -0.40 0.05 0.16 11 6 -0.03 0.00 0.01 0.00 0.00 0.01 0.10 -0.01 -0.03 12 1 0.13 -0.02 -0.08 0.15 -0.03 -0.08 -0.38 0.12 0.19 13 1 0.20 -0.04 -0.05 0.17 -0.07 -0.06 -0.48 0.05 0.11 14 6 0.03 0.00 -0.01 -0.08 -0.01 0.03 -0.05 -0.01 0.01 15 1 -0.20 -0.04 0.06 0.48 0.08 -0.13 0.12 -0.03 -0.01 16 1 -0.13 -0.01 0.08 0.39 0.10 -0.20 0.08 0.04 -0.04 22 23 24 A A A Frequencies -- 1132.4215 1176.4659 1247.8450 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3247 3.2363 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 3 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 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 -0.21 -0.60 -0.13 0.26 0.55 0.22 8 6 -0.01 0.00 0.00 -0.04 -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 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.04 -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 -- 1298.0806 1306.1186 1324.1593 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3262 23.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 3 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 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 -0.01 -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 -0.40 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 0.02 -0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.08 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2374 1388.7278 1443.9253 Red. masses -- 1.1035 2.1702 3.8987 Frc consts -- 1.1471 2.4659 4.7892 IR Inten -- 9.6661 15.5309 1.3773 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 3 1 -0.14 0.44 -0.09 0.00 -0.32 0.01 0.25 0.08 -0.09 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.22 -0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 -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 0.43 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 -0.01 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 0.25 -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 -- 1605.8829 1609.6969 2704.6602 Red. masses -- 8.9491 7.0496 1.0872 Frc consts -- 13.5975 10.7622 4.6858 IR Inten -- 1.5979 0.1681 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 2 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 3 1 -0.11 -0.13 -0.01 0.10 0.16 0.09 0.05 0.04 0.13 4 6 0.13 -0.34 0.11 -0.25 0.22 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.04 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.15 0.35 0.13 0.24 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 0.01 0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 8 6 -0.13 -0.15 -0.14 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 11 6 -0.01 0.39 0.01 -0.01 0.00 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 0.01 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.02 -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 0.01 -0.23 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6972 2711.7366 2735.7850 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4455 10.0181 86.9672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 0.35 0.01 -0.05 0.37 0.02 0.01 -0.06 0.00 3 1 0.18 0.16 0.52 0.17 0.16 0.50 -0.01 -0.01 -0.03 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 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 0.13 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 -0.17 0.53 -0.16 0.15 -0.48 -0.01 0.01 -0.03 10 1 -0.06 -0.36 0.01 0.05 0.36 -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 -0.28 -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 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 16 1 -0.03 0.04 -0.05 0.06 -0.07 0.08 -0.24 0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0792 2758.4240 2762.5786 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9454 90.7284 28.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 3 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.31 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 0.00 -0.01 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 0.03 -0.02 0.03 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 0.11 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.29 -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 -0.11 -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 0.35 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.18 0.19 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7518 2771.6568 2774.1277 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.0741 24.7957 140.7580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.02 0.01 2 1 0.01 -0.11 -0.02 -0.06 0.51 0.05 -0.03 0.27 0.03 