Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. 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 22-Nov-2016 ****************************************** %chk=H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.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 0.02728 -1.42917 0.51467 H -0.16038 -1.00521 1.49761 H -0.3164 -2.45177 0.41856 C 1.06602 -0.96084 -0.28015 H 1.51719 -1.61567 -1.02447 C 1.39758 0.40307 -0.29059 H 2.09212 0.76566 -1.04853 C 0.7107 1.30493 0.50288 H 0.83819 2.37024 0.3743 H 0.3237 1.02949 1.47744 C -1.56402 -0.37846 -0.24732 H -2.22893 -0.78915 0.5047 H -1.54751 -0.94232 -1.1739 C -1.27856 0.98082 -0.25838 H -1.00058 1.47891 -1.17762 H -1.67135 1.63771 0.5052 Add virtual bond connecting atoms C11 and C1 Dist= 3.88D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0535 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4037 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3837 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1545 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0846 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.389 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1904 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.1259 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.3161 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.7868 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 101.2226 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.8677 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5592 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.7666 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.6115 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7821 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.8792 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.0477 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.8069 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.0717 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.5492 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.4271 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.1231 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 91.3768 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 92.2465 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.1467 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.8763 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.1378 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9173 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.5218 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 89.6397 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6848 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6731 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9517 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4402 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 153.9179 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -36.4919 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.848 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 171.4381 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.0842 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 60.506 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -54.1631 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -168.1253 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 68.7779 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 59.5858 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.3764 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -177.4732 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.8661 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.1717 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.9251 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.3054 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.9126 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.3977 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.6158 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -169.0911 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.6732 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -58.5743 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 1.0038 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.2319 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 111.5206 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 51.142 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -71.476 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.0807 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 175.8922 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 53.2742 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -61.1691 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -70.6194 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 166.7626 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 52.3193 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.908 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.5931 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -100.9695 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 104.9471 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -153.3677 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 3.0696 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -104.1194 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -2.4342 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.0031 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 0.027276 -1.429172 0.514671 2 1 0 -0.160384 -1.005207 1.497610 3 1 0 -0.316404 -2.451770 0.418559 4 6 0 1.066018 -0.960841 -0.280145 5 1 0 1.517191 -1.615674 -1.024466 6 6 0 1.397580 0.403073 -0.290590 7 1 0 2.092116 0.765662 -1.048526 8 6 0 0.710703 1.304934 0.502875 9 1 0 0.838185 2.370244 0.374301 10 1 0 0.323702 1.029492 1.477438 11 6 0 -1.564021 -0.378464 -0.247319 12 1 0 -2.228926 -0.789154 0.504704 13 1 0 -1.547510 -0.942324 -1.173901 14 6 0 -1.278563 0.980823 -0.258375 15 1 0 -1.000575 1.478913 -1.177617 16 1 0 -1.671351 1.637705 0.505200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086799 0.000000 3 H 1.083079 1.811419 0.000000 4 C 1.389263 2.160195 2.149918 0.000000 5 H 2.150249 3.089951 2.478598 1.089209 0.000000 6 C 2.425551 2.758290 3.404521 1.403675 2.151330 7 H 3.394767 3.833085 4.278455 2.150372 2.449873 8 C 2.818253 2.661774 3.895495 2.423449 3.393102 9 H 3.887524 3.694947 4.958513 3.402401 4.278451 10 H 2.657032 2.091589 3.694610 2.757092 3.831559 11 C 2.053495 2.325464 2.509689 2.693946 3.410061 12 H 2.345244 2.304649 2.535637 3.391478 4.129757 13 H 2.359713 3.010821 2.515945 2.762186 3.141357 14 C 2.847963 2.877173 3.628593 3.044272 3.891649 15 H 3.518135 3.746146 4.297224 3.320943 3.992376 16 H 3.505875 3.202012 4.308967 3.855178 4.805325 6 7 8 9 10 6 C 0.000000 7 H 1.090100 0.000000 8 C 1.383741 2.146150 0.000000 9 H 2.150527 2.484243 1.080587 0.000000 10 H 2.161374 3.094736 1.084164 1.810862 0.000000 11 C 3.063291 3.913859 2.927625 3.703026 2.919011 12 H 3.899416 4.847822 3.609242 4.405221 3.281706 13 H 3.356171 4.022414 3.600177 4.365957 3.797248 14 C 2.737987 3.468733 2.154467 2.609864 2.362767 15 H 2.774058 3.176496 2.404744 2.565923 3.000834 16 H 3.402343 4.163917 2.405187 2.617541 2.301175 11 12 13 14 15 11 C 0.000000 12 H 1.084575 0.000000 13 H 1.084788 1.818104 0.000000 14 C 1.388982 2.149023 2.146862 0.000000 15 H 2.152388 3.079477 2.482245 1.081840 0.000000 16 H 2.154702 2.490087 3.080790 1.081121 1.818524 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 -0.027275 1.429172 0.514671 2 1 0 0.160385 1.005207 1.497610 3 1 0 0.316406 2.451770 0.418559 4 6 0 -1.066017 0.960842 -0.280145 5 1 0 -1.517190 1.615675 -1.024466 6 6 0 -1.397580 -0.403072 -0.290590 7 1 0 -2.092117 -0.765660 -1.048526 8 6 0 -0.710704 -1.304933 0.502875 9 1 0 -0.838187 -2.370243 0.374301 10 1 0 -0.323703 -1.029492 1.477438 11 6 0 1.564021 0.378463 -0.247319 12 1 0 2.228927 0.789152 0.504704 13 1 0 1.547511 0.942323 -1.173901 14 6 0 1.278562 -0.980824 -0.258375 15 1 0 1.000574 -1.478914 -1.177617 16 1 0 1.671350 -1.637706 0.505200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4152891 3.8567229 2.4565253 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 144.0052442552 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) = 0.112848490745 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.69D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.41D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.32D-04 Max=7.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.46D-04 Max=1.29D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.10D-05 Max=1.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.95D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.99D-07 Max=6.