Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3 .chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13352 1.42105 -0.00005 H 0.11664 2.50972 -0.00019 C 1.28353 0.73097 0.00001 H 2.25365 1.22319 -0.00001 C 1.28353 -0.73097 0.00004 H 2.25365 -1.22319 0.00009 C 0.13352 -1.42105 -0.00003 H 0.11664 -2.50972 -0.00012 C -1.21786 -0.77151 0. H -1.78275 -1.13551 0.88429 H -1.78268 -1.13543 -0.88451 C -1.21786 0.77151 0.00008 H -1.78263 1.13542 0.88449 H -1.7828 1.13552 -0.88431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 estimate D2E/DX2 ! ! R2 R(1,3) 1.3412 estimate D2E/DX2 ! ! R3 R(1,12) 1.4994 estimate D2E/DX2 ! ! R4 R(3,4) 1.0878 estimate D2E/DX2 ! ! R5 R(3,5) 1.4619 estimate D2E/DX2 ! ! R6 R(5,6) 1.0878 estimate D2E/DX2 ! ! R7 R(5,7) 1.3412 estimate D2E/DX2 ! ! R8 R(7,8) 1.0888 estimate D2E/DX2 ! ! R9 R(7,9) 1.4994 estimate D2E/DX2 ! ! R10 R(9,10) 1.1107 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1107 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.855 estimate D2E/DX2 ! ! A2 A(2,1,12) 114.783 estimate D2E/DX2 ! ! A3 A(3,1,12) 123.362 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.1309 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.9666 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.9025 estimate D2E/DX2 ! ! A7 A(3,5,6) 116.9025 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.9667 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.1308 estimate D2E/DX2 ! ! A10 A(5,7,8) 121.855 estimate D2E/DX2 ! ! A11 A(5,7,9) 123.3619 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.783 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.4477 estimate D2E/DX2 ! ! A14 A(7,9,11) 108.4424 estimate D2E/DX2 ! ! A15 A(7,9,12) 115.6714 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.5458 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1288 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1274 estimate D2E/DX2 ! ! A19 A(1,12,9) 115.6714 estimate D2E/DX2 ! ! A20 A(1,12,13) 108.4472 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.443 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.129 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1272 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.5458 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0041 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9934 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -179.995 estimate D2E/DX2 ! ! D4 D(12,1,3,5) 0.0075 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 179.9887 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -57.0815 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 57.0646 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -0.0122 estimate D2E/DX2 ! ! D9 D(3,1,12,13) 122.9176 estimate D2E/DX2 ! ! D10 D(3,1,12,14) -122.9363 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 179.9998 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 0.0025 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 0.0022 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -179.9952 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 179.9929 estimate D2E/DX2 ! ! D16 D(3,5,7,9) -0.0068 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.0043 estimate D2E/DX2 ! ! D18 D(6,5,7,9) 179.9959 