Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3 \Reactant 1.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 -2.58593 -1.06065 0.31149 C -1.55407 -1.38392 -0.50287 C -0.55323 -0.39471 -0.90258 C -0.7112 0.96318 -0.39328 C -1.82334 1.23791 0.50566 C -2.72639 0.28285 0.83323 H -3.3355 -1.79672 0.60139 H -1.43458 -2.3931 -0.8944 H -1.90653 2.25247 0.89607 H -3.56764 0.4888 1.49045 C 0.55 -0.77586 -1.616 H 1.19002 -0.08538 -2.14349 H 0.71747 -1.80275 -1.90336 C 0.25032 1.91934 -0.62721 H 0.92326 1.89067 -1.47951 H 0.24821 2.87102 -0.10682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3537 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4481 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4588 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.368 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4562 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.376 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0792 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8141 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5351 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6503 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6283 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4142 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9568 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3835 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.3876 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.9202 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2833 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7814 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4993 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6966 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0583 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2407 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.155 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9432 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9011 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.7054 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.9397 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.74 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.2234 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 121.7854 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.6272 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.797 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5068 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.464 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2322 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2458 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.454 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9948 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2949 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2549 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 173.486 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4542 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -6.8049 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.7813 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.2408 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -171.8572 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 0.6023 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) 164.4201 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) -0.0309 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) -22.1289 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) 173.4201 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3963 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.3554 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.8779 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 5.8739 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) 26.001 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -168.1887 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -161.7066 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) 4.1037 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 1.3852 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -178.9271 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.3978 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.2898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585930 -1.060654 0.311490 2 6 0 -1.554074 -1.383924 -0.502871 3 6 0 -0.553229 -0.394711 -0.902582 4 6 0 -0.711198 0.963182 -0.393276 5 6 0 -1.823335 1.237908 0.505661 6 6 0 -2.726385 0.282847 0.833234 7 1 0 -3.335501 -1.796718 0.601385 8 1 0 -1.434577 -2.393102 -0.894396 9 1 0 -1.906527 2.252473 0.896065 10 1 0 -3.567641 0.488800 1.490447 11 6 0 0.550004 -0.775859 -1.615998 12 1 0 1.190017 -0.085379 -2.143487 13 1 0 0.717471 -1.802747 -1.903363 14 6 0 0.250320 1.919341 -0.627213 15 1 0 0.923262 1.890668 -1.479506 16 1 0 0.248207 2.871022 -0.106815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353667 0.000000 3 C 2.459537 1.462875 0.000000 4 C 2.847319 2.496269 1.458842 0.000000 5 C 2.429535 2.821992 2.502351 1.456163 0.000000 6 C 1.448081 2.436722 2.862647 2.455231 1.354601 7 H 1.089810 2.136179 3.459563 3.936161 3.391867 8 H 2.134290 1.089042 2.184126 3.469732 3.910950 9 H 3.432219 3.912113 3.474785 2.180248 1.090265 10 H 2.180482 3.396302 3.948906 3.454377 2.138591 11 C 3.691937 2.456815 1.367976 2.471830 3.766886 12 H 4.608237 3.450779 2.162045 2.788788 4.224851 13 H 4.045829 2.701242 2.144483 3.460032 4.637313 14 C 4.219698 3.766014 2.465027 1.376039 2.459227 15 H 4.922641 4.220659 2.781335 2.170619 3.451200 16 H 4.864708 4.637849 3.455511 2.154616 2.708039 6 7 8 9 10 6 C 0.000000 7 H 2.179304 0.000000 8 H 3.437176 2.491294 0.000000 9 H 2.134371 4.304039 5.000985 0.000000 10 H 1.087225 2.463313 4.306135 2.494621 0.000000 11 C 4.225437 4.588691 2.659839 4.638513 5.310778 12 H 4.933018 5.562672 3.711375 4.928794 6.014189 13 H 4.868142 4.764492 2.449050 5.582739 5.927168 14 C 3.697538 5.308169 4.637610 2.661455 4.594318 15 H 4.610182 6.005330 4.924677 3.712404 5.563638 16 H 4.053460 5.927251 5.582387 2.455860 4.773565 11 12 13 14 15 11 C 0.000000 12 H 1.079177 0.000000 13 H 1.079409 1.797307 0.000000 14 C 2.886453 2.683472 3.962414 0.000000 15 H 2.695982 2.101616 3.723348 1.086313 0.000000 16 H 3.958340 3.711515 5.029106 1.084673 1.816886 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848976 -0.729171 -0.001055 2 6 0 0.681370 -1.413811 0.018344 3 6 0 -0.610125 -0.727283 0.045215 4 6 0 -0.594502 0.731434 0.056154 5 6 0 0.693668 1.408094 -0.000062 6 6 0 1.859719 0.718820 -0.013131 7 1 0 2.810422 -1.242183 -0.012374 8 1 0 0.661775 -2.502676 0.019561 9 1 0 0.680916 2.498127 -0.018616 10 1 0 2.823722 1.220964 -0.037780 11 6 0 -1.773763 -1.437323 -0.069452 12 1 0 -2.745195 -1.039521 0.180946 13 1 0 -1.778925 -2.510800 -0.182336 14 6 0 -1.764936 1.448938 -0.037413 15 1 0 -2.728557 1.059746 0.278880 16 1 0 -1.766601 2.518151 -0.219889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2801420 2.3359018 1.3668076 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7890357460 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.970650556960E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.40D-02 Max=6.93D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.44D-05 Max=5.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.34D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.45D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.09D-07 Max=4.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=5.65D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.58D-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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08993 -1.00586 -0.98173 -0.89220 -0.83496 Alpha occ. eigenvalues -- -0.76644 -0.71667 -0.62540 -0.59992 -0.58444 Alpha occ. eigenvalues -- -0.52428 -0.52149 -0.50088 -0.49468 -0.48036 Alpha occ. eigenvalues -- -0.44761 -0.42741 -0.39213 -0.38813 -0.30901 Alpha virt. eigenvalues -- -0.03069 0.03831 0.03901 0.09706 0.14711 Alpha virt. eigenvalues -- 0.14934 0.16408 0.17300 0.18939 0.19694 Alpha virt. eigenvalues -- 0.19867 0.21262 0.21653 0.22071 0.22227 Alpha virt. eigenvalues -- 0.22485 0.22702 0.22956 0.23049 0.24126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138603 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.168944 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948937 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168527 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137074 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.853889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849099 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853638 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.356022 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842630 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.848248 0.000000 0.000000 0.000000 14 C 0.000000 4.351444 0.000000 0.000000 15 H 0.000000 0.000000 0.842091 0.000000 16 H 0.000000 0.000000 0.000000 0.848390 Mulliken charges: 1 1 C -0.138603 2 C -0.168944 3 C 0.056378 4 C 0.051063 5 C -0.168527 6 C -0.137074 7 H 0.146111 8 H 0.150901 9 H 0.151159 10 H 0.146362 11 C -0.356022 12 H 0.157370 13 H 0.151752 14 C -0.351444 15 H 0.157909 16 H 0.151610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007508 2 C -0.018043 3 C 0.056378 4 C 0.051063 5 C -0.017369 6 C 0.009288 11 C -0.046900 14 C -0.041925 APT charges: 1 1 C -0.138603 2 C -0.168944 3 C 0.056378 4 C 0.051063 5 C -0.168527 6 C -0.137074 7 H 0.146111 8 H 0.150901 9 H 0.151159 10 H 0.146362 11 C -0.356022 12 H 0.157370 13 H 0.151752 14 C -0.351444 15 H 0.157909 16 H 0.151610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007508 2 C -0.018043 3 C 0.056378 4 C 0.051063 5 C -0.017369 6 C 0.009288 11 C -0.046900 14 C -0.041925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2989 Y= 0.0229 Z= 0.3019 Tot= 0.4255 N-N= 1.867890357460D+02 E-N=-3.234276959913D+02 KE=-2.478919916177D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.780 -0.384 68.044 1.978 -0.049 9.386 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 0.003214972 -0.007956085 -0.004717899 2 6 -0.006625427 -0.002913409 0.005541860 3 6 0.027698058 -0.017403083 -0.015683443 4 6 0.035701681 0.032554473 -0.001261656 5 6 -0.009794211 -0.001668166 0.008180941 6 6 0.004162998 0.008936652 0.000254864 7 1 0.000092866 0.000306662 -0.000210048 8 1 -0.000130582 -0.000175217 -0.000252313 9 1 -0.000068745 -0.000002788 -0.000234400 10 1 -0.000497696 0.000118373 0.000163670 11 6 -0.031612200 0.003504015 -0.005491399 12 1 0.005094701 0.000156760 0.009050968 13 1 0.001778721 -0.000082019 0.002205720 14 6 -0.033870027 -0.007357987 -0.006064039 15 1 0.003916723 -0.004885654 0.010223558 16 1 0.000938170 -0.003132528 -0.001706383 ------------------------------------------------------------------- Cartesian Forces: Max 0.035701681 RMS 0.011768281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031375937 RMS 0.006100539 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00017 0.00773 0.00983 0.01630 0.01726 Eigenvalues --- 0.02002 0.02144 0.02329 0.02394 0.02907 Eigenvalues --- 0.03062 0.04220 0.04246 0.08816 0.08964 Eigenvalues --- 0.10410 0.10564 0.10664 0.10945 0.11172 Eigenvalues --- 0.11210 0.14806 0.15014 0.15334 