Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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 16-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\Dielas-Alder\ts_guess_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-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=700000,71=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 -0.48314 0.9446 -1.15258 H -1.46103 0.27909 -1.10914 H -0.45566 1.47772 -2.11171 C 0.17982 1.38554 -0.08093 H 0.7775 2.31289 -0.14754 C 0.1998 0.71603 1.25059 H 0.81001 1.2229 2.02023 C -0.44257 -0.41501 1.5514 H -1.33918 -0.85894 1.02507 H -0.38572 -0.86645 2.55034 C 0.28426 -0.89269 -1.29072 H 1.13044 -0.24434 -1.58307 H -0.46919 -1.37617 -2.08201 C 0.30166 -1.47563 -0.13137 H -0.43887 -2.36319 -0.03122 H 1.12194 -1.28145 0.54936 Add virtual bond connecting atoms C11 and C1 Dist= 3.77D+00. Add virtual bond connecting atoms C11 and H2 Dist= 3.99D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.87D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.01D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1837 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9959 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.05 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.11 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1305 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1238 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.1 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1054 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1948 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.2978 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1602 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0152 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.5057 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.3843 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.9068 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 112.1467 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 94.5014 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 99.7103 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 88.2384 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 119.8189 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 125.1261 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 115.0538 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 115.0538 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 125.1261 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 119.8189 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 127.5453 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 121.9068 calculate D2E/DX2 analytically ! ! A17 A(6,8,14) 94.3559 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 107.6547 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 119.8369 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 100.1292 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.9045 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 109.282 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 76.1199 calculate D2E/DX2 analytically ! ! A24 A(2,11,14) 100.583 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 123.0194 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 119.3065 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 114.7285 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 118.6077 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 95.1623 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 71.2154 calculate D2E/DX2 analytically ! ! A31 A(9,14,11) 110.4609 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 71.2413 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 101.1235 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 114.3414 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 119.3998 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 124.4765 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -153.3479 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 27.0609 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.5912 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 123.8534 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -55.7377 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) 94.2063 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -85.3848 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,13) -61.6719 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,14) 176.7863 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,13) 167.8934 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,14) 46.3516 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 179.6085 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -179.6085 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -22.1115 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 179.5912 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,14) 50.1557 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 158.2973 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,14) -129.4355 calculate D2E/DX2 analytically ! ! D23 D(6,8,14,11) -45.6668 calculate D2E/DX2 analytically ! ! D24 D(6,8,14,15) -167.0442 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,16) 68.2319 calculate D2E/DX2 analytically ! ! D26 D(10,8,14,11) -176.5683 calculate D2E/DX2 analytically ! ! D27 D(10,8,14,15) 62.0543 calculate D2E/DX2 analytically ! ! D28 D(10,8,14,16) -62.6696 calculate D2E/DX2 analytically ! ! D29 D(1,11,14,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(1,11,14,9) 33.0536 calculate D2E/DX2 analytically ! ! D31 D(1,11,14,15) 111.0521 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,16) -83.4714 calculate D2E/DX2 analytically ! ! D33 D(2,11,14,8) -33.0536 calculate D2E/DX2 analytically ! ! D34 D(2,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,15) 77.9985 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,16) -116.525 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,8) 86.2944 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) 119.3481 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -162.6535 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 2.823 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -112.5306 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,9) -79.4769 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) -1.4785 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 163.9981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483136 0.944595 -1.152579 2 1 0 -1.461028 0.279093 -1.109137 3 1 0 -0.455656 1.477716 -2.111712 4 6 0 0.179821 1.385544 -0.080926 5 1 0 0.777496 2.312890 -0.147538 6 6 0 0.199795 0.716033 1.250592 7 1 0 0.810015 1.222896 2.020231 8 6 0 -0.442573 -0.415014 1.551399 9 1 0 -1.339176 -0.858940 1.025070 10 1 0 -0.385719 -0.866448 2.550340 11 6 0 0.284265 -0.892691 -1.290722 12 1 0 1.130436 -0.244339 -1.583069 13 1 0 -0.469191 -1.376171 -2.082013 14 6 0 0.301657 -1.475633 -0.131372 15 1 0 -0.438868 -2.363191 -0.031224 16 1 0 1.121945 -1.281448 0.549362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.183662 0.000000 3 H 1.097683 1.858125 0.000000 4 C 1.335061 2.230210 2.129887 0.000000 5 H 2.114599 3.173640 2.464986 1.105270 0.000000 6 C 2.508758 2.918488 3.509254 1.490498 2.199649 7 H 3.437501 3.980119 4.328950 2.199649 2.426595 8 C 3.026826 2.932147 4.123224 2.508758 3.437501 9 H 2.954268 2.421737 4.009984 2.927164 3.989463 10 H 4.123224 3.982502 5.218690 3.509254 4.328950 11 C 1.995898 2.110000 2.615404 2.581641 3.438880 12 H 2.050000 2.685941 2.400131 2.411768 2.953767 13 H 2.500000 2.161048 2.854075 3.471691 4.348057 14 C 2.741582 2.672480 3.635594 2.864215 3.818323 15 H 3.492971 3.031233 4.368213 3.799771 4.833094 16 H 3.229265 3.443495 4.145253 2.897880 3.677442 6 7 8 9 10 6 C 0.000000 7 H 1.105270 0.000000 8 C 1.335061 2.114599 0.000000 9 H 2.213556 3.153317 1.130482 0.000000 10 H 2.129887 2.464986 1.097683 1.798772 0.000000 11 C 3.008887 3.964156 2.972224 2.828355 3.899144 12 H 3.133375 3.903744 3.511178 3.644051 4.446439 13 H 3.991380 5.021944 3.758485 3.267777 4.661060 14 C 2.592991 3.488536 2.123796 2.100000 2.834638 15 H 3.395962 4.316039 2.510000 2.046724 2.984549 16 H 2.309115 2.921043 2.050000 2.542032 2.539525 11 12 13 14 15 11 C 0.000000 12 H 1.105365 0.000000 13 H 1.194818 2.022077 0.000000 14 C 1.297773 2.076146 2.099785 0.000000 15 H 2.066791 3.059489 2.276151 1.160244 0.000000 16 H 2.058822 2.371271 3.076494 1.083503 1.985796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072282 1.036889 0.471497 2 1 0 -1.075868 0.376341 1.453698 3 1 0 -1.987226 1.642747 0.444603 4 6 0 0.027119 1.388940 -0.199148 5 1 0 0.029813 2.314786 -0.802825 6 6 0 1.302490 0.617862 -0.220415 7 1 0 2.106172 1.059438 -0.837447 8 6 0 1.517675 -0.528976 0.428311 9 1 0 0.962861 -0.924868 1.330220 10 1 0 2.478239 -1.057033 0.370144 11 6 0 -1.356498 -0.789014 -0.282762 12 1 0 -1.601747 -0.125372 -1.132035 13 1 0 -2.179247 -1.204671 0.477438 14 6 0 -0.246035 -1.460390 -0.301278 15 1 0 -0.211502 -2.348254 0.444825 16 1 0 0.443691 -1.324985 -1.125853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581423 4.0170093 2.4495277 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0321735945 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(RAM1) = 0.173274161968 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0081 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=1.73D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.18D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.55D-04 Max=6.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.36D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.56D-06 Max=1.83D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.99D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.48D-08 Max=8.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.60D-08 Max=1.43D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.43D-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 -- -1.37885 -1.17950 -1.13950 -0.87060 -0.78789 Alpha occ. eigenvalues -- -0.67676 -0.61040 -0.60653 -0.54121 -0.50977 Alpha occ. eigenvalues -- -0.49584 -0.45924 -0.45029 -0.42765 -0.41535 Alpha occ. eigenvalues -- -0.33331 -0.31532 Alpha virt. eigenvalues -- 0.02494 0.04586 0.11065 0.14171 0.14363 Alpha virt. eigenvalues -- 0.14503 0.15397 0.15708 0.16991 0.18024 Alpha virt. eigenvalues -- 0.18833 0.19092 0.20949 0.21238 0.21356 Alpha virt. eigenvalues -- 0.22051 0.22602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156280 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887308 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879207 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156879 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 0.879280 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.180715 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883526 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.228098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872468 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 0.892198 0.000000 0.000000 0.000000 14 C 0.000000 4.241490 0.000000 0.000000 15 H 0.000000 0.000000 0.893435 0.000000 16 H 0.000000 0.000000 0.000000 0.869124 Mulliken charges: 1 1 C -0.156280 2 H 0.112692 3 H 0.105043 4 C -0.188248 5 H 0.120793 6 C -0.156879 7 H 0.120720 8 C -0.180715 9 H 0.116474 10 H 0.103215 11 C -0.228098 12 H 0.127532 13 H 0.107802 14 C -0.241490 15 H 0.106565 16 H 0.130876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061455 4 C -0.067455 6 C -0.036159 8 C 0.038974 11 C 0.007235 14 C -0.004049 APT charges: 1 1 C -0.156280 2 H 0.112692 3 H 0.105043 4 C -0.188248 5 H 0.120793 6 C -0.156879 7 H 0.120720 8 C -0.180715 9 H 0.116474 10 H 0.103215 11 C -0.228098 12 H 0.127532 13 H 0.107802 14 C -0.241490 15 H 0.106565 16 H 0.130876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061455 4 C -0.067455 6 C -0.036159 8 C 0.038974 11 C 0.007235 14 C -0.004049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2558 Y= -0.2708 Z= 0.3776 Tot= 0.5304 N-N= 1.430321735945D+02 E-N=-2.419454776901D+02 KE=-2.137631863482D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.451 -5.710 52.761 -7.164 -12.309 25.872 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 -0.078045373 -0.001753212 -0.009628611 2 1 0.030352367 0.027025095 0.004651711 3 1 0.005881567 -0.001343053 -0.002546492 4 6 0.006489899 -0.001065791 0.077983902 5 1 0.003695790 -0.005285270 0.000618790 6 6 -0.000065448 0.056207284 -0.047014370 7 1 0.003138488 -0.002349403 -0.004416123 8 6 -0.053861010 -0.000581721 0.019679647 9 1 0.008738230 0.015488658 0.005106926 10 1 0.009148937 -0.002953739 0.001433068 11 6 -0.008066388 -0.009336562 -0.111872873 12 1 0.003469745 -0.012126417 -0.016708713 13 1 0.034219711 0.028675984 0.022730013 14 6 -0.005905593 -0.092834266 0.042093619 15 1 0.026018619 0.021214136 0.010452560 16 1 0.014790458 -0.018981723 0.007436946 ------------------------------------------------------------------- Cartesian Forces: Max 0.111872873 RMS 0.032631545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094321809 RMS 0.016368393 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04072 0.00386 0.00645 0.00860 0.01142 Eigenvalues --- 0.01460 0.01595 0.01803 0.01939 0.02018 Eigenvalues --- 0.02197 0.02555 0.02853 0.03240 0.03496 Eigenvalues --- 0.03976 0.04465 0.05623 0.06367 0.07044 Eigenvalues --- 0.07422 0.08401 0.08828 0.09627 0.11268 Eigenvalues --- 0.11847 0.13677 0.14367 0.19723 0.23481 Eigenvalues --- 0.25589 0.27381 0.29582 0.32261 0.35395 Eigenvalues --- 0.36416 0.36633 0.37491 0.38023 0.71717 Eigenvalues --- 0.72833 0.88013 Eigenvectors required to have negative eigenvalues: R4 R13 D2 A3 D17 1 -0.50194 -0.38024 0.24323 0.22728 -0.22151 A22 D1 D39 D38 D37 1 0.21047 0.19468 0.19006 0.18654 0.18561 RFO step: Lambda0=2.992120541D-03 Lambda=-7.37433458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.04007079 RMS(Int)= 0.00134878 Iteration 2 RMS(Cart)= 0.00123718 RMS(Int)= 0.00061051 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00061050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23680 -0.03513 0.00000 -0.07448 -0.07455 2.16225 R2 2.07432 0.00172 0.00000 0.00247 0.00247 2.07679 R3 2.52290 0.03673 0.00000 0.03865 0.03838 2.56128 R4 3.77170 0.02375 0.00000 -0.01222 -0.01199 3.75971 R5 3.87394 0.02666 0.00000 0.08129 0.08086 3.95480 R6 3.98732 0.00504 0.00000 0.04574 0.04573 4.03305 R7 2.08866 -0.00247 0.00000 -0.00217 -0.00217 2.08649 R8 2.81663 -0.05210 0.00000 -0.10121 -0.10161 2.71502 R9 2.08866 -0.00242 0.00000 -0.00127 -0.00127 2.08738 R10 2.52290 0.02807 0.00000 0.03032 0.03012 2.55302 R11 2.13630 -0.01407 0.00000 -0.02746 -0.02870 2.10760 R12 2.07432 0.00299 0.00000 0.00141 0.00141 2.07573 R13 4.01339 0.03631 0.00000 0.01879 0.01859 4.03199 R14 3.96842 0.00940 0.00000 0.06326 0.06452 4.03295 R15 2.08884 -0.00782 0.00000 -0.01057 -0.01028 2.07855 R16 2.25788 -0.04824 0.00000 -0.09177 -0.09177 2.16611 R17 2.45244 0.09432 0.00000 0.06949 0.06989 2.52233 R18 2.19254 -0.03193 0.00000 -0.05862 -0.05862 2.13393 R19 2.04752 0.01247 0.00000 0.01463 0.01463 2.06215 A1 1.90267 0.00346 0.00000 0.02641 0.02652 1.92920 A2 2.17303 -0.00415 0.00000 -0.02670 -0.02742 2.14561 A3 1.90912 -0.00749 0.00000 0.03415 0.03458 1.94370 A4 2.12768 -0.00176 0.00000 -0.01416 -0.01443 2.11325 A5 1.95733 -0.01000 0.00000 -0.03728 -0.03722 1.92011 A6 1.64936 -0.01043 0.00000 -0.03792 -0.03775 1.61161 A7 1.74027 0.01412 0.00000 0.02930 0.02963 1.76990 A8 1.54005 0.02111 0.00000 0.03149 0.03187 1.57192 A9 2.09123 -0.00013 0.00000 -0.00220 -0.00218 2.08906 A10 2.18386 0.00465 0.00000 -0.01997 -0.02016 2.16370 A11 2.00807 -0.00451 0.00000 0.02205 0.02204 2.03011 A12 2.00807 -0.00368 0.00000 0.02042 0.02039 2.02845 A13 2.18386 0.00324 0.00000 -0.01725 -0.01737 2.16649 A14 2.09123 0.00044 0.00000 -0.00331 -0.00336 2.08787 A15 2.22609 -0.00052 0.00000 -0.02789 -0.02849 2.19759 A16 2.12768 -0.00186 0.00000 -0.00522 -0.00555 2.12213 A17 1.64682 0.01615 0.00000 0.03729 0.03836 1.68518 A18 1.87893 0.00329 0.00000 0.02973 0.03068 1.90961 A19 2.09155 -0.01383 0.00000 -0.06795 -0.06831 2.02324 A20 1.74758 -0.00682 0.00000 -0.02757 -0.02722 1.72037 A21 1.93565 -0.00873 0.00000 -0.00036 -0.00082 1.93483 A22 1.90733 -0.00748 0.00000 0.02723 0.02694 1.93427 A23 1.32854 0.00406 0.00000 0.01297 0.01259 1.34113 A24 1.75550 -0.00276 0.00000 -0.01462 -0.01350 1.74200 A25 2.14709 -0.01460 0.00000 -0.03834 -0.03825 2.10885 A26 2.08229 0.00456 0.00000 0.00770 0.00752 2.08981 A27 2.00239 0.01242 0.00000 0.02085 0.02058 2.02297 A28 2.07009 -0.02496 0.00000 -0.05993 -0.05966 2.01044 A29 1.66090 -0.00139 0.00000 -0.00741 -0.00631 1.65459 A30 1.24294 0.01625 0.00000 0.06603 0.06619 1.30913 A31 1.92791 -0.01786 0.00000 -0.07448 -0.07320 1.85471 A32 1.24339 0.00606 0.00000 0.02598 0.02714 1.27053 A33 1.76494 0.00816 0.00000 0.05631 0.05601 1.82094 A34 1.99563 0.01569 0.00000 0.03252 0.03185 2.02748 A35 2.08392 -0.00255 0.00000 0.00036 0.00194 2.08586 A36 2.17253 -0.01247 0.00000 -0.03782 -0.03866 2.13386 D1 -2.67643 0.00253 0.00000 0.02769 0.02756 -2.64887 D2 0.47230 0.00117 0.00000 0.04875 0.04853 0.52084 D3 0.00000 -0.00340 0.00000 -0.00566 -0.00545 -0.00545 D4 -3.13446 -0.00476 0.00000 0.01540 0.01553 -3.11893 D5 2.16165 -0.00562 0.00000 -0.03885 -0.03853 2.12312 D6 -0.97281 -0.00698 0.00000 -0.01779 -0.01755 -0.99036 D7 1.64421 -0.00258 0.00000 -0.03096 -0.03052 1.61369 D8 -1.49025 -0.00394 0.00000 -0.00990 -0.00954 -1.49979 D9 -1.07638 0.00171 0.00000 0.00771 0.00781 -1.06857 D10 3.08550 -0.00500 0.00000 -0.00091 -0.00058 3.08492 D11 2.93029 -0.00003 0.00000 0.02638 0.02683 2.95712 D12 0.80899 -0.00674 0.00000 0.01776 0.01844 0.82743 D13 3.13476 0.00160 0.00000 -0.02623 -0.02610 3.10866 D14 0.00000 0.00215 0.00000 -0.00393 -0.00353 -0.00353 D15 0.00000 0.00028 0.00000 -0.00599 -0.00568 -0.00568 D16 -3.13476 0.00083 0.00000 0.01632 0.01688 -3.11787 D17 -0.38592 0.00383 0.00000 -0.03958 -0.03891 -0.42483 D18 3.13446 -0.00011 0.00000 -0.03355 -0.03351 3.10094 D19 0.87538 0.00535 0.00000 0.02740 0.02713 0.90251 D20 2.76281 0.00442 0.00000 -0.01637 -0.01570 2.74710 D21 0.00000 0.00049 0.00000 -0.01034 -0.01031 -0.01031 D22 -2.25908 0.00595 0.00000 0.05061 0.05034 -2.20874 D23 -0.79704 0.00549 0.00000 -0.01551 -0.01492 -0.81196 D24 -2.91547 -0.00175 0.00000 -0.02379 -0.02416 -2.93963 D25 1.19087 0.01307 0.00000 0.02215 0.02087 1.21174 D26 -3.08170 0.00285 0.00000 0.00112 0.00170 -3.07999 D27 1.08305 -0.00439 0.00000 -0.00716 -0.00753 1.07552 D28 -1.09379 0.01043 0.00000 0.03878 0.03750 -1.05629 D29 0.00000 0.00039 0.00000 -0.00092 -0.00176 -0.00176 D30 0.57689 -0.01140 0.00000 -0.03797 -0.03669 0.54020 D31 1.93822 -0.00690 0.00000 -0.02777 -0.02850 1.90973 D32 -1.45685 -0.00602 0.00000 -0.05311 -0.05340 -1.51025 D33 -0.57689 0.01178 0.00000 0.03152 0.03061 -0.54628 D34 0.00000 -0.00001 0.00000 -0.00553 -0.00432 -0.00432 D35 1.36133 0.00449 0.00000 0.00467 0.00388 1.36521 D36 -2.03375 0.00537 0.00000 -0.02067 -0.02103 -2.05477 D37 1.50612 0.00268 0.00000 0.05904 0.05857 1.56469 D38 2.08302 -0.00912 0.00000 0.02199 0.02364 2.10666 D39 -2.83884 -0.00461 0.00000 0.03219 0.03183 -2.80701 D40 0.04927 -0.00373 0.00000 0.00686 0.00693 0.05620 D41 -1.96403 0.00718 0.00000 0.02134 0.02068 -1.94335 D42 -1.38713 -0.00461 0.00000 -0.01571 -0.01425 -1.40138 D43 -0.02580 -0.00010 0.00000 -0.00551 -0.00605 -0.03186 D44 2.86231 0.00077 0.00000 -0.03084 -0.03096 2.83135 