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -122.9285 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 122.9254 estimate D2E/DX2 ! ! D21 D(5,7,9,12) 0.0014 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 57.0718 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -57.0743 estimate D2E/DX2 ! ! D24 D(8,7,9,12) -179.9983 estimate D2E/DX2 ! ! D25 D(7,9,12,1) 0.0075 estimate D2E/DX2 ! ! D26 D(7,9,12,13) -122.5617 estimate D2E/DX2 ! ! D27 D(7,9,12,14) 122.5697 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 122.5772 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.008 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -114.8606 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -122.5541 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 114.8767 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.008 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133521 1.421053 -0.000053 2 1 0 0.116640 2.509722 -0.000188 3 6 0 1.283533 0.730966 0.000005 4 1 0 2.253649 1.223186 -0.000014 5 6 0 1.283532 -0.730967 0.000043 6 1 0 2.253647 -1.223189 0.000087 7 6 0 0.133519 -1.421053 -0.000029 8 1 0 0.116637 -2.509722 -0.000117 9 6 0 -1.217862 -0.771507 -0.000002 10 1 0 -1.782754 -1.135512 0.884293 11 1 0 -1.782675 -1.135425 -0.884511 12 6 0 -1.217861 0.771509 0.000081 13 1 0 -1.782629 1.135424 0.884494 14 1 0 -1.782798 1.135518 -0.884310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088800 0.000000 3 C 1.341174 2.127349 0.000000 4 H 2.129341 2.494390 1.087844 0.000000 5 C 2.440024 3.444373 1.461933 2.181706 0.000000 6 H 3.389240 4.301328 2.181706 2.446375 1.087844 7 C 2.842106 3.930811 2.440024 3.389240 1.341174 8 H 3.930811 5.019444 3.444373 4.301328 2.127349 9 C 2.575569 3.542225 2.917945 4.003772 2.501722 10 H 3.315147 4.204490 3.697002 4.757941 3.216779 11 H 3.315065 4.204346 3.696947 4.757866 3.216776 12 C 1.499380 2.191410 2.501723 3.500770 2.917945 13 H 2.129704 2.505709 3.216715 4.132989 3.696892 14 H 2.129723 2.505588 3.216840 4.133107 3.697056 6 7 8 9 10 6 H 0.000000 7 C 2.129341 0.000000 8 H 2.494389 1.088800 0.000000 9 C 3.500770 1.499380 2.191410 0.000000 10 H 4.133043 2.129709 2.505658 1.110667 0.000000 11 H 4.133051 2.129716 2.505640 1.110768 1.768804 12 C 4.003772 2.575569 3.542226 1.543016 2.176618 13 H 4.757810 3.315053 4.204383 2.176621 2.270936 14 H 4.757998 3.315159 4.204453 2.176671 2.878460 11 12 13 14 11 H 0.000000 12 C 2.176675 0.000000 13 H 2.878565 1.110668 0.000000 14 H 2.270943 1.110767 1.768804 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133521 -1.421053 0.000053 2 1 0 0.116640 -2.509722 0.000188 3 6 0 1.283533 -0.730966 -0.000005 4 1 0 2.253649 -1.223185 0.000014 5 6 0 1.283532 0.730967 -0.000043 6 1 0 2.253647 1.223190 -0.000087 7 6 0 0.133519 1.421053 0.000029 8 1 0 0.116636 2.509722 0.000117 9 6 0 -1.217862 0.771507 0.000002 10 1 0 -1.782754 1.135512 -0.884293 11 1 0 -1.782675 1.135425 0.884511 12 6 0 -1.217861 -0.771509 -0.000081 13 1 0 -1.782629 -1.135424 -0.884494 14 1 0 -1.782798 -1.135518 0.884310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722162 4.9682031 2.5909814 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7416105456 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.72D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414651876 