0.16400 Eigenvalues --- 0.20353 0.26260 0.26341 0.26466 0.26760 Eigenvalues --- 0.27316 0.27604 0.27923 0.28066 0.39437 Eigenvalues --- 0.40408 0.41541 0.45537 0.63985 0.65316 Eigenvalues --- 0.68004 0.71735 RFO step: Lambda=-1.41881407D-02 EMin= 1.65503431D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05089449 RMS(Int)= 0.00893369 Iteration 2 RMS(Cart)= 0.00856442 RMS(Int)= 0.00145262 Iteration 3 RMS(Cart)= 0.00019318 RMS(Int)= 0.00144052 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00144052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55806 -0.00438 0.00000 -0.01301 -0.01313 2.54493 R2 2.73648 0.00703 0.00000 0.01830 0.01811 2.75459 R3 2.05944 -0.00033 0.00000 -0.00191 -0.00191 2.05754 R4 2.76443 0.00578 0.00000 0.01930 0.01936 2.78379 R5 2.05799 0.00024 0.00000 0.00170 0.00170 2.05969 R6 2.75681 0.01912 0.00000 0.05050 0.05069 2.80750 R7 2.58510 -0.02395 0.00000 -0.04842 -0.04842 2.53668 R8 2.75175 0.00866 0.00000 0.03086 0.03097 2.78272 R9 2.60034 -0.03138 0.00000 -0.06561 -0.06561 2.53473 R10 2.55983 -0.00452 0.00000 -0.01470 -0.01477 2.54506 R11 2.06030 -0.00008 0.00000 -0.00032 -0.00032 2.05998 R12 2.05456 0.00051 0.00000 0.00258 0.00258 2.05713 R13 2.03935 -0.00130 0.00000 0.00123 0.00123 2.04058 R14 2.03979 -0.00023 0.00000 -0.00057 -0.00057 2.03921 R15 2.05283 -0.00547 0.00000 -0.01155 -0.01155 2.04128 R16 2.04973 -0.00357 0.00000 -0.01008 -0.01008 2.03966 A1 2.10860 0.00135 0.00000 -0.00193 -0.00211 2.10650 A2 2.12119 -0.00062 0.00000 0.00711 0.00718 2.12837 A3 2.05339 -0.00073 0.00000 -0.00515 -0.00507 2.04831 A4 2.12281 0.00111 0.00000 0.00867 0.00875 2.13157 A5 2.11908 -0.00059 0.00000 0.00104 0.00100 2.12007 A6 2.04128 -0.00052 0.00000 -0.00971 -0.00975 2.03153 A7 2.04873 -0.00177 0.00000 -0.00372 -0.00371 2.04501 A8 2.10116 -0.00334 0.00000 -0.00509 -0.00570 2.09546 A9 2.12791 0.00524 0.00000 0.01391 0.01331 2.14121 A10 2.06443 -0.00407 0.00000 -0.01884 -0.01909 2.04535 A11 2.10803 0.00807 0.00000 0.03294 0.03206 2.14010 A12 2.10311 -0.00377 0.00000 -0.00613 -0.00710 2.09601 A13 2.12401 0.00062 0.00000 0.00800 0.00819 2.13220 A14 2.04305 -0.00037 0.00000 -0.01138 -0.01148 2.03157 A15 2.11605 -0.00025 0.00000 0.00341 0.00332 2.11937 A16 2.09710 0.00279 0.00000 0.00852 0.00840 2.10550 A17 2.05850 -0.00142 0.00000 -0.00985 -0.00981 2.04869 A18 2.12757 -0.00137 0.00000 0.00138 0.00142 2.12899 A19 2.15907 0.00054 0.00000 0.00103 -0.00425 2.15481 A20 2.12825 0.00141 0.00000 0.02707 0.02179 2.15004 A21 1.96769 0.00038 0.00000 0.01411 0.00881 1.97650 A22 2.15065 0.00109 0.00000 0.00811 0.00365 2.15430 A23 2.12556 0.00119 0.00000 0.02948 0.02502 2.15057 A24 1.98317 -0.00038 0.00000 -0.00203 -0.00650 1.97667 D1 -0.01391 0.00047 0.00000 0.01458 0.01447 0.00056 D2 3.13299 0.00070 0.00000 0.01443 0.01439 -3.13581 D3 3.13224 -0.00004 0.00000 0.00614 0.00605 3.13829 D4 -0.00405 0.00019 0.00000 0.00599 0.00598 0.00192 D5 0.00429 0.00004 0.00000 0.00051 0.00046 0.00475 D6 -3.13206 -0.00052 0.00000 -0.00843 -0.00833 -3.14039 D7 3.14150 0.00053 0.00000 0.00866 0.00853 -3.13316 D8 0.00515 -0.00003 0.00000 -0.00028 -0.00026 0.00489 D9 -0.00445 -0.00033 0.00000 -0.01108 -0.01089 -0.01534 D10 3.02790 0.00128 0.00000 0.04127 0.04117 3.06907 D11 3.13207 -0.00056 0.00000 -0.01090 -0.01078 3.12128 D12 -0.11877 0.00106 0.00000 0.04144 0.04127 -0.07749 D13 0.03109 -0.00036 0.00000 -0.00696 -0.00684 0.02425 D14 3.04108 0.00138 0.00000 0.06107 0.06157 3.10265 D15 -2.99947 -0.00142 0.00000 -0.05887 -0.05907 -3.05854 D16 0.01051 0.00032 0.00000 0.00915 0.00935 0.01986 D17 2.86967 0.00810 0.00000 0.18196 0.18196 3.05163 D18 -0.00054 -0.00297 0.00000 -0.01970 -0.01998 -0.02052 D19 -0.38622 0.00931 0.00000 0.23553 0.23581 -0.15041 D20 3.02675 -0.00176 0.00000 0.03388 0.03388 3.06063 D21 -0.04182 0.00084 0.00000 0.02185 0.02149 -0.02034 D22 3.11289 0.00102 0.00000 0.01898 0.01856 3.13145 D23 -3.05219 -0.00182 0.00000 -0.04904 -0.04822 -3.10041 D24 0.10252 -0.00164 0.00000 -0.05191 -0.05114 0.05138 D25 0.45380 -0.01007 0.00000 -0.27374 -0.27429 0.17951 D26 -2.93545 -0.00039 0.00000 -0.09192 -0.09225 -3.02769 D27 -2.82231 -0.00829 0.00000 -0.20507 -0.20474 -3.02706 D28 0.07162 0.00139 0.00000 -0.02325 -0.02270 0.04893 D29 0.02418 -0.00059 0.00000 -0.01858 -0.01845 0.00573 D30 -3.12287 -0.00001 0.00000 -0.00931 -0.00929 -3.13216 D31 -3.13108 -0.00078 0.00000 -0.01571 -0.01549 3.13662 D32 0.00506 -0.00020 0.00000 -0.00643 -0.00632 -0.00127 Item Value Threshold Converged? Maximum Force 0.031376 0.000450 NO RMS Force 0.006101 0.000300 NO Maximum Displacement 0.196663 0.001800 NO RMS Displacement 0.057357 0.001200 NO Predicted change in Energy=-8.863989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573972 -1.068180 0.315983 2 6 0 -1.554585 -1.388775 -0.503599 3 6 0 -0.534443 -0.405488 -0.906759 4 6 0 -0.682420 0.977983 -0.385877 5 6 0 -1.818210 1.240302 0.513892 6 6 0 -2.708427 0.284510 0.842238 7 1 0 -3.328066 -1.796599 0.609645 8 1 0 -1.444834 -2.394701 -0.908612 9 1 0 -1.908902 2.257107 0.896234 10 1 0 -3.551915 0.483940 1.500858 11 6 0 0.509842 -0.789440 -1.657734 12 1 0 1.244702 -0.102946 -2.051106 13 1 0 0.663146 -1.807927 -1.979682 14 6 0 0.206198 1.948025 -0.647645 15 1 0 0.998247 1.848991 -1.375436 16 1 0 0.164523 2.926344 -0.193625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346717 0.000000 3 C 2.468590 1.473119 0.000000 4 C 2.873563 2.525089 1.485667 0.000000 5 C 2.437095 2.831401 2.524862 1.472554 0.000000 6 C 1.457666 2.437726 2.874246 2.468578 1.346788 7 H 1.088802 2.133276 3.469726 3.960911 3.392875 8 H 2.129377 1.089939 2.187643 3.497074 3.921246 9 H 3.440428 3.921419 3.497047 2.187288 1.090094 10 H 2.183890 3.393263 3.961419 3.469561 2.133523 11 C 3.671943 2.439896 1.342355 2.482518 3.775664 12 H 4.595330 3.447338 2.136918 2.766802 4.214850 13 H 4.036860 2.696821 2.133593 3.480238 4.654754 14 C 4.213718 3.775624 2.480869 1.341322 2.438907 15 H 4.912386 4.214283 2.766129 2.136007 3.445649 16 H 4.869833 4.655283 3.478248 2.133162 2.697136 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.440976 2.491865 0.000000 9 H 2.129154 4.304497 5.011202 0.000000 10 H 1.088588 2.458705 4.304871 2.491823 0.000000 11 C 4.214319 4.570001 2.637955 4.653443 5.300573 12 H 4.914142 5.555021 3.713628 4.919541 5.997368 13 H 4.869192 4.757574 2.436201 5.604537 5.927357 14 C 3.671794 5.300378 4.653308 2.636806 4.569794 15 H 4.594031 5.995653 4.918891 3.711949 5.553414 16 H 4.038086 5.928710 5.604886 2.436137 4.759046 11 12 13 14 15 11 C 0.000000 12 H 1.079831 0.000000 13 H 1.079105 1.802850 0.000000 14 C 2.933632 2.693451 4.011272 0.000000 15 H 2.698064 2.080223 3.721620 1.080199 0.000000 16 H 4.008729 3.713976 5.084480 1.079341 1.803459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847597 -0.728690 -0.000870 2 6 0 0.689506 -1.415772 0.018882 3 6 0 -0.620806 -0.742637 0.026128 4 6 0 -0.620280 0.743022 0.030925 5 6 0 0.689275 1.415538 -0.003731 6 6 0 1.847824 0.728905 -0.015348 7 1 0 2.814500 -1.229272 -0.003127 8 1 0 0.674594 -2.505486 0.035246 9 1 0 0.674401 2.505514 -0.009689 10 1 0 2.814459 1.229260 -0.032272 11 6 0 -1.749185 -1.466884 -0.038245 12 1 0 -2.737049 -1.038638 0.044000 13 1 0 -1.756660 -2.543211 -0.115260 14 6 0 -1.749096 1.466575 -0.006359 15 1 0 -2.733682 1.040238 0.118773 16 1 0 -1.759571 2.541260 -0.105957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2248963 2.3587392 1.3629659 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7582385987 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000027 0.000165 -0.001878 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.883829327294E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0036 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 -0.000315016 -0.000396274 -0.000118761 2 6 -0.000250889 -0.000186884 0.000220726 3 6 -0.000328478 -0.001126222 0.002339169 4 6 0.000137430 -0.002287764 0.003552226 5 6 -0.000642200 0.000084073 0.000644096 6 6 -0.000071036 0.000209788 0.000059771 7 1 -0.000009535 0.000057528 0.000072341 8 1 0.000104070 -0.000036081 0.000017855 9 1 0.000117811 0.000011175 0.000028009 10 1 -0.000031259 -0.000074351 0.000070989 11 6 -0.002202056 0.000580421 -0.005870151 12 1 0.002215348 -0.000737839 0.002441910 13 1 0.000381214 -0.000144019 -0.000373276 14 6 -0.001459628 0.004179571 -0.005052300 15 1 0.002468598 -0.000738877 0.002758546 16 1 -0.000114372 0.000605755 -0.000791150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870151 RMS 0.001694452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121089 RMS 0.001020133 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.68D-03 DEPred=-8.86D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 5.0454D-01 1.4989D+00 Trust test= 9.79D-01 RLast= 5.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00772 0.00983 0.01652 0.01727 Eigenvalues --- 0.02002 0.02139 0.02328 0.02385 0.02906 Eigenvalues --- 0.03062 0.04198 0.04252 0.08766 0.08906 Eigenvalues --- 0.10418 0.10561 0.10664 0.10944 0.11172 Eigenvalues --- 0.11207 0.14803 0.15015 0.15297 0.16383 Eigenvalues --- 0.20321 0.26259 0.26339 0.26466 0.26760 Eigenvalues --- 0.27316 0.27601 0.27924 0.28066 0.39655 Eigenvalues --- 0.40465 0.41534 0.45458 0.63982 0.65808 Eigenvalues --- 0.68981 0.72995 RFO step: Lambda=-1.22001958D-03 EMin= 1.65498939D-04 Quartic linear search produced a step of 0.25047. Iteration 1 RMS(Cart)= 0.04172851 RMS(Int)= 0.00226268 Iteration 2 RMS(Cart)= 0.00265533 RMS(Int)= 0.00053298 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00053290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54493 0.00025 -0.00329 0.00323 -0.00015 2.54478 R2 2.75459 0.00034 0.00454 -0.00332 0.00107 2.75566 R3 2.05754 -0.00001 -0.00048 0.00026 -0.00022 2.05732 R4 2.78379 0.00054 0.00485 -0.00431 0.00060 2.78439 R5 2.05969 0.00004 0.00042 -0.00029 0.00013 2.05982 R6 2.80750 0.00192 0.01270 -0.00861 0.00424 2.81174 R7 2.53668 0.00252 -0.01213 0.01450 0.00237 2.53906 R8 2.78272 0.00093 0.00776 -0.00618 0.00167 2.78439 R9 2.53473 0.00412 -0.01643 0.02129 0.00486 2.53959 R10 2.54506 0.00024 -0.00370 0.00350 -0.00027 2.54479 R11 2.05998 0.00001 -0.00008 -0.00007 -0.00015 2.05982 R12 2.05713 0.00005 0.00065 -0.00045 0.00020 2.05733 R13 2.04058 0.00015 0.00031 0.00060 0.00091 2.04149 R14 2.03921 0.00030 -0.00014 -0.00024 -0.00038 2.03883 R15 2.04128 0.00002 -0.00289 0.00328 0.00039 2.04167 R16 2.03966 0.00022 -0.00252 0.00149 -0.00103 2.03863 A1 2.10650 0.00005 -0.00053 0.00059 -0.00002 2.10648 A2 2.12837 0.00006 0.00180 -0.00085 0.00099 2.12936 A3 2.04831 -0.00011 -0.00127 0.00027 -0.00096 2.04735 A4 2.13157 0.00022 0.00219 -0.00208 0.00024 2.13180 A5 2.12007 -0.00004 0.00025 0.00037 0.00055 2.12062 A6 2.03153 -0.00018 -0.00244 0.00174 -0.00078 2.03076 A7 2.04501 -0.00020 -0.00093 0.00080 -0.00018 2.04483 A8 2.09546 -0.00016 -0.00143 0.00271 0.00063 2.09609 A9 2.14121 0.00040 0.00333 -0.00168 0.00101 2.14222 A10 2.04535 -0.00040 -0.00478 0.00432 -0.00066 2.04469 A11 2.14010 0.00066 0.00803 -0.00536 0.00183 2.14193 A12 2.09601 -0.00020 -0.00178 0.00315 0.00053 2.09655 A13 2.13220 0.00013 0.00205 -0.00257 -0.00034 2.13185 A14 2.03157 -0.00015 -0.00288 0.00210 -0.00088 2.03069 A15 2.11937 0.00002 0.00083 0.00054 0.00127 2.12064 A16 2.10550 0.00019 0.00210 -0.00101 0.00104 2.10654 A17 2.04869 -0.00017 -0.00246 0.00107 -0.00136 2.04733 A18 2.12899 -0.00002 