3 1 0.07 0.07 0.21 -0.09 -0.11 -0.29 -0.06 -0.08 -0.19 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 0.03 -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 0.19 -0.09 0.12 -0.30 0.06 -0.07 0.18 10 1 0.01 0.09 -0.01 -0.06 -0.52 0.05 0.03 0.25 -0.03 11 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.10 -0.13 -0.13 -0.19 0.21 0.22 0.30 13 1 0.03 -0.10 0.16 0.04 -0.12 0.21 -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 0.03 0.11 0.19 0.07 0.23 0.38 16 1 -0.07 0.08 -0.11 -0.12 0.12 -0.17 -0.21 0.23 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 410.23449 466.78354 734.89953 X 0.99964 0.00232 0.02685 Y -0.00232 1.00000 -0.00017 Z -0.02685 0.00011 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39929 3.86633 2.45577 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09363 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.43 391.82 510.92 585.48 (Kelvin) 672.51 852.39 952.64 1025.89 1146.47 1241.96 1291.91 1329.73 1333.74 1373.58 1400.68 1490.02 1507.63 1571.33 1572.37 1629.30 1692.67 1795.37 1867.65 1879.21 1905.17 1911.03 1998.07 2077.48 2310.50 2315.99 3891.40 3897.21 3901.58 3936.18 3959.62 3968.75 3974.73 3976.42 3987.79 3991.35 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= 0.099767 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.129031D-45 -45.889307 -105.664034 Total V=0 0.356998D+14 13.552665 31.206165 Vib (Bot) 0.328747D-58 -58.483138 -134.662402 Vib (Bot) 1 0.139959D+01 0.146000 0.336177 Vib (Bot) 2 0.994451D+00 -0.002417 -0.005565 Vib (Bot) 3 0.708826D+00 -0.149460 -0.344145 Vib (Bot) 4 0.517828D+00 -0.285815 -0.658113 Vib (Bot) 5 0.435768D+00 -0.360745 -0.830646 Vib (Bot) 6 0.361648D+00 -0.441714 -1.017083 Vib (Bot) 7 0.254000D+00 -0.595166 -1.370421 Vib (V=0) 0.909565D+01 0.958834 2.207796 Vib (V=0) 1 0.198622D+01 0.298027 0.686232 Vib (V=0) 2 0.161307D+01 0.207654 0.478141 Vib (V=0) 3 0.136743D+01 0.135905 0.312933 Vib (V=0) 4 0.121982D+01 0.086297 0.198706 Vib (V=0) 5 0.116324D+01 0.065671 0.151213 Vib (V=0) 6 0.111708D+01 0.048085 0.110719 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134287D+06 5.128034 11.807735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094436 0.000009044 -0.000005264 2 1 0.000002495 0.000001696 0.000004686 3 1 -0.000000068 0.000000469 0.000001401 4 6 0.000022448 -0.000030127 -0.000031097 5 1 0.000002617 -0.000000256 0.000001563 6 6 0.000008860 0.000012171 -0.000006883 7 1 0.000002209 -0.000000280 0.000001347 8 6 -0.000018114 -0.000010208 0.000005452 9 1 0.000000332 0.000000649 -0.000003824 10 1 -0.000002006 0.000003605 -0.000002149 11 6 0.000003797 -0.000031905 0.000005681 12 1 0.000001975 0.000002446 0.000000107 13 1 0.000001312 0.000001359 0.000002058 14 6 0.000071641 0.000041397 0.000029796 15 1 -0.000000202 -0.000000843 -0.000001729 16 1 -0.000002860 0.000000784 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094436 RMS 0.000020946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067576 RMS 0.000009704 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 --- -0.10210 0.00172 0.00749 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02700 0.02799 Eigenvalues --- 0.03030 0.03067 0.03219 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06243 0.07165 0.08995 0.10733 Eigenvalues --- 0.11016 0.12593 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56157 Eigenvalues --- 0.56698 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 0.59301 0.59233 -0.16031 0.15740 -0.15620 D43 D20 D4 R8 R3 1 0.15607 0.13975 -0.13959 -0.13660 -0.13636 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050889 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R2 2.05135 0.00000 0.00000 0.00005 0.00005 2.05141 R3 2.60727 0.00005 0.00000 0.00011 0.00011 2.60738 R4 3.99817 -0.00007 0.00000 -0.00191 -0.00191 3.99626 R5 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R6 2.66653 0.00000 0.00000 0.00008 0.00008 2.66661 R7 2.05915 0.00000 0.00000 0.00002 0.00002 2.05918 R8 2.60755 0.00001 0.00000 -0.00017 -0.00017 2.60738 R9 2.05148 0.00000 0.00000 -0.00007 -0.00007 2.05141 R10 2.04460 0.00000 0.00000 -0.00006 -0.00006 2.04454 R11 3.99388 -0.00002 0.00000 0.00238 0.00238 3.99626 R12 2.04627 0.00000 0.00000 -0.00008 -0.00008 2.04619 R13 2.04727 0.00000 0.00000 -0.00008 -0.00008 2.04720 R14 2.61120 0.00003 0.00000 -0.00005 -0.00005 2.61114 R15 2.04713 0.00000 0.00000 0.00006 0.00006 2.04720 R16 2.04613 0.00000 0.00000 0.00006 0.00006 2.04619 A1 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A2 2.11121 0.00000 0.00000 -0.00009 -0.00009 2.11113 A3 1.78141 0.00000 0.00000 -0.00006 -0.00006 1.78134 A4 2.12533 0.00000 0.00000 -0.00013 -0.00013 2.12521 A5 1.52492 0.00000 0.00000 0.00045 0.00045 1.52537 A6 1.74368 0.00000 0.00000 0.00033 0.00033 1.74401 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.10687 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A10 2.06553 0.00000 0.00000 -0.00008 -0.00008 2.06545 A11 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.12504 0.00000 0.00000 0.00017 0.00017 2.12521 A14 2.11096 0.00000 0.00000 0.00017 0.00017 2.11113 A15 1.74440 0.00000 0.00000 -0.00039 -0.00039 1.74401 A16 1.97852 0.00000 0.00000 0.00010 0.00010 1.97862 A17 1.52621 0.00000 0.00000 -0.00084 -0.00084 1.52537 A18 1.78123 0.00000 0.00000 0.00012 0.00012 1.78134 A19 1.56438 0.00000 0.00000 -0.00037 -0.00037 1.56401 A20 1.57284 0.00000 0.00000 -0.00076 -0.00075 1.57209 A21 1.91798 0.00000 0.00000 -0.00008 -0.00008 1.91790 A22 1.99310 0.00000 0.00000 0.00014 0.00014 1.99325 A23 2.10997 0.00000 0.00000 0.00016 0.00016 2.11013 A24 2.10556 0.00000 0.00000 0.00018 0.00018 2.10574 A25 1.91780 0.00001 0.00000 0.00010 0.00010 1.91790 A26 1.57161 0.00000 0.00000 0.00048 0.00048 1.57209 A27 1.56381 0.00000 0.00000 0.00019 0.00020 1.56401 A28 2.10587 0.00000 0.00000 -0.00013 -0.00013 2.10574 A29 2.11023 0.00000 0.00000 -0.00010 -0.00010 2.11013 A30 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 -0.01159 0.00000 0.00000 -0.00060 -0.00060 -0.01219 D2 -2.97104 0.00000 0.00000 -0.00056 -0.00056 -2.97159 D3 -2.73978 0.00000 0.00000 0.00025 0.00025 -2.73953 D4 0.58396 0.00000 0.00000 0.00029 0.00029 0.58425 D5 1.91919 0.00000 0.00000 -0.00048 -0.00048 1.91871 D6 -1.04025 0.00000 0.00000 -0.00044 -0.00044 -1.04069 D7 3.08720 0.00000 0.00000 0.00065 0.00065 3.08785 D8 0.94297 0.00000 0.00000 0.00057 0.00057 0.94354 D9 -1.05036 0.00000 0.00000 0.00065 0.00065 -1.04971 D10 -1.21776 0.00000 0.00000 0.00068 0.00068 -1.21709 D11 2.92120 0.00000 0.00000 0.00059 0.00059 2.92179 D12 0.92786 0.00000 0.00000 0.00068 0.00068 0.92854 D13 0.90818 0.00000 0.00000 0.00065 0.00065 0.90882 D14 -1.23605 0.00000 0.00000 0.00056 0.00056 -1.23549 D15 3.05380 0.00000 0.00000 0.00064 0.00064 3.05445 D16 2.96281 0.00000 0.00000 -0.00020 -0.00020 2.96261 D17 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D18 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D19 -2.96229 0.00000 0.00000 -0.00032 -0.00032 -2.96261 D20 -0.58501 0.00000 0.00000 0.00076 0.00076 -0.58425 D21 2.97211 0.00000 0.00000 -0.00051 -0.00051 2.97159 D22 1.04114 -0.00001 0.00000 -0.00045 -0.00045 1.04069 D23 2.73892 0.00000 0.00000 0.00061 0.00061 2.73953 D24 0.01286 0.00000 0.00000 -0.00067 -0.00067 0.01219 D25 -1.91811 -0.00001 0.00000 -0.00060 -0.00060 -1.91871 D26 -3.05514 0.00000 0.00000 0.00069 0.00069 -3.05445 D27 1.23495 0.00000 0.00000 0.00054 0.00054 1.23549 D28 -0.90951 0.00000 0.00000 0.00069 0.00069 -0.90882 D29 -0.92923 0.00000 0.00000 0.00069 0.00069 -0.92854 D30 -2.92233 0.00000 0.00000 0.00054 0.00054 -2.92179 D31 1.21639 0.00000 0.00000 0.00069 0.00069 1.21709 D32 1.04909 0.00000 0.00000 0.00062 0.00062 1.04971 D33 -0.94401 0.00000 0.00000 0.00047 0.00047 -0.94354 D34 -3.08847 0.00000 0.00000 0.00062 0.00062 -3.08785 D35 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D36 1.78859 0.00000 0.00000 -0.00012 -0.00012 1.78847 D37 -1.77943 0.00000 0.00000 -0.00100 -0.00100 -1.78043 D38 1.78160 0.00000 0.00000 -0.00117 -0.00117 1.78043 D39 -2.71373 0.00000 0.00000 -0.00056 -0.00056 -2.71429 D40 0.00144 0.00000 0.00000 -0.00144 -0.00144 0.00000 D41 -1.78866 0.00000 0.00000 0.00019 0.00019 -1.78847 D42 -0.00080 0.00000 0.00000 0.00080 0.00080 0.00000 D43 2.71437 0.00000 0.00000 -0.00008 -0.00008 2.71429 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001518 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-6.323432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.082 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1135 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3704 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9636 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0671 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7726 -DE/DX = 0.0 ! ! A5 A(3,1,14) 87.3714 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9054 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1403 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7145 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3461 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7083 