Item Value Threshold Converged? Maximum Force 0.094322 0.000450 NO RMS Force 0.016368 0.000300 NO Maximum Displacement 0.163296 0.001800 NO RMS Displacement 0.040186 0.001200 NO Predicted change in Energy=-3.195448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501618 0.922578 -1.125710 2 1 0 -1.460276 0.304071 -1.038244 3 1 0 -0.466140 1.444034 -2.092461 4 6 0 0.168448 1.399570 -0.048433 5 1 0 0.764999 2.324068 -0.140691 6 6 0 0.187116 0.754941 1.235424 7 1 0 0.801578 1.238658 2.015543 8 6 0 -0.463080 -0.395740 1.515396 9 1 0 -1.359816 -0.787315 0.980215 10 1 0 -0.389648 -0.872699 2.502141 11 6 0 0.284045 -0.896558 -1.304030 12 1 0 1.139331 -0.279802 -1.616967 13 1 0 -0.446688 -1.323162 -2.077299 14 6 0 0.313478 -1.519287 -0.123810 15 1 0 -0.405721 -2.380603 0.002829 16 1 0 1.164075 -1.367860 0.542798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.144214 0.000000 3 H 1.098991 1.843690 0.000000 4 C 1.355373 2.198314 2.140732 0.000000 5 H 2.130436 3.136533 2.469732 1.104121 0.000000 6 C 2.465240 2.843720 3.460695 1.436726 2.165595 7 H 3.415508 3.913445 4.304066 2.164889 2.414290 8 C 2.952099 2.829348 4.049865 2.463235 3.412940 9 H 2.845200 2.296823 3.901143 2.859402 3.930901 10 H 4.049304 3.881412 5.146210 3.461229 4.305473 11 C 1.989553 2.134200 2.581234 2.619559 3.457905 12 H 2.092789 2.726497 2.403173 2.494636 3.016564 13 H 2.439649 2.180570 2.767305 3.450791 4.303595 14 C 2.762407 2.703152 3.642069 2.923430 3.869824 15 H 3.491962 3.066495 4.361391 3.823873 4.850270 16 H 3.287029 3.490310 4.184368 2.999916 3.775812 6 7 8 9 10 6 C 0.000000 7 H 1.104596 0.000000 8 C 1.351001 2.126208 0.000000 9 H 2.199246 3.138167 1.115296 0.000000 10 H 2.141598 2.472575 1.098430 1.806869 0.000000 11 C 3.030786 3.980772 2.959422 2.816379 3.865406 12 H 3.180179 3.951573 3.520350 3.639871 4.433549 13 H 3.961609 4.987228 3.710504 3.235634 4.601895 14 C 2.652470 3.524391 2.133635 2.134144 2.794295 15 H 3.420874 4.313657 2.496164 2.098606 2.919006 16 H 2.437306 3.015678 2.130399 2.626479 2.549169 11 12 13 14 15 11 C 0.000000 12 H 1.099924 0.000000 13 H 1.146258 1.953448 0.000000 14 C 1.334757 2.108998 2.105335 0.000000 15 H 2.094289 3.069900 2.333836 1.129225 0.000000 16 H 2.099369 2.418485 3.075949 1.091244 1.944602 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 -0.775686 1.236885 0.475071 2 1 0 -0.868544 0.639885 1.446768 3 1 0 -1.534055 2.031361 0.436774 4 6 0 0.385424 1.344041 -0.215855 5 1 0 0.574226 2.240236 -0.832515 6 6 0 1.406304 0.333234 -0.231855 7 1 0 2.287855 0.539869 -0.864549 8 6 0 1.326844 -0.835108 0.441842 9 1 0 0.711218 -1.024694 1.352307 10 1 0 2.116245 -1.595530 0.370055 11 6 0 -1.520773 -0.452034 -0.267034 12 1 0 -1.641172 0.215083 -1.133227 13 1 0 -2.376272 -0.604305 0.480523 14 6 0 -0.591824 -1.410125 -0.293321 15 1 0 -0.726418 -2.254593 0.444179 16 1 0 0.075186 -1.488670 -1.153403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476619 4.0115258 2.4536559 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0186334490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993056 0.005900 -0.002771 0.117464 Ang= 13.51 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(RAM1) = 0.141474283167 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0066 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 -0.051115977 -0.001152946 -0.003630031 2 1 0.014139198 0.016838447 0.003570793 3 1 0.005399106 -0.001684094 -0.001869030 4 6 0.002376427 0.005317427 0.040840371 5 1 0.003500358 -0.003624862 -0.000861390 6 6 -0.000716032 0.032237204 -0.021116275 7 1 0.002978995 -0.002466830 -0.002243883 8 6 -0.035663160 -0.001842287 0.010490665 9 1 0.001538865 0.011598983 0.002937858 10 1 0.007872378 -0.002455271 -0.000077734 11 6 -0.003261075 -0.004217024 -0.058825075 12 1 0.006699583 -0.009903774 -0.012373799 13 1 0.019640494 0.015733874 0.010607773 14 6 0.001910603 -0.050217974 0.022908661 15 1 0.015552398 0.010633715 0.007231993 16 1 0.009147839 -0.014794588 0.002409102 ------------------------------------------------------------------- Cartesian Forces: Max 0.058825075 RMS 0.018421091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052573527 RMS 0.009342144 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04510 0.00386 0.00648 0.00860 0.01174 Eigenvalues --- 0.01479 0.01597 0.01803 0.01943 0.02026 Eigenvalues --- 0.02234 0.02579 0.02858 0.03248 0.03479 Eigenvalues --- 0.03980 0.04462 0.05628 0.06358 0.07032 Eigenvalues --- 0.07428 0.08401 0.08774 0.09613 0.11310 Eigenvalues --- 0.11844 0.13695 0.14308 0.19848 0.23919 Eigenvalues --- 0.25619 0.27510 0.29571 0.32655 0.35394 Eigenvalues --- 0.36432 0.36637 0.37765 0.38037 0.71696 Eigenvalues --- 0.72843 0.87572 Eigenvectors required to have negative eigenvalues: R4 R13 D2 A3 D17 1 -0.49032 -0.37601 0.24297 0.22896 -0.22310 A22 D39 D1 D37 D38 1 0.21068 0.19285 0.19232 0.19146 0.19055 RFO step: Lambda0=1.180802080D-04 Lambda=-3.58893272D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.03614105 RMS(Int)= 0.00104875 Iteration 2 RMS(Cart)= 0.00097251 RMS(Int)= 0.00051624 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16225 -0.01988 0.00000 -0.05099 -0.05143 2.11082 R2 2.07679 0.00102 0.00000 0.00077 0.00077 2.07756 R3 2.56128 0.02175 0.00000 0.02028 0.01990 2.58119 R4 3.75971 0.01477 0.00000 0.07372 0.07395 3.83366 R5 3.95480 0.01853 0.00000 0.12883 0.12863 4.08343 R6 4.03305 0.00621 0.00000 0.09481 0.09480 4.12785 R7 2.08649 -0.00107 0.00000 -0.00201 -0.00201 2.08448 R8 2.71502 -0.02448 0.00000 -0.03979 -0.04026 2.67476 R9 2.08738 -0.00101 0.00000 -0.00162 -0.00162 2.08577 R10 2.55302 0.01741 0.00000 0.01860 0.01847 2.57149 R11 2.10760 -0.00816 0.00000 -0.01990 -0.02060 2.08700 R12 2.07573 0.00152 0.00000 -0.00045 -0.00045 2.07528 R13 4.03199 0.02169 0.00000 0.04850 0.04821 4.08020 R14 4.03295 0.00907 0.00000 0.10651 0.10764 4.14059 R15 2.07855 -0.00357 0.00000 -0.00477 -0.00464 2.07392 R16 2.16611 -0.02553 0.00000 -0.05402 -0.05402 2.11209 R17 2.52233 0.05257 0.00000 0.04079 0.04125 2.56358 R18 2.13393 -0.01721 0.00000 -0.03598 -0.03598 2.09794 R19 2.06215 0.00655 0.00000 0.00835 0.00835 2.07050 A1 1.92920 0.00351 0.00000 0.03026 0.03093 1.96012 A2 2.14561 -0.00338 0.00000 -0.01823 -0.01850 2.12711 A3 1.94370 -0.00299 0.00000 0.01111 0.01133 1.95502 A4 2.11325 -0.00160 0.00000 -0.00690 -0.00736 2.10589 A5 1.92011 -0.00657 0.00000 -0.04151 -0.04144 1.87867 A6 1.61161 -0.00681 0.00000 -0.03828 -0.03828 1.57334 A7 1.76990 0.00814 0.00000 0.00655 0.00661 1.77651 A8 1.57192 0.01164 0.00000 0.01221 0.01225 1.58417 A9 2.08906 -0.00012 0.00000 0.00137 0.00146 2.09051 A10 2.16370 0.00101 0.00000 -0.01838 -0.01878 2.14492 A11 2.03011 -0.00090 0.00000 0.01643 0.01645 2.04656 A12 2.02845 -0.00072 0.00000 0.01514 0.01508 2.04353 A13 2.16649 0.00068 0.00000 -0.01620 -0.01633 2.15015 A14 2.08787 0.00000 0.00000 0.00040 0.00030 2.08817 A15 2.19759 -0.00222 0.00000 -0.03195 -0.03203 2.16557 A16 2.12213 -0.00130 0.00000 -0.00329 -0.00423 2.11790 A17 1.68518 0.00995 0.00000 0.02221 0.02252 1.70770 A18 1.90961 0.00409 0.00000 0.03916 0.04037 1.94997 A19 2.02324 -0.01000 0.00000 -0.07535 -0.07556 1.94768 A20 1.72037 -0.00471 0.00000 -0.03316 -0.03270 1.68766 A21 1.93483 -0.00425 0.00000 -0.00529 -0.00534 1.92949 A22 1.93427 -0.00315 0.00000 0.01022 0.01029 1.94456 A23 1.34113 0.00233 0.00000 0.00696 0.00657 1.34770 A24 1.74200 -0.00171 0.00000 -0.01253 -0.01196 1.73004 A25 2.10885 -0.00924 0.00000 -0.03958 -0.03939 2.06946 A26 2.08981 0.00301 0.00000 0.01106 0.01125 2.10106 A27 2.02297 0.00735 0.00000 0.02665 0.02628 2.04925 A28 2.01044 -0.01417 0.00000 -0.04425 -0.04405 1.96638 A29 1.65459 -0.00114 0.00000 -0.01994 -0.01896 1.63562 A30 1.30913 0.01068 0.00000 0.05704 0.05712 1.36625 A31 1.85471 -0.01188 0.00000 -0.06420 -0.06256 1.79215 A32 1.27053 0.00451 0.00000 0.01984 0.02059 1.29113 A33 1.82094 0.00629 0.00000 0.04581 0.04538 1.86632 A34 2.02748 0.00923 0.00000 0.03175 0.03087 2.05835 A35 2.08586 -0.00023 0.00000 0.00933 0.01052 2.09638 A36 2.13386 -0.00873 0.00000 -0.04328 -0.04345 2.09041 D1 -2.64887 0.00113 0.00000 -0.01622 -0.01606 -2.66493 D2 0.52084 0.00173 0.00000 0.00954 0.00968 0.53051 D3 -0.00545 -0.00153 0.00000 0.00458 0.00473 -0.00072 D4 -3.11893 -0.00092 0.00000 0.03034 0.03047 -3.08846 D5 2.12312 -0.00437 0.00000 -0.04893 -0.04834 2.07478 D6 -0.99036 -0.00376 0.00000 -0.02317 -0.02260 -1.01296 D7 1.61369 -0.00250 0.00000 -0.03298 -0.03273 1.58096 D8 -1.49979 -0.00189 0.00000 -0.00722 -0.00699 -1.50678 D9 -1.06857 0.00143 0.00000 0.00662 0.00724 -1.06132 D10 3.08492 -0.00268 0.00000 -0.00375 -0.00322 3.08170 D11 2.95712 0.00184 0.00000 0.03397 0.03415 2.99127 D12 0.82743 -0.00226 0.00000 0.02360 0.02369 0.85111 D13 3.10866 -0.00050 0.00000 -0.02900 -0.02878 3.07988 D14 -0.00353 0.00116 0.00000 -0.00310 -0.00250 -0.00603 D15 -0.00568 0.00007 0.00000 -0.00384 -0.00344 -0.00913 D16 -3.11787 0.00173 0.00000 0.02206 0.02283 -3.09504 D17 -0.42483 0.00079 0.00000 -0.01857 -0.01798 -0.44281 D18 3.10094 -0.00201 0.00000 -0.04035 -0.04059 3.06036 D19 0.90251 0.00350 0.00000 0.04179 0.04147 0.94398 D20 2.74710 0.00252 0.00000 0.00794 0.00871 2.75582 D21 -0.01031 -0.00029 0.00000 -0.01384 -0.01389 -0.02420 D22 -2.20874 0.00522 0.00000 0.06830 0.06817 -2.14057 D23 -0.81196 0.00179 0.00000 -0.02848 -0.02813 -0.84009 D24 -2.93963 -0.00279 0.00000 -0.03629 -0.03677 -2.97641 D25 1.21174 0.00670 0.00000 0.00730 0.00673 1.21847 D26 -3.07999 0.00171 0.00000 0.00136 0.00126 -3.07873 D27 1.07552 -0.00287 0.00000 -0.00645 -0.00738 1.06814 D28 -1.05629 0.00662 0.00000 0.03714 0.03613 -1.02017 D29 -0.00176 0.00016 0.00000 0.00230 0.00195 0.00018 D30 0.54020 -0.00655 0.00000 -0.03308 -0.03208 0.50812 D31 1.90973 -0.00486 0.00000 -0.03273 -0.03311 1.87661 D32 -1.51025 -0.00524 0.00000 -0.04807 -0.04810 -1.55836 D33 -0.54628 0.00703 0.00000 0.03613 0.03520 -0.51108 D34 -0.00432 0.00033 0.00000 0.00075 0.00117 -0.00315 D35 1.36521 0.00201 0.00000 0.00110 0.00014 1.36535 D36 -2.05477 0.00163 0.00000 -0.01424 -0.01485 -2.06962 D37 1.56469 0.00333 0.00000 0.04552 0.04519 1.60988 D38 2.10666 -0.00337 0.00000 0.01014 0.01116 2.11782 D39 -2.80701 -0.00169 0.00000 0.01049 0.01013 -2.79688 D40 0.05620 -0.00206 0.00000 -0.00485 -0.00486 0.05134 D41 -1.94335 0.00456 0.00000 0.03176 0.03142 -1.91193 D42 -1.40138 -0.00215 0.00000 -0.00362 -0.00261 -1.40399 D43 -0.03186 -0.00046 0.00000 -0.00327 -0.00364 -0.03550 D44 2.83135 -0.00084 0.00000 -0.01861 -0.01863 2.81272 Item Value Threshold Converged? Maximum Force 0.052574 0.000450 NO RMS Force 0.009342 0.000300 NO Maximum Displacement 0.142685 0.001800 NO RMS Displacement 0.036356 0.001200 NO Predicted change in Energy=-1.723612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533631 0.926518 -1.102347 2 1 0 -1.469359 0.329188 -0.978663 3 1 0 -0.484416 1.427368 -2.079796 4 6 0 0.152669 1.422163 -0.030422 5 1 0 0.763444 2.333537 -0.144822 6 6 0 0.173575 0.781946 1.231760 7 1 0 0.807516 1.233947 2.014100 8 6 0 -0.491480 -0.376693 1.490532 9 1 0 -1.388128 -0.711810 0.939710 10 1 0 -0.394055 -0.887553 2.457773 11 6 0 0.296558 -0.912669 -1.311504 12 1 0 1.151850 -0.311685 -1.645773 13 1 0 -0.421629 -1.293362 -2.078618 14 6 0 0.334935 -1.556373 -0.117979 15 1 0 -0.370026 -2.399082 0.041330 16 1 0 1.202257 -1.440547 0.541419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116999 0.000000 3 H 1.099399 1.840816 0.000000 4 C 1.365905 2.173644 2.146121 0.000000 5 H 2.139851 3.114179 2.474353 1.103058 0.000000 6 C 2.443174 2.791091 3.437430 1.415421 2.156469 7 H 3.406675 3.867736 4.297265 2.155069 2.423218 8 C 2.902268 2.747989 4.000241 2.442153 3.405079 9 H 2.753957 2.184132 3.809225 2.805183 3.883247 10 H 3.998099 3.800767 5.094758 3.438722 4.299852 11 C 2.028686 2.184366 2.583789 2.667080 3.480946 12 H 2.160857 2.779656 2.426942 2.571760 3.066091 13 H 2.427656 2.222680 2.721454 3.449492 4.277658 14 C 2.808582 2.748016 3.663709 2.985391 3.913533 15 H 3.520565 3.113259 4.376526 3.857495 4.870019 16 H 3.364264 3.546850 4.235631 3.102216 3.860983 6 7 8 9 10 6 C 0.000000 7 H 1.103741 0.000000 8 C 1.360774 2.134403 0.000000 9 H 2.180714 3.124282 1.104394 0.000000 10 H 2.147682 2.478181 1.098192 1.823069 0.000000 11 C 3.058600 3.991076 2.959676 2.818950 3.832105 12 H 3.230053 3.987758 3.541351 3.646411 4.422730 13 H 3.952186 4.964719 3.685647 3.222209 4.554590 14 C 2.704730 3.543301 2.159147 2.191105 2.759211 15 H 3.439704 4.298527 2.490983 2.165758 2.850350 16 H 2.544451 3.078559 2.213899 2.720255 2.554688 11 12 13 14 15 11 C 0.000000 12 H 1.097470 0.000000 13 H 1.117669 1.904437 0.000000 14 C 1.356587 2.133249 2.117940 0.000000 15 H 2.117527 3.085393 2.391540 1.110184 0.000000 16 H 2.128913 2.461845 3.085979 1.095660 1.908128 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 -0.394183 1.394889 0.485910 2 1 0 -0.583458 0.855705 1.445671 3 1 0 -0.937994 2.348666 0.428826 4 6 0 0.747502 1.199667 -0.238064 5 1 0 1.128856 2.005569 -0.887547 6 6 0 1.450157 -0.028980 -0.249007 7 1 0 2.327936 -0.100012 -0.914366 8 6 0 1.055864 -1.119077 0.463683 9 1 0 0.445399 -1.069892 1.382703 10 1 0 1.580186 -2.079925 0.374897 11 6 0 -1.608357 -0.050482 -0.257227 12 1 0 -1.590008 0.609815 -1.133647 13 1 0 -2.431172 0.074214 0.488837 14 6 0 -0.965625 -1.244837 -0.284434 15 1 0 -1.268295 -2.015298 0.455357 16 1 0 -0.383597 -1.535927 -1.165898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253166 3.9340374 2.4361865 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 142.6854565909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991181 0.007054 -0.005039 0.132235 Ang= 15.23 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(RAM1) = 0.124383463984 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029769609 0.006404663 0.000421492 2 1 0.003070875 0.007673805 0.002142477 3 1 0.004009947 -0.001727324 -0.001206686 4 6 -0.000290418 0.006294853 0.016508903 5 1 0.003040273 -0.002714692 -0.001081643 6 6 -0.001293158 0.015101365 -0.005212469 7 1 0.002495231 -0.002049296 -0.001404993 8 6 -0.020509051 0.001263204 0.006807018 9 1 -0.002325358 0.006543467 0.001306529 10 1 0.005299430 -0.001733687 -0.000628400 11 6 0.003295611 -0.007536859 -0.024534285 12 1 0.006492770 -0.006773617 -0.007733300 13 1 0.008204466 0.007599866 0.003009455 14 6 0.006281873 -0.022775803 0.006925957 15 1 0.007102531 0.004033628 0.004812013 16 1 0.004894589 -0.009603573 -0.000132068 ------------------------------------------------------------------- Cartesian Forces: Max 0.029769609 RMS 0.009053039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023359027 RMS 0.004650458 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04402 0.00385 0.00650 0.00866 0.01268 Eigenvalues --- 0.01393 0.01594 0.01802 0.01952 0.02043 Eigenvalues --- 0.02293 0.02517 0.02849 0.03242 0.03470 Eigenvalues --- 0.03990 0.04454 0.05559 0.06313 0.07002 Eigenvalues --- 0.07449 0.08395 0.08695 0.09581 0.11330 Eigenvalues --- 0.11827 0.13497 0.14132 0.19971 0.24137 Eigenvalues --- 0.25647 0.27630 0.29563 0.32795 0.35392 Eigenvalues --- 0.36437 0.36634 0.37859 0.38053 0.71653 Eigenvalues --- 0.72812 0.87449 Eigenvectors required to have negative eigenvalues: R4 R13 D2 A3 D17 1 -0.51595 -0.37752 0.24796 0.22547 -0.21517 D1 A22 D39 D38 D37 1 0.20741 0.20419 0.19298 0.18761 0.18028 RFO step: Lambda0=9.387857221D-04 Lambda=-1.74613215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03536808 RMS(Int)= 0.00101204 Iteration 2 RMS(Cart)= 0.00093666 RMS(Int)= 0.00045033 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00045033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11082 -0.00779 0.00000 -0.01243 -0.01253 2.09829 R2 2.07756 0.00047 0.00000 -0.00036 -0.00036 2.07720 R3 2.58119 0.01046 0.00000 0.01572 0.01546 2.59665 R4 3.83366 0.01077 0.00000 0.04007 0.04030 3.87396 R5 4.08343 0.01248 0.00000 0.14481 0.14441 4.22784 R6 4.12785 0.00623 0.00000 0.11414 0.11401 4.24186 R7 2.08448 -0.00045 0.00000 -0.00253 -0.00253 2.08195 R8 2.67476 -0.00794 0.00000 -0.01174 -0.01207 2.66268 R9 2.08577 -0.00040 0.00000 -0.00260 -0.00260 2.08317 R10 2.57149 0.00863 0.00000 0.01616 0.01606 2.58755 R11 2.08700 -0.00308 0.00000 -0.00588 -0.00591 2.08109 R12 2.07528 0.00072 0.00000 -0.00056 -0.00056 2.07472 R13 4.08020 0.01358 0.00000 -0.00208 -0.00227 4.07792 R14 4.14059 0.00754 0.00000 0.12912 0.12976 4.27035 R15 2.07392 -0.00096 0.00000 -0.00040 -0.00007 2.07385 R16 2.11209 -0.00993 0.00000 -0.01144 -0.01144 2.10065 R17 2.56358 0.02336 0.00000 0.02692 0.02725 2.59083 R18 2.09794 -0.00688 0.00000 -0.01132 -0.01132 2.08663 R19 2.07050 0.00278 0.00000 0.00463 0.00463 2.07512 A1 1.96012 0.00236 0.00000 0.01913 0.01977 1.97989 A2 2.12711 -0.00163 0.00000 -0.01177 -0.01185 2.11526 A3 1.95502 -0.00197 0.00000 0.02881 0.02873 1.98375 A4 2.10589 -0.00091 0.00000 -0.00406 -0.00476 2.10113 A5 1.87867 -0.00398 0.00000 -0.04606 -0.04613 1.83254 A6 1.57334 -0.00397 0.00000 -0.04192 -0.04198 1.53136 A7 1.77651 0.00413 0.00000 -0.00070 -0.00079 1.77572 A8 1.58417 0.00572 0.00000 0.00325 0.00361 1.58778 A9 2.09051 0.00010 0.00000 0.00345 0.00319 2.09370 A10 2.14492 -0.00033 0.00000 -0.02007 -0.02023 2.12469 A11 2.04656 0.00018 0.00000 0.01465 0.01425 2.06081 A12 2.04353 0.00015 0.00000 0.01484 0.01444 2.05797 A13 2.15015 -0.00031 0.00000 -0.02074 -0.02073 2.12942 A14 2.08817 0.00007 0.00000 0.00380 0.00331 2.09149 A15 2.16557 -0.00142 0.00000 -0.02279 -0.02275 2.14281 A16 2.11790 -0.00093 0.00000 -0.00514 -0.00630 2.11160 A17 1.70770 0.00546 0.00000 0.01834 0.01839 1.72609 A18 1.94997 0.00290 0.00000 0.02729 0.02849 1.97846 A19 1.94768 -0.00612 0.00000 -0.08310 -0.08356 1.86412 A20 1.68766 -0.00297 0.00000 -0.03670 -0.03649 1.65117 A21 1.92949 -0.00153 0.00000 -0.00009 -0.00026 1.92923 A22 1.94456 -0.00130 0.00000 0.04199 0.04185 1.98641 A23 1.34770 0.00060 0.00000 -0.00987 -0.01008 1.33762 A24 1.73004 -0.00053 0.00000 -0.00753 -0.00703 1.72302 A25 2.06946 -0.00507 0.00000 -0.03122 -0.03102 2.03844 A26 2.10106 0.00158 0.00000 0.00195 0.00179 2.10285 A27 2.04925 0.00405 0.00000 0.01924 0.01890 2.06815 A28 1.96638 -0.00695 0.00000 -0.03260 -0.03284 1.93355 A29 1.63562 -0.00090 0.00000 -0.02231 -0.02161 1.61402 A30 1.36625 0.00613 0.00000 0.07361 0.07392 1.44017 A31 1.79215 -0.00626 0.00000 -0.04921 -0.04714 1.74501 A32 1.29113 0.00237 0.00000 0.00809 0.00817 1.29930 A33 1.86632 0.00402 0.00000 0.06552 0.06458 1.93090 A34 2.05835 0.00486 0.00000 0.02304 0.02220 2.08055 A35 2.09638 0.00032 0.00000 0.00520 0.00593 2.10232 A36 2.09041 -0.00513 0.00000 -0.03635 -0.03649 2.05392 D1 -2.66493 -0.00059 0.00000 -0.01027 -0.00992 -2.67486 D2 0.53051 0.00068 0.00000 0.03368 0.03389 0.56440 D3 -0.00072 -0.00043 0.00000 0.00299 0.00312 0.00240 D4 -3.08846 0.00084 0.00000 0.04693 0.04694 -3.04152 D5 2.07478 -0.00282 0.00000 -0.05942 -0.05903 2.01575 D6 -1.01296 -0.00155 0.00000 -0.01548 -0.01521 -1.02817 D7 1.58096 -0.00167 0.00000 -0.04391 -0.04352 1.53743 D8 -1.50678 -0.00040 0.00000 0.00004 0.00030 -1.50649 D9 -1.06132 0.00102 0.00000 0.00070 0.00133 -1.05999 D10 3.08170 -0.00144 0.00000 -0.00198 -0.00129 3.08041 D11 2.99127 0.00179 0.00000 0.02936 0.02942 3.02069 D12 0.85111 -0.00067 0.00000 0.02669 0.02679 0.87791 D13 3.07988 -0.00111 0.00000 -0.04790 -0.04757 3.03231 D14 -0.00603 0.00077 0.00000 -0.00410 -0.00344 -0.00947 D15 -0.00913 0.00013 0.00000 -0.00470 -0.00425 -0.01338 D16 -3.09504 0.00201 0.00000 0.03909 0.03988 -3.05516 D17 -0.44281 0.00019 0.00000 -0.05248 -0.05206 -0.49487 D18 3.06036 -0.00229 0.00000 -0.05569 -0.05574 3.00461 D19 