0.00036 -0.00005 0.00033 2.12932 A19 2.15481 0.00053 -0.00107 0.00194 -0.00099 2.15383 A20 2.15004 0.00027 0.00546 0.00083 0.00443 2.15447 A21 1.97650 -0.00066 0.00221 -0.00196 -0.00161 1.97489 A22 2.15430 0.00062 0.00091 -0.00022 -0.00088 2.15343 A23 2.15057 0.00024 0.00627 0.00020 0.00490 2.15547 A24 1.97667 -0.00073 -0.00163 0.00080 -0.00239 1.97428 D1 0.00056 0.00023 0.00362 -0.00072 0.00286 0.00342 D2 -3.13581 0.00022 0.00360 -0.00670 -0.00312 -3.13893 D3 3.13829 0.00010 0.00152 0.00380 0.00530 -3.13959 D4 0.00192 0.00009 0.00150 -0.00217 -0.00068 0.00124 D5 0.00475 0.00001 0.00011 0.00097 0.00107 0.00582 D6 -3.14039 -0.00013 -0.00209 0.00509 0.00304 -3.13735 D7 -3.13316 0.00013 0.00214 -0.00335 -0.00125 -3.13441 D8 0.00489 -0.00001 -0.00006 0.00077 0.00071 0.00560 D9 -0.01534 -0.00018 -0.00273 0.00141 -0.00126 -0.01660 D10 3.06907 0.00063 0.01031 0.03615 0.04643 3.11551 D11 3.12128 -0.00017 -0.00270 0.00710 0.00443 3.12572 D12 -0.07749 0.00064 0.01034 0.04184 0.05213 -0.02537 D13 0.02425 -0.00009 -0.00171 -0.00216 -0.00384 0.02040 D14 3.10265 0.00094 0.01542 0.03646 0.05202 -3.12852 D15 -3.05854 -0.00090 -0.01479 -0.03805 -0.05289 -3.11143 D16 0.01986 0.00014 0.00234 0.00058 0.00298 0.02283 D17 3.05163 0.00243 0.04558 0.04231 0.08784 3.13947 D18 -0.02052 -0.00036 -0.00500 0.02719 0.02214 0.00162 D19 -0.15041 0.00326 0.05906 0.07913 0.13825 -0.01216 D20 3.06063 0.00047 0.00848 0.06401 0.07254 3.13317 D21 -0.02034 0.00032 0.00538 0.00259 0.00787 -0.01247 D22 3.13145 0.00027 0.00465 -0.00476 -0.00023 3.13122 D23 -3.10041 -0.00072 -0.01208 -0.03468 -0.04652 3.13626 D24 0.05138 -0.00077 -0.01281 -0.04204 -0.05462 -0.00324 D25 0.17951 -0.00371 -0.06870 -0.09597 -0.16481 0.01470 D26 -3.02769 -0.00124 -0.02311 -0.08036 -0.10360 -3.13129 D27 -3.02706 -0.00265 -0.05128 -0.05623 -0.10738 -3.13444 D28 0.04893 -0.00018 -0.00568 -0.04062 -0.04617 0.00276 D29 0.00573 -0.00028 -0.00462 -0.00200 -0.00657 -0.00085 D30 -3.13216 -0.00014 -0.00233 -0.00631 -0.00863 -3.14078 D31 3.13662 -0.00023 -0.00388 0.00573 0.00193 3.13854 D32 -0.00127 -0.00009 -0.00158 0.00142 -0.00013 -0.00140 Item Value Threshold Converged? Maximum Force 0.004121 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.165510 0.001800 NO RMS Displacement 0.041636 0.001200 NO Predicted change in Energy=-1.099759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575022 -1.069297 0.317212 2 6 0 -1.551183 -1.392115 -0.495791 3 6 0 -0.522531 -0.412701 -0.887749 4 6 0 -0.668322 0.972079 -0.363337 5 6 0 -1.814128 1.237872 0.524072 6 6 0 -2.708432 0.283544 0.844905 7 1 0 -3.332830 -1.795304 0.606833 8 1 0 -1.440037 -2.398417 -0.899679 9 1 0 -1.902714 2.253923 0.908672 10 1 0 -3.554642 0.482746 1.500268 11 6 0 0.498191 -0.787052 -1.677228 12 1 0 1.279618 -0.113784 -1.998405 13 1 0 0.619052 -1.789436 -2.057563 14 6 0 0.196378 1.956656 -0.661590 15 1 0 1.049563 1.822148 -1.310635 16 1 0 0.107923 2.962284 -0.281210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346637 0.000000 3 C 2.468962 1.473435 0.000000 4 C 2.875043 2.527133 1.487911 0.000000 5 C 2.438192 2.833036 2.527025 1.473435 0.000000 6 C 1.458231 2.438139 2.874894 2.469004 1.346646 7 H 1.088686 2.133683 3.470324 3.962226 3.393149 8 H 2.129688 1.090010 2.187471 3.499064 3.922959 9 H 3.441747 3.922970 3.498989 2.187431 1.090012 10 H 2.183602 3.393112 3.962090 3.470348 2.133674 11 C 3.674520 2.441686 1.343610 2.486284 3.780590 12 H 4.597101 3.450422 2.137907 2.765324 4.214395 13 H 4.044782 2.703131 2.137071 3.486215 4.663667 14 C 4.218425 3.780970 2.486329 1.343895 2.442249 15 H 4.914057 4.214183 2.764934 2.138018 3.450834 16 H 4.879544 4.664705 3.486529 2.137806 2.704876 6 7 8 9 10 6 C 0.000000 7 H 2.183611 0.000000 8 H 3.441702 2.493188 0.000000 9 H 2.129705 4.304948 5.012831 0.000000 10 H 1.088694 2.457018 4.304927 2.493175 0.000000 11 C 4.217791 4.572770 2.637766 4.658193 5.304180 12 H 4.913942 5.557827 3.717966 4.917761 5.997219 13 H 4.877880 4.766173 2.439549 5.613075 5.936387 14 C 3.675154 5.304848 4.658455 2.638234 4.573423 15 H 4.597411 5.997333 4.917333 3.718561 5.558226 16 H 4.046683 5.938185 5.613893 2.441364 4.768245 11 12 13 14 15 11 C 0.000000 12 H 1.080311 0.000000 13 H 1.078905 1.802125 0.000000 14 C 2.941181 2.692064 4.020025 0.000000 15 H 2.691900 2.067314 3.713055 1.080406 0.000000 16 H 4.019788 3.712657 5.098580 1.078796 1.801752 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848937 -0.728457 0.005232 2 6 0 0.691194 -1.416203 0.013520 3 6 0 -0.619975 -0.744082 0.003543 4 6 0 -0.620527 0.743827 0.005658 5 6 0 0.690190 1.416741 -0.009204 6 6 0 1.848387 0.729694 -0.009934 7 1 0 2.816511 -1.227463 0.010789 8 1 0 0.676185 -2.506022 0.027349 9 1 0 0.674434 2.506607 -0.017600 10 1 0 2.815591 1.229360 -0.020184 11 6 0 -1.749671 -1.471140 -0.017947 12 1 0 -2.737860 -1.034661 -0.024242 13 1 0 -1.762357 -2.549930 -0.027301 14 6 0 -1.751388 1.469887 0.012041 15 1 0 -2.738908 1.031958 0.029352 16 1 0 -1.766471 2.548551 0.004378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177289 2.3558854 1.3601945 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6707818285 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000005 -0.000197 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873035003929E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0035 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 -0.000150404 0.000034928 0.000043449 2 6 0.000041661 0.000097822 -0.000105132 3 6 -0.000024245 -0.000041953 0.000417093 4 6 0.000302454 -0.000000698 0.000387112 5 6 0.000079758 0.000045290 -0.000197486 6 6 -0.000129063 -0.000075335 0.000017986 7 1 -0.000005719 -0.000010759 0.000015153 8 1 0.000041362 -0.000007278 0.000027101 9 1 0.000041678 -0.000006500 0.000026815 10 1 -0.000001010 -0.000004635 0.000022122 11 6 -0.000287622 0.000747440 -0.000166052 12 1 0.000253234 -0.000370840 -0.000019943 13 1 0.000072584 -0.000121492 -0.000136549 14 6 -0.000327184 -0.000793055 -0.000596070 15 1 0.000153089 0.000319787 0.000263301 16 1 -0.000060573 0.000187278 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793055 RMS 0.000240504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517557 RMS 0.000138325 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.08D-03 DEPred=-1.10D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4902D-01 Trust test= 9.82D-01 RLast= 3.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00768 0.00983 0.01693 0.01731 Eigenvalues --- 0.02001 0.02125 0.02327 0.02372 0.02906 Eigenvalues --- 0.03063 0.04178 0.04303 0.08706 0.08882 Eigenvalues --- 0.10423 0.10555 0.10663 0.10944 0.11172 Eigenvalues --- 0.11205 0.14803 0.15005 0.15204 0.16335 Eigenvalues --- 0.20259 0.26256 0.26338 0.26464 0.26760 Eigenvalues --- 0.27319 0.27599 0.27924 0.28066 0.39650 Eigenvalues --- 0.40455 0.41518 0.45445 0.63977 0.65871 Eigenvalues --- 0.69007 0.72974 RFO step: Lambda=-1.39219612D-05 EMin= 1.65499841D-04 Quartic linear search produced a step of 0.08248. Iteration 1 RMS(Cart)= 0.00546678 RMS(Int)= 0.00003239 Iteration 2 RMS(Cart)= 0.00003161 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54478 0.00013 -0.00001 0.00022 0.00020 2.54497 R2 2.75566 -0.00006 0.00009 -0.00015 -0.00008 2.75558 R3 2.05732 0.00002 -0.00002 0.00002 0.00000 2.05732 R4 2.78439 0.00000 0.00005 -0.00012 -0.00006 2.78433 R5 2.05982 0.00000 0.00001 0.00002 0.00003 2.05985 R6 2.81174 -0.00028 0.00035 -0.00097 -0.00061 2.81113 R7 2.53906 0.00015 0.00020 -0.00032 -0.00013 2.53893 R8 2.78439 -0.00006 0.00014 -0.00017 -0.00002 2.78436 R9 2.53959 -0.00029 0.00040 -0.00124 -0.00084 2.53875 R10 2.54479 0.00012 -0.00002 0.00020 0.00017 2.54497 R11 2.05982 0.00000 -0.00001 0.00003 0.00002 2.05984 R12 2.05733 0.00001 0.00002 -0.00002 0.00000 2.05733 R13 2.04149 -0.00004 0.00007 -0.00070 -0.00063 2.04086 R14 2.03883 0.00017 -0.00003 0.00120 0.00117 2.04000 R15 2.04167 -0.00008 0.00003 -0.00086 -0.00083 2.04085 R16 2.03863 0.00018 -0.00009 0.00148 0.00140 2.04003 A1 2.10648 -0.00007 0.00000 -0.00018 -0.00019 2.10629 A2 2.12936 0.00004 0.00008 -0.00004 0.00004 2.12940 A3 2.04735 0.00003 -0.00008 0.00022 0.00015 2.04749 A4 2.13180 0.00007 0.00002 0.00028 0.00031 2.13211 A5 2.12062 -0.00002 0.00005 -0.00014 -0.00010 2.12052 A6 2.03076 -0.00006 -0.00006 -0.00014 -0.00021 2.03055 A7 2.04483 -0.00002 -0.00002 -0.00008 -0.00011 2.04472 A8 2.09609 0.00000 0.00005 0.00021 0.00020 2.09629 A9 2.14222 0.00002 0.00008 -0.00009 -0.00006 2.14217 A10 2.04469 0.00003 -0.00005 0.00012 0.00005 2.04474 A11 2.14193 0.00006 0.00015 0.00014 0.00022 2.14215 A12 2.09655 -0.00009 0.00004 -0.00023 -0.00025 2.09629 A13 2.13185 0.00007 -0.00003 0.00025 0.00024 2.13209 A14 2.03069 -0.00006 -0.00007 -0.00007 -0.00016 2.03054 A15 2.12064 -0.00002 0.00010 -0.00017 -0.00008 2.12056 A16 2.10654 -0.00008 0.00009 -0.00033 -0.00025 2.10629 A17 2.04733 0.00004 -0.00011 0.00028 0.00017 2.04749 A18 2.12932 0.00004 0.00003 0.00006 0.00008 2.12940 A19 2.15383 0.00048 -0.00008 0.00517 0.00505 2.15888 A20 2.15447 -0.00015 0.00037 -0.00131 -0.00099 2.15347 A21 1.97489 -0.00033 -0.00013 -0.00387 -0.00405 1.97084 A22 2.15343 0.00052 -0.00007 0.00573 0.00561 2.15904 A23 2.15547 -0.00026 0.00040 -0.00240 -0.00203 2.15344 A24 1.97428 -0.00026 -0.00020 -0.00334 -0.00357 1.97071 D1 0.00342 0.00002 0.00024 -0.00261 -0.00237 0.00105 D2 -3.13893 0.00001 -0.00026 -0.00258 -0.00284 3.14142 D3 -3.13959 0.00002 0.00044 -0.00135 -0.00091 -3.14050 D4 0.00124 0.00001 -0.00006 -0.00132 -0.00138 -0.00013 D5 0.00582 0.00000 0.00009 -0.00066 -0.00057 0.00525 D6 -3.13735 0.00000 0.00025 0.00056 0.00081 -3.13654 D7 -3.13441 0.00000 -0.00010 -0.00186 -0.00197 -3.13638 D8 0.00560 0.00000 0.00006 -0.00064 -0.00058 0.00502 D9 -0.01660 -0.00001 -0.00010 0.00421 0.00410 -0.01249 D10 3.11551 0.00011 0.00383 0.00851 0.01234 3.12785 D11 3.12572 -0.00001 0.00037 0.00418 0.00455 3.13026 D12 -0.02537 0.00011 0.00430 0.00848 0.01278 -0.01258 D13 0.02040 -0.00001 -0.00032 -0.00267 -0.00298 0.01742 D14 -3.12852 0.00014 0.00429 0.00165 0.00595 -3.12258 D15 -3.11143 -0.00014 -0.00436 -0.00709 -0.01146 -3.12288 D16 0.02283 0.00001 0.00025 -0.00277 -0.00253 0.02031 D17 3.13947 0.00011 0.00724 -0.00357 0.00367 -3.14005 D18 0.00162 -0.00003 0.00183 -0.00122 0.00061 0.00222 D19 -0.01216 0.00024 0.01140 0.00098 0.01238 0.00022 D20 3.13317 0.00010 0.00598 0.00333 0.00932 -3.14070 D21 -0.01247 0.00003 0.00065 -0.00036 0.00029 -0.01218 D22 3.13122 0.00002 -0.00002 -0.00079 -0.00081 3.13041 D23 3.13626 -0.00011 -0.00384 -0.00456 -0.00840 3.12786 D24 -0.00324 -0.00013 -0.00450 -0.00499 -0.00949 -0.01273 D25 0.01470 -0.00026 -0.01359 -0.00038 -0.01397 0.00072 D26 -3.13129 -0.00014 -0.00854 -0.00264 -0.01118 3.14071 D27 -3.13444 -0.00010 -0.00886 0.00407 -0.00479 -3.13923 D28 0.00276 0.00001 -0.00381 0.00181 -0.00200 0.00076 D29 -0.00085 -0.00003 -0.00054 0.00212 0.00158 0.00073 D30 -3.14078 -0.00002 -0.00071 0.00084 0.00013 -3.14066 D31 3.13854 -0.00001 0.00016 0.00257 0.00273 3.14127 D32 -0.00140 -0.00001 -0.00001 0.00129 0.00128 -0.00012 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.018737 0.001800 NO RMS Displacement 0.005473 0.001200 NO Predicted change in Energy=-1.323010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575611 -1.068998 0.316841 2 6 0 -1.548835 -1.393001 -0.492151 3 6 0 -0.519488 -0.414076 -0.883384 4 6 0 -0.664810 0.970285 -0.358655 5 