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18726 -10.18706 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17639 -0.82839 -0.73702 -0.73611 -0.61345 Alpha occ. eigenvalues -- -0.58555 -0.49855 -0.46647 -0.45188 -0.42137 Alpha occ. eigenvalues -- -0.40733 -0.38150 -0.36058 -0.32739 -0.31546 Alpha occ. eigenvalues -- -0.30255 -0.19968 Alpha virt. eigenvalues -- -0.01666 0.08818 0.10740 0.12552 0.12819 Alpha virt. eigenvalues -- 0.14602 0.16951 0.17171 0.19619 0.22988 Alpha virt. eigenvalues -- 0.23836 0.25383 0.27457 0.34757 0.45779 Alpha virt. eigenvalues -- 0.48647 0.52140 0.54061 0.54140 0.58370 Alpha virt. eigenvalues -- 0.59353 0.61490 0.63675 0.63746 0.64427 Alpha virt. eigenvalues -- 0.66770 0.68817 0.70409 0.70970 0.77011 Alpha virt. eigenvalues -- 0.83929 0.85191 0.85850 0.87688 0.87868 Alpha virt. eigenvalues -- 0.91415 0.91918 0.93713 0.93976 0.94542 Alpha virt. eigenvalues -- 0.97263 1.06362 1.12695 1.18853 1.20871 Alpha virt. eigenvalues -- 1.27109 1.33537 1.46678 1.48198 1.50697 Alpha virt. eigenvalues -- 1.51574 1.69787 1.71478 1.83459 1.84280 Alpha virt. eigenvalues -- 1.89280 1.89694 1.90813 1.99864 2.00996 Alpha virt. eigenvalues -- 2.02182 2.12399 2.16203 2.19615 2.21952 Alpha virt. eigenvalues -- 2.23204 2.33598 2.35573 2.43099 2.49052 Alpha virt. eigenvalues -- 2.55433 2.59669 2.64336 2.66750 2.69595 Alpha virt. eigenvalues -- 2.73216 2.98687 3.23273 4.08393 4.16663 Alpha virt. eigenvalues -- 4.17504 4.34744 4.40411 4.67653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898949 0.360681 0.676766 -0.050653 -0.030302 0.006530 2 H 0.360681 0.609808 -0.036463 -0.008049 0.005687 -0.000159 3 C 0.676766 -0.036463 4.828379 0.362340 0.418280 -0.049924 4 H -0.050653 -0.008049 0.362340 0.619383 -0.049924 -0.006464 5 C -0.030302 0.005687 0.418280 -0.049924 4.828380 0.362340 6 H 0.006530 -0.000159 -0.049924 -0.006464 0.362340 0.619383 7 C -0.030844 0.000072 -0.030302 0.006530 0.676766 -0.050653 8 H 0.000072 0.000009 0.005687 -0.000159 -0.036463 -0.008049 9 C -0.028208 0.004691 -0.032914 -0.000127 -0.022864 0.006552 10 H 0.001832 -0.000147 0.001465 0.000013 -0.001664 -0.000172 11 H 0.001831 -0.000147 0.001465 0.000013 -0.001665 -0.000172 12 C 0.372942 -0.056663 -0.022864 0.006552 -0.032914 -0.000127 13 H -0.034363 -0.000772 -0.001667 -0.000172 0.001465 0.000013 14 H -0.034364 -0.000774 -0.001663 -0.000172 0.001465 0.000013 7 8 9 10 11 12 1 C -0.030844 0.000072 -0.028208 0.001832 0.001831 0.372942 2 H 0.000072 0.000009 0.004691 -0.000147 -0.000147 -0.056663 3 C -0.030302 0.005687 -0.032914 0.001465 0.001465 -0.022864 4 H 0.006530 -0.000159 -0.000127 0.000013 0.000013 0.006552 5 C 0.676766 -0.036463 -0.022864 -0.001664 -0.001665 -0.032914 6 H -0.050653 -0.008049 0.006552 -0.000172 -0.000172 -0.000127 7 C 4.898949 0.360681 0.372942 -0.034360 -0.034366 -0.028208 8 H 0.360681 0.609808 -0.056663 -0.000774 -0.000773 0.004691 9 C 0.372942 -0.056663 5.056989 0.366106 0.366091 0.338835 10 H -0.034360 -0.000774 0.366106 0.601895 -0.039857 -0.032473 11 H -0.034366 -0.000773 0.366091 -0.039857 0.601946 -0.032471 12 C -0.028208 0.004691 0.338835 -0.032473 -0.032471 5.056990 13 H 0.001831 -0.000147 -0.032473 -0.013122 0.004831 0.366105 14 H 0.001832 -0.000147 -0.032470 