0.94398 0.00172 0.00000 0.03927 0.03937 0.98335 D20 2.75582 0.00211 0.00000 -0.00792 -0.00742 2.74840 D21 -0.02420 -0.00037 0.00000 -0.01114 -0.01110 -0.03530 D22 -2.14057 0.00364 0.00000 0.08382 0.08401 -2.05657 D23 -0.84009 0.00020 0.00000 -0.02962 -0.02945 -0.86954 D24 -2.97641 -0.00246 0.00000 -0.03270 -0.03297 -3.00938 D25 1.21847 0.00287 0.00000 0.00315 0.00283 1.22130 D26 -3.07873 0.00094 0.00000 0.00573 0.00532 -3.07342 D27 1.06814 -0.00172 0.00000 0.00265 0.00179 1.06993 D28 -1.02017 0.00360 0.00000 0.03850 0.03759 -0.98258 D29 0.00018 0.00023 0.00000 -0.00045 -0.00066 -0.00048 D30 0.50812 -0.00295 0.00000 -0.02519 -0.02505 0.48307 D31 1.87661 -0.00277 0.00000 -0.03756 -0.03797 1.83865 D32 -1.55836 -0.00342 0.00000 -0.07415 -0.07449 -1.63285 D33 -0.51108 0.00339 0.00000 0.02147 0.02119 -0.48989 D34 -0.00315 0.00021 0.00000 -0.00327 -0.00320 -0.00634 D35 1.36535 0.00039 0.00000 -0.01564 -0.01612 1.34923 D36 -2.06962 -0.00026 0.00000 -0.05223 -0.05264 -2.12227 D37 1.60988 0.00218 0.00000 0.07046 0.07061 1.68049 D38 2.11782 -0.00100 0.00000 0.04572 0.04623 2.16405 D39 -2.79688 -0.00082 0.00000 0.03335 0.03331 -2.76357 D40 0.05134 -0.00147 0.00000 -0.00324 -0.00322 0.04812 D41 -1.91193 0.00268 0.00000 0.03495 0.03499 -1.87694 D42 -1.40399 -0.00050 0.00000 0.01021 0.01061 -1.39338 D43 -0.03550 -0.00032 0.00000 -0.00216 -0.00231 -0.03781 D44 2.81272 -0.00097 0.00000 -0.03875 -0.03884 2.77388 Item Value Threshold Converged? Maximum Force 0.023359 0.000450 NO RMS Force 0.004650 0.000300 NO Maximum Displacement 0.132517 0.001800 NO RMS Displacement 0.035357 0.001200 NO Predicted change in Energy=-8.224956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564554 0.928686 -1.085047 2 1 0 -1.502968 0.354801 -0.933536 3 1 0 -0.493994 1.397469 -2.076772 4 6 0 0.132854 1.446450 -0.020315 5 1 0 0.765415 2.337894 -0.158092 6 6 0 0.158482 0.802339 1.232615 7 1 0 0.820933 1.214591 2.011345 8 6 0 -0.517061 -0.366443 1.461744 9 1 0 -1.433878 -0.641685 0.917244 10 1 0 -0.384951 -0.921046 2.400008 11 6 0 0.313552 -0.910741 -1.304095 12 1 0 1.183304 -0.344010 -1.660053 13 1 0 -0.405747 -1.261720 -2.075530 14 6 0 0.356853 -1.569204 -0.102342 15 1 0 -0.344034 -2.402501 0.081020 16 1 0 1.245876 -1.499987 0.538507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110369 0.000000 3 H 1.099206 1.847207 0.000000 4 C 1.374086 2.168314 2.150431 0.000000 5 H 2.148006 3.111195 2.480291 1.101720 0.000000 6 C 2.431112 2.766391 3.425194 1.409032 2.158787 7 H 3.404256 3.848647 4.298277 2.157511 2.443634 8 C 2.857579 2.688787 3.953861 2.430117 3.403241 9 H 2.689044 2.103128 3.742414 2.773801 3.856310 10 H 3.949605 3.740357 5.042714 3.425073 4.299757 11 C 2.050011 2.244695 2.564565 2.690185 3.474354 12 H 2.237274 2.869185 2.453514 2.645361 3.102117 13 H 2.409182 2.263004 2.660653 3.442120 4.243279 14 C 2.837984 2.802073 3.663804 3.025074 3.928796 15 H 3.536262 3.158349 4.372451 3.879706 4.874361 16 H 3.436865 3.628126 4.273416 3.198843 3.930067 6 7 8 9 10 6 C 0.000000 7 H 1.102367 0.000000 8 C 1.369273 2.142885 0.000000 9 H 2.172619 3.118812 1.101268 0.000000 10 H 2.151321 2.483176 1.097897 1.837629 0.000000 11 C 3.064896 3.970720 2.938715 2.839058 3.769403 12 H 3.275959 4.004961 3.554906 3.685202 4.390501 13 H 3.939863 4.933499 3.650509 3.224623 4.488534 14 C 2.728677 3.525983 2.157944 2.259771 2.689264 15 H 3.442339 4.262236 2.466145 2.233273 2.752107 16 H 2.639113 3.117493 2.290248 2.839227 2.541645 11 12 13 14 15 11 C 0.000000 12 H 1.097433 0.000000 13 H 1.111615 1.881461 0.000000 14 C 1.371006 2.147227 2.137656 0.000000 15 H 2.139232 3.098626 2.440471 1.104196 0.000000 16 H 2.147469 2.484726 3.101261 1.098108 1.884580 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 -0.101167 1.438804 0.495415 2 1 0 -0.336234 0.954943 1.466776 3 1 0 -0.487352 2.464644 0.413145 4 6 0 0.978415 1.040255 -0.255433 5 1 0 1.463085 1.751639 -0.943050 6 6 0 1.423244 -0.296699 -0.262545 7 1 0 2.227031 -0.569398 -0.965947 8 6 0 0.813150 -1.268531 0.484609 9 1 0 0.287580 -1.053167 1.428105 10 1 0 1.089087 -2.325143 0.371440 11 6 0 -1.592708 0.248788 -0.254060 12 1 0 -1.504572 0.872843 -1.152474 13 1 0 -2.345147 0.562065 0.501838 14 6 0 -1.195518 -1.063225 -0.276854 15 1 0 -1.602964 -1.762649 0.474174 16 1 0 -0.743014 -1.492129 -1.180802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4189194 3.8872459 2.4387303 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 142.4611665780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995395 0.005367 -0.004828 0.095583 Ang= 11.00 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(RAM1) = 0.116373112264 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 -0.017721926 0.003800454 0.000789593 2 1 0.001374491 0.004788245 0.000723966 3 1 0.002317251 -0.001085275 -0.000639056 4 6 -0.000793757 0.002383774 0.010446792 5 1 0.002097450 -0.001795733 -0.000654981 6 6 -0.000918098 0.008846700 -0.004498505 7 1 0.001589936 -0.001157606 -0.000950030 8 6 -0.010317070 -0.000542531 0.002546189 9 1 -0.002490889 0.003616691 0.001209404 10 1 0.002728390 -0.000842992 -0.000372467 11 6 0.001888542 -0.006067082 -0.010969468 12 1 0.004879644 -0.004463840 -0.004234653 13 1 0.005081892 0.004246490 0.002816103 14 6 0.004299324 -0.008270767 0.002903330 15 1 0.003530089 0.002187603 0.002319990 16 1 0.002454730 -0.005644132 -0.001436204 ------------------------------------------------------------------- Cartesian Forces: Max 0.017721926 RMS 0.004923079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008682143 RMS 0.002349455 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04383 0.00386 0.00650 0.00864 0.01259 Eigenvalues --- 0.01528 0.01594 0.01800 0.01954 0.02049 Eigenvalues --- 0.02384 0.02571 0.02862 0.03232 0.03539 Eigenvalues --- 0.03988 0.04444 0.05604 0.06295 0.06961 Eigenvalues --- 0.07438 0.08386 0.08669 0.09535 0.11294 Eigenvalues --- 0.11772 0.13467 0.14103 0.19935 0.24126 Eigenvalues --- 0.25561 0.27616 0.29502 0.32771 0.35390 Eigenvalues --- 0.36434 0.36623 0.37857 0.38048 0.71603 Eigenvalues --- 0.72758 0.87462 Eigenvectors required to have negative eigenvalues: R4 R13 D2 A3 D17 1 -0.51820 -0.37839 0.24926 0.22323 -0.21353 D1 A22 D39 D38 D37 1 0.21086 0.20062 0.19474 0.18694 0.18068 RFO step: Lambda0=1.913753693D-04 Lambda=-7.40624421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.03079240 RMS(Int)= 0.00082474 Iteration 2 RMS(Cart)= 0.00074978 RMS(Int)= 0.00034484 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00034484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09829 -0.00476 0.00000 -0.01722 -0.01740 2.08089 R2 2.07720 0.00026 0.00000 -0.00016 -0.00016 2.07704 R3 2.59665 0.00516 0.00000 0.01044 0.01035 2.60700 R4 3.87396 0.00578 0.00000 0.07324 0.07351 3.94747 R5 4.22784 0.00751 0.00000 0.16115 0.16088 4.38872 R6 4.24186 0.00401 0.00000 0.12189 0.12182 4.36367 R7 2.08195 -0.00017 0.00000 0.00023 0.00023 2.08218 R8 2.66268 -0.00628 0.00000 -0.01846 -0.01857 2.64411 R9 2.08317 -0.00015 0.00000 -0.00038 -0.00038 2.08279 R10 2.58755 0.00449 0.00000 0.01496 0.01492 2.60248 R11 2.08109 -0.00156 0.00000 -0.00086 -0.00031 2.08078 R12 2.07472 0.00044 0.00000 0.00066 0.00066 2.07538 R13 4.07792 0.00601 0.00000 -0.02738 -0.02719 4.05073 R14 4.27035 0.00501 0.00000 0.13319 0.13297 4.40332 R15 2.07385 -0.00033 0.00000 0.00140 0.00149 2.07534 R16 2.10065 -0.00658 0.00000 -0.01979 -0.01979 2.08086 R17 2.59083 0.00868 0.00000 0.01613 0.01624 2.60707 R18 2.08663 -0.00351 0.00000 -0.00726 -0.00726 2.07936 R19 2.07512 0.00079 0.00000 0.00238 0.00238 2.07751 A1 1.97989 0.00092 0.00000 0.01382 0.01423 1.99412 A2 2.11526 -0.00053 0.00000 0.00069 0.00078 2.11605 A3 1.98375 -0.00058 0.00000 0.01504 0.01513 1.99888 A4 2.10113 -0.00031 0.00000 -0.00458 -0.00544 2.09568 A5 1.83254 -0.00197 0.00000 -0.03171 -0.03198 1.80056 A6 1.53136 -0.00195 0.00000 -0.03047 -0.03057 1.50078 A7 1.77572 0.00127 0.00000 -0.01985 -0.01998 1.75574 A8 1.58778 0.00211 0.00000 -0.00921 -0.00921 1.57857 A9 2.09370 -0.00007 0.00000 -0.00491 -0.00536 2.08834 A10 2.12469 0.00012 0.00000 -0.00392 -0.00391 2.12078 A11 2.06081 -0.00014 0.00000 0.00490 0.00436 2.06517 A12 2.05797 -0.00018 0.00000 0.00570 0.00520 2.06317 A13 2.12942 0.00011 0.00000 -0.00565 -0.00558 2.12384 A14 2.09149 -0.00003 0.00000 -0.00413 -0.00468 2.08681 A15 2.14281 -0.00088 0.00000 -0.01211 -0.01213 2.13068 A16 2.11160 -0.00032 0.00000 -0.00951 -0.01047 2.10113 A17 1.72609 0.00204 0.00000 0.00434 0.00411 1.73020 A18 1.97846 0.00142 0.00000 0.01505 0.01564 1.99409 A19 1.86412 -0.00298 0.00000 -0.06096 -0.06151 1.80261 A20 1.65117 -0.00160 0.00000 -0.03763 -0.03743 1.61374 A21 1.92923 -0.00076 0.00000 -0.00490 -0.00475 1.92448 A22 1.98641 -0.00048 0.00000 0.03100 0.03110 2.01751 A23 1.33762 0.00012 0.00000 -0.02145 -0.02154 1.31608 A24 1.72302 0.00010 0.00000 0.00247 0.00248 1.72550 A25 2.03844 -0.00240 0.00000 -0.01851 -0.01825 2.02019 A26 2.10285 0.00051 0.00000 -0.00476 -0.00470 2.09815 A27 2.06815 0.00207 0.00000 0.01837 0.01799 2.08613 A28 1.93355 -0.00286 0.00000 -0.00983 -0.01024 1.92331 A29 1.61402 -0.00070 0.00000 -0.02836 -0.02811 1.58591 A30 1.44017 0.00339 0.00000 0.07636 0.07683 1.51700 A31 1.74501 -0.00250 0.00000 -0.01482 -0.01346 1.73155 A32 1.29930 0.00089 0.00000 -0.01072 -0.01087 1.28843 A33 1.93090 0.00236 0.00000 0.06607 0.06508 1.99598 A34 2.08055 0.00234 0.00000 0.01501 0.01449 2.09504 A35 2.10232 -0.00005 0.00000 -0.00333 -0.00377 2.09854 A36 2.05392 -0.00241 0.00000 -0.02545 -0.02539 2.02853 D1 -2.67486 -0.00055 0.00000 -0.02529 -0.02507 -2.69993 D2 0.56440 0.00050 0.00000 0.02251 0.02261 0.58702 D3 0.00240 -0.00011 0.00000 0.00326 0.00329 0.00569 D4 -3.04152 0.00094 0.00000 0.05107 0.05098 -2.99055 D5 2.01575 -0.00181 0.00000 -0.05403 -0.05371 1.96204 D6 -1.02817 -0.00076 0.00000 -0.00622 -0.00602 -1.03420 D7 1.53743 -0.00114 0.00000 -0.03744 -0.03736 1.50007 D8 -1.50649 -0.00008 0.00000 0.01036 0.01032 -1.49617 D9 -1.05999 0.00031 0.00000 -0.01802 -0.01729 -1.07728 D10 3.08041 -0.00095 0.00000 -0.01822 -0.01776 3.06265 D11 3.02069 0.00094 0.00000 0.01114 0.01117 3.03185 D12 0.87791 -0.00033 0.00000 0.01095 0.01070 0.88860 D13 3.03231 -0.00088 0.00000 -0.04549 -0.04541 2.98690 D14 -0.00947 0.00034 0.00000 0.00189 0.00216 -0.00731 D15 -0.01338 0.00015 0.00000 0.00197 0.00218 -0.01120 D16 -3.05516 0.00137 0.00000 0.04935 0.04975 -3.00542 D17 -0.49487 -0.00029 0.00000 -0.06514 -0.06516 -0.56003 D18 3.00461 -0.00131 0.00000 -0.04550 -0.04535 2.95926 D19 0.98335 0.00106 0.00000 0.03223 0.03254 1.01589 D20 2.74840 0.00095 0.00000 -0.01741 -0.01751 2.73089 D21 -0.03530 -0.00006 0.00000 0.00223 0.00230 -0.03300 D22 -2.05657 0.00231 0.00000 0.07995 0.08019 -1.97638 D23 -0.86954 0.00010 0.00000 -0.01804 -0.01820 -0.88774 D24 -3.00938 -0.00131 0.00000 -0.01824 -0.01837 -3.02775 D25 1.22130 0.00110 0.00000 0.00539 0.00575 1.22705 D26 -3.07342 0.00071 0.00000 0.01587 0.01524 -3.05818 D27 1.06993 -0.00071 0.00000 0.01568 0.01506 1.08499 D28 -0.98258 0.00170 0.00000 0.03931 0.03918 -0.94339 D29 -0.00048 0.00005 0.00000 0.00154 0.00187 0.00139 D30 0.48307 -0.00134 0.00000 -0.01365 -0.01383 0.46925 D31 1.83865 -0.00152 0.00000 -0.03299 -0.03304 1.80561 D32 -1.63285 -0.00236 0.00000 -0.08517 -0.08522 -1.71807 D33 -0.48989 0.00175 0.00000 0.02021 0.02028 -0.46962 D34 -0.00634 0.00036 0.00000 0.00502 0.00458 -0.00176 D35 1.34923 0.00018 0.00000 -0.01432 -0.01463 1.33460 D36 -2.12227 -0.00066 0.00000 -0.06650 -0.06682 -2.18908 D37 1.68049 0.00151 0.00000 0.05975 0.06017 1.74067 D38 2.16405 0.00011 0.00000 0.04457 0.04448 2.20852 D39 -2.76357 -0.00006 0.00000 0.02522 0.02526 -2.73830 D40 0.04812 -0.00091 0.00000 -0.02696 -0.02692 0.02120 D41 -1.87694 0.00145 0.00000 0.04234 0.04273 -1.83421 D42 -1.39338 0.00005 0.00000 0.02716 0.02703 -1.36635 D43 -0.03781 -0.00012 0.00000 0.00781 0.00782 -0.02999 D44 2.77388 -0.00097 0.00000 -0.04437 -0.04436 2.72952 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.002349 0.000300 NO Maximum Displacement 0.098773 0.001800 NO RMS Displacement 0.030777 0.001200 NO Predicted change in Energy=-3.943605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599235 0.944855 -1.080270 2 1 0 -1.538532 0.390418 -0.929026 3 1 0 -0.495607 1.393824 -2.078146 4 6 0 0.106701 1.460977 -0.013279 5 1 0 0.769576 2.327719 -0.166273 6 6 0 0.138978 0.810961 1.225353 7 1 0 0.834625 1.186982 1.993109 8 6 0 -0.538067 -0.368728 1.441088 9 1 0 -1.486146 -0.600509 0.931331 10 1 0 -0.364779 -0.949166 2.357170 11 6 0 0.332579 -0.912329 -1.295082 12 1 0 1.217577 -0.378025 -1.665740 13 1 0 -0.386424 -1.237420 -2.063108 14 6 0 0.375201 -1.568675 -0.082362 15 1 0 -0.325050 -2.392204 0.123118 16 1 0 1.288684 -1.543787 0.528817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101160 0.000000 3 H 1.099122 1.847970 0.000000 4 C 1.379565 2.165983 2.151967 0.000000 5 H 2.149732 3.108423 2.475501 1.101840 0.000000 6 C 2.424620 2.762653 3.414020 1.399204 2.152866 7 H 3.400035 3.847761 4.288055 2.151868 2.443040 8 C 2.843675 2.682289 3.936165 2.424609 3.400643 9 H 2.687247 2.108461 3.743725 2.771132 3.855845 10 H 3.931701 3.737816 5.017842 3.413225 4.288648 11 C 2.088912 2.309157 2.572435 2.706773 3.458770 12 H 2.322411 2.954554 2.498905 2.710461 3.125725 13 H 2.402828 2.294200 2.633551 3.424371 4.200539 14 C 2.874574 2.866576 3.676663 3.042310 3.917200 15 H 3.557989 3.212870 4.382768 3.879693 4.853827 16 H 3.513792 3.722849 4.313874 3.274073 3.967516 6 7 8 9 10 6 C 0.000000 7 H 1.102164 0.000000 8 C 1.377171 2.146915 0.000000 9 H 2.172493 3.115842 1.101103 0.000000 10 H 2.152400 2.476739 1.098245 1.847172 0.000000 11 C 3.059380 3.933365 2.922354 2.891697 3.718415 12 H 3.306884 3.997884 3.568578 3.755582 4.360488 13 H 3.909717 4.880735 3.613448 3.252954 4.429719 14 C 2.725544 3.480272 2.143555 2.330135 2.623486 15 H 3.419140 4.201463 2.424227 2.282876 2.659874 16 H 2.711425 3.131680 2.355848 2.958289 2.535821 11 12 13 14 15 11 C 0.000000 12 H 1.098221 0.000000 13 H 1.101141 1.862600 0.000000 14 C 1.379600 2.152749 2.147825 0.000000 15 H 2.152626 3.104292 2.473232 1.100352 0.000000 16 H 2.153946 2.485989 3.101277 1.099369 1.867764 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 0.149938 1.447494 0.504104 2 1 0 -0.120965 1.028247 1.485633 3 1 0 -0.095340 2.512217 0.384648 4 6 0 1.136538 0.874135 -0.271188 5 1 0 1.679718 1.490256 -1.005628 6 6 0 1.352998 -0.508220 -0.274752 7 1 0 2.050316 -0.924469 -1.019902 8 6 0 0.598612 -1.360560 0.500501 9 1 0 0.192120 -1.056825 1.477710 10 1 0 0.666144 -2.447437 0.358094 11 6 0 -1.541603 0.481995 -0.250916 12 1 0 -1.412818 1.067233 -1.171242 13 1 0 -2.196395 0.929590 0.512902 14 6 0 -1.346537 -0.883686 -0.263579 15 1 0 -1.820695 -1.514918 0.502903 16 1 0 -1.041761 -1.390836 -1.190144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3886750 3.8653957 2.4416099 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 142.2684555155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996914 0.004861 -0.006467 0.078078 Ang= 9.00 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(RAM1) = 0.112507436379 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005745299 0.003097164 0.000790774 2 1 -0.001415392 0.000908791 0.000664975 3 1 0.001035078 -0.000579914 -0.000270679 4 6 -0.000881264 0.002026141 0.000755534 5 1 0.000938265 -0.000731210 -0.000270426 6 6 -0.000751007 0.001028516 0.001012182 7 1 0.000690707 -0.000402650 -0.000320258 8 6 -0.003765008 -0.000018817 0.000127644 9 1 -0.000605405 0.001763606 0.000545304 10 1 0.000841393 -0.000200251 -0.000002227 11 6 0.002678006 -0.003274460 -0.000685375 12 1 0.002608758 -0.002001950 -0.001701318 13 1 0.000241944 0.001069645 -0.000129532 14 6 0.002352297 -0.000722540 -0.000017879 15 1 0.000984808 0.000428617 0.000555440 16 1 0.000792117 -0.002390687 -0.001054158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745299 RMS 0.001615578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099538 RMS 0.000720048 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04324 0.00386 0.00672 0.00952 0.01283 Eigenvalues --- 0.01429 0.01617 0.01797 0.01967 0.02027 Eigenvalues --- 0.02374 0.02518 0.02855 0.03223 0.03522 Eigenvalues --- 0.03976 0.04437 0.05585 0.06289 0.06936 Eigenvalues --- 0.07428 0.08353 0.08563 0.09511 0.11254 Eigenvalues --- 0.11680 0.13367 0.14027 0.19939 0.24184 Eigenvalues --- 0.25431 0.27617 0.29426 0.32794 0.35388 Eigenvalues --- 0.36436 0.36610 0.37890 0.38057 0.71584 Eigenvalues --- 0.72713 0.87475 Eigenvectors required to have negative eigenvalues: R4 R13 D2 A3 D1 1 -0.52639 -0.37257 0.25074 0.22167 0.21765 D17 A22 D39 D38 D37 1 -0.20584 0.19875 0.19553 0.18289 0.17988 RFO step: Lambda0=6.072547725D-05 Lambda=-1.69872226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02390699 RMS(Int)= 0.00043830 Iteration 2 RMS(Cart)= 0.00037420 RMS(Int)= 0.00019420 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08089 -0.00023 0.00000 0.00326 0.00322 2.08411 R2 2.07704 0.00011 0.00000 -0.00072 -0.00072 2.07631 R3 2.60700 0.00091 0.00000 0.00433 0.00438 2.61138 R4 3.94747 0.00234 0.00000 0.04692 0.04708 3.99455 R5 4.38872 0.00310 0.00000 0.13510 0.13482 4.52354 R6 4.36367 0.00213 0.00000 0.10221 0.10221 4.46589 R7 2.08218 0.00003 0.00000 -0.00079 -0.00079 2.08139 R8 2.64411 0.00022 0.00000 0.00272 0.00261 2.64672 R9 2.08279 0.00008 0.00000 -0.00096 -0.00096 2.08182 R10 2.60248 0.00061 0.00000 0.00635 0.00618 2.60865 R11 2.08078 -0.00099 0.00000 -0.00181 -0.00157 2.07921 R12 2.07538 0.00024 0.00000 0.00073 0.00073 2.07611 R13 4.05073 0.00215 0.00000 -0.02594 -0.02585 4.02488 R14 4.40332 0.00194 0.00000 0.08151 0.08146 4.48478 R15 2.07534 0.00026 0.00000 0.00215 0.00234 2.07768 R16 2.08086 -0.00038 0.00000 0.00361 0.00361 2.08446 R17 2.60707 0.00078 0.00000 0.00625 0.00636 2.61343 R18 2.07936 -0.00084 0.00000 -0.00038 -0.00038 2.07899 R19 2.07751 0.00002 0.00000 0.00035 0.00035 2.07785 A1 1.99412 0.00058 0.00000 0.00887 0.00915 2.00327 A2 2.11605 -0.00033 0.00000 -0.00048 -0.00031 2.11573 A3 1.99888 -0.00019 0.00000 0.01703 0.01692 2.01579 A4 2.09568 -0.00011 0.00000 -0.00037 -0.00106 2.09462 A5 1.80056 -0.00080 0.00000 -0.02841 -0.02846 1.77210 A6 1.50078 -0.00073 0.00000 -0.02248 -0.02252 1.47826 A7 1.75574 0.00037 0.00000 -0.01967 -0.01983 1.73591 A8 1.57857 0.00054 0.00000 -0.01426 -0.01413 1.56444 A9 2.08834 0.00022 0.00000 0.00331 0.00313 2.09147 A10 2.12078 -0.00043 0.00000 -0.00946 -0.00944 2.11133 A11 2.06517 0.00014 0.00000 0.00241 0.00215 2.06732 A12 2.06317 0.00006 0.00000 0.00374 0.00371 2.06688 A13 2.12384 -0.00025 0.00000 -0.01149 -0.01167 2.11217 A14 2.08681 0.00012 0.00000 0.00449 0.00439 2.09120 A15 2.13068 -0.00062 0.00000 -0.01437 -0.01454 2.11614 A16 2.10113 -0.00022 0.00000 -0.00391 -0.00414 2.09699 A17 1.73020 0.00064 0.00000 0.00039 0.00016 1.73036 A18 1.99409 0.00084 0.00000 0.00956 0.00956 2.00366 A19 1.80261 -0.00090 0.00000 -0.02983 -0.02992 1.77269 A20 1.61374 -0.00072 0.00000 -0.03702 -0.03696 1.57679 A21 1.92448 -0.00001 0.00000 -0.00568 -0.00582 1.91867 A22 2.01751 0.00019 0.00000 0.03890 0.03888 2.05639 A23 1.31608 -0.00021 0.00000 -0.02522 -0.02518 1.29090 A24 1.72550 -0.00005 0.00000 -0.00777 -0.00774 1.71776 A25 2.02019 -0.00065 0.00000 -0.00821 -0.00791 2.01228 A26 2.09815 0.00015 0.00000 -0.00203 -0.00200 2.09615 A27 2.08613 0.00054 0.00000 0.00699 0.00660 2.09273 A28 1.92331 -0.00074 0.00000 -0.00777 -0.00796 1.91536 A29 1.58591 -0.00027 0.00000 -0.01787 -0.01791 1.56800 A30 1.51700 0.00132 0.00000 0.06251 0.06276 1.57976 A31 1.73155 -0.00088 0.00000 -0.01536 -0.01478 1.71677 A32 1.28843 0.00045 0.00000 -0.00381 -0.00390 1.28453 A33 1.99598 0.00089 0.00000 0.05514 0.05473 2.05071 A34 2.09504 0.00037 0.00000 0.00250 0.00222 2.09726 A35 2.09854 0.00018 0.00000 -0.00238 -0.00281 2.09573 A36 2.02853 -0.00069 0.00000 -0.01414 -0.01421 2.01431 D1 -2.69993 -0.00042 0.00000 -0.02154 -0.02144 -2.72137 D2 0.58702 0.00010 0.00000 0.00871 0.00882 0.59584 D3 0.00569 0.00008 0.00000 0.00207 0.00211 0.00780 D4 -2.99055 0.00060 0.00000 0.03231 0.03237 -2.95818 D5 1.96204 -0.00069 0.00000 -0.04699 -0.04677 1.91527 D6 -1.03420 -0.00017 0.00000 -0.01674 -0.01651 -1.05071 D7 1.50007 -0.00045 0.00000 -0.03218 -0.03210 1.46798 D8 -1.49617 0.00007 0.00000 -0.00193 -0.00184 -1.49800 D9 -1.07728 0.00013 0.00000 -0.00851 -0.00787 -1.08514 D10 3.06265 -0.00012 0.00000 0.00270 0.00303 3.06568 D11 3.03185 0.00040 0.00000 0.01106 0.01117 3.04302 D12 0.88860 0.00015 0.00000 0.02226 0.02206 0.91066 D13 2.98690 -0.00037 0.00000 -0.01912 -0.01894 2.96796 D14 -0.00731 0.00013 0.00000 0.00593 0.00618 -0.00113 D15 -0.01120 0.00013 0.00000 0.01065 0.01082 -0.00039 D16 -3.00542 0.00064 0.00000 0.03570 0.03594 -2.96948 D17 -0.56003 -0.00021 0.00000 -0.03472 -0.03469 -0.59472 D18 2.95926 -0.00038 0.00000 -0.00909 -0.00912 2.95014 D19 1.01589 0.00037 0.00000 0.02882 0.02890 1.04478 D20 2.73089 0.00031 0.00000 -0.00925 -0.00914 2.72175 D21 -0.03300 0.00013 0.00000 0.01638 0.01643 -0.01657 D22 -1.97638 0.00088 0.00000 0.05428 0.05445 -1.92193 D23 -0.88774 -0.00042 0.00000 -0.02132 -0.02144 -0.90918 D24 -3.02775 -0.00051 0.00000 -0.01412 -0.01419 -3.04194 D25 1.22705 0.00018 0.00000 -0.00029 -0.00010 1.22694 D26 -3.05818 -0.00011 0.00000 -0.00660 -0.00679 -3.06497 D27 1.08499 -0.00021 0.00000 0.00061 0.00046 1.08546 D28 -0.94339 0.00049 0.00000 0.01444 0.01455 -0.92885 D29 0.00139 0.00015 0.00000 -0.00213 -0.00195 -0.00056 D30 0.46925 -0.00055 0.00000 -0.01587 -0.01604 0.45321 D31 1.80561 -0.00052 0.00000 -0.02874 -0.02878 1.77683 D32 -1.71807 -0.00110 0.00000 -0.07387 -0.07391 -1.79198 D33 -0.46962 0.00054 0.00000 0.01201 0.01214 -0.45748 D34 -0.00176 -0.00016 0.00000 -0.00173 -0.00195 -0.00371 D35 1.33460 -0.00013 0.00000 -0.01460 -0.01469 1.31991 D36 -2.18908 -0.00071 0.00000 -0.05973 -0.05982 -2.24890 D37 1.74067 0.00083 0.00000 0.05541 0.05572 1.79638 D38 2.20852 0.00013 0.00000 0.04166 0.04163 2.25015 D39 -2.73830 0.00017 0.00000 0.02879 0.02889 -2.70941 D40 0.02120 -0.00042 0.00000 -0.01633 -0.01624 0.00496 D41 -1.83421 0.00078 0.00000 0.04497 0.04523 -1.78898 D42 -1.36635 0.00008 0.00000 0.03123 0.03114 -1.33521 D43 -0.02999 0.00012 0.00000 0.01836 0.01840 -0.01159 D44 2.72952 -0.00047 0.00000 -0.02677 -0.02673 2.70279 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.072043 0.001800 NO RMS Displacement 0.023888 0.001200 NO Predicted change in Energy=-8.927016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627973 0.952398 -1.071343 2 1 0 -1.572891 0.407862 -0.907257 3 1 0 -0.511188 1.379382 -2.076963 4 6 0 0.093723 1.469882 -0.012585 5 1 0 0.779889 2.315351 -0.178396 6 6 0 0.130981 0.812939 1.223808 7 1 0 0.845627 1.166379 1.984073 8 6 0 -0.552862 -0.369753 1.421828 9 1 0 -1.515603 -0.562386 0.925222 10 1 0 -0.374101 -0.965530 2.327414 11 6 0 0.353886 -0.907303 -1.285148 12 1 0 1.251852 -0.403177 -1.670283 13 1 0 -0.379188 -1.213898 -2.050212 14 6 0 0.394343 -1.561803 -0.067531 15 1 0 -0.309960 -2.380090 0.143889 16 1 0 1.323547 -1.575360 0.520186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102866 0.000000 3 H 1.098738 1.854529 0.000000 4 C 1.381884 2.169315 2.153082 0.000000 5 H 2.153385 3.115337 2.479410 1.101423 0.000000 6 C 2.421399 2.758387 3.410033 1.400582 2.155110 7 H 3.398948 3.845044 4.286995 2.155022 2.449639 8 C 2.823052 2.658905 3.911872 2.420717 3.398046 9 H 2.658707 2.074280 3.713815 2.756724 3.842996 10 H 3.910812 3.713004 4.991587 3.409647 4.286602 11 C 2.113824 2.363246 2.569874 2.708895 3.433930 12 H 2.393753 3.036308 2.539923 2.756370 3.136697 13 H 2.390171 2.315465 2.596775 3.402682 4.159657 14 C 2.893782 2.907701 3.675374 3.047049 3.897853 15 H 3.561376 3.236136 4.371076 3.874239 4.831025 16 H 3.568046 3.789474 4.340729 3.327133 3.990139 6 7 8 9 10 6 C 0.000000 7 H 1.101654 0.000000 8 C 1.380439 2.152113 0.000000 9 H 2.166081 3.112105 1.100270 0.000000 10 H 2.153139 2.480051 1.098633 1.852484 0.000000 11 C 3.050210 3.902535 2.904974 2.915424 3.685643 12 H 3.333325 3.997855 3.580399 3.797473 4.352189 13 H 3.884269 4.841626 3.577401 3.251017 4.384669 14 C 2.715937 3.443213 2.129875 2.373244 2.584920 15 H 3.399424 4.159218 2.394490 2.316917 2.602475 16 H 2.760664 3.144599 2.405692 3.041536 2.553424 11 12 13 14 15 11 C 0.000000 12 H 1.099461 0.000000 13 H 1.103050 1.860619 0.000000 14 C 1.382967 2.155586 2.156481 0.000000 15 H 2.156836 3.104620 2.485734 1.100152 0.000000 16 H 2.155406 2.485420 3.104337 1.099552 1.859444 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 0.323595 1.422688 0.515113 2 1 0 0.042944 1.034951 1.508697 3 1 0 0.167434 2.501976 0.381036 4 6 0 1.224070 0.749491 -0.288351 5 1 0 1.789358 1.298947 -1.057558 6 6 0 1.283566 -0.649827 -0.288823 7 1 0 1.893383 -1.148482 -1.058959 8 6 0 0.445767 -1.397719 0.513898 9 1 0 0.133826 -1.037335 1.505569 10 1 0 0.374885 -2.485296 0.375526 11 6 0 -1.482195 0.635856 -0.251873 12 1 0 -1.342900 1.195154 -1.188141 13 1 0 -2.052360 1.162915 0.531607 14 6 0 -1.430455 -0.746139 -0.255259 15 1 0 -1.947441 -1.320601 0.527718 16 1 0 -1.245213 -1.288339 -1.193726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792077 3.8526854 2.4553398 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 142.1972997127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998544 0.002870 -0.005645 0.053564 Ang= 6.18 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(RAM1) = 0.111680362202 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010175 0.001223930 0.000930965 2 1 0.001040139 0.000838560 -0.000348894 3 1 -0.000066148 0.000031301 -0.000074034 4 6 -0.000932665 -0.001326353 0.001197149 5 1 0.000066073 -0.000090519 -0.000048837 6 6 -0.000215712 0.000918267 -0.001799591 7 1 0.000101070 -0.000096366 -0.000138135 8 6 0.000049522 0.000565586 0.000965190 9 1 -0.000154439 -0.000354793 -0.000065757 10 1 0.000009953 0.000025873 0.000093342 11 6 -0.000480417 -0.002742040 0.000118253 12 1 0.000178985 -0.000235865 -0.000067791 13 1 0.001180953 0.000629098 0.001257062 14 6 0.000176234 0.000593336 -0.001818735 15 1 0.000203437 0.000095184 -0.000152132 16 1 -0.000146811 -0.000075200 -0.000048055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742040 RMS 0.000790369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831590 RMS 0.000387578 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04226 0.00386 0.00673 0.00933 0.01220 Eigenvalues --- 0.01464 0.01606 0.01804 0.01963 0.02066 Eigenvalues --- 0.02402 0.02488 0.02823 0.03215 0.03553 Eigenvalues --- 0.03975 0.04428 0.05573 0.06278 0.06907 Eigenvalues --- 0.07410 0.08317 0.08541 0.09489 0.11213 Eigenvalues --- 0.11607 0.13286 0.13979 0.19922 0.24216 Eigenvalues --- 0.25313 0.27615 0.29329 0.32786 0.35385 Eigenvalues --- 0.36433 0.36599 0.37892 0.38057 0.71557 Eigenvalues --- 0.72662 0.87518 Eigenvectors required to have negative eigenvalues: R4 R13 D2 D1 A3 1 -0.54035 -0.36468 0.25373 0.22727 0.21687 D17 D39 A22 D38 R5 1 -0.19844 0.19224 0.18952 0.17412 -0.17351 RFO step: Lambda0=3.746809570D-05 Lambda=-1.01277173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00864663 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005649 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08411 -0.00116 0.00000 -0.00535 -0.00534 2.07877 R2 2.07631 0.00007 0.00000 0.00067 0.00067 2.07698 R3 2.61138 -0.00089 0.00000 0.00142 0.00141 2.61279 R4 3.99455 0.00083 0.00000 -0.00408 -0.00408 3.99047 R5 4.52354 0.00056 0.00000 0.01493 0.01494 4.53848 R6 4.46589 0.00016 0.00000 0.01104 0.01103 4.47692 R7 2.08139 -0.00002 0.00000 0.00110 0.00110 2.08249 R8 2.64672 -0.00176 0.00000 -0.00868 -0.00869 2.63803 R9 2.08182 -0.00006 0.00000 0.00079 0.00079 2.08261 R10 2.60865 -0.00010 0.00000 0.00249 0.00250 2.61115 R11 2.07921 0.00008 0.00000 0.00153 0.00156 2.08077 R12 2.07611 0.00006 0.00000 0.00057 0.00057 2.07669 R13 4.02488 0.00065 0.00000 -0.01373 -0.01372 4.01116 R14 4.48478 0.00015 0.00000 0.00036 0.00033 4.48511 R15 2.07768 -0.00012 0.00000 0.00024 0.00025 2.07793 R16 2.08446 -0.00183 0.00000 -0.00744 -0.00744 2.07702 R17 2.61343 -0.00164 0.00000 0.00009 0.00010 2.61353 R18 2.07899 -0.00023 0.00000 -0.00009 -0.00009 2.07889 R19 2.07785 -0.00015 0.00000 0.00013 0.00013 2.07799 A1 2.00327 -0.00021 0.00000 -0.00156 -0.00159 2.00168 A2 2.11573 0.00015 0.00000 0.00020 0.00018 2.11592 A3 2.01579 -0.00016 0.00000 0.00638 0.00636 2.02215 A4 2.09462 0.00010 0.00000 -0.00213 -0.00213 2.09250 A5 1.77210 0.00007 0.00000 0.00080 0.00080 1.77290 A6 1.47826 0.00008 0.00000 -0.00202 -0.00200 1.47626 A7 1.73591 -0.00013 0.00000 -0.00065 -0.00068 1.73523 A8 1.56444 0.00001 0.00000 0.00358 0.00358 1.56802 A9 2.09147 -0.00025 0.00000 -0.00585 -0.00585 2.08562 A10 2.11133 0.00046 0.00000 0.00656 0.00652 2.11786 A11 2.06732 -0.00022 0.00000 -0.00217 -0.00218 2.06514 A12 2.06688 -0.00012 0.00000 -0.00159 -0.00160 2.06528 A13 2.11217 0.00018 0.00000 0.00600 0.00599 2.11815 A14 2.09120 -0.00007 0.00000 -0.00570 -0.00571 2.08549 A15 2.11614 0.00019 0.00000 0.00329 0.00329 2.11943 A16 2.09699 0.00014 0.00000 -0.00319 -0.00320 2.09379 A17 1.73036 -0.00012 0.00000 0.00145 0.00142 1.73179 A18 2.00366 -0.00023 0.00000 -0.00247 -0.00248 2.00118 A19 1.77269 0.00011 0.00000 -0.00118 -0.00115 1.77154 A20 1.57679 -0.00008 0.00000 -0.00488 -0.00489 1.57190 A21 1.91867 0.00004 0.00000 0.00323 0.00323 1.92189 A22 2.05639 -0.00040 0.00000 0.00641 0.00640 2.06278 A23 1.29090 0.00000 0.00000 -0.00654 -0.00652 1.28438 A24 1.71776 0.00034 0.00000 0.00776 0.00775 1.72551 A25 2.01228 -0.00011 0.00000 -0.00121 -0.00123 2.01104 A26 2.09615 -0.00001 0.00000 -0.00364 -0.00365 2.09250 A27 2.09273 0.00015 0.00000 0.00119 0.00119 2.09392 A28 1.91536 0.00003 0.00000 0.00404 0.00401 1.91937 A29 1.56800 0.00001 0.00000 0.00217 0.00218 1.57017 A30 1.57976 0.00004 0.00000 0.00643 0.00646 1.58622 A31 1.71677 0.00025 0.00000 0.01011 0.01011 1.72688 A32 1.28453 -0.00013 0.00000 -0.00430 -0.00428 1.28025 A33 2.05071 -0.00001 0.00000 0.00485 0.00479 2.05550 A34 2.09726 0.00014 0.00000 -0.00130 -0.00133 2.09593 A35 2.09573 -0.00016 0.00000 -0.00139 -0.00143 2.09430 A36 2.01431 -0.00001 0.00000 -0.00265 -0.00267 2.01164 D1 -2.72137 -0.00007 0.00000 0.01105 0.01106 -2.71031 D2 0.59584 0.00003 0.00000 0.02106 0.02107 0.61690 D3 0.00780 -0.00002 0.00000 0.00082 0.00082 0.00862 D4 -2.95818 0.00007 0.00000 0.01083 0.01083 -2.94735 D5 1.91527 0.00002 0.00000 0.00054 0.00053 1.91580 D6 -1.05071 0.00011 0.00000 0.01055 0.01054 -1.04016 D7 1.46798 0.00007 0.00000 0.00072 0.00073 1.46871 D8 -1.49800 0.00017 0.00000 0.01073 0.01074 -1.48726 D9 -1.08514 -0.00002 0.00000 -0.00938 -0.00940 -1.09454 D10 3.06568 -0.00016 0.00000 -0.00932 -0.00933 3.05635 D11 3.04302 -0.00010 0.00000 -0.00713 -0.00714 3.03588 D12 0.91066 -0.00024 0.00000 -0.00708 -0.00707 0.90359 D13 2.96796 -0.00005 0.00000 -0.01133 -0.01135 2.95661 D14 -0.00113 0.00003 0.00000 -0.00223 -0.00223 -0.00336 D15 -0.00039 0.00005 0.00000 -0.00108 -0.00108 -0.00147 D16 -2.96948 0.00013 0.00000 0.00802 0.00804 -2.96144 D17 -0.59472 0.00021 0.00000 -0.01525 -0.01526 -0.60998 D18 2.95014 -0.00002 0.00000 -0.00779 -0.00780 2.94234 D19 1.04478 -0.00013 0.00000 -0.00614 -0.00616 1.03862 D20 2.72175 0.00029 0.00000 -0.00644 -0.00645 2.71530 D21 -0.01657 0.00006 0.00000 0.00102 0.00101 -0.01557 D22 -1.92193 -0.00004 0.00000 0.00266 0.00264 -1.91929 D23 -0.90918 0.00039 0.00000 0.01163 0.01161 -0.89757 D24 -3.04194 0.00023 0.00000 0.01123 0.01122 -3.03071 D25 1.22694 0.00024 0.00000 0.01385 0.01384 1.24079 D26 -3.06497 0.00025 0.00000 0.01493 0.01492 -3.05005 D27 1.08546 0.00009 0.00000 0.01453 0.01453 1.09999 D28 -0.92885 0.00010 0.00000 0.01715 0.01715 -0.91169 D29 -0.00056 -0.00003 0.00000 -0.00313 -0.00313 -0.00369 D30 0.45321 0.00008 0.00000 0.00096 0.00094 0.45415 D31 1.77683 0.00007 0.00000 0.00166 0.00164 1.77847 D32 -1.79198 -0.00002 0.00000 -0.01325 -0.01327 -1.80525 D33 -0.45748 0.00016 0.00000 -0.00297 -0.00294 -0.46042 D34 -0.00371 0.00028 0.00000 0.00113 0.00113 -0.00259 D35 1.31991 0.00027 0.00000 0.00183 0.00183 1.32174 D36 -2.24890 0.00018 0.00000 -0.01309 -0.01308 -2.26198 D37 1.79638 -0.00009 0.00000 0.00990 0.00992 1.80630 D38 2.25015 0.00003 0.00000 0.01400 0.01399 2.26414 D39 -2.70941 0.00002 0.00000 0.01470 0.01469 -2.69473 D40 0.00496 -0.00007 0.00000 -0.00022 -0.00022 0.00474 D41 -1.78898 -0.00003 0.00000 0.00025 0.00027 -1.78871 D42 -1.33521 0.00008 0.00000 0.00434 0.00433 -1.33088 D43 -0.01159 0.00007 0.00000 0.00504 0.00503 -0.00655 D44 2.70279 -0.00002 0.00000 -0.00987 -0.00987 2.69291 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.033827 0.001800 NO RMS Displacement 0.008646 0.001200 NO Predicted change in Energy=-3.210625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627651 0.954205 -1.077689 2 1 0 -1.577591 0.421097 -0.924396 3 1 0 -0.498802 1.383271 -2.081335 4 6 0 0.085276 1.469850 -0.011151 5 1 0 0.772921 2.315059 -0.176023 6 6 0 0.125126 0.814138 1.220605 7 1 0 0.843597 1.167181 1.978049 8 6 0 -0.549390 -0.374404 1.424709 9 1 0 -1.519195 -0.574325 0.943122 10 1 0 -0.356309 -0.966631 2.330053 11 6 0 0.352781 -0.904823 -1.282383 12 1 0 1.257025 -0.412275 -1.668184 13 1 0 -0.377726 -1.207400 -2.045832 14 6 0 0.390690 -1.559222 -0.064570 15 1 0 -0.313563 -2.378340 0.143523 16 1 0 1.322893 -1.582488 0.518203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100040 0.000000 3 H 1.099093 1.851505 0.000000 4 C 1.382627 2.167724 2.152744 0.000000 5 H 2.150937 3.109994 2.472999 1.102006 0.000000 6 C 2.422488 2.766723 3.408226 1.395983 2.150110 7 H 3.398156 3.852659 4.281044 2.150251 2.441853 8 C 2.834312 2.684830 3.922286 2.421935 3.397655 9 H 2.686062 2.117050 3.744426 2.768324 3.854196 10 H 3.921217 3.742828 5.000269 3.407737 4.280779 11 C 2.111666 2.369083 2.568831 2.706780 3.430479 12 H 2.401658 3.046765 2.545115 2.767878 3.146308 13 H 2.381659 2.312855 2.593741 3.394402 4.150650 14 C 2.894951 2.921488 3.676520 3.044898 3.894686 15 H 3.563125 3.251932 4.374245 3.871894 4.828100 16 H 3.575794 3.808970 4.344180 3.335967 3.996910 6 7 8 9 10 6 C 0.000000 7 H 1.102072 0.000000 8 C 1.381760 2.150135 0.000000 9 H 2.169935 3.112347 1.101098 0.000000 10 H 2.152624 2.473223 1.098936 1.851968 0.000000 11 C 3.044930 3.894164 2.902345 2.926841 3.681891 12 H 3.336224 3.995075 3.581978 3.814785 4.346960 13 H 3.874156 4.829274 3.573235 3.261531 4.382557 14 C 2.712017 3.436668 2.122615 2.373421 2.577478 15 H 3.397715 4.156347 2.390149 2.312440 2.603011 16 H 2.769807 3.149849 2.405549 3.045392 2.545938 11 12 13 14 15 11 C 0.000000 12 H 1.099592 0.000000 13 H 1.099113 1.856678 0.000000 14 C 1.383020 2.153510 2.153983 0.000000 15 H 2.156032 3.100716 2.483645 1.100104 0.000000 16 H 2.154636 2.480731 3.099528 1.099622 1.857890 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 0.347363 1.423418 0.511389 2 1 0 0.066447 1.056766 1.509757 3 1 0 0.211588 2.504123 0.364262 4 6 0 1.237817 0.726237 -0.284029 5 1 0 1.811720 1.263911 -1.056012 6 6 0 1.271024 -0.669350 -0.285869 7 1 0 1.868662 -1.177275 -1.060081 8 6 0 0.418162 -1.410009 0.509940 9 1 0 0.115920 -1.059706 1.509117 10 1 0 0.329203 -2.494758 0.358065 11 6 0 -1.467964 0.660440 -0.251226 12 1 0 -1.331154 1.211051 -1.193146 13 1 0 -2.023602 1.198710 0.529531 14 6 0 -1.440250 -0.722303 -0.250889 15 1 0 -1.968564 -1.284322 0.533488 16 1 0 -1.277131 -1.269091 -1.190880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703894 3.8655569 2.4535606 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 142.1994660062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000337 -0.000234 0.008768 Ang= 1.01 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(RAM1) = 0.111670381298 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370983 -0.000287251 0.000052068 2 1 -0.000386492 -0.000377619 0.000287069 3 1 -0.000028245 0.000041158 0.000007461 4 6 0.000456230 0.000416985 -0.000553213 5 1 -0.000077619 0.000139440 0.000040752 6 6 0.000346240 0.000015095 0.000522574 7 1 -0.000082112 0.000145594 0.000078410 8 6 -0.000095646 -0.001221222 -0.000868587 9 1 0.000364553 0.000355193 -0.000127096 10 1 -0.000088846 0.000105355 0.000106905 11 6 0.000057991 0.000823229 -0.000178288 12 1 0.000145280 0.000154373 -0.000048418 13 1 -0.000506088 -0.000481200 -0.000652075 14 6 -0.000510868 0.000285784 0.001540518 15 1 0.000044233 -0.000124335 -0.000202070 16 1 -0.000009593 0.000009422 -0.000006010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540518 RMS 0.000426961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921769 RMS 0.000211248 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05067 0.00388 0.00587 0.00777 0.01361 Eigenvalues --- 0.01513 0.01785 0.01862 0.02008 0.02137 Eigenvalues --- 0.02397 0.02521 0.02866 0.03208 0.03594 Eigenvalues --- 0.03984 0.04453 0.05615 0.06638 0.06992 Eigenvalues --- 0.07412 0.08306 0.08840 0.09515 0.11224 Eigenvalues --- 0.11585 0.13286 0.13974 0.20033 0.24592 Eigenvalues --- 0.25311 0.27615 0.29333 0.32838 0.35387 Eigenvalues --- 0.36437 0.36599 0.37937 0.38080 0.71573 Eigenvalues --- 0.72690 0.87680 Eigenvectors required to have negative eigenvalues: R4 R13 D2 D1 D17 1 -0.49144 -0.40095 0.26351 0.22503 -0.22095 A3 D39 A22 D38 D20 1 0.20731 0.20430 0.19486 0.18231 -0.17852 RFO step: Lambda0=8.896839971D-06 Lambda=-3.92886996D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442219 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07877 0.00054 0.00000 0.00087 0.00088 2.07965 R2 2.07698 0.00001 0.00000 -0.00035 -0.00035 2.07663 R3 2.61279 0.00019 0.00000 -0.00122 -0.00123 2.61156 R4 3.99047 -0.00021 0.00000 0.01488 0.01488 4.00535 R5 4.53848 -0.00007 0.00000 0.00297 0.00297 4.54145 R6 4.47692 -0.00009 0.00000 0.00009 0.00008 4.47700 R7 2.08249 0.00005 0.00000 -0.00020 -0.00020 2.08228 R8 2.63803 0.00048 0.00000 0.00212 0.00212 2.64015 R9 2.08261 0.00005 0.00000 -0.00036 -0.00036 2.08225 R10 2.61115 0.00050 0.00000 0.00045 0.00046 2.61160 R11 2.08077 -0.00014 0.00000 -0.00024 -0.00024 2.08053 R12 2.07669 0.00002 0.00000 -0.00007 -0.00007 2.07662 R13 4.01116 -0.00067 0.00000 -0.00962 -0.00963 4.00153 R14 4.48511 -0.00030 0.00000 -0.00487 -0.00486 4.48026 R15 2.07793 0.00022 0.00000 0.00003 0.00003 2.07796 R16 2.07702 0.00092 0.00000 0.00218 0.00218 2.07920 R17 2.61353 0.00064 0.00000 -0.00014 -0.00014 2.61339 R18 2.07889 0.00003 0.00000 0.00040 0.00040 2.07930 R19 2.07799 -0.00001 0.00000 0.00008 0.00008 2.07807 A1 2.00168 0.00016 0.00000 0.00131 0.00130 2.00298 A2 2.11592 -0.00008 0.00000 0.00001 -0.00001 2.11591 A3 2.02215 0.00001 0.00000 -0.00697 -0.00698 2.01517 A4 2.09250 -0.00011 0.00000 0.00154 0.00153 2.09403 A5 1.77290 -0.00004 0.00000 0.00153 0.00153 1.77443 A6 1.47626 -0.00003 0.00000 0.00335 0.00335 1.47961 A7 1.73523 0.00021 0.00000 -0.00152 -0.00152 1.73371 A8 1.56802 0.00009 0.00000 -0.00268 -0.00267 1.56534 A9 2.08562 0.00018 0.00000 0.00250 0.00250 2.08812 A10 2.11786 -0.00033 0.00000 -0.00296 -0.00296 2.11489 A11 2.06514 0.00017 0.00000 0.00137 0.00137 2.06651 A12 2.06528 0.00007 0.00000 0.00116 0.00116 2.06644 A13 2.11815 -0.00021 0.00000 -0.00319 -0.00318 2.11497 