6 0 -1.813021 1.237336 0.525238 6 6 0 -2.709890 0.284282 0.843074 7 1 0 -3.334276 -1.794644 0.605122 8 1 0 -1.435474 -2.400340 -0.892871 9 1 0 -1.900660 2.253141 0.910733 10 1 0 -3.557892 0.484601 1.495771 11 6 0 0.496239 -0.786161 -1.680226 12 1 0 1.281671 -0.118019 -2.001221 13 1 0 0.611458 -1.787225 -2.067478 14 6 0 0.196326 1.956051 -0.661258 15 1 0 1.054664 1.825770 -1.303611 16 1 0 0.100483 2.964145 -0.287148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346742 0.000000 3 C 2.469231 1.473402 0.000000 4 C 2.875088 2.526745 1.487586 0.000000 5 C 2.438062 2.832587 2.526777 1.473422 0.000000 6 C 1.458190 2.438064 2.875103 2.469232 1.346738 7 H 1.088688 2.133806 3.470540 3.962291 3.393155 8 H 2.129739 1.090027 2.187319 3.498632 3.922533 9 H 3.441638 3.922527 3.498647 2.187325 1.090021 10 H 2.183671 3.393160 3.962309 3.470549 2.133804 11 C 3.674852 2.441742 1.343543 2.485898 3.780383 12 H 4.599608 3.451758 2.140417 2.769696 4.218661 13 H 4.044531 2.702579 2.136974 3.486086 4.663501 14 C 4.217965 3.780255 2.485806 1.343450 2.441680 15 H 4.917768 4.218668 2.769739 2.140417 3.451748 16 H 4.877758 4.663367 3.486006 2.136882 2.702469 6 7 8 9 10 6 C 0.000000 7 H 2.183670 0.000000 8 H 3.441633 2.493251 0.000000 9 H 2.129750 4.305023 5.012412 0.000000 10 H 1.088691 2.457278 4.305015 2.493276 0.000000 11 C 4.218075 4.573041 2.637616 4.657848 5.304505 12 H 4.917766 5.559772 3.717567 4.922307 6.001123 13 H 4.877889 4.765675 2.438348 5.612934 5.936448 14 C 3.674768 5.304393 4.657742 2.637569 4.572975 15 H 4.599598 6.001121 4.922347 3.717513 5.559762 16 H 4.044411 5.936311 5.612822 2.438241 4.765569 11 12 13 14 15 11 C 0.000000 12 H 1.079979 0.000000 13 H 1.079522 1.799951 0.000000 14 C 2.940743 2.697265 4.020186 0.000000 15 H 2.697380 2.077620 3.719362 1.079969 0.000000 16 H 4.020210 3.719272 5.099626 1.079536 1.799877 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848760 -0.729169 0.006662 2 6 0 0.690497 -1.416287 0.009938 3 6 0 -0.620416 -0.743754 -0.000919 4 6 0 -0.620321 0.743832 0.000674 5 6 0 0.690687 1.416231 -0.009865 6 6 0 1.848855 0.728960 -0.006662 7 1 0 2.816040 -1.228730 0.013701 8 1 0 0.674909 -2.506159 0.019699 9 1 0 0.675208 2.506100 -0.019485 10 1 0 2.816204 1.228396 -0.013608 11 6 0 -1.750540 -1.470237 -0.013137 12 1 0 -2.740350 -1.038340 -0.022892 13 1 0 -1.762822 -2.549689 -0.013610 14 6 0 -1.750286 1.470390 0.012963 15 1 0 -2.740201 1.038768 0.023233 16 1 0 -1.762396 2.549856 0.015039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179983 2.3558096 1.3601842 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675607413 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 0.000239 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906189655E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 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 -0.000012244 -0.000002829 0.000000978 2 6 0.000013944 0.000001681 0.000008760 3 6 -0.000019423 0.000080272 0.000049994 4 6 -0.000064654 -0.000180088 0.000003696 5 6 0.000018782 -0.000010318 -0.000004792 6 6 -0.000015736 -0.000001458 0.000005385 7 1 -0.000001072 -0.000002002 0.000000791 8 1 0.000002575 0.000000391 -0.000000542 9 1 0.000000436 0.000001858 -0.000000048 10 1 -0.000000693 0.000000548 0.000000951 11 6 0.000001545 -0.000019276 -0.000104846 12 1 -0.000001921 -0.000001125 0.000036769 13 1 0.000007119 -0.000005658 0.000032928 14 6 0.000058238 0.000184313 -0.000080937 15 1 0.000000555 -0.000031975 0.000018262 16 1 0.000012549 -0.000014333 0.000032650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184313 RMS 0.000047379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153755 RMS 0.000023316 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.29D-05 DEPred=-1.32D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.4270D+00 1.1338D-01 Trust test= 9.74D-01 RLast= 3.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00017 0.00763 0.00983 0.01699 0.01744 Eigenvalues --- 0.02001 0.02115 0.02326 0.02369 0.02906 Eigenvalues --- 0.03064 0.04178 0.04315 0.08828 0.08899 Eigenvalues --- 0.10429 0.10607 0.10668 0.10944 0.11169 Eigenvalues --- 0.11210 0.14803 0.15001 0.15184 0.16324 Eigenvalues --- 0.20139 0.26256 0.26337 0.26463 0.26759 Eigenvalues --- 0.27334 0.27599 0.27931 0.28066 0.39588 Eigenvalues --- 0.40440 0.41515 0.45392 0.63976 0.66091 Eigenvalues --- 0.69055 0.72977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68725889D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97354 0.02646 Iteration 1 RMS(Cart)= 0.00083803 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00001 -0.00001 0.00003 0.00002 2.54500 R2 2.75558 -0.00001 0.00000 0.00000 0.00000 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78433 0.00000 0.00000 0.00002 0.00002 2.78435 R5 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R6 2.81113 -0.00005 0.00002 -0.00024 -0.00023 2.81090 R7 2.53893 0.00003 0.00000 0.00009 0.00009 2.53902 R8 2.78436 0.00000 0.00000 -0.00002 -0.00002 2.78435 R9 2.53875 0.00015 0.00002 0.00027 0.00029 2.53905 R10 2.54497 0.00001 0.00000 0.00003 0.00003 2.54499 R11 2.05984 0.00000 0.00000 0.00001 0.00001 2.05986 R12 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05732 R13 2.04086 -0.00001 0.00002 -0.00007 -0.00005 2.04081 R14 2.04000 -0.00001 -0.00003 -0.00002 -0.00005 2.03995 R15 2.04085 -0.00001 0.00002 -0.00006 -0.00004 2.04081 R16 2.04003 0.00000 -0.00004 -0.00004 -0.00008 2.03995 A1 2.10629 -0.00001 0.00000 -0.00006 -0.00005 2.10623 A2 2.12940 0.00001 0.00000 0.00001 0.00001 2.12942 A3 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A4 2.13211 0.00001 -0.00001 0.00007 0.00007 2.13218 A5 2.12052 0.00000 0.00000 -0.00002 -0.00002 2.12051 A6 2.03055 -0.00001 0.00001 -0.00005 -0.00005 2.03050 A7 2.04472 0.00000 0.00000 -0.00001 -0.00001 2.04471 A8 2.09629 -0.00002 -0.00001 -0.00014 -0.00014 2.09615 A9 2.14217 0.00002 0.00000 0.00015 0.00015 2.14232 A10 2.04474 -0.00001 0.00000 0.00001 0.00001 2.04475 A11 2.14215 0.00003 -0.00001 0.00015 0.00014 2.14229 A12 2.09629 -0.00002 0.00001 -0.00016 -0.00015 2.09614 A13 2.13209 0.00002 -0.00001 0.00008 0.00007 2.13216 A14 2.03054 -0.00001 0.00000 -0.00004 -0.00003 2.03050 A15 2.12056 -0.00001 0.00000 -0.00004 -0.00004 2.12052 A16 2.10629 -0.00001 0.00001 -0.00007 -0.00007 2.10622 A17 2.04749 0.00001 0.00000 0.00005 0.00005 2.04754 A18 2.12940 0.00001 0.00000 0.00002 0.00002 2.12942 A19 2.15888 -0.00002 -0.00013 -0.00013 -0.00027 2.15861 A20 2.15347 0.00000 0.00003 -0.00011 -0.00008 2.15339 A21 1.97084 0.00002 0.00011 0.00024 0.00035 1.97119 A22 2.15904 -0.00003 -0.00015 -0.00028 -0.00042 2.15862 A23 2.15344 0.00001 0.00005 -0.00012 -0.00007 2.15337 A24 1.97071 0.00003 0.00009 0.00040 0.00049 1.97120 D1 0.00105 0.00000 0.00006 -0.00029 -0.00023 0.00083 D2 3.14142 0.00000 0.00008 -0.00016 -0.00009 3.14133 D3 -3.14050 0.00000 0.00002 -0.00016 -0.00014 -3.14064 D4 -0.00013 0.00000 0.00004 -0.00004 0.00000 -0.00013 D5 0.00525 0.00000 0.00002 -0.00036 -0.00034 0.00491 D6 -3.13654 0.00000 -0.00002 -0.00022 -0.00025 -3.13678 D7 -3.13638 0.00000 0.00005 -0.00048 -0.00043 -3.13680 D8 0.00502 0.00000 0.00002 -0.00035 -0.00033 0.00469 D9 -0.01249 0.00000 -0.00011 0.00106 0.00095 -0.01154 D10 3.12785 0.00000 -0.00033 0.00129 0.00096 3.12881 D11 3.13026 0.00000 -0.00012 0.00094 0.00082 3.13108 D12 -0.01258 0.00000 -0.00034 0.00117 0.00083 -0.01176 D13 0.01742 0.00000 0.00008 -0.00118 -0.00110 0.01632 D14 -3.12258 -0.00001 -0.00016 -0.00115 -0.00130 -3.12388 D15 -3.12288 0.00001 0.00030 -0.00141 -0.00111 -3.12399 D16 0.02031 0.00000 0.00007 -0.00138 -0.00131 0.01899 D17 -3.14005 0.00003 -0.00010 0.00055 0.00045 -3.13960 D18 0.00222 -0.00002 -0.00002 -0.00077 -0.00078 0.00144 D19 0.00022 0.00002 -0.00033 0.00079 0.00046 0.00068 D20 -3.14070 -0.00003 -0.00025 -0.00052 -0.00077 -3.14147 D21 -0.01218 0.00000 -0.00001 0.00061 0.00060 -0.01158 D22 3.13041 0.00000 0.00002 0.00059 0.00061 3.13103 D23 3.12786 0.00000 0.00022 0.00058 0.00080 3.12866 D24 -0.01273 0.00000 0.00025 0.00056 0.00081 -0.01192 D25 0.00072 -0.00002 0.00037 -0.00066 -0.00029 0.00043 D26 3.14071 0.00003 0.00030 0.00070 0.00100 -3.14148 D27 -3.13923 -0.00002 0.00013 -0.00063 -0.00050 -3.13973 D28 0.00076 0.00003 0.00005 0.00073 0.00079 0.00155 D29 0.00073 0.00000 -0.00004 0.00017 0.00013 0.00086 D30 -3.14066 0.00000 0.00000 0.00003 0.00003 -3.14063 D31 3.14127 0.00000 -0.00007 0.00019 0.00012 3.14139 D32 -0.00012 0.00000 -0.00003 0.00005 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002559 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-1.315336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575396 -1.069104 0.317150 2 6 0 -1.548467 -1.393088 -0.491676 3 6 0 -0.519592 -0.413933 -0.883621 4 6 0 -0.664861 0.970285 -0.358843 5 6 0 -1.813326 1.237441 0.524676 6 6 0 -2.710143 0.284388 0.842714 7 1 0 -3.333749 -1.794921 0.605822 8 1 0 -1.434679 -2.400598 -0.891854 9 1 0 -1.901228 2.253392 0.909747 10 1 0 -3.558333 0.484845 1.495118 11 6 0 0.495635 -0.785991 -1.681196 12 1 0 1.280841 -0.117696 -2.002328 13 1 0 0.610980 -1.787247 -2.067833 14 6 0 0.196663 1.956125 -0.660789 15 1 0 1.055371 1.825371 -1.302518 16 1 0 0.101167 2.963878 -0.285793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.469297 1.473414 0.000000 4 C 2.875103 2.526645 1.487466 0.000000 5 C 2.438025 2.832455 2.526674 1.473414 0.000000 6 C 1.458189 2.438035 2.875134 2.469286 1.346752 7 H 1.088688 2.133823 3.470597 3.962310 3.393153 8 H 2.129742 1.090031 2.187302 3.498510 3.922405 9 H 3.441607 3.922403 3.498529 2.187301 1.090029 10 H 2.183698 3.393161 3.962341 3.470591 2.133825 11 C 3.674883 2.441696 1.343592 2.485935 3.780403 12 H 4.599535 3.451620 2.140286 2.769568 4.218533 13 H 4.044362 2.702378 2.136947 3.486029 4.663378 14 C 4.218138 3.780384 2.485930 1.343606 2.441698 15 H 4.917700 4.218521 2.769561 2.140302 3.451626 16 H 4.877753 4.663350 3.486022 2.136948 2.702356 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441611 2.493260 0.000000 9 H 2.129745 4.305035 5.012291 0.000000 10 H 1.088688 2.457360 4.305035 2.493275 0.000000 11 C 4.218157 4.573027 2.637448 4.657873 5.304588 12 H 4.917713 5.559674 3.717370 4.922175 6.001067 13 H 4.877788 4.765436 2.438001 5.612837 5.936346 14 C 3.674881 5.304569 4.657865 2.637442 4.573030 15 H 4.599538 6.001054 4.922175 3.717364 5.559680 16 H 4.044337 5.936311 5.612819 2.437968 4.765416 11 12 13 14 15 11 C 0.000000 12 H 1.079950 0.000000 13 H 1.079494 1.800112 0.000000 14 C 2.941056 2.697388 4.020480 0.000000 15 H 2.697389 2.077518 3.719435 1.079949 0.000000 16 H 4.020481 3.719439 5.099879 1.079494 1.800120 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848821 -0.729095 0.006249 2 6 0 0.690540 -1.416206 0.009251 3 6 0 -0.620422 -0.743728 -0.000779 4 6 0 -0.620379 0.743737 0.000725 5 6 0 0.690597 1.416189 -0.009281 6 6 0 1.848853 0.729041 -0.006219 7 1 0 2.816103 -1.228660 0.012803 8 1 0 0.674959 -2.506088 0.018292 9 1 0 0.675039 2.506069 -0.018373 10 1 0 2.816155 1.228567 -0.012743 11 6 0 -1.750459 -1.470450 -0.012191 12 1 0 -2.740210 -1.038485 -0.021717 13 1 0 -1.762444 -2.549877 -0.013282 14 6 0 -1.750402 1.470505 0.012247 15 1 0 -2.740172 1.038581 0.021648 16 1 0 -1.762328 2.549933 0.013352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178938 2.3558046 1.3601547 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672206038 