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.56D-07 Max=1.75D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.69D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.99D-09 Max=3.03D-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 -- -1.05630 -0.95204 -0.92379 -0.80634 -0.75157 Alpha occ. eigenvalues -- -0.65600 -0.61853 -0.58780 -0.52910 -0.51209 Alpha occ. eigenvalues -- -0.50010 -0.46397 -0.46057 -0.44033 -0.42949 Alpha occ. eigenvalues -- -0.33185 -0.31933 Alpha virt. eigenvalues -- 0.01560 0.03160 0.09922 0.18652 0.19279 Alpha virt. eigenvalues -- 0.20774 0.21006 0.21627 0.21766 0.22556 Alpha virt. eigenvalues -- 0.22930 0.23452 0.23884 0.23992 0.24387 Alpha virt. eigenvalues -- 0.24422 0.24933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257050 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852336 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866956 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165203 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861835 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146085 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 0.863067 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276183 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.274764 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862809 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 0.856995 0.000000 0.000000 0.000000 14 C 0.000000 4.280777 0.000000 0.000000 15 H 0.000000 0.000000 0.856528 0.000000 16 H 0.000000 0.000000 0.000000 0.863206 Mulliken charges: 1 1 C -0.257050 2 H 0.147664 3 H 0.133044 4 C -0.165203 5 H 0.138165 6 C -0.146085 7 H 0.136933 8 C -0.276183 9 H 0.134871 10 H 0.148924 11 C -0.274764 12 H 0.137191 13 H 0.143005 14 C -0.280777 15 H 0.143472 16 H 0.136794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023659 4 C -0.027039 6 C -0.009152 8 C 0.007612 11 C 0.005432 14 C -0.000512 APT charges: 1 1 C -0.257050 2 H 0.147664 3 H 0.133044 4 C -0.165203 5 H 0.138165 6 C -0.146085 7 H 0.136933 8 C -0.276183 9 H 0.134871 10 H 0.148924 11 C -0.274764 12 H 0.137191 13 H 0.143005 14 C -0.280777 15 H 0.143472 16 H 0.136794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023659 4 C -0.027039 6 C -0.009152 8 C 0.007612 11 C 0.005432 14 C -0.000512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5691 Y= -0.0644 Z= 0.1435 Tot= 0.5904 N-N= 1.440052442552D+02 E-N=-2.460836958977D+02 KE=-2.102268264809D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.190 0.825 60.270 5.912 -1.736 24.834 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 -0.004625587 0.003013361 -0.002209593 2 1 -0.000008580 0.000004859 0.000003579 3 1 0.000001579 0.000007772 0.000011808 4 6 0.000028997 -0.000037127 -0.000034945 5 1 -0.000021276 0.000017618 0.000017954 6 6 -0.000028833 0.000064826 -0.000011890 7 1 0.000030569 -0.000021468 0.000030209 8 6 -0.007627786 -0.001251761 -0.002916847 9 1 -0.000001725 0.000003903 -0.000018024 10 1 -0.000023404 0.000000213 -0.000023980 11 6 0.004595880 -0.003055634 0.002287621 12 1 0.000029415 0.000005326 -0.000029032 13 1 0.000000847 -0.000017327 -0.000043417 14 6 0.007636160 0.001236283 0.002909364 15 1 -0.000017842 0.000020006 0.000003608 16 1 0.000031586 0.000009150 0.000023584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007636160 RMS 0.002079828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008021355 RMS 0.001072930 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 --- -0.11845 0.00164 0.00596 0.00978 0.01045 Eigenvalues --- 0.01704 0.01882 0.02316 0.02721 0.02861 Eigenvalues --- 0.02996 0.03134 0.03333 0.04101 0.04198 Eigenvalues --- 0.04337 0.04705 0.04908 0.05160 0.06010 Eigenvalues --- 0.06226 0.06327 0.07340 0.09238 0.10750 Eigenvalues --- 0.11016 0.12815 0.13315 0.25771 0.25888 Eigenvalues --- 0.25918 0.26063 0.26614 0.27216 0.27266 Eigenvalues --- 0.27546 0.27903 0.28113 0.40315 0.54441 Eigenvalues --- 0.55180 0.63835 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 R3 1 -0.60439 -0.58191 0.17459 -0.16164 0.15377 D39 D43 R8 D2 D21 1 0.15060 -0.14804 0.14458 -0.13482 0.12886 RFO step: Lambda0=5.949026249D-04 Lambda=-6.34698956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02182952 RMS(Int)= 0.00047679 Iteration 2 RMS(Cart)= 0.00040729 RMS(Int)= 0.00034199 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00034199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05375 0.00001 0.00000 -0.00292 -0.00292 2.05083 R2 2.04672 -0.00001 0.00000 -0.00283 -0.00283 2.04390 R3 2.62533 -0.00019 0.00000 -0.01920 -0.01916 2.60617 R4 3.88054 -0.00603 0.00000 0.12540 0.12529 4.00583 R5 2.05831 -0.00003 0.00000 0.00102 0.00102 2.05933 R6 2.65256 -0.00027 0.00000 0.01343 0.01363 2.66619 R7 2.05999 -0.00001 0.00000 -0.00097 -0.00097 2.05902 R8 2.61489 -0.00012 0.00000 -0.00655 -0.00640 2.60850 R9 2.04201 0.00001 0.00000 0.00285 0.00285 2.04486 R10 2.04877 -0.00001 0.00000 0.00298 0.00298 2.05175 R11 4.07135 -0.00802 0.00000 -0.09500 -0.09503 3.97633 R12 2.04955 -0.00004 0.00000 -0.00410 -0.00410 2.04545 R13 2.04995 0.00005 0.00000 -0.00344 -0.00344 2.04651 R14 2.62479 0.00032 0.00000 -0.01405 -0.01425 2.61055 R15 2.04438 0.00000 0.00000 0.00322 0.00322 2.04760 R16 2.04302 0.00001 0.00000 0.00361 0.00361 2.04663 A1 1.97554 -0.00002 0.00000 0.00463 0.00388 1.97942 A2 2.11185 0.00011 0.00000 0.01522 0.01351 2.12535 A3 1.57299 -0.00011 0.00000 -0.04928 -0.04900 1.52399 A4 2.09991 -0.00004 0.00000 0.01311 0.01261 2.11252 A5 1.77652 0.00032 0.00000 0.00248 0.00263 1.77914 A6 1.76667 -0.00029 0.00000 -0.02532 -0.02512 1.74155 A7 2.09209 0.00018 0.00000 0.00506 0.00497 2.09706 A8 2.10415 -0.00031 0.00000 0.00212 0.00228 2.10644 A9 2.07287 0.00011 0.00000 -0.00734 -0.00741 2.06546 A10 2.07016 0.00008 0.00000 -0.00413 -0.00427 2.06589 A11 2.10804 -0.00020 0.00000 -0.00196 -0.00170 2.10634 A12 2.09229 0.00010 0.00000 0.00456 0.00440 2.09669 A13 2.11268 -0.00010 0.00000 -0.00266 -0.00268 2.11000 A14 2.12593 0.00009 0.00000 -0.00156 -0.00179 2.12414 A15 1.72913 0.00006 0.00000 0.01875 0.01893 1.74806 A16 1.98181 0.00001 0.00000 -0.00369 -0.00370 1.97811 A17 1.78769 0.00003 0.00000 -0.00781 -0.00792 1.77977 A18 1.52058 -0.00010 0.00000 0.00909 0.00907 1.52965 A19 1.59483 -0.00010 0.00000 -0.03371 -0.03334 1.56149 A20 1.61001 -0.00009 0.00000 -0.03903 -0.03864 1.57136 A21 1.92242 0.00023 0.00000 -0.00574 -0.00592 1.91650 A22 1.98752 0.00001 0.00000 0.00726 0.00562 1.99314 A23 2.09680 -0.00010 0.00000 0.01535 0.01459 2.11139 A24 2.09295 0.00006 0.00000 0.01442 0.01347 2.10642 A25 1.91152 0.00056 0.00000 0.00853 0.00820 1.91971 A26 1.56451 -0.00023 0.00000 0.01005 0.01016 1.57467 A27 1.56529 -0.00025 0.00000 0.00129 0.00146 1.56675 A28 2.10614 0.00005 0.00000 -0.00125 -0.00137 2.10478 A29 2.11100 -0.00011 0.00000 -0.00213 -0.00215 2.10886 A30 1.99736 0.00001 0.00000 -0.00474 -0.00481 1.99255 D1 2.68637 0.00002 0.00000 0.05450 0.05479 2.74116 D2 -0.63690 -0.00012 0.00000 0.05269 0.05302 -0.58388 D3 0.03225 -0.00009 0.00000 -0.02531 -0.02549 0.00677 D4 2.99216 -0.00022 0.00000 -0.02712 -0.02725 2.96491 D5 -1.90388 -0.00027 0.00000 -0.01633 -0.01637 -1.92025 D6 1.05603 -0.00040 0.00000 -0.01814 -0.01814 1.03789 D7 -0.94532 -0.00001 0.00000 0.01423 0.01477 -0.93055 D8 -2.93434 -0.00002 0.00000 0.01047 0.01064 -2.92370 D9 1.20040 -0.00011 0.00000 0.01430 0.01466 1.21506 D10 1.03997 -0.00002 0.00000 0.00793 0.00817 1.04813 D11 -0.94905 -0.00003 0.00000 0.00417 0.00403 -0.94501 D12 -3.09749 -0.00012 0.00000 0.00800 0.00806 -3.08944 D13 -3.06944 -0.00006 0.00000 0.01332 0.01321 -3.05624 D14 1.22473 -0.00006 0.00000 0.00956 0.00907 1.23380 D15 -0.92372 -0.00015 0.00000 0.01339 0.01310 -0.91062 D16 -2.95494 0.00000 0.00000 -0.00777 -0.00784 -2.96277 D17 0.01593 -0.00012 0.00000 -0.01756 -0.01752 -0.00159 D18 0.00694 -0.00012 0.00000 -0.00831 -0.00832 -0.00138 D19 2.97781 -0.00025 0.00000 -0.01809 -0.01800 2.95981 D20 -2.95120 0.00010 0.00000 -0.02227 -0.02234 -2.97353 D21 0.58771 0.00009 0.00000 0.00252 0.00248 0.59019 D22 -1.02231 0.00015 0.00000 -0.01977 -0.01987 -1.04218 D23 0.01752 -0.00003 0.00000 -0.03302 -0.03304 -0.01552 D24 -2.72676 -0.00004 0.00000 -0.00824 -0.00822 -2.73498 D25 1.94640 0.00002 0.00000 -0.03053 -0.03057 1.91583 D26 0.89260 0.00017 0.00000 0.01430 0.01433 0.90693 D27 -1.24749 0.00008 0.00000 0.00959 0.00960 -1.23789 D28 3.03828 0.00007 0.00000 0.01443 0.01448 3.05276 D29 3.06990 0.00009 0.00000 0.01582 0.01581 3.08571 D30 0.92981 0.00001 0.00000 0.01111 0.01108 0.94089 D31 -1.06760 -0.00001 0.00000 0.01595 0.01596 -1.05164 D32 -1.23254 0.00009 0.00000 0.01370 0.01363 -1.21891 D33 2.91056 0.00001 0.00000 0.00900 0.00890 2.91946 D34 0.91314 -0.00001 0.00000 0.01383 0.01378 0.92692 D35 0.01585 0.00000 0.00000 -0.01357 -0.01354 0.00230 D36 1.79059 0.00012 0.00000 0.00428 0.00422 1.79481 D37 -1.76225 -0.00001 0.00000 -0.02002 -0.01997 -1.78222 D38 1.83167 -0.00002 0.00000 -0.05228 -0.05247 1.77921 D39 -2.67677 0.00009 0.00000 -0.03443 -0.03470 -2.71147 D40 0.05358 -0.00003 0.00000 -0.05873 -0.05889 -0.00532 D41 -1.81723 -0.00007 0.00000 0.03234 0.03259 -1.78464 D42 -0.04249 0.00004 0.00000 0.05018 0.05036 0.00787 D43 2.68786 -0.00008 0.00000 0.02589 0.02616 2.71402 Item Value Threshold Converged? Maximum Force 0.008021 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.058464 0.001800 NO RMS Displacement 0.022001 0.001200 NO Predicted change in Energy=-3.571262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057578 -1.457559 0.525660 2 1 0 -0.167140 -1.015975 1.491207 3 1 0 -0.295807 -2.474876 0.425628 4 6 0 1.071047 -0.974816 -0.275482 5 1 0 1.526373 -1.617196 -1.028860 6 6 0 1.383449 0.400964 -0.290907 7 1 0 2.068751 0.767681 -1.054503 8 6 0 0.679765 1.291942 0.494187 9 1 0 0.807734 2.359698 0.373985 10 1 0 0.294872 1.012049 1.470073 11 6 0 -1.573950 -0.348396 -0.249843 12 1 0 -2.210786 -0.766984 0.518807 13 1 0 -1.537348 -0.931103 -1.161947 14 6 0 -1.262412 0.997421 -0.259991 15 1 0 -0.983594 1.492000 -1.182874 16 1 0 -1.653494 1.663391 0.499279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085253 0.000000 3 H 1.081583 1.811189 0.000000 4 C 1.379126 2.157775 2.147097 0.000000 5 H 2.144615 3.095188 2.484248 1.089749 0.000000 6 C 2.424628 2.754628 3.406432 1.410887 2.153595 7 H 3.390196 3.829005 4.277394 2.153737 2.445909 8 C 2.819195 2.652881 3.891704 2.425630 3.391091 9 H 3.893224 3.686968 4.959191 3.407363 4.277862 10 H 2.654654 2.080092 3.687603 2.756273 3.830690 11 C 2.119796 2.335815 2.571348 2.718284 3.439291 12 H 2.371164 2.276850 2.567630 3.382974 4.133338 13 H 2.380959 2.987289 2.538711 2.755260 3.142423 14 C 2.895954 2.884455 3.668957 3.055322 3.899321 15 H 3.564130 3.755961 4.335485 3.336178 3.998844 16 H 3.559325 3.220586 4.355915 3.870855 4.817574 6 7 8 9 10 6 C 0.000000 7 H 1.089587 0.000000 8 C 1.380357 2.145361 0.000000 9 H 2.147130 2.482994 1.082094 0.000000 10 H 2.158582 3.095133 1.085742 1.811241 0.000000 11 C 3.051136 3.893890 2.885051 3.659966 2.881218 12 H 3.865005 4.810919 3.548953 4.348399 3.216859 13 H 3.326284 3.987651 3.549690 4.322946 3.749719 14 C 2.712434 3.432300 2.104182 2.557974 2.327760 15 H 2.754787 3.139734 2.370510 2.526968 2.983781 16 H 3.382475 4.131785 2.362646 2.560895 2.272183 11 12 13 14 15 11 C 0.000000 12 H 1.082404 0.000000 13 H 1.082968 1.818072 0.000000 14 C 1.381442 2.149201 2.146699 0.000000 15 H 2.146188 3.082973 2.485660 1.083541 0.000000 16 H 2.148208 2.493528 3.082946 1.083029 1.818730 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 -0.435628 1.396780 0.509594 2 1 0 -0.104788 1.039540 1.479491 3 1 0 -0.359110 