A14 2.08549 0.00016 0.00000 0.00246 0.00245 2.08794 A15 2.11943 -0.00036 0.00000 -0.00360 -0.00359 2.11583 A16 2.09379 -0.00008 0.00000 0.00005 0.00005 2.09384 A17 1.73179 0.00016 0.00000 0.00365 0.00365 1.73544 A18 2.00118 0.00030 0.00000 0.00173 0.00172 2.00290 A19 1.77154 0.00000 0.00000 -0.00134 -0.00134 1.77020 A20 1.57190 0.00021 0.00000 0.00149 0.00149 1.57339 A21 1.92189 -0.00017 0.00000 -0.00265 -0.00266 1.91924 A22 2.06278 0.00018 0.00000 -0.00489 -0.00490 2.05788 A23 1.28438 0.00018 0.00000 0.00267 0.00267 1.28705 A24 1.72551 -0.00036 0.00000 -0.00406 -0.00406 1.72145 A25 2.01104 0.00010 0.00000 0.00122 0.00121 2.01225 A26 2.09250 0.00009 0.00000 0.00212 0.00210 2.09460 A27 2.09392 -0.00019 0.00000 -0.00031 -0.00031 2.09361 A28 1.91937 -0.00002 0.00000 -0.00097 -0.00097 1.91840 A29 1.57017 0.00009 0.00000 0.00341 0.00341 1.57358 A30 1.58622 -0.00002 0.00000 0.00295 0.00295 1.58918 A31 1.72688 -0.00026 0.00000 -0.00456 -0.00455 1.72233 A32 1.28025 0.00022 0.00000 0.00564 0.00564 1.28589 A33 2.05550 0.00003 0.00000 0.00422 0.00422 2.05972 A34 2.09593 -0.00025 0.00000 -0.00207 -0.00208 2.09385 A35 2.09430 0.00018 0.00000 0.00048 0.00048 2.09478 A36 2.01164 0.00006 0.00000 -0.00065 -0.00066 2.01098 D1 -2.71031 0.00006 0.00000 -0.00559 -0.00557 -2.71589 D2 0.61690 -0.00007 0.00000 -0.01153 -0.01152 0.60538 D3 0.00862 0.00000 0.00000 0.00259 0.00260 0.01122 D4 -2.94735 -0.00014 0.00000 -0.00335 -0.00335 -2.95070 D5 1.91580 0.00005 0.00000 0.00401 0.00402 1.91982 D6 -1.04016 -0.00009 0.00000 -0.00193 -0.00193 -1.04209 D7 1.46871 0.00002 0.00000 0.00481 0.00482 1.47353 D8 -1.48726 -0.00011 0.00000 -0.00113 -0.00113 -1.48839 D9 -1.09454 0.00004 0.00000 0.00374 0.00373 -1.09082 D10 3.05635 0.00019 0.00000 0.00404 0.00404 3.06039 D11 3.03588 0.00010 0.00000 0.00211 0.00211 3.03799 D12 0.90359 0.00025 0.00000 0.00241 0.00242 0.90601 D13 2.95661 0.00015 0.00000 0.00626 0.00628 2.96288 D14 -0.00336 0.00000 0.00000 0.00326 0.00328 -0.00008 D15 -0.00147 0.00001 0.00000 0.00026 0.00028 -0.00119 D16 -2.96144 -0.00014 0.00000 -0.00274 -0.00272 -2.96416 D17 -0.60998 -0.00009 0.00000 0.00047 0.00048 -0.60950 D18 2.94234 0.00023 0.00000 0.00524 0.00524 2.94758 D19 1.03862 0.00016 0.00000 0.00441 0.00441 1.04303 D20 2.71530 -0.00024 0.00000 -0.00243 -0.00241 2.71289 D21 -0.01557 0.00009 0.00000 0.00234 0.00234 -0.01323 D22 -1.91929 0.00001 0.00000 0.00151 0.00151 -1.91777 D23 -0.89757 -0.00027 0.00000 -0.00532 -0.00533 -0.90289 D24 -3.03071 -0.00003 0.00000 -0.00431 -0.00431 -3.03502 D25 1.24079 -0.00009 0.00000 -0.00373 -0.00374 1.23705 D26 -3.05005 -0.00023 0.00000 -0.00622 -0.00622 -3.05626 D27 1.09999 0.00000 0.00000 -0.00520 -0.00520 1.09479 D28 -0.91169 -0.00005 0.00000 -0.00463 -0.00463 -0.91632 D29 -0.00369 0.00009 0.00000 0.00176 0.00175 -0.00194 D30 0.45415 -0.00004 0.00000 0.00043 0.00041 0.45456 D31 1.77847 0.00007 0.00000 0.00437 0.00436 1.78283 D32 -1.80525 0.00003 0.00000 -0.00156 -0.00156 -1.80681 D33 -0.46042 0.00004 0.00000 0.00262 0.00263 -0.45780 D34 -0.00259 -0.00009 0.00000 0.00129 0.00129 -0.00130 D35 1.32174 0.00001 0.00000 0.00523 0.00523 1.32697 D36 -2.26198 -0.00002 0.00000 -0.00069 -0.00069 -2.26267 D37 1.80630 0.00002 0.00000 -0.00606 -0.00606 1.80024 D38 2.26414 -0.00011 0.00000 -0.00739 -0.00740 2.25673 D39 -2.69473 0.00000 0.00000 -0.00345 -0.00345 -2.69818 D40 0.00474 -0.00004 0.00000 -0.00938 -0.00938 -0.00464 D41 -1.78871 0.00003 0.00000 0.00180 0.00181 -1.78691 D42 -1.33088 -0.00009 0.00000 0.00048 0.00047 -1.33041 D43 -0.00655 0.00001 0.00000 0.00442 0.00442 -0.00214 D44 2.69291 -0.00002 0.00000 -0.00151 -0.00151 2.69141 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.019091 0.001800 NO RMS Displacement 0.004422 0.001200 NO Predicted change in Energy=-1.522427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629334 0.957425 -1.074801 2 1 0 -1.575088 0.417337 -0.916813 3 1 0 -0.506205 1.385893 -2.079216 4 6 0 0.088073 1.472254 -0.011719 5 1 0 0.773676 2.319080 -0.176068 6 6 0 0.127916 0.814361 1.220148 7 1 0 0.844224 1.166889 1.979600 8 6 0 -0.548744 -0.374178 1.418734 9 1 0 -1.517705 -0.567394 0.933020 10 1 0 -0.361445 -0.967763 2.324358 11 6 0 0.353910 -0.908850 -1.281434 12 1 0 1.255405 -0.411024 -1.666939 13 1 0 -0.377850 -1.213115 -2.044673 14 6 0 0.391363 -1.560378 -0.062152 15 1 0 -0.311909 -2.381026 0.144354 16 1 0 1.323794 -1.584622 0.520303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100503 0.000000 3 H 1.098907 1.852510 0.000000 4 C 1.381979 2.167521 2.152945 0.000000 5 H 2.151805 3.111595 2.476067 1.101897 0.000000 6 C 2.420886 2.761241 3.408015 1.397107 2.151884 7 H 3.397737 3.847611 4.283178 2.151828 2.445287 8 C 2.827964 2.671078 3.916033 2.420958 3.397915 9 H 2.673130 2.096394 3.729883 2.762466 3.848667 10 H 3.915661 3.727818 4.995210 3.407786 4.282986 11 C 2.119540 2.369125 2.577227 2.711550 3.437670 12 H 2.403231 3.043117 2.549932 2.765710 3.147733 13 H 2.390635 2.315992 2.602405 3.400175 4.158617 14 C 2.899417 2.916974 3.681670 3.048178 3.899916 15 H 3.568242 3.248466 4.378550 3.877127 4.834477 16 H 3.580652 3.804820 4.350902 3.339842 4.003305 6 7 8 9 10 6 C 0.000000 7 H 1.101880 0.000000 8 C 1.382002 2.151701 0.000000 9 H 2.167893 3.111556 1.100971 0.000000 10 H 2.152840 2.475729 1.098899 1.852851 0.000000 11 C 3.046054 3.896594 2.896820 2.919477 3.676540 12 H 3.332877 3.994511 3.574589 3.804520 4.342190 13 H 3.876275 4.832458 3.567661 3.253134 4.375945 14 C 2.711657 3.436833 2.117521 2.370850 2.571642 15 H 3.400188 4.158422 2.389053 2.316291 2.598497 16 H 2.770384 3.151245 2.403903 3.046179 2.544634 11 12 13 14 15 11 C 0.000000 12 H 1.099608 0.000000 13 H 1.100265 1.858374 0.000000 14 C 1.382947 2.154745 2.154686 0.000000 15 H 2.154876 3.101316 2.481975 1.100317 0.000000 16 H 2.154901 2.483150 3.100436 1.099667 1.857719 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 0.399717 1.410184 0.512029 2 1 0 0.101448 1.046893 1.507098 3 1 0 0.300661 2.495289 0.369443 4 6 0 1.263571 0.684794 -0.286364 5 1 0 1.857793 1.202117 -1.056724 6 6 0 1.247366 -0.712218 -0.286461 7 1 0 1.828523 -1.242994 -1.057612 8 6 0 0.367008 -1.417590 0.511881 9 1 0 0.080197 -1.049392 1.509030 10 1 0 0.240822 -2.499562 0.366986 11 6 0 -1.447681 0.706949 -0.252843 12 1 0 -1.286560 1.253808 -1.193121 13 1 0 -1.986373 1.263740 0.528424 14 6 0 -1.463815 -0.675903 -0.250930 15 1 0 -2.013607 -1.218082 0.532951 16 1 0 -1.319895 -1.229117 -1.190349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778884 3.8581078 2.4542644 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 142.2008890120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.000563 0.000100 0.016967 Ang= 1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656238310 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212636 -0.000247789 -0.000183328 2 1 -0.000157753 -0.000070040 0.000009433 3 1 -0.000011190 -0.000030974 -0.000000161 4 6 0.000110157 0.000115176 0.000055967 5 1 -0.000035311 -0.000004957 0.000006924 6 6 0.000251126 0.000119579 0.000001429 7 1 -0.000029617 0.000019460 0.000007378 8 6 0.000036734 -0.000478242 -0.000142511 9 1 0.000170843 -0.000016950 -0.000007675 10 1 -0.000121354 0.000055917 0.000107018 11 6 -0.000202015 0.000417572 -0.000291841 12 1 0.000009305 -0.000019694 -0.000017741 13 1 0.000022464 0.000039261 -0.000018433 14 6 -0.000251754 0.000002114 0.000501650 15 1 0.000029846 -0.000048182 -0.000068560 16 1 -0.000034119 0.000147751 0.000040450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501650 RMS 0.000160730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375891 RMS 0.000073720 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05015 0.00381 0.00721 0.00936 0.01368 Eigenvalues --- 0.01504 0.01695 0.01877 0.01973 0.02114 Eigenvalues --- 0.02381 0.02530 0.02887 0.03228 0.03588 Eigenvalues --- 0.03984 0.04422 0.05586 0.06606 0.06991 Eigenvalues --- 0.07411 0.08306 0.08924 0.09488 0.11237 Eigenvalues --- 0.11598 0.13368 0.13972 0.20056 0.24682 Eigenvalues --- 0.25304 0.27614 0.29353 0.32856 0.35387 Eigenvalues --- 0.36438 0.36598 0.37947 0.38088 0.71566 Eigenvalues --- 0.72679 0.87752 Eigenvectors required to have negative eigenvalues: R13 R4 D2 D17 D1 1 -0.45970 -0.43987 0.24321 -0.23881 0.22231 D39 D20 A3 A22 D44 1 0.20581 -0.19850 0.18075 0.17174 -0.16592 RFO step: Lambda0=1.499554143D-06 Lambda=-5.17616122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174868 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07965 0.00015 0.00000 0.00039 0.00039 2.08004 R2 2.07663 -0.00001 0.00000 -0.00006 -0.00006 2.07657 R3 2.61156 0.00020 0.00000 0.00007 0.00007 2.61163 R4 4.00535 -0.00021 0.00000 -0.00098 -0.00098 4.00437 R5 4.54145 -0.00010 0.00000 -0.00048 -0.00048 4.54097 R6 4.47700 -0.00003 0.00000 0.00034 0.00034 4.47734 R7 2.08228 -0.00003 0.00000 -0.00012 -0.00012 2.08216 R8 2.64015 0.00011 0.00000 0.00057 0.00057 2.64072 R9 2.08225 -0.00001 0.00000 -0.00005 -0.00005 2.08220 R10 2.61160 0.00027 0.00000 -0.00019 -0.00019 2.61141 R11 2.08053 -0.00006 0.00000 -0.00023 -0.00023 2.08031 R12 2.07662 0.00004 0.00000 0.00003 0.00003 2.07665 R13 4.00153 -0.00021 0.00000 0.00293 0.00293 4.00447 R14 4.48026 -0.00013 0.00000 -0.00518 -0.00518 4.47508 R15 2.07796 0.00003 0.00000 -0.00002 -0.00002 2.07794 R16 2.07920 -0.00001 0.00000 -0.00059 -0.00059 2.07861 R17 2.61339 0.00038 0.00000 -0.00003 -0.00002 2.61337 R18 2.07930 0.00000 0.00000 -0.00016 -0.00016 2.07914 R19 2.07807 -0.00001 0.00000 -0.00006 -0.00006 2.07801 A1 2.00298 -0.00003 0.00000 -0.00022 -0.00022 2.00276 A2 2.11591 0.00002 0.00000 0.00018 0.00018 2.11608 A3 2.01517 0.00007 0.00000 0.00066 0.00066 2.01584 A4 2.09403 0.00001 0.00000 0.00035 0.00035 2.09438 A5 1.77443 0.00000 0.00000 -0.00098 -0.00098 1.77345 A6 1.47961 -0.00001 0.00000 -0.00067 -0.00067 1.47894 A7 1.73371 -0.00004 0.00000 -0.00034 -0.00035 1.73337 A8 1.56534 -0.00005 0.00000 -0.00069 -0.00069 1.56465 A9 2.08812 -0.00002 0.00000 0.00005 0.00005 2.08817 A10 2.11489 0.00004 0.00000 0.00019 0.00019 2.11508 A11 2.06651 -0.00001 0.00000 -0.00008 -0.00008 2.06643 A12 2.06644 0.00000 0.00000 -0.00004 -0.00005 2.06640 A13 2.11497 0.00000 0.00000 0.00013 0.00013 2.11510 A14 2.08794 0.00000 0.00000 0.00017 0.00017 2.08811 A15 2.11583 -0.00004 0.00000 0.00022 0.00022 2.11605 A16 2.09384 0.00000 0.00000 0.00064 0.00064 2.09448 A17 1.73544 -0.00009 0.00000 -0.00131 -0.00131 1.73413 A18 2.00290 0.00001 0.00000 -0.00075 -0.00075 2.00215 A19 1.77020 0.00014 0.00000 0.00509 0.00509 1.77529 A20 1.57339 0.00002 0.00000 0.00015 0.00015 1.57354 A21 1.91924 -0.00003 0.00000 -0.00107 -0.00107 1.91817 A22 2.05788 0.00008 0.00000 0.00035 0.00035 2.05823 A23 1.28705 0.00000 0.00000 0.00041 0.00041 1.28745 A24 1.72145 -0.00004 0.00000 -0.00107 -0.00107 1.72038 A25 2.01225 -0.00001 0.00000 -0.00020 -0.00021 2.01204 A26 2.09460 -0.00003 0.00000 -0.00022 -0.00022 2.09439 A27 2.09361 0.00003 0.00000 0.00072 0.00072 2.09434 A28 1.91840 0.00009 0.00000 0.00122 0.00122 1.91962 A29 1.57358 0.00000 0.00000 0.00074 0.00074 1.57432 A30 1.58918 -0.00007 0.00000 -0.00257 -0.00257 1.58661 A31 1.72233 0.00006 0.00000 0.00056 0.00056 1.72289 A32 1.28589 0.00001 0.00000 0.00109 0.00109 1.28698 A33 2.05972 -0.00006 0.00000 -0.00180 -0.00181 2.05791 A34 2.09385 -0.00004 0.00000 0.00043 0.00043 2.09428 A35 2.09478 -0.00002 0.00000 -0.00064 -0.00064 2.09414 A36 2.01098 0.00005 0.00000 0.00047 0.00047 2.01145 D1 -2.71589 0.00003 0.00000 -0.00089 -0.00089 -2.71678 D2 0.60538 0.00002 0.00000 -0.00194 -0.00194 0.60344 D3 0.01122 0.00002 0.00000 -0.00008 -0.00008 0.01113 D4 -2.95070 0.00001 0.00000 -0.00113 -0.00113 -2.95183 D5 1.91982 0.00000 0.00000 -0.00138 -0.00138 1.91844 D6 -1.04209 -0.00002 0.00000 -0.00243 -0.00243 -1.04452 D7 1.47353 -0.00002 0.00000 -0.00128 -0.00128 1.47225 D8 -1.48839 -0.00003 0.00000 -0.00233 -0.00233 -1.49072 D9 -1.09082 0.00003 0.00000 0.00097 0.00097 -1.08984 D10 3.06039 0.00000 0.00000 0.00036 0.00037 3.06075 D11 3.03799 0.00004 0.00000 0.00105 0.00105 3.03904 D12 0.90601 0.00000 0.00000 0.00044 0.00044 0.90645 D13 2.96288 0.00002 0.00000 0.00314 0.00314 2.96603 D14 -0.00008 -0.00002 0.00000 0.00155 0.00155 0.00146 D15 -0.00119 0.00001 0.00000 0.00209 0.00209 0.00090 D16 -2.96416 -0.00003 0.00000 0.00050 0.00050 -2.96366 D17 -0.60950 0.00001 0.00000 0.00420 0.00420 -0.60530 D18 2.94758 0.00011 0.00000 0.00407 0.00407 2.95165 D19 1.04303 0.00000 0.00000 -0.00148 -0.00147 1.04155 D20 2.71289 -0.00003 0.00000 0.00261 0.00260 2.71549 D21 -0.01323 0.00006 0.00000 0.00248 0.00248 -0.01075 D22 -1.91777 -0.00005 0.00000 -0.00307 -0.00307 -1.92084 D23 -0.90289 0.00000 0.00000 -0.00009 -0.00009 -0.90298 D24 -3.03502 0.00002 0.00000 -0.00115 -0.00116 -3.03618 D25 1.23705 -0.00003 0.00000 -0.00161 -0.00161 1.23544 D26 -3.05626 -0.00002 0.00000 -0.00201 -0.00201 -3.05827 D27 1.09479 0.00000 0.00000 -0.00308 -0.00308 1.09171 D28 -0.91632 -0.00005 0.00000 -0.00353 -0.00353 -0.91986 D29 -0.00194 0.00001 0.00000 0.00012 0.00012 -0.00182 D30 0.45456 0.00000 0.00000 0.00051 0.00051 0.45507 D31 1.78283 0.00005 0.00000 0.00208 0.00208 1.78491 D32 -1.80681 0.00004 0.00000 0.00286 0.00286 -1.80395 D33 -0.45780 -0.00003 0.00000 0.00017 0.00017 -0.45762 D34 -0.00130 -0.00004 0.00000 0.00056 0.00056 -0.00074 D35 1.32697 0.00001 0.00000 0.00213 0.00213 1.32911 D36 -2.26267 0.00000 0.00000 0.00291 0.00291 -2.25976 D37 1.80024 0.00002 0.00000 -0.00044 -0.00044 1.79980 D38 2.25673 0.00002 0.00000 -0.00005 -0.00005 2.25668 D39 -2.69818 0.00006 0.00000 0.00152 0.00152 -2.69666 D40 -0.00464 0.00006 0.00000 0.00230 0.00230 -0.00234 D41 -1.78691 -0.00001 0.00000 0.00028 0.00028 -1.78662 D42 -1.33041 -0.00001 0.00000 0.00067 0.00067 -1.32974 D43 -0.00214 0.00003 0.00000 0.00225 0.00225 0.00011 D44 2.69141 0.00003 0.00000 0.00302 0.00302 2.69443 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007189 0.001800 NO RMS Displacement 0.001748 0.001200 NO Predicted change in Energy=-1.838196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629470 0.956898 -1.074328 2 1 0 -1.575502 0.417065 -0.915696 3 1 0 -0.506908 1.384934 -2.078961 4 6 0 0.089338 1.470996 -0.011794 5 1 0 0.775769 2.316969 -0.176655 6 6 0 0.128489 0.813845 1.220831 7 1 0 0.843707 1.167545 1.980729 8 6 0 -0.548761 -0.374098 1.420250 9 1 0 -1.515743 -0.569016 0.931550 10 1 0 -0.365249 -0.965588 2.328037 11 6 0 0.353537 -0.908709 -1.282772 12 1 0 1.254969 -0.410755 -1.668222 13 1 0 -0.378075 -1.212366 -2.045946 14 6 0 0.391209 -1.559847 -0.063302 15 1 0 -0.310579 -2.381622 0.143320 16 1 0 1.323353 -1.581358 0.519661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100708 0.000000 3 H 1.098874 1.852525 0.000000 4 C 1.382013 2.167833 2.153160 0.000000 5 H 2.151815 3.111959 2.476433 1.101833 0.000000 6 C 2.421306 2.761479 3.408592 1.397407 2.152050 7 H 3.398234 3.847735 4.283982 2.152046 2.445423 8 C 2.828601 2.671474 3.916685 2.421217 3.397989 9 H 2.671599 2.094813 3.728115 2.761853 3.848123 10 H 3.916868 3.728034 4.996664 3.408578 4.283758 11 C 2.119019 2.369306 2.575865 2.710754 3.436099 12 H 2.402977 3.043542 2.549003 2.764677 3.145614 13 H 2.390177 2.316537 2.600703 3.399512 4.157140 14 C 2.897925 2.915940 3.679841 3.046275 3.897491 15 H 3.567923 3.248721 4.377673 3.876424 4.833145 16 H 3.577298 3.802276 4.347594 3.334982 3.997706 6 7 8 9 10 6 C 0.000000 7 H 1.101855 0.000000 8 C 1.381899 2.151690 0.000000 9 H 2.167830 3.111820 1.100852 0.000000 10 H 2.153153 2.476380 1.098915 1.852318 0.000000 11 C 3.047273 3.898915 2.899359 2.917674 3.682096 12 H 3.333952 3.996875 3.576793 3.802724 4.347762 13 H 3.877367 4.834339 3.570201 3.251718 4.380957 14 C 2.711538 3.438239 2.119073 2.368110 2.577571 15 H 3.400709 4.159932 2.391115 2.315009 2.604060 16 H 2.767009 3.149801 2.402779 3.042196 2.549661 11 12 13 14 15 11 C 0.000000 12 H 1.099596 0.000000 13 H 1.099953 1.857980 0.000000 14 C 1.382934 2.154591 2.154859 0.000000 15 H 2.155055 3.101120 2.482861 1.100233 0.000000 16 H 2.154475 2.482301 3.100540 1.099637 1.857899 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 0.377380 1.415516 0.512934 2 1 0 0.085078 1.046814 1.508011 3 1 0 0.260987 2.498991 0.371311 4 6 0 1.251676 0.704106 -0.286731 5 1 0 1.836894 1.230954 -1.057437 6 6 0 1.258411 -0.693284 -0.286735 7 1 0 1.849398 -1.214436 -1.056942 8 6 0 0.389926 -1.413057 0.511579 9 1 0 0.093956 -1.047980 1.507066 10 1 0 0.283999 -2.497620 0.369741 11 6 0 -1.458800 0.685652 -0.252561 12 1 0 -1.305814 1.235311 -1.192551 13 1 0 -2.005836 1.233899 0.528512 14 6 0 -1.452893 -0.697269 -0.251400 15 1 0 -1.995474 -1.248939 0.530764 16 1 0 -1.297382 -1.246975 -1.190995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762793 3.8585575 2.4542051 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 142.1991863318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000219 0.000046 -0.007747 Ang= -0.89 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(RAM1) = 0.111655103624 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195822 -0.000085328 0.000029134 2 1 -0.000029373 -0.000008463 0.000004815 3 1 -0.000006682 0.000017445 0.000000098 4 6 -0.000095667 0.000005928 -0.000008315 5 1 -0.000010638 0.000008089 0.000001393 6 6 0.000089356 0.000033626 -0.000048125 7 1 0.000008293 -0.000007000 -0.000010488 8 6 -0.000102673 -0.000103576 -0.000093444 9 1 0.000028218 0.000023490 0.000010129 10 1 0.000052843 -0.000007889 -0.000043993 11 6 -0.000050466 0.000220702 0.000082947 12 1 0.000022134 0.000022854 -0.000015564 13 1 -0.000116276 -0.000060682 -0.000128130 14 6 0.000055093 -0.000137908 0.000168319 15 1 -0.000030355 0.000020717 -0.000007399 16 1 -0.000009627 0.000057996 0.000058624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220702 RMS 0.000073146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182990 RMS 0.000033975 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04797 0.00241 0.00840 0.01020 0.01417 Eigenvalues --- 0.01521 0.01650 0.01885 0.01962 0.02188 Eigenvalues --- 0.02379 0.02512 0.02832 0.03286 0.03874 Eigenvalues --- 0.03988 0.04381 0.05543 0.06637 0.06992 Eigenvalues --- 0.07407 0.08338 0.08960 0.09471 0.11241 Eigenvalues --- 0.11602 0.13303 0.13978 0.20070 0.24908 Eigenvalues --- 0.25324 0.27614 0.29397 0.32867 0.35391 Eigenvalues --- 0.36438 0.36607 0.37950 0.38095 0.71652 Eigenvalues --- 0.72691 0.87790 Eigenvectors required to have negative eigenvalues: R13 R4 D2 D1 D17 1 -0.45823 -0.44170 0.23246 0.22918 -0.22660 D39 D20 A3 A22 D44 1 0.22277 -0.19544 0.17908 0.16751 -0.16384 RFO step: Lambda0=2.593614828D-07 Lambda=-1.26411431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099476 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 0.00004 0.00000 0.00006 0.00006 2.08010 R2 2.07657 0.00001 0.00000 0.00001 0.00001 2.07658 R3 2.61163 -0.00007 0.00000 -0.00031 -0.00031 2.61132 R4 4.00437 -0.00005 0.00000 0.00057 0.00057 4.00493 R5 4.54097 -0.00004 0.00000 -0.00242 -0.00242 4.53855 R6 4.47734 -0.00002 0.00000 -0.00159 -0.00159 4.47575 R7 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R8 2.64072 -0.00004 0.00000 -0.00002 -0.00002 2.64070 R9 2.08220 0.00000 0.00000 -0.00005 -0.00005 2.08216 R10 2.61141 0.00006 0.00000 0.00005 0.00005 2.61147 R11 2.08031 -0.00003 0.00000 -0.00015 -0.00015 2.08016 R12 2.07665 -0.00002 0.00000 -0.00009 -0.00009 2.07656 R13 4.00447 -0.00013 0.00000 -0.00007 -0.00007 4.00440 R14 4.47508 -0.00001 0.00000 0.00054 0.00054 4.47562 R15 2.07794 0.00005 0.00000 0.00011 0.00011 2.07805 R16 2.07861 0.00018 0.00000 0.00062 0.00062 2.07924 R17 2.61337 