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904988939E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 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 0.000002439 -0.000001397 -0.000002506 2 6 -0.000002878 -0.000002327 0.000004133 3 6 -0.000007283 0.000008950 -0.000003553 4 6 0.000015820 0.000007908 -0.000008066 5 6 -0.000001427 -0.000002347 -0.000000254 6 6 0.000001468 0.000000827 0.000000090 7 1 0.000000068 0.000000020 0.000000110 8 1 -0.000000504 0.000000158 0.000000135 9 1 -0.000001176 0.000000305 -0.000000338 10 1 0.000000031 -0.000000028 -0.000000233 11 6 -0.000004138 0.000004037 0.000015073 12 1 0.000003336 -0.000001878 -0.000006329 13 1 0.000003082 -0.000000255 -0.000004334 14 6 -0.000012906 -0.000023848 0.000014099 15 1 0.000000711 0.000006224 -0.000003796 16 1 0.000003357 0.000003651 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023848 RMS 0.000006382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017285 RMS 0.000003107 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.20D-07 DEPred=-1.32D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 4.01D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00016 0.00766 0.00982 0.01700 0.01730 Eigenvalues --- 0.02002 0.02123 0.02325 0.02373 0.02906 Eigenvalues --- 0.03064 0.04173 0.04575 0.08857 0.09211 Eigenvalues --- 0.10424 0.10572 0.10660 0.10944 0.11167 Eigenvalues --- 0.11202 0.14803 0.14999 0.15186 0.16342 Eigenvalues --- 0.19928 0.26257 0.26340 0.26462 0.26764 Eigenvalues --- 0.27378 0.27600 0.27980 0.28065 0.39576 Eigenvalues --- 0.40395 0.41526 0.45150 0.63976 0.66556 Eigenvalues --- 0.69126 0.73561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.43164436D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91353 0.08401 0.00245 Iteration 1 RMS(Cart)= 0.00075730 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 0.00000 0.00000 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00001 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81090 -0.00001 0.00002 -0.00004 -0.00002 2.81089 R7 2.53902 0.00000 -0.00001 0.00001 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00001 0.00001 2.78436 R9 2.53905 -0.00002 -0.00002 -0.00001 -0.00003 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R14 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 R15 2.04081 0.00000 0.00001 0.00001 0.00001 2.04082 R16 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 A1 2.10623 0.00000 0.00001 -0.00001 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13218 0.00000 -0.00001 0.00001 0.00000 2.13218 A5 2.12051 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04471 0.00000 0.00000 0.00001 0.00001 2.04472 A8 2.09615 0.00000 0.00001 -0.00002 -0.00001 2.09614 A9 2.14232 0.00000 -0.00001 0.00002 0.00000 2.14232 A10 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A11 2.14229 0.00000 -0.00001 0.00001 0.00000 2.14230 A12 2.09614 0.00000 0.00001 -0.00001 0.00000 2.09614 A13 2.13216 0.00000 -0.00001 0.00001 0.00001 2.13217 A14 2.03050 0.00000 0.00000 -0.00001 0.00000 2.03050 A15 2.12052 0.00000 0.00000 -0.00001 -0.00001 2.12051 A16 2.10622 0.00000 0.00001 -0.00001 0.00000 2.10622 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12943 A19 2.15861 0.00001 0.00001 0.00004 0.00005 2.15866 A20 2.15339 0.00000 0.00001 0.00002 0.00003 2.15342 A21 1.97119 -0.00001 -0.00002 -0.00006 -0.00008 1.97111 A22 2.15862 0.00000 0.00002 0.00003 0.00005 2.15867 A23 2.15337 0.00000 0.00001 0.00003 0.00004 2.15341 A24 1.97120 -0.00001 -0.00003 -0.00006 -0.00009 1.97111 D1 0.00083 0.00000 0.00003 -0.00007 -0.00004 0.00078 D2 3.14133 0.00000 0.00001 0.00002 0.00004 3.14137 D3 -3.14064 0.00000 0.00001 -0.00007 -0.00006 -3.14070 D4 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D5 0.00491 0.00000 0.00003 -0.00035 -0.00031 0.00459 D6 -3.13678 0.00000 0.00002 -0.00033 -0.00031 -3.13710 D7 -3.13680 0.00000 0.00004 -0.00034 -0.00030 -3.13710 D8 0.00469 0.00000 0.00003 -0.00033 -0.00030 0.00439 D9 -0.01154 0.00000 -0.00009 0.00082 0.00073 -0.01082 D10 3.12881 0.00000 -0.00011 0.00087 0.00076 3.12956 D11 3.13108 0.00000 -0.00008 0.00073 0.00065 3.13173 D12 -0.01176 0.00000 -0.00010 0.00078 0.00068 -0.01107 D13 0.01632 0.00000 0.00010 -0.00114 -0.00104 0.01528 D14 -3.12388 0.00000 0.00010 -0.00128 -0.00118 -3.12506 D15 -3.12399 0.00000 0.00012 -0.00119 -0.00107 -3.12506 D16 0.01899 0.00000 0.00012 -0.00133 -0.00121 0.01778 D17 -3.13960 0.00000 -0.00005 -0.00015 -0.00020 -3.13980 D18 0.00144 0.00000 0.00007 -0.00013 -0.00007 0.00137 D19 0.00068 0.00000 -0.00007 -0.00010 -0.00017 0.00051 D20 -3.14147 0.00000 0.00004 -0.00008 -0.00004 -3.14150 D21 -0.01158 0.00000 -0.00005 0.00080 0.00075 -0.01083 D22 3.13103 0.00000 -0.00005 0.00074 0.00069 3.13172 D23 3.12866 0.00000 -0.00005 0.00093 0.00088 3.12954 D24 -0.01192 0.00000 -0.00005 0.00088 0.00083 -0.01109 D25 0.00043 0.00000 0.00006 0.00001 0.00007 0.00050 D26 -3.14148 0.00000 -0.00006 0.00004 -0.00002 -3.14150 D27 -3.13973 0.00000 0.00005 -0.00013 -0.00008 -3.13980 D28 0.00155 0.00000 -0.00006 -0.00010 -0.00016 0.00138 D29 0.00086 0.00000 -0.00002 -0.00005 -0.00006 0.00080 D30 -3.14063 0.00000 0.00000 -0.00006 -0.00006 -3.14069 D31 3.14139 0.00000 -0.00002 0.00001 -0.00001 3.14138 D32 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-3.322114D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575187 -1.069208 0.317468 2 6 0 -1.548170 -1.393227 -0.491227 3 6 0 -0.519643 -0.413905 -0.883680 4 6 0 -0.664844 0.970277 -0.358812 5 6 0 -1.813655 1.237582 0.524218 6 6 0 -2.710361 0.284481 0.842417 7 1 0 -3.333310 -1.795133 0.606473 8 1 0 -1.434083 -2.400875 -0.890973 9 1 0 -1.901881 2.253680 0.908829 10 1 0 -3.558771 0.485039 1.494504 11 6 0 0.495209 -0.785799 -1.681807 12 1 0 1.280081 -0.117379 -2.003508 13 1 0 0.610546 -1.787037 -2.068507 14 6 0 0.197113 1.955912 -0.660122 15 1 0 1.056145 1.825076 -1.301411 16 1 0 0.101695 2.963663 -0.285087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469299 1.473417 0.000000 4 C 2.875111 2.526648 1.487457 0.000000 5 C 2.438023 2.832449 2.526668 1.473418 0.000000 6 C 1.458190 2.438032 2.875134 2.469293 1.346749 7 H 1.088688 2.133823 3.470601 3.962320 3.393152 8 H 2.129739 1.090031 2.187305 3.498512 3.922399 9 H 3.441604 3.922397 3.498525 2.187304 1.090030 10 H 2.183698 3.393159 3.962342 3.470598 2.133824 11 C 3.674881 2.441689 1.343591 2.485928 3.780406 12 H 4.599565 3.451635 2.140315 2.769612 4.218593 13 H 4.044385 2.702397 2.136969 3.486037 4.663399 14 C 4.218137 3.780379 2.485910 1.343590 2.441690 15 H 4.917746 4.218570 2.769592 2.140321 3.451641 16 H 4.877789 4.663373 3.486021 2.136962 2.702388 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441608 2.493258 0.000000 9 H 2.129740 4.305031 5.012286 0.000000 10 H 1.088688 2.457360 4.305033 2.493269 0.000000 11 C 4.218161 4.573023 2.637433 4.657882 5.304596 12 H 4.917765 5.559698 3.717361 4.922247 6.001124 13 H 4.877816 4.765457 2.438009 5.612862 5.936378 14 C 3.674875 5.304572 4.657862 2.637433 4.573023 15 H 4.599565 6.001104 4.922231 3.717362 5.559702 16 H 4.044372 5.936353 5.612841 2.437997 4.765452 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 H 1.079499 1.800072 0.000000 14 C 2.941033 2.697414 4.020465 0.000000 15 H 2.697409 2.077551 3.719456 1.079956 0.000000 16 H 4.020466 3.719461 5.099870 1.079500 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848825 -0.729102 0.005840 2 6 0 0.690542 -1.416207 0.008673 3 6 0 -0.620423 -0.743717 -0.000705 4 6 0 -0.620381 0.743739 0.000702 5 6 0 0.690605 1.416189 -0.008681 6 6 0 1.848859 0.729041 -0.005833 7 1 0 2.816105 -1.228674 0.011965 8 1 0 0.674959 -2.506094 0.017156 9 1 0 0.675054 2.506074 -0.017175 10 1 0 2.816162 1.228569 -0.011954 11 6 0 -1.750462 -1.470445 -0.011437 12 1 0 -2.740246 -1.038531 -0.020286 13 1 0 -1.762476 -2.549876 -0.012485 14 6 0 -1.750397 1.470499 0.011442 15 1 0 -2.740201 1.038624 0.020289 16 1 0 -1.762368 2.549932 0.012486 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179174 2.3558033 1.3601504 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672157051 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904944199E-01 A.U. after 8 cycles NFock= 7 Conv=0.53D-08 -V/T= 1.0035 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 0.000000678 -0.000000170 -0.000001128 2 6 -0.000000921 -0.000001926 0.000001952 3 6 -0.000003138 -0.000000395 -0.000003246 4 6 0.000005238 -0.000000235 0.000001511 5 6 0.000000016 0.000000830 -0.000002165 6 6 0.000000341 -0.000001613 0.000000232 7 1 0.000000119 0.000000053 0.000000094 8 1 0.000000063 0.000000195 0.000000338 9 1 -0.000000435 0.000000192 -0.000000140 10 1 0.000000041 -0.000000001 -0.000000191 11 6 -0.000002308 0.000003052 0.000003199 12 1 0.000001184 -0.000000117 -0.000000059 13 1 -0.000000290 0.000000009 -0.000000375 14 6 -0.000000375 -0.000000620 0.000000737 15 1 -0.000000945 0.000000515 -0.000000462 16 1 0.000000734 0.000000230 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005238 RMS 0.000001434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003549 RMS 0.000000941 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.47D-09 DEPred=-3.32D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00009 0.00766 0.00973 0.01640 0.01756 Eigenvalues --- 0.01973 0.02141 0.02287 0.02423 0.02904 Eigenvalues --- 0.03065 0.04146 0.04670 0.08845 0.09852 Eigenvalues --- 0.10426 0.10593 0.10659 0.10944 0.11169 Eigenvalues --- 0.11207 0.14807 0.14986 0.15088 0.16090 Eigenvalues --- 0.20179 0.26257 0.26368 0.26470 0.26747 Eigenvalues --- 0.27559 0.27595 0.27963 0.28079 0.39512 Eigenvalues --- 0.40418 0.41619 0.45160 0.63807 0.68389 Eigenvalues --- 0.69102 0.73699 Eigenvalue 1 is 9.21D-05 Eigenvector: D16 D14 D15 D13 D23 1 0.39121 0.36022 0.35338 0.32239 -0.26482 D10 D24 D12 D9 D21 1 -0.25883 -0.24481 -0.23681 -0.22870 -0.22804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.53440536D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.64198 -0.61823 -0.02298 -0.00077 Iteration 1 RMS(Cart)= 0.00150370 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 0.00000 0.00000 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78436 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81089 0.00000 -0.00002 0.00000 -0.00001 2.81087 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78436 0.00000 0.00001 0.00000 0.00000 2.78436 R9 2.53902 0.00000 -0.00001 0.00000 -0.00001 2.53900 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00001 2.04082 R14 2.03996 0.00000 0.00001 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00001 0.00000 0.00001 2.04083 R16 2.03996 0.00000 0.00001 0.00000 0.00000 2.03996 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13218 0.00000 0.00000 0.00000 0.00000 2.13218 A5 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04472 0.00000 0.00001 0.00001 0.00001 2.04474 A8 2.09614 0.00000 -0.00001 0.00000 -0.00001 2.09613 A9 2.14232 0.00000 0.00001 -0.00001 0.00000 2.14232 A10 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A11 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A12 2.09614 0.00000 0.00000 0.00000 -0.00001 2.09614 A13 2.13217 0.00000 0.00001 0.00000 0.00001 2.13218 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12051 0.00000 0.00000 0.00000 -0.00001 2.12051 A16 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12943 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15866 