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.14 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7558 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9492 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9468 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3607 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.4453 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0567 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6322 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.1171 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8922 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1964 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6397 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8816 -DE/DX = 0.0 ! ! A26 A(1,14,15) 90.0464 -DE/DX = 0.0 ! ! A27 A(1,14,16) 89.5998 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9071 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6642 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.9777 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4587 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9616 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.602 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 176.8834 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 54.0283 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -60.1814 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -69.7726 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 167.3723 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 53.1626 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0346 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -70.8204 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 174.9699 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7566 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0205 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0091 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.727 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.5187 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2891 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6529 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9287 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7366 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.8997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -175.0465 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 70.7573 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.1113 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2409 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4371 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.6942 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.1084 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0878 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9565 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0418 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4785 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -101.9538 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 102.0782 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.4851 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0826 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -102.4827 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.046 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|STL14|17-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.4786117966,1.3812565182,0.5064391257|H,0.44129 35906,2.4566669909,0.3941623044|H,0.136378109,1.0375724435,1.477589250 8|C,1.3072841655,0.6132066077,-0.285394482|H,1.929572174,1.0851460139, -1.0452873782|C,1.2065651669,-0.7942550296,-0.2814062436|H,1.755081938 6,-1.354343069,-1.0382307565|C,0.2768637657,-1.4319221753,0.5142296556 |H,-0.0119716935,-1.0376616991,1.4835838442|H,0.0875863592,-2.49193330 68,0.4085041633|C,-1.5016795383,-0.5871381493,-0.2538117747|H,-2.06862 3392,-1.102370644,0.5114675872|H,-1.3769438155,-1.151859265,-1.1699028 399|C,-1.4041321031,0.7911951269,-0.2573997345|H,-1.2007304288,1.32817 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-0.00000135,0.00001811,0.00001021,-0.00000545,-0.00000033,-0.00000065, 0.00000382,0.00000201,-0.00000360,0.00000215,-0.00000380,0.00003190,-0 .00000568,-0.00000197,-0.00000245,-0.00000011,-0.00000131,-0.00000136, -0.00000206,-0.00007164,-0.00004140,-0.00002980,0.00000020,0.00000084, 0.00000173,0.00000286,-0.00000078,0.00000114|||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 13:45:02 2017.