0.00012 0.00000 -0.00001 -0.00001 2.61336 R18 2.07914 0.00000 0.00000 -0.00004 -0.00004 2.07910 R19 2.07801 0.00002 0.00000 0.00002 0.00002 2.07803 A1 2.00276 0.00000 0.00000 -0.00011 -0.00011 2.00265 A2 2.11608 0.00000 0.00000 -0.00007 -0.00007 2.11602 A3 2.01584 0.00002 0.00000 -0.00096 -0.00096 2.01487 A4 2.09438 -0.00001 0.00000 0.00014 0.00014 2.09452 A5 1.77345 0.00002 0.00000 0.00086 0.00086 1.77431 A6 1.47894 0.00001 0.00000 0.00025 0.00025 1.47920 A7 1.73337 0.00001 0.00000 0.00032 0.00032 1.73368 A8 1.56465 0.00000 0.00000 0.00082 0.00083 1.56548 A9 2.08817 0.00000 0.00000 -0.00003 -0.00002 2.08815 A10 2.11508 0.00000 0.00000 -0.00005 -0.00005 2.11503 A11 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A12 2.06640 0.00000 0.00000 0.00004 0.00004 2.06644 A13 2.11510 0.00000 0.00000 -0.00014 -0.00014 2.11496 A14 2.08811 0.00001 0.00000 0.00012 0.00012 2.08823 A15 2.11605 -0.00001 0.00000 0.00008 0.00008 2.11613 A16 2.09448 0.00000 0.00000 0.00003 0.00003 2.09451 A17 1.73413 0.00000 0.00000 -0.00015 -0.00015 1.73398 A18 2.00215 0.00001 0.00000 0.00041 0.00041 2.00256 A19 1.77529 -0.00006 0.00000 -0.00149 -0.00149 1.77381 A20 1.57354 0.00001 0.00000 0.00038 0.00038 1.57392 A21 1.91817 0.00001 0.00000 0.00095 0.00095 1.91911 A22 2.05823 0.00001 0.00000 -0.00157 -0.00157 2.05666 A23 1.28745 0.00000 0.00000 -0.00022 -0.00022 1.28723 A24 1.72038 0.00000 0.00000 0.00145 0.00145 1.72183 A25 2.01204 0.00000 0.00000 -0.00007 -0.00007 2.01198 A26 2.09439 0.00000 0.00000 0.00010 0.00010 2.09448 A27 2.09434 -0.00001 0.00000 0.00006 0.00006 2.09440 A28 1.91962 -0.00004 0.00000 -0.00114 -0.00114 1.91848 A29 1.57432 0.00001 0.00000 -0.00008 -0.00008 1.57424 A30 1.58661 -0.00001 0.00000 -0.00042 -0.00042 1.58618 A31 1.72289 -0.00004 0.00000 -0.00181 -0.00181 1.72109 A32 1.28698 0.00001 0.00000 0.00060 0.00060 1.28758 A33 2.05791 -0.00001 0.00000 -0.00028 -0.00028 2.05763 A34 2.09428 -0.00001 0.00000 -0.00006 -0.00006 2.09422 A35 2.09414 0.00002 0.00000 0.00035 0.00035 2.09449 A36 2.01145 0.00001 0.00000 0.00046 0.00046 2.01191 D1 -2.71678 0.00001 0.00000 -0.00027 -0.00027 -2.71705 D2 0.60344 0.00003 0.00000 0.00024 0.00024 0.60369 D3 0.01113 -0.00001 0.00000 -0.00041 -0.00041 0.01072 D4 -2.95183 0.00000 0.00000 0.00010 0.00010 -2.95173 D5 1.91844 0.00001 0.00000 0.00090 0.00090 1.91935 D6 -1.04452 0.00002 0.00000 0.00142 0.00142 -1.04310 D7 1.47225 -0.00001 0.00000 0.00035 0.00035 1.47260 D8 -1.49072 0.00001 0.00000 0.00087 0.00087 -1.48985 D9 -1.08984 0.00000 0.00000 -0.00090 -0.00090 -1.09075 D10 3.06075 0.00000 0.00000 -0.00135 -0.00135 3.05940 D11 3.03904 0.00001 0.00000 -0.00146 -0.00146 3.03759 D12 0.90645 0.00001 0.00000 -0.00191 -0.00191 0.90455 D13 2.96603 -0.00002 0.00000 -0.00095 -0.00095 2.96508 D14 0.00146 -0.00003 0.00000 -0.00115 -0.00114 0.00032 D15 0.00090 -0.00001 0.00000 -0.00044 -0.00044 0.00046 D16 -2.96366 -0.00002 0.00000 -0.00064 -0.00064 -2.96430 D17 -0.60530 -0.00001 0.00000 0.00128 0.00128 -0.60401 D18 2.95165 -0.00002 0.00000 -0.00026 -0.00026 2.95139 D19 1.04155 0.00006 0.00000 0.00164 0.00164 1.04319 D20 2.71549 -0.00002 0.00000 0.00110 0.00110 2.71659 D21 -0.01075 -0.00003 0.00000 -0.00044 -0.00044 -0.01119 D22 -1.92084 0.00005 0.00000 0.00145 0.00145 -1.91939 D23 -0.90298 -0.00001 0.00000 -0.00213 -0.00213 -0.90511 D24 -3.03618 0.00001 0.00000 -0.00176 -0.00176 -3.03794 D25 1.23544 0.00000 0.00000 -0.00222 -0.00222 1.23322 D26 -3.05827 0.00001 0.00000 -0.00161 -0.00161 -3.05988 D27 1.09171 0.00002 0.00000 -0.00124 -0.00124 1.09047 D28 -0.91986 0.00002 0.00000 -0.00170 -0.00170 -0.92156 D29 -0.00182 0.00002 0.00000 0.00215 0.00215 0.00034 D30 0.45507 0.00001 0.00000 0.00157 0.00157 0.45663 D31 1.78491 -0.00001 0.00000 0.00126 0.00126 1.78617 D32 -1.80395 0.00004 0.00000 0.00329 0.00329 -1.80067 D33 -0.45762 0.00000 0.00000 0.00157 0.00157 -0.45606 D34 -0.00074 -0.00001 0.00000 0.00098 0.00098 0.00024 D35 1.32911 -0.00002 0.00000 0.00067 0.00067 1.32977 D36 -2.25976 0.00003 0.00000 0.00270 0.00270 -2.25706 D37 1.79980 0.00001 0.00000 0.00080 0.00080 1.80060 D38 2.25668 0.00000 0.00000 0.00021 0.00021 2.25689 D39 -2.69666 -0.00001 0.00000 -0.00010 -0.00010 -2.69676 D40 -0.00234 0.00004 0.00000 0.00193 0.00193 -0.00041 D41 -1.78662 0.00000 0.00000 0.00101 0.00101 -1.78561 D42 -1.32974 -0.00001 0.00000 0.00043 0.00043 -1.32931 D43 0.00011 -0.00002 0.00000 0.00012 0.00012 0.00022 D44 2.69443 0.00002 0.00000 0.00215 0.00215 2.69657 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-5.023775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628939 0.957486 -1.074419 2 1 0 -1.574893 0.417352 -0.916123 3 1 0 -0.506445 1.385888 -2.078910 4 6 0 0.089397 1.471336 -0.011658 5 1 0 0.775845 2.317383 -0.176137 6 6 0 0.128612 0.813573 1.220626 7 1 0 0.844153 1.166565 1.980513 8 6 0 -0.549336 -0.374090 1.419540 9 1 0 -1.515940 -0.568662 0.930136 10 1 0 -0.365779 -0.966351 2.326759 11 6 0 0.352733 -0.909232 -1.282251 12 1 0 1.253447 -0.410594 -1.668664 13 1 0 -0.379682 -1.213385 -2.044933 14 6 0 0.391987 -1.560251 -0.062771 15 1 0 -0.309091 -2.382436 0.144523 16 1 0 1.324013 -1.579690 0.520471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100741 0.000000 3 H 1.098879 1.852490 0.000000 4 C 1.381850 2.167672 2.153105 0.000000 5 H 2.151662 3.111859 2.476388 1.101844 0.000000 6 C 2.421121 2.761271 3.408487 1.397396 2.152046 7 H 3.397989 3.847545 4.283823 2.152043 2.445443 8 C 2.828297 2.670856 3.916442 2.421138 3.397988 9 H 2.670981 2.093888 3.727426 2.761463 3.847776 10 H 3.916429 3.727314 4.996272 3.408475 4.283773 11 C 2.119319 2.368463 2.576903 2.711246 3.437086 12 H 2.401697 3.041598 2.548111 2.764479 3.146046 13 H 2.390964 2.315609 2.602584 3.400290 4.158601 14 C 2.899090 2.916803 3.681268 3.047080 3.898236 15 H 3.569762 3.250544 4.379825 3.877466 4.834068 16 H 3.577004 3.802057 4.347644 3.334097 3.996615 6 7 8 9 10 6 C 0.000000 7 H 1.101831 0.000000 8 C 1.381928 2.151771 0.000000 9 H 2.167836 3.111968 1.100772 0.000000 10 H 2.153157 2.476521 1.098868 1.852453 0.000000 11 C 3.046749 3.898212 2.898238 2.915919 3.680282 12 H 3.333442 3.996430 3.576082 3.801085 4.346742 13 H 3.876957 4.833855 3.568721 3.249274 4.378688 14 C 2.711368 3.437294 2.119036 2.368395 2.576195 15 H 3.400596 4.158875 2.390991 2.315911 2.602049 16 H 2.765305 3.147047 2.402339 3.042258 2.548384 11 12 13 14 15 11 C 0.000000 12 H 1.099654 0.000000 13 H 1.100284 1.858268 0.000000 14 C 1.382931 2.154696 2.155169 0.000000 15 H 2.155000 3.101182 2.483018 1.100213 0.000000 16 H 2.154694 2.482756 3.101298 1.099646 1.858162 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 0.387182 1.413412 0.512200 2 1 0 0.091868 1.046966 1.507257 3 1 0 0.278433 2.497668 0.370430 4 6 0 1.256755 0.695767 -0.286760 5 1 0 1.845816 1.218285 -1.057501 6 6 0 1.253463 -0.701625 -0.286549 7 1 0 1.840397 -1.227152 -1.056848 8 6 0 0.380178 -1.414876 0.512431 9 1 0 0.086453 -1.046915 1.507433 10 1 0 0.266088 -2.498589 0.370791 11 6 0 -1.454269 0.694682 -0.251997 12 1 0 -1.297271 1.244363 -1.191381 13 1 0 -1.997851 1.246035 0.529766 14 6 0 -1.457654 -0.688244 -0.252222 15 1 0 -2.004126 -1.236975 0.529272 16 1 0 -1.303733 -1.238384 -1.191837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767823 3.8583472 2.4542674 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 142.2011991070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000119 0.000048 0.003316 Ang= 0.38 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(RAM1) = 0.111654722246 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017004 -0.000034077 -0.000013488 2 1 -0.000034515 0.000008111 -0.000009441 3 1 0.000015583 -0.000009541 0.000001058 4 6 0.000022458 0.000049966 -0.000046905 5 1 -0.000006671 0.000010263 0.000007922 6 6 -0.000017440 -0.000072045 0.000068388 7 1 0.000003250 -0.000003403 0.000003823 8 6 0.000029436 -0.000009515 -0.000028280 9 1 -0.000011688 0.000011699 0.000014021 10 1 0.000008758 0.000007890 0.000014995 11 6 0.000000890 0.000030180 -0.000061971 12 1 0.000001740 -0.000024679 -0.000008074 13 1 0.000030565 0.000005596 0.000043405 14 6 -0.000008797 0.000018124 0.000005420 15 1 -0.000009470 0.000002485 0.000004614 16 1 -0.000007094 0.000008947 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072045 RMS 0.000025211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076289 RMS 0.000013884 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04889 0.00172 0.00799 0.01006 0.01478 Eigenvalues --- 0.01558 0.01648 0.01862 0.02009 0.02190 Eigenvalues --- 0.02381 0.02516 0.02835 0.03283 0.03943 Eigenvalues --- 0.03988 0.04386 0.05527 0.06679 0.07019 Eigenvalues --- 0.07406 0.08344 0.08994 0.09455 0.11247 Eigenvalues --- 0.11602 0.13246 0.13970 0.20076 0.25080 Eigenvalues --- 0.25342 0.27614 0.29444 0.32877 0.35393 Eigenvalues --- 0.36438 0.36613 0.37957 0.38106 0.71706 Eigenvalues --- 0.72692 0.87797 Eigenvectors required to have negative eigenvalues: R13 R4 D2 D39 D1 1 -0.45784 -0.44246 0.23701 0.22977 0.22863 D17 D20 A3 R14 A22 1 -0.21904 -0.18824 0.17891 -0.16478 0.16435 RFO step: Lambda0=5.835994382D-09 Lambda=-1.56388788D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028526 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 0.00001 0.00000 0.00003 0.00003 2.08013 R2 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61132 0.00004 0.00000 0.00002 0.00002 2.61133 R4 4.00493 -0.00002 0.00000 -0.00001 -0.00001 4.00492 R5 4.53855 0.00001 0.00000 0.00038 0.00038 4.53893 R6 4.47575 0.00001 0.00000 0.00037 0.00037 4.47612 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.64070 0.00008 0.00000 0.00028 0.00028 2.64097 R9 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R10 2.61147 -0.00004 0.00000 -0.00009 -0.00009 2.61138 R11 2.08016 0.00000 0.00000 0.00001 0.00001 2.08017 R12 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R13 4.00440 -0.00002 0.00000 0.00037 0.00037 4.00477 R14 4.47562 0.00001 0.00000 0.00069 0.00069 4.47630 R15 2.07805 -0.00001 0.00000 -0.00004 -0.00004 2.07800 R16 2.07924 -0.00005 0.00000 -0.00019 -0.00019 2.07904 R17 2.61336 0.00002 0.00000 -0.00002 -0.00002 2.61334 R18 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R19 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 2.00265 -0.00001 0.00000 0.00003 0.00003 2.00268 A2 2.11602 0.00001 0.00000 0.00013 0.00013 2.11615 A3 2.01487 0.00001 0.00000 0.00009 0.00009 2.01496 A4 2.09452 0.00000 0.00000 -0.00016 -0.00016 2.09436 A5 1.77431 0.00000 0.00000 -0.00033 -0.00033 1.77398 A6 1.47920 -0.00001 0.00000 -0.00048 -0.00048 1.47872 A7 1.73368 -0.00001 0.00000 0.00016 0.00016 1.73384 A8 1.56548 0.00000 0.00000 0.00030 0.00030 1.56578 A9 2.08815 0.00001 0.00000 0.00006 0.00006 2.08821 A10 2.11503 -0.00001 0.00000 0.00009 0.00009 2.11512 A11 2.06643 0.00000 0.00000 -0.00013 -0.00013 2.06630 A12 2.06644 0.00000 0.00000 -0.00010 -0.00010 2.06634 A13 2.11496 0.00001 0.00000 0.00006 0.00006 2.11502 A14 2.08823 -0.00001 0.00000 0.00002 0.00002 2.08825 A15 2.11613 -0.00001 0.00000 -0.00001 -0.00001 2.11612 A16 2.09451 -0.00001 0.00000 -0.00011 -0.00011 2.09439 A17 1.73398 -0.00001 0.00000 -0.00029 -0.00029 1.73369 A18 2.00256 0.00001 0.00000 0.00009 0.00009 2.00265 A19 1.77381 0.00001 0.00000 0.00021 0.00021 1.77401 A20 1.57392 0.00001 0.00000 0.00013 0.00013 1.57405 A21 1.91911 -0.00001 0.00000 -0.00027 -0.00027 1.91884 A22 2.05666 0.00001 0.00000 0.00013 0.00013 2.05680 A23 1.28723 0.00000 0.00000 -0.00009 -0.00009 1.28714 A24 1.72183 0.00000 0.00000 -0.00004 -0.00004 1.72179 A25 2.01198 0.00000 0.00000 0.00008 0.00008 2.01206 A26 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A27 2.09440 0.00000 0.00000 -0.00012 -0.00012 2.09428 A28 1.91848 0.00003 0.00000 0.00040 0.00040 1.91888 A29 1.57424 -0.00001 0.00000 -0.00045 -0.00045 1.57379 A30 1.58618 -0.00002 0.00000 -0.00025 -0.00025 1.58593 A31 1.72109 0.00002 0.00000 0.00034 0.00034 1.72143 A32 1.28758 -0.00001 0.00000 -0.00034 -0.00034 1.28724 A33 2.05763 -0.00001 0.00000 -0.00030 -0.00030 2.05733 A34 2.09422 0.00000 0.00000 0.00007 0.00007 2.09429 A35 2.09449 0.00000 0.00000 -0.00006 -0.00006 2.09443 A36 2.01191 0.00000 0.00000 0.00011 0.00011 2.01202 D1 -2.71705 0.00001 0.00000 0.00058 0.00058 -2.71647 D2 0.60369 0.00001 0.00000 0.00046 0.00046 0.60415 D3 0.01072 0.00001 0.00000 0.00058 0.00058 0.01131 D4 -2.95173 0.00001 0.00000 0.00046 0.00046 -2.95127 D5 1.91935 0.00000 0.00000 0.00022 0.00022 1.91957 D6 -1.04310 0.00000 0.00000 0.00010 0.00010 -1.04301 D7 1.47260 0.00000 0.00000 0.00022 0.00022 1.47282 D8 -1.48985 0.00000 0.00000 0.00009 0.00009 -1.48975 D9 -1.09075 -0.00001 0.00000 -0.00065 -0.00065 -1.09139 D10 3.05940 -0.00001 0.00000 -0.00051 -0.00051 3.05888 D11 3.03759 -0.00001 0.00000 -0.00042 -0.00042 3.03717 D12 0.90455 0.00000 0.00000 -0.00029 -0.00029 0.90426 D13 2.96508 -0.00001 0.00000 -0.00039 -0.00039 2.96468 D14 0.00032 -0.00001 0.00000 -0.00029 -0.00029 0.00003 D15 0.00046 -0.00001 0.00000 -0.00053 -0.00053 -0.00008 D16 -2.96430 0.00000 0.00000 -0.00043 -0.00043 -2.96473 D17 -0.60401 -0.00001 0.00000 -0.00008 -0.00008 -0.60409 D18 2.95139 0.00000 0.00000 -0.00002 -0.00002 2.95137 D19 1.04319 -0.00001 0.00000 -0.00004 -0.00004 1.04315 D20 2.71659 -0.00001 0.00000 0.00004 0.00004 2.71663 D21 -0.01119 0.00000 0.00000 0.00010 0.00010 -0.01109 D22 -1.91939 0.00000 0.00000 0.00008 0.00008 -1.91931 D23 -0.90511 -0.00001 0.00000 -0.00013 -0.00013 -0.90523 D24 -3.03794 0.00000 0.00000 -0.00011 -0.00011 -3.03805 D25 1.23322 -0.00001 0.00000 -0.00020 -0.00020 1.23301 D26 -3.05988 0.00000 0.00000 0.00003 0.00003 -3.05985 D27 1.09047 0.00000 0.00000 0.00005 0.00005 1.09052 D28 -0.92156 0.00000 0.00000 -0.00005 -0.00005 -0.92161 D29 0.00034 0.00000 0.00000 0.00022 0.00022 0.00055 D30 0.45663 0.00000 0.00000 0.00015 0.00015 0.45678 D31 1.78617 0.00000 0.00000 -0.00005 -0.00005 1.78612 D32 -1.80067 0.00000 0.00000 0.00030 0.00030 -1.80037 D33 -0.45606 -0.00001 0.00000 0.00017 0.00017 -0.45589 D34 0.00024 -0.00001 0.00000 0.00010 0.00010 0.00034 D35 1.32977 -0.00001 0.00000 -0.00010 -0.00010 1.32967 D36 -2.25706 -0.00001 0.00000 0.00025 0.00025 -2.25682 D37 1.80060 0.00001 0.00000 0.00032 0.00032 1.80092 D38 2.25689 0.00001 0.00000 0.00026 0.00026 2.25715 D39 -2.69676 0.00001 0.00000 0.00006 0.00006 -2.69670 D40 -0.00041 0.00001 0.00000 0.00040 0.00040 -0.00001 D41 -1.78561 0.00000 0.00000 0.00030 0.00030 -1.78531 D42 -1.32931 0.00000 0.00000 0.00023 0.00023 -1.32908 D43 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D44 2.69657 0.00000 0.00000 0.00038 0.00038 2.69695 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-7.527555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4017 -DE/DX = 0.0 ! ! R6 R(2,11) 2.3685 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(8,14) 2.119 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3684 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1003 -DE/DX = -0.0001 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7434 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2388 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.4436 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0071 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.6604 -DE/DX = 0.0 ! ! A6 A(3,1,12) 84.7518 -DE/DX = 0.0 ! ! A7 A(4,1,11) 99.3327 -DE/DX = 0.0 ! ! A8 A(4,1,12) 89.6952 -DE/DX = 0.0 ! ! A9 A(1,4,5) 119.6421 -DE/DX = 0.0 ! ! A10 A(1,4,6) 121.1825 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.3974 -DE/DX = 0.0 ! ! A12 A(4,6,7) 118.3982 -DE/DX = 0.0 ! ! A13 A(4,6,8) 121.1782 -DE/DX = 0.0 ! ! A14 A(7,6,8) 119.6468 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.2453 -DE/DX = 0.0 ! ! A16 A(6,8,10) 120.0063 -DE/DX = 0.0 ! ! A17 A(6,8,14) 99.3497 -DE/DX = 0.0 ! ! A18 A(9,8,10) 114.7382 -DE/DX = 0.0 ! ! A19 A(10,8,14) 101.6316 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.179 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.9571 -DE/DX = 0.0 ! ! A22 A(2,11,12) 117.8381 -DE/DX = 0.0 ! ! A23 A(2,11,13) 73.753 -DE/DX = 0.0 ! ! A24 A(2,11,14) 98.6534 -DE/DX = 0.0 ! ! A25 A(12,11,13) 115.2777 -DE/DX = 0.0 ! ! A26 A(12,11,14) 120.0051 -DE/DX = 0.0 ! ! A27 A(13,11,14) 120.0003 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.921 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.1973 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.8815 -DE/DX = 0.0 ! ! A31 A(9,14,11) 98.6109 -DE/DX = 0.0 ! ! A32 A(9,14,15) 73.7729 -DE/DX = 0.0 ! ! A33 A(9,14,16) 117.8934 -DE/DX = 0.0 ! ! A34 A(11,14,15) 119.99 -DE/DX = 0.0 ! ! A35 A(11,14,16) 120.0054 -DE/DX = 0.0 ! ! A36 A(15,14,16) 115.2739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6754 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.5887 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6145 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.1214 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9704 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.7655 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 84.3739 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -85.362 -DE/DX = 0.0 ! ! D9 D(3,1,11,13) -62.4952 -DE/DX = 0.0 ! ! D10 D(3,1,11,14) 175.2905 -DE/DX = 0.0 ! ! D11 D(4,1,11,13) 174.0409 -DE/DX = 0.0 ! ! D12 D(4,1,11,14) 51.8266 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.8863 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0182 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0262 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.8419 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -34.6074 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 169.1025 -DE/DX = 0.0 ! ! D19 D(4,6,8,14) 59.7705 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 155.6492 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.641 -DE/DX = 0.0 ! ! D22 D(7,6,8,14) -109.973 -DE/DX = 0.0 ! ! D23 D(6,8,14,11) -51.8588 -DE/DX = 0.0 ! ! D24 D(6,8,14,15) -174.0612 -DE/DX = 0.0 ! ! D25 D(6,8,14,16) 70.6582 -DE/DX = 0.0 ! ! D26 D(10,8,14,11) -175.3183 -DE/DX = 0.0 ! ! D27 D(10,8,14,15) 62.4793 -DE/DX = 0.0 ! ! D28 D(10,8,14,16) -52.8013 -DE/DX = 0.0 ! ! D29 D(1,11,14,8) 0.0192 -DE/DX = 0.0 ! ! D30 D(1,11,14,9) 26.1631 -DE/DX = 0.0 ! ! D31 D(1,11,14,15) 102.3398 -DE/DX = 0.0 ! ! D32 D(1,11,14,16) -103.1707 -DE/DX = 0.0 ! ! D33 D(2,11,14,8) -26.1302 -DE/DX = 0.0 ! ! D34 D(2,11,14,9) 0.0136 -DE/DX = 0.0 ! ! D35 D(2,11,14,15) 76.1904 -DE/DX = 0.0 ! ! D36 D(2,11,14,16) -129.3201 -DE/DX = 0.0 ! ! D37 D(12,11,14,8) 103.1666 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) 129.3104 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.5128 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0234 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.3078 -DE/DX = 0.0 ! ! D42 D(13,11,14,9) -76.1639 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 0.0128 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 154.5023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628939 0.957486 -1.074419 2 1 0 -1.574893 0.417352 -0.916123 3 1 0 -0.506445 1.385888 -2.078910 4 6 0 0.089397 1.471336 -0.011658 5 1 0 0.775845 2.317383 -0.176137 6 6 0 0.128612 0.813573 1.220626 7 1 0 0.844153 1.166565 1.980513 8 6 0 -0.549336 -0.374090 1.419540 9 1 0 -1.515940 -0.568662 0.930136 10 1 0 -0.365779 -0.966351 2.326759 11 6 0 0.352733 -0.909232 -1.282251 12 1 0 1.253447 -0.410594 -1.668664 13 1 0 -0.379682 -1.213385 -2.044933 14 6 0 0.391987 -1.560251 -0.062771 15 1 0 -0.309091 -2.382436 0.144523 16 1 0 1.324013 -1.579690 0.520471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100741 