0.00000 0.00003 0.00000 0.00003 2.15868 A20 2.15342 0.00000 0.00002 0.00000 0.00002 2.15344 A21 1.97111 0.00000 -0.00005 0.00000 -0.00004 1.97106 A22 2.15867 0.00000 0.00003 0.00000 0.00002 2.15869 A23 2.15341 0.00000 0.00002 0.00000 0.00002 2.15343 A24 1.97111 0.00000 -0.00005 0.00000 -0.00005 1.97106 D1 0.00078 0.00000 -0.00003 -0.00006 -0.00010 0.00068 D2 3.14137 0.00000 0.00002 0.00002 0.00004 3.14141 D3 -3.14070 0.00000 -0.00004 -0.00008 -0.00012 -3.14082 D4 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D5 0.00459 0.00000 -0.00021 -0.00041 -0.00063 0.00397 D6 -3.13710 0.00000 -0.00021 -0.00041 -0.00062 -3.13771 D7 -3.13710 0.00000 -0.00020 -0.00040 -0.00061 -3.13771 D8 0.00439 0.00000 -0.00020 -0.00040 -0.00060 0.00379 D9 -0.01082 0.00000 0.00049 0.00097 0.00146 -0.00935 D10 3.12956 0.00000 0.00052 0.00108 0.00160 3.13116 D11 3.13173 0.00000 0.00044 0.00089 0.00133 3.13306 D12 -0.01107 0.00000 0.00047 0.00100 0.00146 -0.00961 D13 0.01528 0.00000 -0.00070 -0.00138 -0.00207 0.01321 D14 -3.12506 0.00000 -0.00078 -0.00148 -0.00226 -3.12732 D15 -3.12506 0.00000 -0.00072 -0.00149 -0.00221 -3.12727 D16 0.01778 0.00000 -0.00081 -0.00159 -0.00240 0.01538 D17 -3.13980 0.00000 -0.00011 -0.00015 -0.00026 -3.14006 D18 0.00137 0.00000 -0.00006 -0.00012 -0.00018 0.00120 D19 0.00051 0.00000 -0.00009 -0.00003 -0.00012 0.00039 D20 -3.14150 0.00000 -0.00004 0.00000 -0.00004 -3.14154 D21 -0.01083 0.00000 0.00049 0.00098 0.00148 -0.00936 D22 3.13172 0.00000 0.00046 0.00089 0.00135 3.13307 D23 3.12954 0.00000 0.00058 0.00108 0.00166 3.13120 D24 -0.01109 0.00000 0.00054 0.00099 0.00154 -0.00956 D25 0.00050 0.00000 0.00003 -0.00004 -0.00002 0.00049 D26 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D27 -3.13980 0.00000 -0.00006 -0.00014 -0.00021 -3.14001 D28 0.00138 0.00000 -0.00009 -0.00011 -0.00019 0.00119 D29 0.00080 0.00000 -0.00004 -0.00008 -0.00011 0.00069 D30 -3.14069 0.00000 -0.00004 -0.00008 -0.00012 -3.14081 D31 3.14138 0.00000 0.00000 0.00001 0.00002 3.14140 D32 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004241 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-2.199868D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6782 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1648 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4959 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.154 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1554 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7445 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1644 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3391 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4964 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6776 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0071 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6819 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.382 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9361 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3814 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0448 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9872 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9489 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2632 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7424 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7428 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6197 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.3107 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4351 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.6345 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8756 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.0527 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.0529 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 1.0189 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) -179.8971 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 0.0787 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 0.0293 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -179.9949 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.6207 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.4343 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 179.3096 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -0.6355 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) 0.0288 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) -179.9946 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -179.8974 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) 0.0792 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0458 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9484 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.988 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575187 -1.069208 0.317468 2 6 0 -1.548170 -1.393227 -0.491227 3 6 0 -0.519643 -0.413905 -0.883680 4 6 0 -0.664844 0.970277 -0.358812 5 6 0 -1.813655 1.237582 0.524218 6 6 0 -2.710361 0.284481 0.842417 7 1 0 -3.333310 -1.795133 0.606473 8 1 0 -1.434083 -2.400875 -0.890973 9 1 0 -1.901881 2.253680 0.908829 10 1 0 -3.558771 0.485039 1.494504 11 6 0 0.495209 -0.785799 -1.681807 12 1 0 1.280081 -0.117379 -2.003508 13 1 0 0.610546 -1.787037 -2.068507 14 6 0 0.197113 1.955912 -0.660122 15 1 0 1.056145 1.825076 -1.301411 16 1 0 0.101695 2.963663 -0.285087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469299 1.473417 0.000000 4 C 2.875111 2.526648 1.487457 0.000000 5 C 2.438023 2.832449 2.526668 1.473418 0.000000 6 C 1.458190 2.438032 2.875134 2.469293 1.346749 7 H 1.088688 2.133823 3.470601 3.962320 3.393152 8 H 2.129739 1.090031 2.187305 3.498512 3.922399 9 H 3.441604 3.922397 3.498525 2.187304 1.090030 10 H 2.183698 3.393159 3.962342 3.470598 2.133824 11 C 3.674881 2.441689 1.343591 2.485928 3.780406 12 H 4.599565 3.451635 2.140315 2.769612 4.218593 13 H 4.044385 2.702397 2.136969 3.486037 4.663399 14 C 4.218137 3.780379 2.485910 1.343590 2.441690 15 H 4.917746 4.218570 2.769592 2.140321 3.451641 16 H 4.877789 4.663373 3.486021 2.136962 2.702388 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441608 2.493258 0.000000 9 H 2.129740 4.305031 5.012286 0.000000 10 H 1.088688 2.457360 4.305033 2.493269 0.000000 11 C 4.218161 4.573023 2.637433 4.657882 5.304596 12 H 4.917765 5.559698 3.717361 4.922247 6.001124 13 H 4.877816 4.765457 2.438009 5.612862 5.936378 14 C 3.674875 5.304572 4.657862 2.637433 4.573023 15 H 4.599565 6.001104 4.922231 3.717362 5.559702 16 H 4.044372 5.936353 5.612841 2.437997 4.765452 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 H 1.079499 1.800072 0.000000 14 C 2.941033 2.697414 4.020465 0.000000 15 H 2.697409 2.077551 3.719456 1.079956 0.000000 16 H 4.020466 3.719461 5.099870 1.079500 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848825 -0.729102 0.005840 2 6 0 0.690542 -1.416207 0.008673 3 6 0 -0.620423 -0.743717 -0.000705 4 6 0 -0.620381 0.743739 0.000702 5 6 0 0.690605 1.416189 -0.008681 6 6 0 1.848859 0.729041 -0.005833 7 1 0 2.816105 -1.228674 0.011965 8 1 0 0.674959 -2.506094 0.017156 9 1 0 0.675054 2.506074 -0.017175 10 1 0 2.816162 1.228569 -0.011954 11 6 0 -1.750462 -1.470445 -0.011437 12 1 0 -2.740246 -1.038531 -0.020286 13 1 0 -1.762476 -2.549876 -0.012485 14 6 0 -1.750397 1.470499 0.011442 15 1 0 -2.740201 1.038624 0.020289 16 1 0 -1.762368 2.549932 0.012486 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179174 2.3558033 1.3601504 ********************************************************************** 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71657 -0.62562 -0.60219 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.853872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841793 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.843596 0.000000 0.000000 0.000000 14 C 0.000000 4.366011 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.138147 2 C -0.169429 3 C 0.062112 4 C 0.062110 5 C -0.169426 6 C -0.138147 7 H 0.146128 8 H 0.150737 9 H 0.150737 10 H 0.146129 11 C -0.366012 12 H 0.158207 13 H 0.156404 14 C -0.366011 15 H 0.158207 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062110 5 C -0.018689 6 C 0.007981 11 C -0.051402 14 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866672157051D+02 E-N=-3.231314535555D+02 KE=-2.480823691868D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|KH1015|11-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-2.5751872937,-1.069208148,0.3174675531|C,-1.5 481697772,-1.3932272329,-0.4912266474|C,-0.5196431922,-0.4139048057,-0 .883679765|C,-0.6648437354,0.9702768062,-0.358812106|C,-1.813655126,1. 2375820307,0.524218112|C,-2.7103607037,0.2844810902,0.8424173754|H,-3. 3333098121,-1.795133083,0.6064734488|H,-1.4340825266,-2.4008751551,-0. 8909733399|H,-1.9018813766,2.2536801422,0.9088288992|H,-3.5587706681,0 .4850392248,1.4945044648|C,0.4952085922,-0.7857987803,-1.6818073529|H, 1.2800809368,-0.1173791551,-2.0035082334|H,0.6105456302,-1.7870370695, -2.0685071521|C,0.1971128132,1.9559117046,-0.6601224316|H,1.0561447787 ,1.8250759508,-1.3014111969|H,0.1016954604,2.9636634802,-0.2850866282| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.307e-009|RMSF= 1.434e-006|Dipole=-0.0806597,-0.0263733,0.0472576|PG=C01 [X(C8H8)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 21:34:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5751872937,-1.069208148,0.3174675531 C,0,-1.5481697772,-1.3932272329,-0.4912266474 C,0,-0.5196431922,-0.4139048057,-0.883679765 C,0,-0.6648437354,0.9702768062,-0.358812106 C,0,-1.813655126,1.2375820307,0.524218112 C,0,-2.7103607037,0.2844810902,0.8424173754 H,0,-3.3333098121,-1.795133083,0.6064734488 H,0,-1.4340825266,-2.4008751551,-0.8909733399 H,0,-1.9018813766,2.2536801422,0.9088288992 H,0,-3.5587706681,0.4850392248,1.4945044648 C,0,0.4952085922,-0.7857987803,-1.6818073529 H,0,1.2800809368,-0.1173791551,-2.0035082334 H,0,0.6105456302,-1.7870370695,-2.0685071521 C,0,0.1971128132,1.9559117046,-0.6601224316 H,0,1.0561447787,1.8250759508,-1.3014111969 H,0,0.1016954604,2.9636634802,-0.2850866282 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6782 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3151 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1648 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4959 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.154 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.1 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 122.746 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1554 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7445 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1644 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3391 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4964 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6776 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3153 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0071 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 123.6819 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 123.382 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9361 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.6824 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.3814 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9361 