2.469850 0.397854 4 6 0 -1.287619 0.658115 -0.284430 5 1 0 -1.893618 1.151525 -1.043946 6 6 0 -1.231135 -0.751640 -0.284309 7 1 0 -1.796515 -1.292456 -1.042639 8 6 0 -0.320667 -1.420071 0.509186 9 1 0 -0.166166 -2.485585 0.400852 10 1 0 -0.022978 -1.038943 1.481276 11 6 0 1.429227 0.742062 -0.256694 12 1 0 1.934303 1.320398 0.506211 13 1 0 1.243227 1.285103 -1.175024 14 6 0 1.478741 -0.638482 -0.251624 15 1 0 1.339291 -1.198691 -1.168565 16 1 0 2.028843 -1.171324 0.514156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4028508 3.8709726 2.4582265 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 144.0834771094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991387 0.005401 -0.000297 -0.130851 Ang= 15.05 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) = 0.112863390898 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 -0.001248788 0.000124390 0.000068039 2 1 -0.000018013 -0.000026432 0.000151189 3 1 0.000117553 -0.000180390 0.000081940 4 6 0.000632774 0.000599091 -0.000602601 5 1 0.000051826 -0.000009682 0.000033746 6 6 0.000223550 -0.000507230 -0.000207757 7 1 0.000031986 -0.000005637 0.000022266 8 6 -0.000443543 0.000188620 0.000106144 9 1 0.000064568 0.000030208 0.000028926 10 1 0.000124207 -0.000014903 0.000103346 11 6 0.000394072 -0.001291625 0.000334018 12 1 -0.000149244 0.000004358 0.000083603 13 1 -0.000035859 -0.000053805 -0.000136078 14 6 0.000515807 0.001047741 0.000057932 15 1 -0.000104831 0.000033917 -0.000106315 16 1 -0.000156067 0.000061380 -0.000018398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291625 RMS 0.000376854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103798 RMS 0.000180598 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 --- -0.11629 0.00148 0.00658 0.00975 0.01045 Eigenvalues --- 0.01702 0.01882 0.02316 0.02722 0.02864 Eigenvalues --- 0.03003 0.03130 0.03330 0.04096 0.04197 Eigenvalues --- 0.04338 0.04705 0.04905 0.05161 0.06009 Eigenvalues --- 0.06236 0.06326 0.07335 0.09241 0.10752 Eigenvalues --- 0.11015 0.12801 0.13314 0.25771 0.25888 Eigenvalues --- 0.25918 0.26062 0.26613 0.27216 0.27266 Eigenvalues --- 0.27546 0.27903 0.28113 0.40411 0.54443 Eigenvalues --- 0.55195 0.63894 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 R3 1 -0.59654 -0.59423 0.17226 -0.16095 0.15128 D39 D43 R8 D2 D21 1 0.14977 -0.14810 0.14350 -0.13369 0.13037 RFO step: Lambda0=6.818262987D-06 Lambda=-1.49231566D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341002 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05083 0.00013 0.00000 0.00068 0.00068 2.05152 R2 2.04390 0.00012 0.00000 0.00071 0.00071 2.04461 R3 2.60617 0.00092 0.00000 0.00142 0.00142 2.60759 R4 4.00583 -0.00055 0.00000 -0.01227 -0.01227 3.99357 R5 2.05933 0.00000 0.00000 -0.00018 -0.00018 2.05914 R6 2.66619 -0.00023 0.00000 0.00031 0.00031 2.66650 R7 2.05902 0.00000 0.00000 0.00018 0.00018 2.05920 R8 2.60850 0.00045 0.00000 -0.00120 -0.00120 2.60730 R9 2.04486 0.00003 0.00000 -0.00034 -0.00034 2.04452 R10 2.05175 0.00005 0.00000 -0.00037 -0.00037 2.05139 R11 3.97633 -0.00004 0.00000 0.02275 0.02274 3.99907 R12 2.04545 0.00015 0.00000 0.00084 0.00084 2.04629 R13 2.04651 0.00014 0.00000 0.00079 0.00079 2.04730 R14 2.61055 0.00110 0.00000 0.00079 0.00078 2.61133 R15 2.04760 0.00008 0.00000 -0.00043 -0.00043 2.04717 R16 2.04663 0.00008 0.00000 -0.00048 -0.00048 2.04615 A1 1.97942 -0.00002 0.00000 -0.00092 -0.00093 1.97850 A2 2.12535 -0.00001 0.00000 -0.00038 -0.00040 2.12496 A3 1.52399 0.00005 0.00000 0.00255 0.00255 1.52654 A4 2.11252 -0.00002 0.00000 -0.00151 -0.00152 2.11100 A5 1.77914 0.00010 0.00000 0.00189 0.00189 1.78103 A6 1.74155 -0.00001 0.00000 0.00287 0.00287 1.74442 A7 2.09706 -0.00001 0.00000 -0.00020 -0.00020 2.09686 A8 2.10644 0.00003 0.00000 0.00026 0.00026 2.10670 A9 2.06546 -0.00001 0.00000 0.00011 0.00011 2.06557 A10 2.06589 -0.00003 0.00000 -0.00045 -0.00045 2.06544 A11 2.10634 0.00004 0.00000 0.00053 0.00054 2.10688 A12 2.09669 0.00000 0.00000 0.00016 0.00015 2.09684 A13 2.11000 -0.00003 0.00000 0.00117 0.00116 2.11116 A14 2.12414 -0.00002 0.00000 0.00128 0.00125 2.12539 A15 1.74806 0.00001 0.00000 -0.00462 -0.00462 1.74344 A16 1.97811 0.00000 0.00000 0.00054 0.00054 1.97864 A17 1.77977 0.00004 0.00000 0.00219 0.00219 1.78196 A18 1.52965 0.00008 0.00000 -0.00492 -0.00492 1.52473 A19 1.56149 0.00001 0.00000 0.00290 0.00290 1.56439 A20 1.57136 0.00002 0.00000 0.00180 0.00180 1.57317 A21 1.91650 0.00005 0.00000 0.00134 0.00134 1.91784 A22 1.99314 0.00002 0.00000 -0.00004 -0.00005 1.99308 A23 2.11139 0.00000 0.00000 -0.00141 -0.00142 2.10997 A24 2.10642 -0.00005 0.00000 -0.00092 -0.00093 2.10550 A25 1.91971 -0.00012 0.00000 -0.00189 -0.00189 1.91782 A26 1.57467 0.00008 0.00000 -0.00322 -0.00322 1.57146 A27 1.56675 0.00014 0.00000 -0.00283 -0.00282 1.56393 A28 2.10478 -0.00001 0.00000 0.00109 0.00108 2.10585 A29 2.10886 -0.00003 0.00000 0.00134 0.00133 2.11019 A30 1.99255 0.00000 0.00000 0.00087 0.00085 1.99340 D1 2.74116 -0.00006 0.00000 -0.00218 -0.00218 2.73898 D2 -0.58388 0.00000 0.00000 -0.00111 -0.00111 -0.58499 D3 0.00677 0.00010 0.00000 0.00632 0.00632 0.01309 D4 2.96491 0.00016 0.00000 0.00739 0.00739 2.97230 D5 -1.92025 -0.00001 0.00000 0.00258 0.00258 -1.91767 D6 1.03789 0.00005 0.00000 0.00365 0.00365 1.04155 D7 -0.93055 0.00004 0.00000 0.00097 0.00097 -0.92958 D8 -2.92370 0.00002 0.00000 0.00104 0.00104 -2.92266 D9 1.21506 0.00005 0.00000 0.00096 0.00096 1.21602 D10 1.04813 0.00002 0.00000 0.00064 0.00064 1.04877 D11 -0.94501 0.00001 0.00000 0.00071 0.00071 -0.94430 D12 -3.08944 0.00004 0.00000 0.00063 0.00063 -3.08881 D13 -3.05624 0.00004 0.00000 0.00077 0.00077 -3.05547 D14 1.23380 0.00002 0.00000 0.00084 0.00084 1.23464 D15 -0.91062 0.00005 0.00000 0.00075 0.00076 -0.90987 D16 -2.96277 -0.00001 0.00000 0.00046 0.00045 -2.96232 D17 -0.00159 0.00002 0.00000 0.00195 0.00195 0.00036 D18 -0.00138 0.00005 0.00000 0.00148 0.00148 0.00010 D19 2.95981 0.00008 0.00000 0.00297 0.00297 2.96278 D20 -2.97353 -0.00006 0.00000 0.00206 0.00206 -2.97147 D21 0.59019 0.00008 0.00000 -0.00652 -0.00653 0.58366 D22 -1.04218 -0.00001 0.00000 0.00199 0.00199 -1.04019 D23 -0.01552 -0.00003 0.00000 0.00352 0.00353 -0.01200 D24 -2.73498 0.00012 0.00000 -0.00506 -0.00507 -2.74005 D25 1.91583 0.00002 0.00000 0.00345 0.00345 1.91928 D26 0.90693 0.00001 0.00000 0.00114 0.00114 0.90807 D27 -1.23789 0.00001 0.00000 0.00180 0.00181 -1.23608 D28 3.05276 0.00001 0.00000 0.00094 0.00094 3.05370 D29 3.08571 0.00000 0.00000 0.00143 0.00143 3.08714 D30 0.94089 0.00000 0.00000 0.00210 0.00210 0.94300 D31 -1.05164 0.00000 0.00000 0.00123 0.00123 -1.05041 D32 -1.21891 0.00002 0.00000 0.00104 0.00103 -1.21788 D33 2.91946 0.00002 0.00000 0.00171 0.00170 2.92116 D34 0.92692 0.00002 0.00000 0.00084 0.00083 0.92775 D35 0.00230 0.00004 0.00000 -0.00136 -0.00136 0.00094 D36 1.79481 0.00005 0.00000 -0.00620 -0.00620 1.78861 D37 -1.78222 -0.00005 0.00000 0.00285 0.00286 -1.77936 D38 1.77921 0.00008 0.00000 0.00253 0.00253 1.78174 D39 -2.71147 0.00009 0.00000 -0.00230 -0.00231 -2.71378 D40 -0.00532 -0.00001 0.00000 0.00675 0.00675 0.00143 D41 -1.78464 0.00000 0.00000 -0.00410 -0.00410 -1.78874 D42 0.00787 0.00002 0.00000 -0.00894 -0.00894 -0.00106 D43 2.71402 -0.00008 0.00000 0.00011 0.00012 2.71414 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.013466 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-4.061088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054292 -1.454555 0.523736 2 1 0 -0.168697 -1.014171 1.490638 3 1 0 -0.295867 -2.473556 0.425427 4 6 0 1.069611 -0.972670 -0.276875 5 1 0 1.524100 -1.615355 -1.030358 6 6 0 1.385537 0.402494 -0.290328 7 1 0 2.071666 0.768189 -1.053807 8 6 0 0.686227 1.293969 0.496991 9 1 0 0.814860 2.361577 0.377787 10 1 0 0.296671 1.013278 1.470580 11 6 0 -1.574558 -0.352000 -0.249097 12 1 0 -2.212737 -0.769099 0.519876 13 1 0 -1.539588 -0.935006 -1.161566 14 6 0 -1.266496 0.995018 -0.261876 15 1 0 -0.984399 1.488409 -1.184131 16 1 0 -1.655584 1.661716 0.497421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085616 0.000000 3 H 1.081961 1.811257 0.000000 4 C 1.379878 2.158525 2.147188 0.000000 5 H 2.145088 3.095546 2.483566 1.089652 0.000000 6 C 2.425602 2.755798 3.407505 1.411052 2.153731 7 H 3.391022 3.830174 4.278114 2.153678 2.445743 8 C 2.820362 2.654381 3.894082 2.425594 3.391016 9 H 3.893921 3.688020 4.961299 3.407445 4.278069 10 H 2.654329 2.080269 3.688015 2.755907 3.830272 11 C 2.113304 2.332723 2.567301 2.716180 3.436294 12 H 2.368393 2.276080 2.566804 3.383794 4.133198 13 H 2.377105 2.986603 2.536241 2.755361 3.141062 14 C 2.891725 2.883281 3.666812 3.054410 3.897696 15 H 3.557629 3.752687 4.331502 3.331513 3.993689 16 H 3.554647 3.218336 4.353675 3.868619 4.814944 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379722 2.144962 0.000000 9 H 2.147103 2.483527 1.081916 0.000000 10 H 2.158583 3.095675 1.085549 1.811249 0.000000 11 C 3.055017 3.898376 2.894306 3.669578 2.884921 12 H 3.869966 4.816207 3.558197 4.357484 3.221465 13 H 3.332315 3.994202 3.559971 4.333647 3.754444 14 C 2.717568 3.438304 2.116217 2.570738 2.333501 15 H 2.755846 3.142489 2.378017 2.537586 2.985695 16 H 3.384465 4.134863 2.370509 2.570450 2.275700 11 12 13 14 15 11 C 0.000000 12 H 1.082849 0.000000 13 H 1.083383 1.818763 0.000000 14 C 1.381855 2.149097 2.146862 0.000000 15 H 2.147016 3.083633 2.486299 1.083313 0.000000 16 H 2.149164 2.493950 3.083611 1.082777 1.818829 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 -0.367640 1.412419 0.510117 2 1 0 -0.055931 1.039492 1.480851 3 1 0 -0.245451 2.482010 0.402019 4 6 0 -1.254238 0.715445 -0.285015 5 1 0 -1.835866 1.237936 -1.043997 6 6 0 -1.266045 -0.695557 -0.285401 7 1 0 -1.856310 -1.207721 -1.044797 8 6 0 -0.391724 -1.407840 0.509488 9 1 0 -0.286886 -2.479116 0.400322 10 1 0 -0.072936 -1.040707 1.480057 11 6 0 1.461535 0.680105 -0.254006 12 1 0 1.993884 1.232167 0.510451 13 1 0 1.302591 1.233355 -1.171814 14 6 0 1.451334 -0.701712 -0.253988 15 1 0 1.283304 -1.252869 -1.171353 16 1 0 1.974276 -1.261705 0.511092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991095 3.8660238 2.4557249 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 