0.004830 -0.013126 0.366092 13 14 1 C -0.034363 -0.034364 2 H -0.000772 -0.000774 3 C -0.001667 -0.001663 4 H -0.000172 -0.000172 5 C 0.001465 0.001465 6 H 0.000013 0.000013 7 C 0.001831 0.001832 8 H -0.000147 -0.000147 9 C -0.032473 -0.032470 10 H -0.013122 0.004830 11 H 0.004831 -0.013126 12 C 0.366105 0.366092 13 H 0.601897 -0.039857 14 H -0.039857 0.601943 Mulliken charges: 1 1 C -0.110871 2 H 0.122227 3 C -0.118586 4 H 0.120890 5 C -0.118586 6 H 0.120890 7 C -0.110871 8 H 0.122227 9 C -0.306487 10 H 0.146428 11 H 0.146400 12 C -0.306487 13 H 0.146430 14 H 0.146398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011356 3 C 0.002304 5 C 0.002303 7 C 0.011356 9 C -0.013660 12 C -0.013660 Electronic spatial extent (au): = 516.7475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5306 Y= 0.0000 Z= -0.0001 Tot= 0.5306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1420 YY= -34.7917 ZZ= -38.4769 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6615 YY= 1.0118 ZZ= -2.6734 XY= 0.0000 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9007 YYY= 0.0000 ZZZ= -0.0005 XYY= -0.3502 XXY= 0.0000 XXZ= -0.0010 XZZ= -3.8355 YZZ= 0.0000 YYZ= 0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5790 YYYY= -304.9046 ZZZZ= -53.5350 XXXY= 0.0000 XXXZ= 0.0012 YYYX= 0.0000 YYYZ= -0.0009 ZZZX= 0.0009 ZZZY= 0.0004 XXYY= -106.9564 XXZZ= -64.0708 YYZZ= -66.4511 XXYZ= -0.0008 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 2.177416105456D+02 E-N=-9.752816366233D+02 KE= 2.310804451237D+02 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 0.004542217 0.004997226 0.000004412 2 1 0.003629865 0.000226576 0.000002911 3 6 -0.001235705 0.002624358 0.000000742 4 1 -0.001856177 0.003016771 -0.000002564 5 6 -0.001235989 -0.002624738 0.000000978 6 1 -0.001856143 -0.003016679 -0.000002729 7 6 0.004542588 -0.004996880 0.000007188 8 1 0.003629834 -0.000226556 0.000002814 9 6 -0.010542803 -0.005833599 -0.000055399 10 1 0.002719881 -0.000096016 -0.006758618 11 1 0.002742616 -0.000078076 0.006804949 12 6 -0.010542903 0.005833528 -0.000051713 13 1 0.002719268 0.000096698 -0.006758322 14 1 0.002743450 0.000077386 0.006805349 ------------------------------------------------------------------- Cartesian Forces: Max 0.010542903 RMS 0.003975523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010990327 RMS 0.002911334 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02381 0.03478 0.03527 0.05372 Eigenvalues --- 0.05660 0.09919 0.09928 0.10065 0.12545 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27831 0.31390 0.32191 Eigenvalues --- 0.32519 0.32519 0.32529 0.32530 0.34952 Eigenvalues --- 0.34952 0.35063 0.35063 0.35951 0.54231 Eigenvalues --- 0.55980 RFO step: Lambda=-2.48929669D-03 EMin= 4.45156001D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02001246 RMS(Int)= 0.00018981 Iteration 2 RMS(Cart)= 0.00018234 RMS(Int)= 0.00002978 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 0.00017 0.00000 0.00048 0.00048 2.05802 R2 2.53445 -0.00253 0.00000 -0.00439 -0.00439 2.53006 R3 2.83342 0.00674 0.00000 0.02057 0.02057 2.85399 R4 2.05573 -0.00029 0.00000 -0.00082 -0.00082 2.05491 R5 2.76265 0.00588 0.00000 0.01599 0.01599 2.77865 R6 2.05573 -0.00029 0.00000 -0.00082 -0.00082 2.05491 R7 2.53445 -0.00253 