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0448 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9872 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9489 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0065 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2632 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7424 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7428 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2516 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6197 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.3107 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.4351 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,11) -0.6345 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8756 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -179.0527 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) -179.0529 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,14) 1.0189 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,12) -179.8971 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,13) 0.0787 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,12) 0.0293 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,13) -179.9949 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.6207 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.4343 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 179.3096 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -0.6355 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) 0.0288 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -179.9946 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -179.8974 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) 0.0792 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0458 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9484 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.988 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575187 -1.069208 0.317468 2 6 0 -1.548170 -1.393227 -0.491227 3 6 0 -0.519643 -0.413905 -0.883680 4 6 0 -0.664844 0.970277 -0.358812 5 6 0 -1.813655 1.237582 0.524218 6 6 0 -2.710361 0.284481 0.842417 7 1 0 -3.333310 -1.795133 0.606473 8 1 0 -1.434083 -2.400875 -0.890973 9 1 0 -1.901881 2.253680 0.908829 10 1 0 -3.558771 0.485039 1.494504 11 6 0 0.495209 -0.785799 -1.681807 12 1 0 1.280081 -0.117379 -2.003508 13 1 0 0.610546 -1.787037 -2.068507 14 6 0 0.197113 1.955912 -0.660122 15 1 0 1.056145 1.825076 -1.301411 16 1 0 0.101695 2.963663 -0.285087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469299 1.473417 0.000000 4 C 2.875111 2.526648 1.487457 0.000000 5 C 2.438023 2.832449 2.526668 1.473418 0.000000 6 C 1.458190 2.438032 2.875134 2.469293 1.346749 7 H 1.088688 2.133823 3.470601 3.962320 3.393152 8 H 2.129739 1.090031 2.187305 3.498512 3.922399 9 H 3.441604 3.922397 3.498525 2.187304 1.090030 10 H 2.183698 3.393159 3.962342 3.470598 2.133824 11 C 3.674881 2.441689 1.343591 2.485928 3.780406 12 H 4.599565 3.451635 2.140315 2.769612 4.218593 13 H 4.044385 2.702397 2.136969 3.486037 4.663399 14 C 4.218137 3.780379 2.485910 1.343590 2.441690 15 H 4.917746 4.218570 2.769592 2.140321 3.451641 16 H 4.877789 4.663373 3.486021 2.136962 2.702388 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441608 2.493258 0.000000 9 H 2.129740 4.305031 5.012286 0.000000 10 H 1.088688 2.457360 4.305033 2.493269 0.000000 11 C 4.218161 4.573023 2.637433 4.657882 5.304596 12 H 4.917765 5.559698 3.717361 4.922247 6.001124 13 H 4.877816 4.765457 2.438009 5.612862 5.936378 14 C 3.674875 5.304572 4.657862 2.637433 4.573023 15 H 4.599565 6.001104 4.922231 3.717362 5.559702 16 H 4.044372 5.936353 5.612841 2.437997 4.765452 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 H 1.079499 1.800072 0.000000 14 C 2.941033 2.697414 4.020465 0.000000 15 H 2.697409 2.077551 3.719456 1.079956 0.000000 16 H 4.020466 3.719461 5.099870 1.079500 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848825 -0.729102 0.005840 2 6 0 0.690542 -1.416207 0.008673 3 6 0 -0.620423 -0.743717 -0.000705 4 6 0 -0.620381 0.743739 0.000702 5 6 0 0.690605 1.416189 -0.008681 6 6 0 1.848859 0.729041 -0.005833 7 1 0 2.816105 -1.228674 0.011965 8 1 0 0.674959 -2.506094 0.017156 9 1 0 0.675054 2.506074 -0.017175 10 1 0 2.816162 1.228569 -0.011954 11 6 0 -1.750462 -1.470445 -0.011437 12 1 0 -2.740246 -1.038531 -0.020286 13 1 0 -1.762476 -2.549876 -0.012485 14 6 0 -1.750397 1.470499 0.011442 15 1 0 -2.740201 1.038624 0.020289 16 1 0 -1.762368 2.549932 0.012486 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179174 2.3558033 1.3601504 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672157051 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Reactant 1.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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904944183E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) (A) (A) (A) Virtual (A) (A) (A) (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 -- -1.08633 -1.00941 -0.98690 -0.89956 -0.83293 Alpha occ. eigenvalues -- -0.76412 -0.71657 -0.62562 -0.60219 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22058 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.853872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841793 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.843596 0.000000 0.000000 0.000000 14 C 0.000000 4.366011 0.000000 0.000000 15 H 0.000000 0.000000 0.841793 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.138147 2 C -0.169429 3 C 0.062112 4 C 0.062110 5 C -0.169426 6 C -0.138147 7 H 0.146128 8 H 0.150737 9 H 0.150737 10 H 0.146129 11 C -0.366012 12 H 0.158207 13 H 0.156404 14 C -0.366011 15 H 0.158207 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018692 3 C 0.062112 4 C 0.062110 5 C -0.018689 6 C 0.007981 11 C -0.051402 14 C -0.051401 APT charges: 1 1 C -0.153139 2 C -0.193720 3 C 0.072243 4 C 0.072236 5 C -0.193717 6 C -0.153140 7 H 0.178362 8 H 0.172884 9 H 0.172885 10 H 0.178363 11 C -0.463334 12 H 0.165549 13 H 0.221131 14 C -0.463330 15 H 0.165550 16 H 0.221129 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025223 2 C -0.020836 3 C 0.072243 4 C 0.072236 5 C -0.020832 6 C 0.025223 11 C -0.076654 14 C -0.076651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866672157051D+02 E-N=-3.231314535607D+02 KE=-2.480823691542D+01 Exact polarizability: 107.316 0.000 101.895 0.000 0.221 13.031 Approx polarizability: 84.765 0.000 65.478 0.000 0.069 8.427 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 --- -0.8183 -0.1651 -0.0188 0.4829 2.0349 2.4423 Low frequencies --- 6.3042 194.4212 337.1101 Diagonal vibrational polarizability: 2.7147819 2.6606971 10.8002570 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 -- 6.3042 194.4212 337.1101 Red. masses -- 3.1294 3.1733 2.5157 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.01 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 -0.01 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2996 410.8507 419.8631 Red. masses -- 2.0942 2.2763 2.9212 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.2923 2.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.00 -0.11 -0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 5 6 0.00 0.00 0.09 -0.01 0.00 -0.11 0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.01 -0.01 -0.45 -0.22 0.02 -0.03 9 1 0.00 0.00 0.10 -0.01 -0.01 -0.45 0.22 0.02 -0.03 10 1 0.00 0.00 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.01 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 0.01 13 1 0.00 0.00 -0.13 -0.02 0.01 -0.47 0.47 -0.05 -0.02 14 6 0.00 0.00 -0.03 0.00 0.01 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 16 1 0.00 0.00 0.13 0.02 0.01 -0.47 -0.47 -0.05 -0.02 7 8 9 A A A Frequencies -- 473.6022 553.9380 576.4568 Red. masses -- 4.7230 6.8452 1.0732 Frc consts -- 0.6242 1.2375 0.2101 IR Inten -- 0.4157 0.8622 12.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 -0.01 0.00 0.00 0.11 8 1 0.08 -0.11 0.02 0.04 0.33 0.01 0.00 0.00 0.25 9 1 -0.08 -0.11 0.02 0.04 -0.33 -0.01 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.01 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 0.40 0.00 -0.17 -0.03 0.02 0.00 0.00 0.48 13 1 -0.13 0.18 0.03 -0.16 -0.02 -0.02 0.00 0.00 -0.43 14 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 -0.20 0.40 0.00 -0.17 0.03 -0.02 0.00 0.00 0.48 16 1 0.13 0.18 0.03 -0.16 0.02 0.02 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9969 707.7305 805.4687 Red. masses -- 1.1191 2.6660 1.2641 Frc consts -- 0.2334 0.7868 0.4832 IR Inten -- 0.0015 0.0017 72.9592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.01 -0.01 -0.60 8 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 -0.01 -0.01 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6190 836.6691 895.7764 Red. masses -- 5.9728 3.4509 1.5249 Frc consts -- 2.3525 1.4233 0.7209 IR Inten -- 1.9980 0.7513 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.22 -0.01 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.01 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.01 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.22 -0.01 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.04 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.02 -0.26 0.15 -0.01 0.00 0.00 0.56 9 1 0.09 0.21 0.02 -0.26 -0.15 0.01 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.04 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.22 -0.23 -0.02 0.03 -0.11 0.00 0.00 0.00 -0.10 13 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 14 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.22 -0.23 -0.02 0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.5030 954.1719 958.9123 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9356 2.6772 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 -0.08 -0.16 0.01 0.00 -0.01 -0.42 8 1 0.05 -0.07 0.00 -0.11 0.08 -0.01 0.00 0.01 0.54 9 1 0.05 0.07 0.00 0.11 0.08 -0.01 0.00 0.01 0.54 10 1 0.08 -0.05 0.00 0.08 -0.16 0.01 0.00 -0.01 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.01 -0.10 13 1 0.43 0.04 0.00 -0.43 -0.04 0.00 -0.01 0.00 -0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.01 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.01 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7636 1029.2061 1036.7957 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0083 187.9301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.07 0.01 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.07 0.01 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1283 1163.6128 1194.5501 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3481 16.1375 3.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 13 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0566 1314.9734 1330.1223 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0115 7.3999 33.1690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6400 1378.1243 1414.9138 Red. masses -- 1.5154 1.7719 6.0124 Frc consts -- 1.6384 1.9827 7.0918 IR Inten -- 2.0699 4.0738 23.