144.0457140802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.000791 0.000236 0.022874 Ang= -2.62 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) = 0.112860346193 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000000073 -0.000014597 -0.000003440 2 1 -0.000006128 0.000000105 -0.000014251 3 1 0.000003545 0.000004947 -0.000004129 4 6 -0.000018686 -0.000021025 0.000006339 5 1 0.000003326 -0.000001729 0.000003044 6 6 -0.000004518 0.000017316 -0.000007746 7 1 0.000004256 0.000001212 0.000003237 8 6 -0.000053219 0.000001537 -0.000008669 9 1 -0.000026437 -0.000011998 -0.000006924 10 1 -0.000003264 0.000002349 -0.000018774 11 6 0.000018613 0.000064740 0.000008034 12 1 0.000005968 0.000008452 -0.000002968 13 1 0.000012158 0.000001390 0.000012744 14 6 0.000037244 -0.000038965 0.000022457 15 1 0.000002656 -0.000006455 0.000018023 16 1 0.000024414 -0.000007280 -0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064740 RMS 0.000017950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091600 RMS 0.000014507 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 --- -0.11577 0.00148 0.00712 0.00979 0.01045 Eigenvalues --- 0.01704 0.01884 0.02315 0.02720 0.02869 Eigenvalues --- 0.03010 0.03131 0.03326 0.04094 0.04199 Eigenvalues --- 0.04333 0.04705 0.04906 0.05170 0.06009 Eigenvalues --- 0.06280 0.06332 0.07344 0.09251 0.10754 Eigenvalues --- 0.11015 0.12803 0.13315 0.25772 0.25888 Eigenvalues --- 0.25918 0.26063 0.26613 0.27216 0.27268 Eigenvalues --- 0.27547 0.27903 0.28114 0.40476 0.54444 Eigenvalues --- 0.55228 0.63909 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 R3 1 -0.59731 -0.59126 0.17345 -0.16157 0.15184 D39 D43 R8 D2 D21 1 0.15003 -0.14931 0.14342 -0.13426 0.13020 RFO step: Lambda0=1.084643769D-08 Lambda=-3.41645542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074483 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05152 -0.00001 0.00000 -0.00011 -0.00011 2.05141 R2 2.04461 -0.00001 0.00000 -0.00008 -0.00008 2.04453 R3 2.60759 -0.00001 0.00000 -0.00021 -0.00021 2.60738 R4 3.99357 -0.00001 0.00000 0.00269 0.00269 3.99625 R5 2.05914 0.00000 0.00000 0.00003 0.00003 2.05918 R6 2.66650 0.00002 0.00000 0.00010 0.00010 2.66660 R7 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05917 R8 2.60730 0.00000 0.00000 0.00009 0.00009 2.60739 R9 2.04452 -0.00001 0.00000 0.00001 0.00001 2.04454 R10 2.05139 -0.00002 0.00000 0.00002 0.00002 2.05141 R11 3.99907 -0.00009 0.00000 -0.00286 -0.00286 3.99621 R12 2.04629 -0.00001 0.00000 -0.00010 -0.00010 2.04618 R13 2.04730 -0.00001 0.00000 -0.00010 -0.00010 2.04720 R14 2.61133 -0.00007 0.00000 -0.00018 -0.00018 2.61115 R15 2.04717 -0.00002 0.00000 0.00004 0.00004 2.04720 R16 2.04615 -0.00002 0.00000 0.00004 0.00004 2.04619 A1 1.97850 0.00000 0.00000 0.00013 0.00013 1.97863 A2 2.12496 0.00000 0.00000 0.00023 0.00023 2.12519 A3 1.52654 -0.00001 0.00000 -0.00111 -0.00111 1.52543 A4 2.11100 0.00000 0.00000 0.00014 0.00014 2.11114 A5 1.78103 0.00002 0.00000 0.00023 0.00023 1.78126 A6 1.74442 -0.00001 0.00000 -0.00041 -0.00041 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10670 -0.00001 0.00000 0.00014 0.00014 2.10683 A9 2.06557 0.00000 0.00000 -0.00011 -0.00011 2.06546 A10 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A11 2.10688 0.00000 0.00000 -0.00005 -0.00005 2.10683 A12 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11116 0.00001 0.00000 -0.00003 -0.00003 2.11113 A14 2.12539 0.00000 0.00000 -0.00019 -0.00019 2.12520 A15 1.74344 0.00000 0.00000 0.00055 0.00055 1.74399 A16 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97861 A17 1.78196 -0.00002 0.00000 -0.00059 -0.00059 1.78137 A18 1.52473 -0.00001 0.00000 0.00066 0.00066 1.52539 A19 1.56439 0.00000 0.00000 -0.00042 -0.00042 1.56397 A20 1.57317 -0.00001 0.00000 -0.00104 -0.00104 1.57212 A21 1.91784 0.00001 0.00000 0.00004 0.00004 1.91788 A22 1.99308 0.00000 0.00000 0.00016 0.00016 1.99324 A23 2.10997 0.00000 0.00000 0.00017 0.00017 2.11014 A24 2.10550 0.00000 0.00000 0.00024 0.00024 2.10573 A25 1.91782 0.00001 0.00000 0.00009 0.00009 1.91791 A26 1.57146 -0.00001 0.00000 0.00067 0.00067 1.57212 A27 1.56393 -0.00001 0.00000 0.00007 0.00007 1.56400 A28 2.10585 0.00000 0.00000 -0.00013 -0.00013 2.10572 A29 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A30 1.99340 0.00000 0.00000 -0.00015 -0.00015 1.99325 D1 2.73898 0.00000 0.00000 0.00054 0.00054 2.73952 D2 -0.58499 0.00000 0.00000 0.00071 0.00071 -0.58428 D3 0.01309 -0.00001 0.00000 -0.00094 -0.00094 0.01215 D4 2.97230 -0.00001 0.00000 -0.00076 -0.00076 2.97154 D5 -1.91767 -0.00002 0.00000 -0.00099 -0.00099 -1.91866 D6 1.04155 -0.00002 0.00000 -0.00082 -0.00082 1.04073 D7 -0.92958 0.00000 0.00000 0.00110 0.00110 -0.92848 D8 -2.92266 0.00000 0.00000 0.00093 0.00093 -2.92173 D9 1.21602 0.00000 0.00000 0.00112 0.00112 1.21714 D10 1.04877 0.00000 0.00000 0.00101 0.00101 1.04978 D11 -0.94430 0.00000 0.00000 0.00084 0.00084 -0.94346 D12 -3.08881 0.00000 0.00000 0.00102 0.00102 -3.08778 D13 -3.05547 0.00000 0.00000 0.00109 0.00109 -3.05438 D14 1.23464 0.00000 0.00000 0.00092 0.00092 1.23556 D15 -0.90987 0.00000 0.00000 0.00110 0.00110 -0.90876 D16 -2.96232 0.00000 0.00000 -0.00032 -0.00032 -2.96264 D17 0.00036 0.00000 0.00000 -0.00042 -0.00042 -0.00005 D18 0.00010 0.00000 0.00000 -0.00014 -0.00014 -0.00004 D19 2.96278 -0.00001 0.00000 -0.00024 -0.00024 2.96255 D20 -2.97147 0.00002 0.00000 -0.00015 -0.00015 -2.97162 D21 0.58366 0.00000 0.00000 0.00060 0.00060 0.58426 D22 -1.04019 0.00000 0.00000 -0.00050 -0.00050 -1.04069 D23 -0.01200 0.00001 0.00000 -0.00024 -0.00024 -0.01224 D24 -2.74005 -0.00001 0.00000 0.00050 0.00050 -2.73954 D25 1.91928 0.00000 0.00000 -0.00059 -0.00059 1.91869 D26 0.90807 0.00000 0.00000 0.00085 0.00085 0.90892 D27 -1.23608 0.00000 0.00000 0.00069 0.00069 -1.23539 D28 3.05370 0.00000 0.00000 0.00084 0.00084 3.05455 D29 3.08714 0.00000 0.00000 0.00082 0.00082 3.08796 D30 0.94300 0.00000 0.00000 0.00065 0.00065 0.94364 D31 -1.05041 0.00000 0.00000 0.00080 0.00080 -1.04960 D32 -1.21788 0.00000 0.00000 0.00090 0.00090 -1.21698 D33 2.92116 0.00000 0.00000 0.00073 0.00073 2.92189 D34 0.92775 0.00000 0.00000 0.00089 0.00089 0.92864 D35 0.00094 0.00000 0.00000 -0.00104 -0.00104 -0.00010 D36 1.78861 0.00000 0.00000 -0.00020 -0.00020 1.78841 D37 -1.77936 0.00001 0.00000 -0.00116 -0.00116 -1.78053 D38 1.78174 0.00000 0.00000 -0.00146 -0.00146 1.78028 D39 -2.71378 0.00000 0.00000 -0.00062 -0.00062 -2.71439 D40 0.00143 0.00001 0.00000 -0.00158 -0.00158 -0.00015 D41 -1.78874 0.00000 0.00000 0.00013 0.00013 -1.78860 D42 -0.00106 0.00000 0.00000 0.00098 0.00098 -0.00009 D43 2.71414 0.00001 0.00000 0.00001 0.00001 2.71416 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002423 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-1.654001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054940 -1.455389 0.523735 2 1 0 -0.168784 -1.015010 1.490406 3 1 0 -0.295275 -2.474281 0.424968 4 6 0 1.069862 -0.972929 -0.276842 5 1 0 1.524728 -1.615351 -1.030346 6 6 0 1.385238 0.402416 -0.290284 7 1 0 2.071365 0.768375 -1.053619 8 6 0 0.685261 1.293631 0.496825 9 1 0 0.813578 2.361292 0.377697 10 1 0 0.296080 1.012759 1.470525 11 6 0 -1.574801 -0.351200 -0.248778 12 1 0 -2.212368 -0.767965 0.520806 13 1 0 -1.539803 -0.934840 -1.160777 14 6 0 -1.265952 0.995535 -0.262045 15 1 0 -0.983991 1.488406 -1.184643 16 1 0 -1.655043 1.662789 0.496791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081919 1.811251 0.000000 4 C 1.379767 2.158513 2.147137 0.000000 5 H 2.145002 3.095575 2.483568 1.089669 0.000000 6 C 2.425646 2.755891 3.407506 1.411105 2.153726 7 H 3.391038 3.830247 4.278087 2.153724 2.445711 8 C 2.820486 2.654510 3.894070 2.425649 3.391038 9 H 3.894086 3.688167 4.961306 3.407511 4.278085 10 H 2.654489 2.080467 3.688136 2.755900 3.830261 11 C 2.114726 2.332872 2.568773 2.716906 3.437443 12 H 2.369229 2.275389 2.568257 3.383975 4.134009 13 H 2.377342 2.985782 2.536397 2.755566 3.141888 14 C 2.892963 2.883948 3.667946 3.054684 3.898065 15 H 3.558632 3.753338 4.332213 3.331754 3.993844 16 H 3.556375 3.219759 4.355397 3.869189 4.815527 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145007 0.000000 9 H 2.147135 2.483562 1.081922 0.000000 10 H 2.158525 3.095588 1.085561 1.811247 0.000000 11 C 3.054749 3.898172 2.892970 3.668029 2.883849 12 H 3.869164 4.815550 3.556264 4.355350 3.219512 13 H 3.331948 3.994116 3.558742 4.332412 3.753313 14 C 2.716872 3.437423 2.114705 2.568852 2.332818 15 H 2.755449 3.141785 2.377325 2.536550 2.985756 16 H 3.383982 4.133990 2.369241 2.568303 2.275429 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381760 2.149068 2.146873 0.000000 15 H 2.146870 3.083614 2.486287 1.083333 0.000000 16 H 2.149061 2.493943 3.083584 1.082798 1.818775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379476 1.410290 0.509722 2 1 0 -0.064077 1.040262 1.480310 3 1 0 -0.265594 2.480676 0.400852 4 6 0 -1.260125 0.705694 -0.285112 5 1 0 -1.846186 1.223057 -1.044221 6 6 0 -1.260306 -0.705410 -0.285080 7 1 0 -1.846532 -1.222654 -1.044142 8 6 0 -0.379792 -1.410196 0.509742 9 1 0 -0.266254 -2.480631 0.400952 10 1 0 -0.064230 -1.040205 1.480294 11 6 0 1.456561 0.690711 -0.253980 12 1 0 1.984098 1.246688 0.510898 13 1 0 1.293060 1.243053 -1.171471 14 6 0 1.456350 -0.691048 -0.254054 15 1 0 1.292599 -1.243234 -1.171598 16 1 0 1.983840 -1.247255 0.510696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991612 3.8662281 2.4556919 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 144.0472305658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000154 -0.000028 -0.003902 Ang= 0.45 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) = 0.112860180679 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.000008353 0.000001773 -0.000002886 2 1 -0.000001224 -0.000000248 -0.000000440 3 1 0.000002963 -0.000002265 0.000001268 4 6 0.000002894 0.000002348 -0.000002209 5 1 0.000000661 -0.000000035 0.000000482 6 6 -0.000001488 -0.000001625 -0.000000270 7 1 0.000000586 0.000000240 0.000000616 8 6 -0.000002891 -0.000001612 -0.000001001 9 1 -0.000000770 -0.000000817 -0.000000959 10 1 0.000000941 0.000000707 -0.000000632 11 6 0.000006767 -0.000004902 0.000003955 12 