0.000000 3 H 1.098879 1.852490 0.000000 4 C 1.381850 2.167672 2.153105 0.000000 5 H 2.151662 3.111859 2.476388 1.101844 0.000000 6 C 2.421121 2.761271 3.408487 1.397396 2.152046 7 H 3.397989 3.847545 4.283823 2.152043 2.445443 8 C 2.828297 2.670856 3.916442 2.421138 3.397988 9 H 2.670981 2.093888 3.727426 2.761463 3.847776 10 H 3.916429 3.727314 4.996272 3.408475 4.283773 11 C 2.119319 2.368463 2.576903 2.711246 3.437086 12 H 2.401697 3.041598 2.548111 2.764479 3.146046 13 H 2.390964 2.315609 2.602584 3.400290 4.158601 14 C 2.899090 2.916803 3.681268 3.047080 3.898236 15 H 3.569762 3.250544 4.379825 3.877466 4.834068 16 H 3.577004 3.802057 4.347644 3.334097 3.996615 6 7 8 9 10 6 C 0.000000 7 H 1.101831 0.000000 8 C 1.381928 2.151771 0.000000 9 H 2.167836 3.111968 1.100772 0.000000 10 H 2.153157 2.476521 1.098868 1.852453 0.000000 11 C 3.046749 3.898212 2.898238 2.915919 3.680282 12 H 3.333442 3.996430 3.576082 3.801085 4.346742 13 H 3.876957 4.833855 3.568721 3.249274 4.378688 14 C 2.711368 3.437294 2.119036 2.368395 2.576195 15 H 3.400596 4.158875 2.390991 2.315911 2.602049 16 H 2.765305 3.147047 2.402339 3.042258 2.548384 11 12 13 14 15 11 C 0.000000 12 H 1.099654 0.000000 13 H 1.100284 1.858268 0.000000 14 C 1.382931 2.154696 2.155169 0.000000 15 H 2.155000 3.101182 2.483018 1.100213 0.000000 16 H 2.154694 2.482756 3.101298 1.099646 1.858162 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 0.387182 1.413412 0.512200 2 1 0 0.091868 1.046966 1.507257 3 1 0 0.278433 2.497668 0.370430 4 6 0 1.256755 0.695767 -0.286760 5 1 0 1.845816 1.218285 -1.057501 6 6 0 1.253463 -0.701625 -0.286549 7 1 0 1.840397 -1.227152 -1.056848 8 6 0 0.380178 -1.414876 0.512431 9 1 0 0.086453 -1.046915 1.507433 10 1 0 0.266088 -2.498589 0.370791 11 6 0 -1.454269 0.694682 -0.251997 12 1 0 -1.297271 1.244363 -1.191381 13 1 0 -1.997851 1.246035 0.529766 14 6 0 -1.457654 -0.688244 -0.252222 15 1 0 -2.004126 -1.236975 0.529272 16 1 0 -1.303733 -1.238384 -1.191837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767823 3.8583472 2.4542674 ********************************************************************** 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 -- -1.36479 -1.17079 -1.10549 -0.89142 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46891 -0.45567 -0.43863 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10688 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169201 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890082 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165068 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165163 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 0.878528 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892003 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 0.895363 0.000000 0.000000 0.000000 14 C 0.000000 4.212124 0.000000 0.000000 15 H 0.000000 0.000000 0.895386 0.000000 16 H 0.000000 0.000000 0.000000 0.892001 Mulliken charges: 1 1 C -0.169201 2 H 0.109918 3 H 0.102404 4 C -0.165068 5 H 0.121457 6 C -0.165163 7 H 0.121472 8 C -0.169094 9 H 0.109915 10 H 0.102385 11 C -0.212147 12 H 0.107997 13 H 0.104637 14 C -0.212124 15 H 0.104614 16 H 0.107999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043121 4 C -0.043610 6 C -0.043691 8 C 0.043206 11 C 0.000486 14 C 0.000489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= 0.0013 Z= 0.1265 Tot= 0.5607 N-N= 1.422011991070D+02 E-N=-2.403699492838D+02 KE=-2.140092813357D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RAM1|ZDO|C6H10|HJW13|16-Nov-2015|0| |# opt=(calcfc,ts,noeigen) freq=noraman am1 geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|C,-0.6289394156,0.9574860967 ,-1.0744191099|H,-1.5748932374,0.4173517303,-0.916122561|H,-0.50644505 95,1.385888135,-2.0789103698|C,0.0893969371,1.4713364812,-0.0116584152 |H,0.7758449702,2.3173833977,-0.1761371121|C,0.1286122287,0.8135734483 ,1.2206259372|H,0.8441530595,1.166564947,1.9805133587|C,-0.5493359054, -0.3740901716,1.4195403096|H,-1.5159396423,-0.5686623564,0.9301357253| H,-0.3657794941,-0.9663514424,2.3267588003|C,0.3527331837,-0.909231929 6,-1.2822510247|H,1.2534468544,-0.4105943179,-1.6686643164|H,-0.379682 273,-1.2133850782,-2.0449326554|C,0.3919870374,-1.5602507585,-0.062771 0876|H,-0.3090911244,-2.3824357211,0.1445232261|H,1.3240132009,-1.5796 899506,0.5204706549||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|R MSD=7.161e-009|RMSF=2.521e-005|Dipole=-0.0258428,-0.193611,-0.1025339| PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 14:55:35 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6289394156,0.9574860967,-1.0744191099 H,0,-1.5748932374,0.4173517303,-0.916122561 H,0,-0.5064450595,1.385888135,-2.0789103698 C,0,0.0893969371,1.4713364812,-0.0116584152 H,0,0.7758449702,2.3173833977,-0.1761371121 C,0,0.1286122287,0.8135734483,1.2206259372 H,0,0.8441530595,1.166564947,1.9805133587 C,0,-0.5493359054,-0.3740901716,1.4195403096 H,0,-1.5159396423,-0.5686623564,0.9301357253 H,0,-0.3657794941,-0.9663514424,2.3267588003 C,0,0.3527331837,-0.9092319296,-1.2822510247 H,0,1.2534468544,-0.4105943179,-1.6686643164 H,0,-0.379682273,-1.2133850782,-2.0449326554 C,0,0.3919870374,-1.5602507585,-0.0627710876 H,0,-0.3090911244,-2.3824357211,0.1445232261 H,0,1.3240132009,-1.5796899506,0.5204706549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.4017 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.3685 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.119 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3684 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7434 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2388 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 115.4436 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0071 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.6604 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 84.7518 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 99.3327 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 89.6952 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 119.6421 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.1825 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.3974 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 118.3982 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 121.1782 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 119.6468 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 121.2453 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 120.0063 calculate D2E/DX2 analytically ! ! A17 A(6,8,14) 99.3497 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 114.7382 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 101.6316 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.179 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.9571 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 117.8381 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 73.753 calculate D2E/DX2 analytically ! ! A24 A(2,11,14) 98.6534 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 115.2777 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 120.0051 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 120.0003 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.921 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 90.1973 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 90.8815 calculate D2E/DX2 analytically ! ! A31 A(9,14,11) 98.6109 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 73.7729 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 117.8934 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 119.99 calculate D2E/DX2 analytically ! ! A35 A(11,14,16) 120.0054 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 115.2739 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6754 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.5887 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6145 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.1214 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9704 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.7655 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) 84.3739 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) -85.362 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,13) -62.4952 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,14) 175.2905 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,13) 174.0409 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,14) 51.8266 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.8863 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0182 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0262 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.8419 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -34.6074 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 169.1025 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,14) 59.7705 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 155.6492 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.641 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,14) -109.973 calculate D2E/DX2 analytically ! ! D23 D(6,8,14,11) -51.8588 calculate D2E/DX2 analytically ! ! D24 D(6,8,14,15) -174.0612 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,16) 70.6582 calculate D2E/DX2 analytically ! ! D26 D(10,8,14,11) -175.3183 calculate D2E/DX2 analytically ! ! D27 D(10,8,14,15) 62.4793 calculate D2E/DX2 analytically ! ! D28 D(10,8,14,16) -52.8013 calculate D2E/DX2 analytically ! ! D29 D(1,11,14,8) 0.0192 calculate D2E/DX2 analytically ! ! D30 D(1,11,14,9) 26.1631 calculate D2E/DX2 analytically ! ! D31 D(1,11,14,15) 102.3398 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,16) -103.1707 calculate D2E/DX2 analytically ! ! D33 D(2,11,14,8) -26.1302 calculate D2E/DX2 analytically ! ! D34 D(2,11,14,9) 0.0136 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,15) 76.1904 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,16) -129.3201 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,8) 103.1666 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) 129.3104 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.5128 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0234 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.3078 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,9) -76.1639 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,15) 0.0128 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,16) 154.5023 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 -0.628939 0.957486 -1.074419 2 1 0 -1.574893 0.417352 -0.916123 3 1 0 -0.506445 1.385888 -2.078910 4 6 0 0.089397 1.471336 -0.011658 5 1 0 0.775845 2.317383 -0.176137 6 6 0 0.128612 0.813573 1.220626 7 1 0 0.844153 1.166565 1.980513 8 6 0 -0.549336 -0.374090 1.419540 9 1 0 -1.515940 -0.568662 0.930136 10 1 0 -0.365779 -0.966351 2.326759 11 6 0 0.352733 -0.909232 -1.282251 12 1 0 1.253447 -0.410594 -1.668664 13 1 0 -0.379682 -1.213385 -2.044933 14 6 0 0.391987 -1.560251 -0.062771 15 1 0 -0.309091 -2.382436 0.144523 16 1 0 1.324013 -1.579690 0.520471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100741 0.000000 3 H 1.098879 1.852490 0.000000 4 C 1.381850 2.167672 2.153105 0.000000 5 H 2.151662 3.111859 2.476388 1.101844 0.000000 6 C 2.421121 2.761271 3.408487 1.397396 2.152046 7 H 3.397989 3.847545 4.283823 2.152043 2.445443 8 C 2.828297 2.670856 3.916442 2.421138 3.397988 9 H 2.670981 2.093888 3.727426 2.761463 3.847776 10 H 3.916429 3.727314 4.996272 3.408475 4.283773 11 C 2.119319 2.368463 2.576903 2.711246 3.437086 12 H 2.401697 3.041598 2.548111 2.764479 3.146046 13 H 2.390964 2.315609 2.602584 3.400290 4.158601 14 C 2.899090 2.916803 3.681268 3.047080 3.898236 15 H 3.569762 3.250544 4.379825 3.877466 4.834068 16 H 3.577004 3.802057 4.347644 3.334097 3.996615 6 7 8 9 10 6 C 0.000000 7 H 1.101831 0.000000 8 C 1.381928 2.151771 0.000000 9 H 2.167836 3.111968 1.100772 0.000000 10 H 2.153157 2.476521 1.098868 1.852453 0.000000 11 C 3.046749 3.898212 2.898238 2.915919 3.680282 12 H 3.333442 3.996430 3.576082 3.801085 4.346742 13 H 3.876957 4.833855 3.568721 3.249274 4.378688 14 C 2.711368 3.437294 2.119036 2.368395 2.576195 15 H 3.400596 4.158875 2.390991 2.315911 2.602049 16 H 2.765305 3.147047 2.402339 3.042258 2.548384 11 12 13 14 15 11 C 0.000000 12 H 1.099654 0.000000 13 H 1.100284 1.858268 0.000000 14 C 1.382931 2.154696 2.155169 0.000000 15 H 2.155000 3.101182 2.483018 1.100213 0.000000 16 H 2.154694 2.482756 3.101298 1.099646 1.858162 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 0.387182 1.413412 0.512200 2 1 0 0.091868 1.046966 1.507257 3 1 0 0.278433 2.497668 0.370430 4 6 0 1.256755 0.695767 -0.286760 5 1 0 1.845816 1.218285 -1.057501 6 6 0 1.253463 -0.701625 -0.286549 7 1 0 1.840397 -1.227152 -1.056848 8 6 0 0.380178 -1.414876 0.512431 9 1 0 0.086453 -1.046915 1.507433 10 1 0 0.266088 -2.498589 0.370791 11 6 0 -1.454269 0.694682 -0.251997 12 1 0 -1.297271 1.244363 -1.191381 13 1 0 -1.997851 1.246035 0.529766 14 6 0 -1.457654 -0.688244 -0.252222 15 1 0 -2.004126 -1.236975 0.529272 16 1 0 -1.303733 -1.238384 -1.191837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767823 3.8583472 2.4542674 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 142.2011991070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\Dielas-Alder\ts_guess_berny.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(RAM1) = 0.111654722245 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.53D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.89D-08 Max=3.84D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.55D-09 Max=4.99D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr 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 -- -1.36479 -1.17079 -1.10549 -0.89142 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46891 -0.45567 -0.43863 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10688 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169201 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890082 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165068 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165163 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 0.878528 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897615 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892003 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 0.895363 0.000000 0.000000 0.000000 14 C 0.000000 4.212124 0.000000 0.000000 15 H 0.000000 0.000000 0.895386 0.000000 16 H 0.000000 0.000000 0.000000 0.892001 Mulliken charges: 1 1 C -0.169201 2 H 0.109918 3 H 0.102404 4 C -0.165068 5 H 0.121457 6 C -0.165163 7 H 0.121472 8 C -0.169094 9 H 0.109915 10 H 0.102385 11 C -0.212147 12 H 0.107997 13 H 0.104637 14 C -0.212124 15 H 0.104614 16 H 0.107999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043121 4 C -0.043610 6 C -0.043691 8 C 0.043206 11 C 0.000486 14 C 0.000489 APT charges: 1 1 C -0.032992 2 H 0.044889 3 H 0.067350 4 C -0.168755 5 H 0.101520 6 C -0.169078 7 H 0.101560 8 C -0.032721 9 H 0.044865 10 H 0.067336 11 C -0.129018 12 H 0.052395 13 H 0.064620 14 C -0.129046 15 H 0.064623 16 H 0.052416 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079247 4 C -0.067235 6 C -0.067518 8 C 0.079479 11 C -0.012004 14 C -0.012008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= 0.0013 Z= 0.1265 Tot= 0.5607 N-N= 1.422011991070D+02 E-N=-2.403699492835D+02 KE=-2.140092813327D+01 Exact polarizability: 66.771 0.024 74.359 -8.390 0.022 41.022 Approx polarizability: 55.355 0.023 63.268 -7.298 0.019 28.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.4443 -4.2961 -1.2888 -0.0372 -0.0032 0.0354 Low frequencies --- 3.3057 147.3577 246.5391 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3274332 1.4050452 1.2373144 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4443 147.3576 246.5391 Red. masses -- 6.2252 1.9529 4.8563 Frc consts -- 3.3553 0.0250 0.1739 IR Inten -- 5.6117 0.2691 0.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 3 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.04 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 -0.27 0.08 -0.16 0.10 -0.12 -0.02 -0.07 0.14 -0.02 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.02 -0.23 -0.03 12 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 15 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 16 1 0.22 -0.06 0.09 -0.22 -0.23 0.29 -0.20 -0.27 0.02 4 5 6 A A A Frequencies -- 272.4531 389.8660 422.1063 Red. masses -- 2.8230 2.8260 2.0652 Frc consts -- 0.1235 0.2531 0.2168 IR Inten -- 0.4641 0.0435 2.4959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 3 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 4 6 0.17 0.00 0.09 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 0.28 0.02 0.12 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 16 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 7 8 9 A A A Frequencies -- 505.9722 629.6642 685.6213 Red. masses -- 3.5543 2.0821 1.0990 Frc consts -- 0.5361 0.4864 0.3044 IR Inten -- 0.8456 0.5529 1.2985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 3 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.06 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 -0.02 0.09 0.48 -0.19 0.01 0.03 0.01 10 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 11 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 13 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.12 0.29 14 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 16 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5376 816.7708 876.4222 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2789 0.3662 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 3 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 10 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 15 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 16 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.2525 923.2097 938.5169 Red. masses -- 1.2148 1.1525 1.0718 Frc consts -- 0.6009 0.5788 0.5562 IR Inten -- 2.1954 29.2984 0.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 3 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 1 0.07 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 10 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 15 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3467 992.5236 1046.3997 Red. masses -- 1.4586 1.2842 1.0830 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6402 2.4698 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.09 0.15 3 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.04 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 10 1 0.15 -0.02 0.06 -0.27 -0.11 0.42 -0.27 0.06 -0.16 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 12 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 -0.32 -0.06 -0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 16 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.5059 1100.6692 1101.1547 Red. masses -- 1.5756 1.2069 1.3597 Frc consts -- 1.0999 0.8615 0.9714 IR Inten -- 0.1017 35.2340 0.