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 13 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7594 1748.5875 1748.6577 Red. masses -- 10.1085 9.7323 9.4675 Frc consts -- 17.5328 17.5324 17.0567 IR Inten -- 0.3040 1.3464 0.8849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.24 -0.14 0.00 2 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.37 0.31 0.00 0.30 0.17 0.00 4 6 -0.14 0.08 0.00 0.35 -0.30 0.00 -0.33 0.20 0.00 5 6 0.40 -0.18 0.00 0.07 -0.06 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.25 -0.15 0.00 7 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 8 1 -0.04 0.16 0.00 0.11 0.08 0.00 0.03 0.10 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.01 0.00 0.05 0.19 0.00 11 6 0.07 0.06 0.00 -0.32 -0.21 0.00 -0.27 -0.16 0.00 12 1 0.03 -0.01 0.00 -0.19 0.10 0.00 -0.16 0.09 0.00 13 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 14 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.18 0.00 15 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 16 1 0.01 -0.06 0.00 -0.02 0.18 0.00 -0.03 -0.18 0.00 34 35 36 A A A Frequencies -- 1766.0120 2726.9698 2727.0346 Red. masses -- 9.7946 1.0956 1.0941 Frc consts -- 17.9980 4.8004 4.7941 IR Inten -- 0.0366 42.8722 37.6141 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 8 1 0.10 -0.15 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 9 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 10 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 -0.10 0.04 0.00 -0.48 0.17 0.00 0.50 -0.18 0.00 13 1 0.02 -0.12 0.00 0.04 0.45 0.00 -0.04 -0.48 0.00 14 6 0.19 -0.12 0.00 0.04 0.05 0.00 0.03 0.05 0.00 15 1 0.10 0.04 0.00 -0.51 -0.18 0.00 -0.47 -0.17 0.00 16 1 -0.02 -0.12 0.00 0.04 -0.48 0.00 0.04 -0.45 0.00 37 38 39 A A A Frequencies -- 2744.9826 2748.5982 2755.6122 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4783 39.1706 98.3754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 10 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4300 2781.9111 2788.6808 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3761 238.8321 115.3327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.84138 766.083161326.86881 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00006 Z 0.00000 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21792 2.35580 1.36015 Zero-point vibrational energy 325783.9 (Joules/Mol) 77.86422 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.07 279.73 485.03 555.80 591.12 (Kelvin) 604.09 681.41 796.99 829.39 856.07 1018.27 1158.89 1176.37 1203.78 1288.82 1369.00 1372.84 1379.66 1415.41 1480.80 1491.72 1581.40 1674.18 1718.69 1824.45 1891.95 1913.75 1949.02 1982.81 2035.74 2468.59 2515.82 2515.93 2540.89 3923.50 3923.59 3949.41 3954.61 3964.71 3977.39 4002.54 4012.28 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090835 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.307 Vibration 1 0.593 1.987 8.928 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.924 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.165595D-41 -41.780953 -96.204200 Total V=0 0.196721D+16 15.293851 35.215393 Vib (Bot) 0.146836D-54 -54.833169 -126.258037 Vib (Bot) 1 0.328698D+02 1.516797 3.492553 Vib (Bot) 2 0.102774D+01 0.011885 0.027366 Vib (Bot) 3 0.551817D+00 -0.258205 -0.594538 Vib (Bot) 4 0.465973D+00 -0.331639 -0.763628 Vib (Bot) 5 0.430350D+00 -0.366178 -0.843157 Vib (Bot) 6 0.418250D+00 -0.378564 -0.871676 Vib (Bot) 7 0.355069D+00 -0.449687 -1.035443 Vib (Bot) 8 0.282232D+00 -0.549395 -1.265028 Vib (Bot) 9 0.265280D+00 -0.576295 -1.326969 Vib (Bot) 10 0.252249D+00 -0.598170 -1.377337 Vib (V=0) 0.174436D+03 2.241635 5.161555 Vib (V=0) 1 0.333736D+02 1.523403 3.507764 Vib (V=0) 2 0.164292D+01 0.215615 0.496473 Vib (V=0) 3 0.124465D+01 0.095047 0.218854 Vib (V=0) 4 0.118347D+01 0.073157 0.168451 Vib (V=0) 5 0.115970D+01 0.064345 0.148159 Vib (V=0) 6 0.115187D+01 0.061403 0.141386 Vib (V=0) 7 0.111325D+01 0.046592 0.107283 Vib (V=0) 8 0.107416D+01 0.031067 0.071535 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025317 0.058294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270283D+06 5.431818 12.507224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000678 -0.000000170 -0.000001127 2 6 -0.000000921 -0.000001926 0.000001952 3 6 -0.000003138 -0.000000396 -0.000003246 4 6 0.000005238 -0.000000234 0.000001510 5 6 0.000000016 0.000000829 -0.000002165 6 6 0.000000341 -0.000001613 0.000000231 7 1 0.000000119 0.000000054 0.000000094 8 1 0.000000062 0.000000195 0.000000337 9 1 -0.000000435 0.000000192 -0.000000140 10 1 0.000000041 -0.000000001 -0.000000191 11 6 -0.000002309 0.000003052 0.000003198 12 1 0.000001184 -0.000000116 -0.000000059 13 1 -0.000000289 0.000000009 -0.000000375 14 6 -0.000000375 -0.000000620 0.000000738 15 1 -0.000000946 0.000000516 -0.000000462 16 1 0.000000734 0.000000230 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005238 RMS 0.000001434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003551 RMS 0.000000941 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16555 Eigenvalues --- 0.18513 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39902 0.42609 0.66342 0.71790 Eigenvalues --- 0.75016 0.76601 Angle between quadratic step and forces= 85.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00812185 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81089 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53902 0.00000 0.00000 0.00001 0.00001 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00001 0.00001 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13218 0.00000 0.00000 0.00002 0.00001 2.13219 A5 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A6 2.03050 0.00000 0.00000 -0.00001 0.00000 2.03050 A7 2.04472 0.00000 0.00000 0.00005 0.00004 2.04476 A8 2.09614 0.00000 0.00000 -0.00003 -0.00003 2.09611 A9 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A10 2.04475 0.00000 0.00000 0.00003 0.00001 2.04476 A11 2.14230 0.00000 0.00000 0.00001 0.00002 2.14231 A12 2.09614 0.00000 0.00000 -0.00003 -0.00003 2.09611 A13 2.13217 0.00000 0.00000 0.00003 0.00002 2.13219 A14 2.03050 0.00000 0.00000 -0.00001 0.00000 2.03050 A15 2.12051 0.00000 0.00000 -0.00002 -0.00002 2.12049 A16 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A19 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 0.00078 0.00000 0.00000 -0.00057 -0.00057 0.00021 D2 3.14137 0.00000 0.00000 0.00016 0.00016 3.14153 D3 -3.14070 0.00000 0.00000 -0.00065 -0.00065 -3.14135 D4 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D5 0.00459 0.00000 0.00000 -0.00336 -0.00336 0.00123 D6 -3.13710 0.00000 0.00000 -0.00329 -0.00329 -3.14039 D7 -3.13710 0.00000 0.00000 -0.00328 -0.00328 -3.14039 D8 0.00439 0.00000 0.00000 -0.00322 -0.00322 0.00118 D9 -0.01082 0.00000 0.00000 0.00791 0.00791 -0.00291 D10 3.12956 0.00000 0.00000 0.00879 0.00879 3.13835 D11 3.13173 0.00000 0.00000 0.00721 0.00721 3.13895 D12 -0.01107 0.00000 0.00000 0.00809 0.00809 -0.00299 D13 0.01528 0.00000 0.00000 -0.01118 -0.01118 0.00410 D14 -3.12506 0.00000 0.00000 -0.01208 -0.01208 -3.13714 D15 -3.12506 0.00000 0.00000 -0.01208 -0.01208 -3.13714 D16 0.01778 0.00000 0.00000 -0.01298 -0.01298 0.00480 D17 -3.13980 0.00000 0.00000 -0.00130 -0.00130 -3.14110 D18 0.00137 0.00000 0.00000 -0.00099 -0.00099 0.00038 D19 0.00051 0.00000 0.00000 -0.00037 -0.00037 0.00014 D20 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D21 -0.01083 0.00000 0.00000 0.00793 0.00793 -0.00291 D22 3.13172 0.00000 0.00000 0.00723 0.00723 3.13895 D23 3.12954 0.00000 0.00000 0.00881 0.00881 3.13835 D24 -0.01109 0.00000 0.00000 0.00811 0.00811 -0.00299 D25 0.00050 0.00000 0.00000 -0.00036 -0.00036 0.00014 D26 -3.14150 0.00000 0.00000 -0.00007 -0.00007 -3.14157 D27 -3.13980 0.00000 0.00000 -0.00129 -0.00129 -3.14110 D28 0.00138 0.00000 0.00000 -0.00100 -0.00100 0.00038 D29 0.00080 0.00000 0.00000 -0.00059 -0.00059 0.00021 D30 -3.14069 0.00000 0.00000 -0.00066 -0.00066 -3.14135 D31 3.14138 0.00000 0.00000 0.00015 0.00015 3.14153 D32 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.022674 0.001800 NO RMS Displacement 0.008122 0.001200 NO Predicted change in Energy=-1.141720D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6782 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3151 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1648 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4959 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.154 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.1 -DE/DX = 0.0 ! ! A9 A(4,3,11) 122.746 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1554 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7445 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1644 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3391 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4964 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6776 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3153 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0071 -DE/DX = 0.0 ! ! A19 A(3,11,12) 123.6819 -DE/DX = 0.0 ! ! A20 A(3,11,13) 123.382 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9361 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3814 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0448 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9872 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9489 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2632 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7424 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7428 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2516 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6197 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.3107 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.4351 -DE/DX = 0.0 ! ! D12 D(8,2,3,11) -0.6345 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8756 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -179.0527 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) -179.0529 -DE/DX = 0.0 ! ! D16 D(11,3,4,14) 1.0189 -DE/DX = 0.0 ! ! D17 D(2,3,11,12) -179.8971 -DE/DX = 0.0 ! ! D18 D(2,3,11,13) 0.0787 -DE/DX = 0.0 ! ! D19 D(4,3,11,12) 0.0293 -DE/DX = 0.0 ! ! D20 D(4,3,11,13) -179.9949 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.6207 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.4343 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 179.3096 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -0.6355 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) 0.0288 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) -179.9946 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -179.8974 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) 0.0792 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0458 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9484 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.988 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8|KH1015|11-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.5751872937,-1.069208148,0.3174675531|C,-1.548 1697772,-1.3932272329,-0.4912266474|C,-0.5196431922,-0.4139048057,-0.8 83679765|C,-0.6648437354,0.9702768062,-0.358812106|C,-1.813655126,1.23 75820307,0.524218112|C,-2.7103607037,0.2844810902,0.8424173754|H,-3.33 33098121,-1.795133083,0.6064734488|H,-1.4340825266,-2.4008751551,-0.89 09733399|H,-1.9018813766,2.2536801422,0.9088288992|H,-3.5587706681,0.4 850392248,1.4945044648|C,0.4952085922,-0.7857987803,-1.6818073529|H,1. 2800809368,-0.1173791551,-2.0035082334|H,0.6105456302,-1.7870370695,-2 .0685071521|C,0.1971128132,1.9559117046,-0.6601224316|H,1.0561447787,1 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