1 -0.000003798 0.000001882 -0.000000510 13 1 0.000001795 -0.000000834 0.000000436 14 6 0.000002198 0.000005367 0.000001344 15 1 -0.000001346 0.000000424 0.000000736 16 1 0.000001066 -0.000000403 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008353 RMS 0.000002444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004269 RMS 0.000001185 Search for a saddle point. Step number 4 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 4 ITU= 0 0 0 0 Eigenvalues --- -0.11508 0.00165 0.00704 0.00980 0.01046 Eigenvalues --- 0.01707 0.01882 0.02314 0.02716 0.02870 Eigenvalues --- 0.03012 0.03132 0.03320 0.04090 0.04196 Eigenvalues --- 0.04328 0.04705 0.04907 0.05172 0.06009 Eigenvalues --- 0.06262 0.06330 0.07328 0.09252 0.10752 Eigenvalues --- 0.11015 0.12801 0.13315 0.25772 0.25888 Eigenvalues --- 0.25918 0.26063 0.26613 0.27216 0.27269 Eigenvalues --- 0.27547 0.27903 0.28114 0.40474 0.54444 Eigenvalues --- 0.55227 0.63909 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 R3 1 -0.59480 -0.59302 0.17425 -0.16197 0.15193 D43 D39 R8 D2 D21 1 -0.15029 0.14918 0.14364 -0.13331 0.13116 RFO step: Lambda0=3.752387776D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99625 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 3.99621 0.00000 0.00000 0.00004 0.00004 3.99626 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.12519 0.00000 0.00000 0.00001 0.00001 2.12520 A3 1.52543 0.00000 0.00000 -0.00005 -0.00005 1.52538 A4 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A5 1.78126 0.00000 0.00000 0.00007 0.00007 1.78133 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.78137 0.00000 0.00000 -0.00003 -0.00003 1.78135 A18 1.52539 0.00000 0.00000 -0.00002 -0.00002 1.52537 A19 1.56397 0.00000 0.00000 0.00003 0.00003 1.56400 A20 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57209 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57209 A27 1.56400 0.00000 0.00000 0.00000 0.00000 1.56400 A28 2.10572 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 2.73952 0.00000 0.00000 0.00001 0.00001 2.73953 D2 -0.58428 0.00000 0.00000 0.00002 0.00002 -0.58426 D3 0.01215 0.00000 0.00000 0.00004 0.00004 0.01218 D4 2.97154 0.00000 0.00000 0.00005 0.00005 2.97158 D5 -1.91866 0.00000 0.00000 -0.00004 -0.00004 -1.91870 D6 1.04073 0.00000 0.00000 -0.00003 -0.00003 1.04070 D7 -0.92848 0.00000 0.00000 -0.00005 -0.00005 -0.92854 D8 -2.92173 0.00000 0.00000 -0.00005 -0.00005 -2.92178 D9 1.21714 0.00000 0.00000 -0.00005 -0.00005 1.21709 D10 1.04978 0.00000 0.00000 -0.00007 -0.00007 1.04971 D11 -0.94346 0.00000 0.00000 -0.00007 -0.00007 -0.94353 D12 -3.08778 0.00000 0.00000 -0.00006 -0.00006 -3.08785 D13 -3.05438 0.00000 0.00000 -0.00006 -0.00006 -3.05444 D14 1.23556 0.00000 0.00000 -0.00006 -0.00006 1.23550 D15 -0.90876 0.00000 0.00000 -0.00006 -0.00006 -0.90882 D16 -2.96264 0.00000 0.00000 0.00002 0.00002 -2.96262 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D18 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D19 2.96255 0.00000 0.00000 0.00006 0.00006 2.96260 D20 -2.97162 0.00000 0.00000 0.00002 0.00002 -2.97159 D21 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D22 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D23 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D24 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D25 1.91869 0.00000 0.00000 0.00003 0.00003 1.91871 D26 0.90892 0.00000 0.00000 -0.00009 -0.00009 0.90883 D27 -1.23539 0.00000 0.00000 -0.00009 -0.00009 -1.23548 D28 3.05455 0.00000 0.00000 -0.00009 -0.00009 3.05445 D29 3.08796 0.00000 0.00000 -0.00010 -0.00010 3.08786 D30 0.94364 0.00000 0.00000 -0.00010 -0.00010 0.94355 D31 -1.04960 0.00000 0.00000 -0.00010 -0.00010 -1.04970 D32 -1.21698 0.00000 0.00000 -0.00010 -0.00010 -1.21708 D33 2.92189 0.00000 0.00000 -0.00010 -0.00010 2.92179 D34 0.92864 0.00000 0.00000 -0.00010 -0.00010 0.92855 D35 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D36 1.78841 0.00000 0.00000 0.00005 0.00005 1.78847 D37 -1.78053 0.00000 0.00000 0.00010 0.00010 -1.78043 D38 1.78028 0.00000 0.00000 0.00014 0.00014 1.78041 D39 -2.71439 0.00000 0.00000 0.00010 0.00010 -2.71430 D40 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00001 D41 -1.78860 0.00000 0.00000 0.00012 0.00012 -1.78848 D42 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D43 2.71416 0.00000 0.00000 0.00012 0.00012 2.71428 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-8.659699D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! 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) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -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) 113.3669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7644 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4008 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9596 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0588 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9243 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1411 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.342 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7125 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1412 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9588 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7649 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9232 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0651 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.3987 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6089 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0761 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8864 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2045 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6496 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.888 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0761 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6106 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6491 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9014 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2047 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9628 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4766 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.696 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2566 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9312 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6294 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.1982 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4027 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7368 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.148 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0565 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9169 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0033 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7922 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0683 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7469 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0031 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0024 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7415 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2612 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4758 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6272 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.7013 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9643 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9327 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0775 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7827 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.0126 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.9271 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.0669 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.1378 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -69.7277 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 167.4121 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 53.2074 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0058 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4686 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0167 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0023 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5233 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0086 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4794 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.005 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054940 -1.455389 0.523735 2 1 0 -0.168784 -1.015010 1.490406 3 1 0 -0.295275 -2.474281 0.424968 4 6 0 1.069862 -0.972929 -0.276842 5 1 0 1.524728 -1.615351 -1.030346 6 6 0 1.385238 0.402416 -0.290284 7 1 0 2.071365 0.768375 -1.053619 8 6 0 0.685261 1.293631 0.496825 9 1 0 0.813578 2.361292 0.377697 10 1 0 0.296080 1.012759 1.470525 11 6 0 -1.574801 -0.351200 -0.248778 12 1 0 -2.212368 -0.767965 0.520806 13 1 0 -1.539803 -0.934840 -1.160777 14 6 0 -1.265952 0.995535 -0.262045 15 1 0 -0.983991 1.488406 -1.184643 16 1 0 -1.655043 1.662789 0.496791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081919 1.811251 0.000000 4 C 1.379767 2.158513 2.147137 0.000000 5 H 2.145002 3.095575 2.483568 1.089669 0.000000 6 C 2.425646 2.755891 3.407506 1.411105 2.153726 7 H 3.391038 3.830247 4.278087 2.153724 2.445711 8 C 2.820486 2.654510 3.894070 2.425649 3.391038 9 H 3.894086 3.688167 4.961306 3.407511 4.278085 10 H 2.654489 2.080467 3.688136 2.755900 3.830261 11 C 2.114726 2.332872 2.568773 2.716906 3.437443 12 H 2.369229 2.275389 2.568257 3.383975 4.134009 13 H 2.377342 2.985782 2.536397 2.755566 3.141888 14 C 2.892963 2.883948 3.667946 3.054684 3.898065 15 H 3.558632 3.753338 4.332213 3.331754 3.993844 16 H 3.556375 3.219759 4.355397 3.869189 4.815527 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145007 0.000000 9 H 2.147135 2.483562 1.081922 0.000000 10 H 2.158525 3.095588 1.085561 1.811247 0.000000 11 C 3.054749 3.898172 2.892970 3.668029 2.883849 12 H 3.869164 4.815550 3.556264 4.355350 3.219512 13 H 3.331948 3.994116 