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 2 1 -0.37 0.23 0.02 0.33 0.05 0.10 -0.25 -0.18 -0.15 3 1 0.21 -0.11 -0.36 0.26 0.04 0.12 -0.38 0.00 0.01 4 6 0.02 0.06 -0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 5 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 6 6 -0.01 0.06 0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 7 1 -0.01 0.21 -0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 8 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.37 0.22 -0.02 0.34 -0.05 0.11 0.24 -0.18 0.15 10 1 -0.21 -0.11 0.36 0.27 -0.04 0.12 0.38 0.00 -0.02 11 6 0.04 0.01 0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 -0.31 -0.04 -0.08 13 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 14 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 15 1 0.12 -0.04 0.06 0.31 -0.09 0.15 0.27 -0.10 0.13 16 1 0.19 -0.01 0.04 0.35 -0.11 0.11 0.30 -0.04 0.07 22 23 24 A A A Frequencies -- 1170.6712 1208.3346 1267.9949 Red. masses -- 1.4779 1.1964 1.1693 Frc consts -- 1.1934 1.0292 1.1077 IR Inten -- 0.0801 0.2405 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 3 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.27 0.56 -0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.12 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 16 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.7081 1370.9495 1393.0792 Red. masses -- 1.1963 1.2497 1.1026 Frc consts -- 1.2916 1.3839 1.2607 IR Inten -- 0.0215 0.4085 0.7248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 3 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 5 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.02 -0.40 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 13 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.11 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.16 0.11 16 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6369 1484.1469 1540.6506 Red. masses -- 1.1157 1.8377 3.7957 Frc consts -- 1.2804 2.3850 5.3082 IR Inten -- 0.2999 0.9716 3.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.03 0.01 2 1 -0.07 0.17 0.04 -0.02 0.42 0.07 -0.19 -0.02 -0.08 3 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 4 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 6 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 7 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 8 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 9 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 14 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 15 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 16 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6305 1720.4953 3144.5101 Red. masses -- 6.6514 8.8679 1.0979 Frc consts -- 11.1879 15.4659 6.3960 IR Inten -- 3.8904 0.0625 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 0.07 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 3 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 -0.01 0.01 0.05 0.04 -0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 8 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 -0.06 0.21 0.09 0.12 -0.17 0.01 0.05 -0.06 -0.16 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.05 -0.03 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 16 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.2421 3150.6954 3174.0173 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3912 6.3831 6.5798 IR Inten -- 3.0259 0.7885 7.7336 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 -0.15 -0.17 0.51 -0.14 -0.16 0.48 0.00 0.00 0.01 3 1 0.04 -0.29 0.02 0.04 -0.29 0.02 0.01 -0.05 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.13 0.12 -0.17 0.19 0.17 -0.25 0.03 0.03 -0.04 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.14 -0.13 -0.19 -0.18 0.16 0.23 0.03 -0.03 -0.04 8 6 0.01 -0.04 -0.05 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.16 0.19 0.54 0.13 -0.15 -0.44 0.00 0.00 0.02 10 1 0.04 0.31 0.02 -0.04 -0.26 -0.02 0.01 0.05 0.01 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.01 0.02 -0.03 -0.02 -0.07 0.12 -0.05 -0.21 0.32 13 1 0.03 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.02 0.02 -0.03 0.08 0.08 -0.11 -0.28 -0.30 0.40 16 1 0.00 -0.01 -0.02 0.02 -0.07 -0.12 -0.05 0.22 0.33 37 38 39 A A A Frequencies -- 3174.6439 3183.5046 3187.0985 Red. masses -- 1.0851 1.0857 1.0508 Frc consts -- 6.4431 6.4832 6.2888 IR Inten -- 12.3838 42.2323 18.1631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 2 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 -0.02 -0.03 0.07 3 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 4 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.05 -0.04 0.06 6 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.05 0.04 0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 9 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 10 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 12 1 0.00 -0.01 0.03 0.01 0.03 -0.05 -0.09 -0.28 0.50 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 15 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.28 16 1 0.00 -0.01 -0.02 0.01 -0.03 -0.05 -0.08 0.28 0.49 40 41 42 A A A Frequencies -- 3195.8896 3197.9417 3198.5073 Red. masses -- 1.0515 1.0549 1.0507 Frc consts -- 6.3279 6.3565 6.3331 IR Inten -- 1.4333 4.4824 41.3918 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 1 -0.07 -0.10 0.24 -0.09 -0.13 0.30 -0.06 -0.09 0.21 3 1 -0.05 0.44 -0.06 -0.07 0.62 -0.09 -0.04 0.36 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.03 0.01 9 1 0.07 -0.10 -0.24 -0.08 0.12 0.28 0.07 -0.10 -0.23 10 1 0.05 0.45 0.06 -0.06 -0.59 -0.08 0.04 0.41 0.06 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 1 -0.05 -0.17 0.30 0.01 0.03 -0.06 0.06 0.18 -0.33 13 1 0.15 -0.15 -0.22 -0.05 0.04 0.07 -0.17 0.17 0.26 14 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 15 1 -0.15 -0.15 0.23 -0.03 -0.03 0.05 0.18 0.18 -0.27 16 1 0.06 -0.17 -0.31 0.01 -0.02 -0.04 -0.06 0.19 0.34 ------------------- - 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 -- 412.34430 467.74982 735.34825 X 0.99964 0.00105 -0.02693 Y -0.00105 1.00000 0.00007 Z 0.02693 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18517 0.11779 Rotational constants (GHZ): 4.37678 3.85835 2.45427 1 imaginary frequencies ignored. Zero-point vibrational energy 371830.7 (Joules/Mol) 88.86967 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.01 354.71 392.00 560.93 607.32 (Kelvin) 727.98 905.95 986.45 1049.64 1175.15 1260.97 1318.28 1328.29 1350.31 1416.25 1428.02 1505.53 1566.12 1583.62 1584.31 1684.33 1738.52 1824.36 1947.68 1972.49 2004.33 2008.01 2135.35 2216.65 2431.00 2475.41 4524.24 4531.05 4533.14 4566.70 4567.60 4580.35 4585.52 4598.17 4601.12 4601.93 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.884 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 10.986 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.769 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207277D-51 -51.683448 -119.005537 Total V=0 0.287338D+14 13.458393 30.989095 Vib (Bot) 0.526047D-64 -64.278975 -148.007810 Vib (Bot) 1 0.137707D+01 0.138957 0.319961 Vib (Bot) 2 0.792937D+00 -0.100761 -0.232012 Vib (Bot) 3 0.708448D+00 -0.149692 -0.344678 Vib (Bot) 4 0.460539D+00 -0.336734 -0.775358 Vib (Bot) 5 0.415313D+00 -0.381624 -0.878722 Vib (Bot) 6 0.323101D+00 -0.490662 -1.129791 Vib (V=0) 0.729232D+01 0.862866 1.986822 Vib (V=0) 1 0.196504D+01 0.293371 0.675511 Vib (V=0) 2 0.143742D+01 0.157582 0.362847 Vib (V=0) 3 0.136712D+01 0.135807 0.312707 Vib (V=0) 4 0.117978D+01 0.071800 0.165325 Vib (V=0) 5 0.114999D+01 0.060694 0.139752 Vib (V=0) 6 0.109531D+01 0.039537 0.091037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134812D+06 5.129730 11.811639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017004 -0.000034077 -0.000013487 2 1 -0.000034515 0.000008111 -0.000009441 3 1 0.000015583 -0.000009541 0.000001058 4 6 0.000022457 0.000049967 -0.000046905 5 1 -0.000006671 0.000010263 0.000007922 6 6 -0.000017438 -0.000072047 0.000068387 7 1 0.000003250 -0.000003403 0.000003823 8 6 0.000029435 -0.000009515 -0.000028279 9 1 -0.000011688 0.000011699 0.000014021 10 1 0.000008757 0.000007891 0.000014995 11 6 0.000000890 0.000030181 -0.000061971 12 1 0.000001740 -0.000024680 -0.000008075 13 1 0.000030564 0.000005597 0.000043405 14 6 -0.000008796 0.000018122 0.000005419 15 1 -0.000009471 0.000002485 0.000004614 16 1 -0.000007094 0.000008947 0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072047 RMS 0.000025211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076289 RMS 0.000013884 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 --- -0.08240 0.00187 0.00955 0.01003 0.01239 Eigenvalues --- 0.01418 0.01606 0.01729 0.01985 0.02079 Eigenvalues --- 0.02234 0.02552 0.02914 0.03300 0.04185 Eigenvalues --- 0.04242 0.04418 0.05034 0.06334 0.06636 Eigenvalues --- 0.07122 0.08241 0.09048 0.09717 0.11239 Eigenvalues --- 0.11540 0.11608 0.15302 0.27439 0.29373 Eigenvalues --- 0.31229 0.34665 0.35300 0.35904 0.36128 Eigenvalues --- 0.36326 0.36524 0.37076 0.45885 0.59605 Eigenvalues --- 0.60224 0.71965 Eigenvectors required to have negative eigenvalues: R13 R4 D17 D20 A3 1 -0.55668 -0.45067 -0.22057 -0.20836 0.18229 D2 D39 D1 R5 A22 1 0.18035 0.17510 0.16340 -0.15808 0.15031 Angle between quadratic step and forces= 66.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029155 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 0.00001 0.00000 0.00005 0.00005 2.08015 R2 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61132 0.00004 0.00000 0.00002 0.00002 2.61134 R4 4.00493 -0.00002 0.00000 -0.00010 -0.00010 4.00483 R5 4.53855 0.00001 0.00000 0.00085 0.00085 4.53940 R6 4.47575 0.00001 0.00000 0.00053 0.00053 4.47628 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.64070 0.00008 0.00000 0.00015 0.00015 2.64085 R9 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R10 2.61147 -0.00004 0.00000 -0.00013 -0.00013 2.61134 R11 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R12 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R13 4.00440 -0.00002 0.00000 0.00043 0.00043 4.00483 R14 4.47562 0.00001 0.00000 0.00066 0.00066 4.47628 R15 2.07805 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R16 2.07924 -0.00005 0.00000 -0.00013 -0.00013 2.07911 R17 2.61336 0.00002 0.00000 -0.00003 -0.00003 2.61333 R18 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R19 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 2.00265 -0.00001 0.00000 0.00000 0.00000 2.00265 A2 2.11602 0.00001 0.00000 0.00013 0.00013 2.11615 A3 2.01487 0.00001 0.00000 0.00019 0.00019 2.01506 A4 2.09452 0.00000 0.00000 -0.00014 -0.00014 2.09438 A5 1.77431 0.00000 0.00000 -0.00039 -0.00039 1.77392 A6 1.47920 -0.00001 0.00000 -0.00039 -0.00039 1.47880 A7 1.73368 -0.00001 0.00000 0.00011 0.00011 1.73379 A8 1.56548 0.00000 0.00000 0.00016 0.00016 1.56563 A9 2.08815 0.00001 0.00000 0.00005 0.00005 2.08820 A10 2.11503 -0.00001 0.00000 0.00003 0.00003 2.11507 A11 2.06643 0.00000 0.00000 -0.00008 -0.00008 2.06635 A12 2.06644 0.00000 0.00000 -0.00009 -0.00009 2.06635 A13 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A14 2.08823 -0.00001 0.00000 -0.00003 -0.00003 2.08820 A15 2.11613 -0.00001 0.00000 0.00002 0.00002 2.11615 A16 2.09451 -0.00001 0.00000 -0.00013 -0.00013 2.09438 A17 1.73398 -0.00001 0.00000 -0.00019 -0.00019 1.73379 A18 2.00256 0.00001 0.00000 0.00009 0.00009 2.00265 A19 1.77381 0.00001 0.00000 0.00011 0.00011 1.77392 A20 1.57392 0.00001 0.00000 -0.00005 -0.00005 1.57387 A21 1.91911 -0.00001 0.00000 -0.00027 -0.00027 1.91884 A22 2.05666 0.00001 0.00000 0.00045 0.00045 2.05711 A23 1.28723 0.00000 0.00000 -0.00012 -0.00012 1.28711 A24 1.72183 0.00000 0.00000 -0.00022 -0.00022 1.72161 A25 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 A26 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A27 2.09440 0.00000 0.00000 -0.00016 -0.00016 2.09424 A28 1.91848 0.00003 0.00000 0.00036 0.00036 1.91884 A29 1.57424 -0.00001 0.00000 -0.00037 -0.00037 1.57387 A30 1.58618 -0.00002 0.00000 -0.00040 -0.00040 1.58578 A31 1.72109 0.00002 0.00000 0.00052 0.00052 1.72161 A32 1.28758 -0.00001 0.00000 -0.00047 -0.00047 1.28711 A33 2.05763 -0.00001 0.00000 -0.00052 -0.00052 2.05711 A34 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A35 2.09449 0.00000 0.00000 0.00006 0.00006 2.09455 A36 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 D1 -2.71705 0.00001 0.00000 0.00054 0.00054 -2.71651 D2 0.60369 0.00001 0.00000 0.00050 0.00050 0.60419 D3 0.01072 0.00001 0.00000 0.00050 0.00050 0.01123 D4 -2.95173 0.00001 0.00000 0.00047 0.00047 -2.95126 D5 1.91935 0.00000 0.00000 0.00005 0.00005 1.91940 D6 -1.04310 0.00000 0.00000 0.00002 0.00002 -1.04308 D7 1.47260 0.00000 0.00000 0.00015 0.00015 1.47275 D8 -1.48985 0.00000 0.00000 0.00012 0.00012 -1.48973 D9 -1.09075 -0.00001 0.00000 -0.00030 -0.00030 -1.09105 D10 3.05940 -0.00001 0.00000 -0.00004 -0.00004 3.05936 D11 3.03759 -0.00001 0.00000 -0.00006 -0.00006 3.03753 D12 0.90455 0.00000 0.00000 0.00020 0.00020 0.90475 D13 2.96508 -0.00001 0.00000 -0.00041 -0.00041 2.96467 D14 0.00032 -0.00001 0.00000 -0.00032 -0.00032 0.00000 D15 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D16 -2.96430 0.00000 0.00000 -0.00036 -0.00036 -2.96467 D17 -0.60401 -0.00001 0.00000 -0.00018 -0.00018 -0.60419 D18 2.95139 0.00000 0.00000 -0.00014 -0.00014 2.95126 D19 1.04319 -0.00001 0.00000 -0.00011 -0.00011 1.04308 D20 2.71659 -0.00001 0.00000 -0.00008 -0.00008 2.71651 D21 -0.01119 0.00000 0.00000 -0.00004 -0.00004 -0.01123 D22 -1.91939 0.00000 0.00000 -0.00001 -0.00001 -1.91940 D23 -0.90511 -0.00001 0.00000 0.00036 0.00036 -0.90475 D24 -3.03794 0.00000 0.00000 0.00041 0.00041 -3.03753 D25 1.23322 -0.00001 0.00000 0.00034 0.00034 1.23356 D26 -3.05988 0.00000 0.00000 0.00052 0.00052 -3.05936 D27 1.09047 0.00000 0.00000 0.00058 0.00058 1.09105 D28 -0.92156 0.00000 0.00000 0.00050 0.00050 -0.92105 D29 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00000 D30 0.45663 0.00000 0.00000 -0.00030 -0.00030 0.45633 D31 1.78617 0.00000 0.00000 -0.00055 -0.00055 1.78562 D32 -1.80067 0.00000 0.00000 -0.00010 -0.00010 -1.80077 D33 -0.45606 -0.00001 0.00000 -0.00027 -0.00027 -0.45633 D34 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D35 1.32977 -0.00001 0.00000 -0.00049 -0.00049 1.32929 D36 -2.25706 -0.00001 0.00000 -0.00004 -0.00004 -2.25710 D37 1.80060 0.00001 0.00000 0.00017 0.00017 1.80077 D38 2.25689 0.00001 0.00000 0.00021 0.00021 2.25710 D39 -2.69676 0.00001 0.00000 -0.00004 -0.00004 -2.69679 D40 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D41 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D42 -1.32931 0.00000 0.00000 0.00002 0.00002 -1.32929 D43 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D44 2.69657 0.00000 0.00000 0.00022 0.00022 2.69679 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-7.733912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4017 -DE/DX = 0.0 ! ! R6 R(2,11) 2.3685 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(8,14) 2.119 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3684 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1003 -DE/DX = -0.0001 ! ! R17 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7434 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2388 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.4436 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0071 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.6604 -DE/DX = 0.0 ! ! A6 A(3,1,12) 84.7518 -DE/DX = 0.0 ! ! A7 A(4,1,11) 99.3327 -DE/DX = 0.0 ! ! A8 A(4,1,12) 89.6952 -DE/DX = 0.0 ! ! A9 A(1,4,5) 119.6421 -DE/DX = 0.0 ! ! A10 A(1,4,6) 121.1825 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.3974 -DE/DX = 0.0 ! ! A12 A(4,6,7) 118.3982 -DE/DX = 0.0 ! ! A13 A(4,6,8) 121.1782 -DE/DX = 0.0 ! ! A14 A(7,6,8) 119.6468 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.2453 -DE/DX = 0.0 ! ! A16 A(6,8,10) 120.0063 -DE/DX = 0.0 ! ! A17 A(6,8,14) 99.3497 -DE/DX = 0.0 ! ! A18 A(9,8,10) 114.7382 -DE/DX = 0.0 ! ! A19 A(10,8,14) 101.6316 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.179 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.9571 -DE/DX = 0.0 ! ! A22 A(2,11,12) 117.8381 -DE/DX = 0.0 ! ! A23 A(2,11,13) 73.753 -DE/DX = 0.0 ! ! A24 A(2,11,14) 98.6534 -DE/DX = 0.0 ! ! A25 A(12,11,13) 115.2777 -DE/DX = 0.0 ! ! A26 A(12,11,14) 120.0051 -DE/DX = 0.0 ! ! A27 A(13,11,14) 120.0003 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.921 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.1973 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.8815 -DE/DX = 0.0 ! ! A31 A(9,14,11) 98.6109 -DE/DX = 0.0 ! ! A32 A(9,14,15) 73.7729 -DE/DX = 0.0 ! ! A33 A(9,14,16) 117.8934 -DE/DX = 0.0 ! ! A34 A(11,14,15) 119.99 -DE/DX = 0.0 ! ! A35 A(11,14,16) 120.0054 -DE/DX = 0.0 ! ! A36 A(15,14,16) 115.2739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6754 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.5887 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6145 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.1214 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9704 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.7655 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 84.3739 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -85.362 -DE/DX = 0.0 ! ! D9 D(3,1,11,13) -62.4952 -DE/DX = 0.0 ! ! D10 D(3,1,11,14) 175.2905 -DE/DX = 0.0 ! ! D11 D(4,1,11,13) 174.0409 -DE/DX = 0.0 ! ! D12 D(4,1,11,14) 51.8266 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.8863 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0182 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0262 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.8419 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -34.6074 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 169.1025 -DE/DX = 0.0 ! ! D19 D(4,6,8,14) 59.7705 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 155.6492 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.641 -DE/DX = 0.0 ! ! D22 D(7,6,8,14) -109.973 -DE/DX = 0.0 ! ! D23 D(6,8,14,11) -51.8588 -DE/DX = 0.0 ! ! D24 D(6,8,14,15) -174.0612 -DE/DX = 0.0 ! ! D25 D(6,8,14,16) 70.6582 -DE/DX = 0.0 ! ! D26 D(10,8,14,11) -175.3183 -DE/DX = 0.0 ! ! D27 D(10,8,14,15) 62.4793 -DE/DX = 0.0 ! ! D28 D(10,8,14,16) -52.8013 -DE/DX = 0.0 ! ! D29 D(1,11,14,8) 0.0192 -DE/DX = 0.0 ! ! D30 D(1,11,14,9) 26.1631 -DE/DX = 0.0 ! ! D31 D(1,11,14,15) 102.3398 -DE/DX = 0.0 ! ! D32 D(1,11,14,16) -103.1707 -DE/DX = 0.0 ! ! D33 D(2,11,14,8) -26.1302 -DE/DX = 0.0 ! ! D34 D(2,11,14,9) 0.0136 -DE/DX = 0.0 ! ! D35 D(2,11,14,15) 76.1904 -DE/DX = 0.0 ! ! D36 D(2,11,14,16) -129.3201 -DE/DX = 0.0 ! ! D37 D(12,11,14,8) 103.1666 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) 129.3104 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.5128 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0234 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.3078 -DE/DX = 0.0 ! ! D42 D(13,11,14,9) -76.1639 -DE/DX = 0.0 ! ! D43 D(13,11,14,15) 0.0128 -DE/DX = 0.0 ! ! D44 D(13,11,14,16) 154.5023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RAM1|ZDO|C6H10|HJW13|16-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.6289394156,0.9574860967,-1.0744191099|H,-1.57 48932374,0.4173517303,-0.916122561|H,-0.5064450595,1.385888135,-2.0789 103698|C,0.0893969371,1.4713364812,-0.0116584152|H,0.7758449702,2.3173 833977,-0.1761371121|C,0.1286122287,0.8135734483,1.2206259372|H,0.8441 530595,1.166564947,1.9805133587|C,-0.5493359054,-0.3740901716,1.419540 3096|H,-1.5159396423,-0.5686623564,0.9301357253|H,-0.3657794941,-0.966 3514424,2.3267588003|C,0.3527331837,-0.9092319296,-1.2822510247|H,1.25 34468544,-0.4105943179,-1.6686643164|H,-0.379682273,-1.2133850782,-2.0 449326554|C,0.3919870374,-1.5602507585,-0.0627710876|H,-0.3090911244,- 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 14:55:41 2015.