3.558742 4.332412 3.753313 14 C 2.716872 3.437423 2.114705 2.568852 2.332818 15 H 2.755449 3.141785 2.377325 2.536550 2.985756 16 H 3.383982 4.133990 2.369241 2.568303 2.275429 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381760 2.149068 2.146873 0.000000 15 H 2.146870 3.083614 2.486287 1.083333 0.000000 16 H 2.149061 2.493943 3.083584 1.082798 1.818775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379476 1.410290 0.509722 2 1 0 -0.064077 1.040262 1.480310 3 1 0 -0.265594 2.480676 0.400852 4 6 0 -1.260125 0.705694 -0.285112 5 1 0 -1.846186 1.223057 -1.044221 6 6 0 -1.260306 -0.705410 -0.285080 7 1 0 -1.846532 -1.222654 -1.044142 8 6 0 -0.379792 -1.410196 0.509742 9 1 0 -0.266254 -2.480631 0.400952 10 1 0 -0.064230 -1.040205 1.480294 11 6 0 1.456561 0.690711 -0.253980 12 1 0 1.984098 1.246688 0.510898 13 1 0 1.293060 1.243053 -1.171471 14 6 0 1.456350 -0.691048 -0.254054 15 1 0 1.292599 -1.243234 -1.171598 16 1 0 1.983840 -1.247255 0.510696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991612 3.8662281 2.4556919 ********************************************************************** 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 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268435 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153910 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153903 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 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 0.856144 0.000000 0.000000 0.000000 14 C 0.000000 4.280319 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268435 2 H 0.149204 3 H 0.134659 4 C -0.153910 5 H 0.137504 6 C -0.153903 7 H 0.137503 8 C -0.268441 9 H 0.134659 10 H 0.149205 11 C -0.280335 12 H 0.137448 13 H 0.143856 14 C -0.280319 15 H 0.143855 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015428 4 C -0.016406 6 C -0.016400 8 C 0.015423 11 C 0.000969 14 C 0.000986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440472305658D+02 E-N=-2.461444527541D+02 KE=-2.102707065202D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C6H10|EGN14|22-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.0549404877,-1.4553885907,0.52373 5067|H,-0.1687835259,-1.0150103159,1.4904062439|H,-0.2952753441,-2.474 2813771,0.424967519|C,1.0698619754,-0.972928621,-0.2768421714|H,1.5247 283184,-1.6153512832,-1.0303462293|C,1.3852379275,0.4024162305,-0.2902 838237|H,2.0713651271,0.7683748049,-1.0536193254|C,0.6852614982,1.2936 314381,0.4968246746|H,0.8135776874,2.3612921417,0.3776969388|H,0.29608 04465,1.0127593087,1.4705250049|C,-1.574801357,-0.3511997343,-0.248777 8342|H,-2.2123680949,-0.76796468,0.5208060551|H,-1.5398029184,-0.93484 04698,-1.1607767962|C,-1.2659515053,0.9955354766,-0.2620448873|H,-0.98 39905634,1.4884064545,-1.1846428689|H,-1.6550431593,1.6627892172,0.496 7914329||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.496e-0 09|RMSF=2.444e-006|Dipole=-0.2038355,0.0473121,0.0579133|PG=C01 [X(C6H 10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 21:57:11 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0549404877,-1.4553885907,0.523735067 H,0,-0.1687835259,-1.0150103159,1.4904062439 H,0,-0.2952753441,-2.4742813771,0.424967519 C,0,1.0698619754,-0.972928621,-0.2768421714 H,0,1.5247283184,-1.6153512832,-1.0303462293 C,0,1.3852379275,0.4024162305,-0.2902838237 H,0,2.0713651271,0.7683748049,-1.0536193254 C,0,0.6852614982,1.2936314381,0.4968246746 H,0,0.8135776874,2.3612921417,0.3776969388 H,0,0.2960804465,1.0127593087,1.4705250049 C,0,-1.574801357,-0.3511997343,-0.2487778342 H,0,-2.2123680949,-0.76796468,0.5208060551 H,0,-1.5398029184,-0.9348404698,-1.1607767962 C,0,-1.2659515053,0.9955354766,-0.2620448873 H,0,-0.9839905634,1.4884064545,-1.1846428689 H,0,-1.6550431593,1.6627892172,0.4967914329 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 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) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 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) 113.3669 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7644 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.4008 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9596 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0588 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9243 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1411 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7126 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3421 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.342 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7125 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1412 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9588 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7649 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9232 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0651 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.3987 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.6089 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0761 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8864 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2045 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9024 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6496 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.888 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0761 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6106 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6491 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9014 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2047 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9628 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4766 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.696 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2566 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -109.9312 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 59.6294 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -53.1982 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.4027 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 69.7368 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 60.148 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -54.0565 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -176.9169 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -175.0033 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 70.7922 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -52.0683 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7469 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0031 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0024 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7415 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2612 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.4758 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6272 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.7013 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.9643 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.9327 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0775 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.7827 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 175.0126 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.9271 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.0669 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.1378 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -69.7277 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 167.4121 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 53.2074 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.0058 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.4686 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.0167 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.0023 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5233 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0086 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4794 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.005 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5097 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 0.054940 -1.455389 0.523735 2 1 0 -0.168784 -1.015010 1.490406 3 1 0 -0.295275 -2.474281 0.424968 4 6 0 1.069862 -0.972929 -0.276842 5 1 0 1.524728 -1.615351 -1.030346 6 6 0 1.385238 0.402416 -0.290284 7 1 0 2.071365 0.768375 -1.053619 8 6 0 0.685261 1.293631 0.496825 9 1 0 0.813578 2.361292 0.377697 10 1 0 0.296080 1.012759 1.470525 11 6 0 -1.574801 -0.351200 -0.248778 12 1 0 -2.212368 -0.767965 0.520806 13 1 0 -1.539803 -0.934840 -1.160777 14 6 0 -1.265952 0.995535 -0.262045 15 1 0 -0.983991 1.488406 -1.184643 16 1 0 -1.655043 1.662789 0.496791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081919 1.811251 0.000000 4 C 1.379767 2.158513 2.147137 0.000000 5 H 2.145002 3.095575 2.483568 1.089669 0.000000 6 C 2.425646 2.755891 3.407506 1.411105 2.153726 7 H 3.391038 3.830247 4.278087 2.153724 2.445711 8 C 2.820486 2.654510 3.894070 2.425649 3.391038 9 H 3.894086 3.688167 4.961306 3.407511 4.278085 10 H 2.654489 2.080467 3.688136 2.755900 3.830261 11 C 2.114726 2.332872 2.568773 2.716906 3.437443 12 H 2.369229 2.275389 2.568257 3.383975 4.134009 13 H 2.377342 2.985782 2.536397 2.755566 3.141888 14 C 2.892963 2.883948 3.667946 3.054684 3.898065 15 H 3.558632 3.753338 4.332213 3.331754 3.993844 16 H 3.556375 3.219759 4.355397 3.869189 4.815527 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379772 2.145007 0.000000 9 H 2.147135 2.483562 1.081922 0.000000 10 H 2.158525 3.095588 1.085561 1.811247 0.000000 11 C 3.054749 3.898172 2.892970 3.668029 2.883849 12 H 3.869164 4.815550 3.556264 4.355350 3.219512 13 H 3.331948 3.994116 3.558742 4.332412 3.753313 14 C 2.716872 3.437423 2.114705 2.568852 2.332818 15 H 2.755449 3.141785 2.377325 2.536550 2.985756 16 H 3.383982 4.133990 2.369241 2.568303 2.275429 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.083330 1.818767 0.000000 14 C 1.381760 2.149068 2.146873 0.000000 15 H 2.146870 3.083614 2.486287 1.083333 0.000000 16 H 2.149061 2.493943 3.083584 1.082798 1.818775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379476 1.410290 0.509722 2 1 0 -0.064077 1.040262 1.480310 3 1 0 -0.265594 2.480676 0.400852 4 6 0 -1.260125 0.705694 -0.285112 5 1 0 -1.846186 1.223057 -1.044221 6 6 0 -1.260306 -0.705410 -0.285080 7 1 0 -1.846532 -1.222654 -1.044142 8 6 0 -0.379792 -1.410196 0.509742 9 1 0 -0.266254 -2.480631 0.400952 10 1 0 -0.064230 -1.040205 1.480294 11 6 0 1.456561 0.690711 -0.253980 12 1 0 1.984098 1.246688 0.510898 13 1 0 1.293060 1.243053 -1.171471 14 6 0 1.456350 -0.691048 -0.254054 15 1 0 1.292599 -1.243234 -1.171598 16 1 0 1.983840 -1.247255 0.510696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991612 3.8662281 2.4556919 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 144.0472305658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3_CompLabs\Exercise1\Retty\reaction_TS.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) = 0.112860180679 A.U. after 2 cycles NFock= 1 Conv=0.17D-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=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268435 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153910 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153903 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 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 0.856144 0.000000 0.000000 0.000000 14 C 0.000000 4.280319 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268435 2 H 0.149204 3 H 0.134659 4 C -0.153910 5 H 0.137504 6 C -0.153903 7 H 0.137503 8 C -0.268441 9 H 0.134659 10 H 0.149205 11 C -0.280335 12 H 0.137448 13 H 0.143856 14 C -0.280319 15 H 0.143855 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015428 4 C -0.016406 6 C -0.016400 8 C 0.015423 11 C 0.000969 14 C 0.000986 APT charges: 1 1 C -0.219721 2 H 0.122226 3 H 0.154922 4 C -0.194381 5 H 0.154273 6 C -0.194364 7 H 0.154274 8 C -0.219737 9 H 0.154925 10 H 0.122225 11 C -0.303770 12 H 0.150694 13 H 0.135706 14 C -0.303741 15 H 0.135697 16 H 0.150696 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057427 4 C -0.040108 6 C -0.040089 8 C 0.057414 11 C -0.017370 14 C -0.017348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440472305658D+02 E-N=-2.461444527540D+02 KE=-2.102707065213D+01 Exact polarizability: 62.762 0.001 67.155 6.713 -0.001 33.560 Approx polarizability: 52.479 0.002 60.149 7.642 -0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7721 -2.0991 -0.9914 -0.1735 -0.0063 2.9553 Low frequencies --- 4.0068 145.0689 200.5315 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131382 4.9021319 3.6311373 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7721 145.0689 200.5315 Red. masses -- 6.8316 2.0454 4.7273 Frc consts -- 3.6232 0.0254 0.1120 IR Inten -- 15.7317 0.5779 2.1965 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 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 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 0.10 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3254 355.0813 406.8774 Red. masses -- 2.6565 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2563 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 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 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 -0.11 -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 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 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 -- 467.4463 592.4251 662.0243 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5573 3.2339 5.9981 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 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.05 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 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 10 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9572 796.7934 863.1700 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7702 0.0022 9.0541 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 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 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 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 10 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 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 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9664 924.2055 927.0311 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9090 26.7701 0.8800 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 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -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 -0.19 -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 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 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 -- 954.6945 973.5323 1035.6167 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4568 2.0773 0.7643 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 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 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 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 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 0.20 -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 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8474 1092.2934 1092.6752 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1475 111.4062 2.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 2 1 0.15 0.31 0.10 0.34 -0.05 -0.11 -0.32 0.13 0.15 3 1 -0.39 -0.05 -0.28 0.26 -0.04 -0.15 -0.32 0.03 0.09 4 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 5 1 -0.04 0.20 0.06 0.00 0.06 0.00 0.00 0.08 0.04 6 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 7 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 8 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 9 1 0.39 -0.05 0.28 0.25 0.04 -0.15 0.33 0.03 -0.10 10 1 -0.15 0.31 -0.10 0.32 0.05 -0.11 0.33 0.14 -0.15 11 6 -0.03 0.00 0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.31 -0.08 -0.16 -0.26 0.09 0.13 13 1 0.20 -0.04 -0.05 0.37 -0.08 -0.11 -0.34 0.01 0.07 14 6 0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 -0.20 -0.04 0.05 0.36 0.08 -0.11 0.35 0.01 -0.07 16 1 -0.13 -0.02 0.08 0.30 0.07 -0.16 0.27 0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4211 1176.4487 1247.8493 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3244 3.2346 0.8773 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 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 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 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 10 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0819 1306.1336 1324.1640 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3240 23.8872 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 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 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 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 10 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2366 1388.7111 1443.9736 Red. masses -- 1.1035 2.1699 3.9005 Frc consts -- 1.1470 2.4655 4.7917 IR Inten -- 9.6710 15.5364 1.3763 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 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 3 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 -0.05 -0.21 -0.04 5 1 0.06 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 -0.06 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 10 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8986 1609.7210 2704.6721 Red. masses -- 8.9514 7.0482 1.0872 Frc consts -- 13.6012 10.7605 4.6858 IR Inten -- 1.6005 0.1672 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 10 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7029 2711.7422 2735.7978 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4496 10.0107 86.9615 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 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 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 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 10 1 0.18 0.16 0.53 -0.16 -0.16 -0.49 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0787 2758.4335 2762.5897 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8852 90.7732 28.1799 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 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 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 0.02 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 10 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7501 2771.6688 2774.1341 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0899 24.7574 140.8970 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 -0.01 -0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 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 -0.04 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 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 10 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 410.24666 466.79636 734.92168 X 0.99964 0.00006 0.02685 Y -0.00006 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86623 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.5 (Joules/Mol) 81.09356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.81 510.88 585.41 (Kelvin) 672.55 852.37 952.50 1025.79 1146.41 1241.91 1291.97 1329.72 1333.79 1373.59 1400.69 1490.02 1507.62 1571.56 1572.11 1629.30 1692.65 1795.37 1867.65 1879.23 1905.17 1911.03 1998.04 2077.55 2310.53 2316.03 3891.42 3897.21 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 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 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129047D-45 -45.889251 -105.663906 Total V=0 0.357003D+14 13.552672 31.206180 Vib (Bot) 0.328774D-58 -58.483102 -134.662319 Vib (Bot) 1 0.139970D+01 0.146035 0.336259 Vib (Bot) 2 0.994132D+00 -0.002556 -0.005885 Vib (Bot) 3 0.708827D+00 -0.149460 -0.344143 Vib (Bot) 4 0.517876D+00 -0.285774 -0.658019 Vib (Bot) 5 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 6 0.361617D+00 -0.441751 -1.017169 Vib (Bot) 7 0.254010D+00 -0.595149 -1.370382 Vib (V=0) 0.909539D+01 0.958821 2.207768 Vib (V=0) 1 0.198633D+01 0.298050 0.686286 Vib (V=0) 2 0.161279D+01 0.207577 0.477965 Vib (V=0) 3 0.136743D+01 0.135905 0.312934 Vib (V=0) 4 0.121986D+01 0.086309 0.198735 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128053 11.807779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008353 0.000001773 -0.000002886 2 1 -0.000001224 -0.000000248 -0.000000440 3 1 0.000002963 -0.000002265 0.000001268 4 6 0.000002894 0.000002349 -0.000002209 5 1 0.000000661 -0.000000035 0.000000482 6 6 -0.000001488 -0.000001626 -0.000000270 7 1 0.000000586 0.000000240 0.000000617 8 6 -0.000002892 -0.000001611 -0.000001001 9 1 -0.000000770 -0.000000817 -0.000000958 10 1 0.000000941 0.000000707 -0.000000632 11 6 0.000006767 -0.000004902 0.000003955 12 1 -0.000003798 0.000001882 -0.000000511 13 1 0.000001795 -0.000000834 0.000000436 14 6 0.000002199 0.000005367 0.000001344 15 1 -0.000001346 0.000000424 0.000000736 16 1 0.000001066 -0.000000403 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008353 RMS 0.000002444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004270 RMS 0.000001185 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 --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56160 Eigenvalues --- 0.56702 0.64385 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 -0.59267 -0.59264 0.16022 -0.15735 -0.15619 D39 D21 D2 R8 R3 1 0.15618 0.13973 -0.13972 0.13641 0.13640 Angle between quadratic step and forces= 71.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99625 0.00000 0.00000 0.00001 0.00001 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 3.99621 0.00000 0.00000 0.00005 0.00005 3.99626 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61115 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A3 1.52543 0.00000 0.00000 -0.00006 -0.00006 1.52537 A4 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A5 1.78126 0.00000 0.00000 0.00008 0.00008 1.78134 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.78137 0.00000 0.00000 -0.00003 -0.00003 1.78134 A18 1.52539 0.00000 0.00000 -0.00002 -0.00002 1.52537 A19 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A20 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11014 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.57212 0.00000 0.00000 -0.00004 -0.00004 1.57209 A27 1.56400 0.00000 0.00000 0.00001 0.00001 1.56401 A28 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 2.73952 0.00000 0.00000 0.00001 0.00001 2.73953 D2 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D3 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D4 2.97154 0.00000 0.00000 0.00006 0.00006 2.97159 D5 -1.91866 0.00000 0.00000 -0.00005 -0.00005 -1.91871 D6 1.04073 0.00000 0.00000 -0.00004 -0.00004 1.04069 D7 -0.92848 0.00000 0.00000 -0.00005 -0.00005 -0.92854 D8 -2.92173 0.00000 0.00000 -0.00006 -0.00006 -2.92179 D9 1.21714 0.00000 0.00000 -0.00005 -0.00005 1.21709 D10 1.04978 0.00000 0.00000 -0.00007 -0.00007 1.04971 D11 -0.94346 0.00000 0.00000 -0.00008 -0.00008 -0.94354 D12 -3.08778 0.00000 0.00000 -0.00007 -0.00007 -3.08785 D13 -3.05438 0.00000 0.00000 -0.00006 -0.00006 -3.05445 D14 1.23556 0.00000 0.00000 -0.00006 -0.00006 1.23549 D15 -0.90876 0.00000 0.00000 -0.00006 -0.00006 -0.90882 D16 -2.96264 0.00000 0.00000 0.00003 0.00003 -2.96261 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 2.96255 0.00000 0.00000 0.00007 0.00007 2.96261 D20 -2.97162 0.00000 0.00000 0.00002 0.00002 -2.97159 D21 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D22 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D23 -0.01224 0.00000 0.00000 0.00005 0.00005 -0.01219 D24 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D25 1.91869 0.00000 0.00000 0.00003 0.00003 1.91871 D26 0.90892 0.00000 0.00000 -0.00010 -0.00010 0.90882 D27 -1.23539 0.00000 0.00000 -0.00010 -0.00010 -1.23549 D28 3.05455 0.00000 0.00000 -0.00010 -0.00010 3.05445 D29 3.08796 0.00000 0.00000 -0.00011 -0.00011 3.08785 D30 0.94364 0.00000 0.00000 -0.00011 -0.00011 0.94354 D31 -1.04960 0.00000 0.00000 -0.00011 -0.00011 -1.04971 D32 -1.21698 0.00000 0.00000 -0.00011 -0.00011 -1.21709 D33 2.92189 0.00000 0.00000 -0.00011 -0.00011 2.92179 D34 0.92864 0.00000 0.00000 -0.00011 -0.00011 0.92854 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D36 1.78841 0.00000 0.00000 0.00005 0.00005 1.78847 D37 -1.78053 0.00000 0.00000 0.00010 0.00010 -1.78043 D38 1.78028 0.00000 0.00000 0.00015 0.00015 1.78043 D39 -2.71439 0.00000 0.00000 0.00010 0.00010 -2.71429 D40 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D41 -1.78860 0.00000 0.00000 0.00013 0.00013 -1.78847 D42 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D43 2.71416 0.00000 0.00000 0.00013 0.00013 2.71429 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-9.988269D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! 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) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -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) 113.3669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7644 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4008 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9596 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0588 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9243 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1411 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.342 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7125 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1412 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9588 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7649 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9232 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0651 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.3987 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.6089 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0761 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8864 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2045 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9024 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6496 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.888 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.0761 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6106 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6491 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9014 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2047 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9628 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4766 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.696 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2566 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -109.9312 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 59.6294 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -53.1982 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -167.4027 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 69.7368 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 60.148 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -54.0565 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -176.9169 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -175.0033 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 70.7922 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -52.0683 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7469 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0031 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0024 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7415 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2612 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4758 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6272 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.7013 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9643 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.9327 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0775 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.7827 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 175.0126 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.9271 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.0669 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.1378 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -69.7277 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 167.4121 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 53.2074 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0058 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.4686 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.0167 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.0023 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5233 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0086 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.4794 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.005 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|EGN14|22-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0549404877,-1.4553885907,0.523735067|H,-0.1687 835259,-1.0150103159,1.4904062439|H,-0.2952753441,-2.4742813771,0.4249 67519|C,1.0698619754,-0.972928621,-0.2768421714|H,1.5247283184,-1.6153 512832,-1.0303462293|C,1.3852379275,0.4024162305,-0.2902838237|H,2.071 3651271,0.7683748049,-1.0536193254|C,0.6852614982,1.2936314381,0.49682 46746|H,0.8135776874,2.3612921417,0.3776969388|H,0.2960804465,1.012759 3087,1.4705250049|C,-1.574801357,-0.3511997343,-0.2487778342|H,-2.2123 680949,-0.76796468,0.5208060551|H,-1.5398029184,-0.9348404698,-1.16077 67962|C,-1.2659515053,0.9955354766,-0.2620448873|H,-0.9839905634,1.488 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00000059,-0.00000024,-0.00000062,0.00000289,0.00000161,0.00000100,0.00 000077,0.00000082,0.00000096,-0.00000094,-0.00000071,0.00000063,-0.000 00677,0.00000490,-0.00000396,0.00000380,-0.00000188,0.00000051,-0.0000 0179,0.00000083,-0.00000044,-0.00000220,-0.00000537,-0.00000134,0.0000 0135,-0.00000042,-0.00000074,-0.00000107,0.00000040,-0.00000007|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier 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 Nov 22 21:57:16 2016.