0.00000 -0.00439 -0.00439 2.53006 R8 2.05753 0.00017 0.00000 0.00048 0.00048 2.05802 R9 2.83342 0.00674 0.00000 0.02057 0.02057 2.85399 R10 2.09886 -0.00673 0.00000 -0.02054 -0.02054 2.07831 R11 2.09905 -0.00679 0.00000 -0.02071 -0.02071 2.07833 R12 2.91588 0.01099 0.00000 0.03846 0.03845 2.95433 R13 2.09886 -0.00673 0.00000 -0.02054 -0.02054 2.07832 R14 2.09905 -0.00679 0.00000 -0.02072 -0.02072 2.07833 A1 2.12677 -0.00319 0.00000 -0.01994 -0.01994 2.10683 A2 2.00334 0.00428 0.00000 0.02606 0.02606 2.02940 A3 2.15307 -0.00109 0.00000 -0.00612 -0.00612 2.14695 A4 2.13159 -0.00464 0.00000 -0.02635 -0.02636 2.10523 A5 2.11127 0.00202 0.00000 0.00805 0.00805 2.11932 A6 2.04033 0.00262 0.00000 0.01831 0.01830 2.05864 A7 2.04033 0.00262 0.00000 0.01831 0.01830 2.05864 A8 2.11127 0.00202 0.00000 0.00805 0.00805 2.11932 A9 2.13158 -0.00464 0.00000 -0.02635 -0.02636 2.10523 A10 2.12677 -0.00319 0.00000 -0.01994 -0.01994 2.10683 A11 2.15307 -0.00109 0.00000 -0.00612 -0.00612 2.14695 A12 2.00334 0.00428 0.00000 0.02606 0.02606 2.02940 A13 1.89277 -0.00056 0.00000 -0.00537 -0.00541 1.88736 A14 1.89268 -0.00055 0.00000 -0.00529 -0.00532 1.88736 A15 2.01885 -0.00093 0.00000 -0.00193 -0.00193 2.01691 A16 1.84212 -0.00172 0.00000 -0.02248 -0.02262 1.81951 A17 1.90466 0.00182 0.00000 0.01631 0.01630 1.92095 A18 1.90463 0.00182 0.00000 0.01636 0.01635 1.92098 A19 2.01885 -0.00093 0.00000 -0.00193 -0.00193 2.01691 A20 1.89276 -0.00056 0.00000 -0.00537 -0.00541 1.88735 A21 1.89269 -0.00055 0.00000 -0.00529 -0.00532 1.88736 A22 1.90466 0.00182 0.00000 0.01631 0.01630 1.92096 A23 1.90463 0.00182 0.00000 0.01635 0.01635 1.92097 A24 1.84212 -0.00172 0.00000 -0.02248 -0.02262 1.81951 D1 0.00007 0.00000 0.00000 -0.00006 -0.00007 0.00001 D2 -3.14148 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D3 -3.14150 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D4 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D5 3.14139 0.00000 0.00000 0.00006 0.00006 3.14146 D6 -0.99626 0.00129 0.00000 0.01593 0.01588 -0.98038 D7 0.99597 -0.00129 0.00000 -0.01593 -0.01589 0.98008 D8 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D9 2.14532 0.00129 0.00000 0.01594 0.01589 2.16121 D10 -2.14564 -0.00129 0.00000 -0.01592 -0.01587 -2.16152 D11 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D13 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D14 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D15 3.14147 0.00000 0.00000 0.00006 0.00006 3.14153 D16 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D17 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D18 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14156 D19 -2.14551 -0.00129 0.00000 -0.01599 -0.01594 -2.16145 D20 2.14545 0.00129 0.00000 0.01587 0.01583 2.16128 D21 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D22 0.99609 -0.00129 0.00000 -0.01595 -0.01590 0.98019 D23 -0.99614 0.00129 0.00000 0.01591 0.01587 -0.98027 D24 -3.14156 0.00000 0.00000 -0.00009 -0.00008 3.14154 D25 0.00013 0.00000 0.00000 0.00004 0.00004 0.00017 D26 -2.13911 -0.00003 0.00000 -0.00439 -0.00438 -2.14349 D27 2.13924 0.00004 0.00000 0.00461 0.00460 2.14384 D28 2.13938 0.00003 0.00000 0.00446 0.00445 2.14383 D29 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D30 -2.00470 0.00007 0.00000 0.00904 0.00901 -1.99568 D31 -2.13897 -0.00004 0.00000 -0.00454 -0.00453 -2.14350 D32 2.00498 -0.00007 0.00000 -0.00897 -0.00895 1.99603 D33 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.010990 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.062372 0.001800 NO RMS Displacement 0.019984 0.001200 NO Predicted change in Energy=-1.260118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136045 1.433310 -0.000039 2 1 0 0.149646 2.522281 -0.000104 3 6 0 1.278481 0.735197 -0.000023 4 1 0 2.239040 1.244888 -0.000068 5 6 0 1.278480 -0.735198 0.000032 6 1 0 2.239039 -1.244890 0.000058 7 6 0 0.136043 -1.433310 0.000006 8 1 0 0.149643 -2.522281 -0.000009 9 6 0 -1.226410 -0.781682 -0.000066 10 1 0 -1.786442 -1.159018 0.867998 11 1 0 -1.786309 -1.158938 -0.868263 12 6 0 -1.226409 0.781683 0.000034 13 1 0 -1.786290 1.158917 0.868242 14 1 0 -1.786457 1.159044 -0.868018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 C 1.338851 2.113750 0.000000 4 H 2.111420 2.448939 1.087409 0.000000 5 C 2.451038 3.447526 1.470396 2.200777 0.000000 6 H 3.405193 4.307800 2.200777 2.489778 1.087409 7 C 2.866620 3.955614 2.451038 3.405193 1.338851 8 H 3.955614 5.044562 3.447526 4.307800 2.113749 9 C 2.600476 3.579064 2.928379 4.014515 2.505322 10 H 3.342097 4.249000 3.706111 4.768313 3.213523 11 H 3.342006 4.248881 3.706012 4.768184 3.213475 12 C 1.510265 2.218830 2.505322 3.496270 2.928379 13 H 2.127105 2.522030 3.213447 4.118815 3.705979 14 H 2.127117 2.521941 3.213551 4.118900 3.706145 6 7 8 9 10 6 H 0.000000 7 C 2.111419 0.000000 8 H 2.448939 1.089056 0.000000 9 C 3.496270 1.510265 2.218830 0.000000 10 H 4.118882 2.127109 2.521972 1.099797 0.000000 11 H 4.118834 2.127112 2.521999 1.099806 1.736261 12 C 4.014515 2.600476 3.579064 1.563365 2.198481 13 H 4.768155 3.341982 4.248872 2.198488 2.317935 14 H 4.768341 3.342121 4.249009 2.198502 2.896061 11 12 13 14 11 H 0.000000 12 C 2.198508 0.000000 13 H 2.896188 1.099799 0.000000 14 H 2.317982 1.099804 1.736261 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138561 -1.433310 0.000028 2 1 0 0.152161 -2.522281 0.000093 3 6 0 1.280997 -0.735198 0.000011 4 1 0 2.241556 -1.244890 0.000056 5 6 0 1.280998 0.735197 -0.000044 6 1 0 2.241557 1.244888 -0.000069 7 6 0 0.138562 1.433310 -0.000017 8 1 0 0.152162 2.522281 -0.000002 9 6 0 -1.223893 0.781683 0.000055 10 1 0 -1.783923 1.159020 -0.868009 11 1 0 -1.783790 1.158940 0.868252 12 6 0 -1.223893 -0.781682 -0.000045 13 1 0 -1.783774 -1.158915 -0.868254 14 1 0 -1.783941 -1.159042 0.868007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868470 4.9660562 2.5649502 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9982946227 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000004 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415831521 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0102 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 -0.000601140 -0.000253054 -0.000001614 2 1 0.000573114 -0.000276175 0.000000767 3 6 0.000890835 -0.002138335 0.000000010 4 1 -0.000134313 0.000495523 0.000000234 5 6 0.000890812 0.002138299 -0.000001046 6 1 -0.000134304 -0.000495493 0.000000435 7 6 -0.000601151 0.000253092 -0.000000935 8 1 0.000573098 0.000276159 0.000001331 9 6 -0.000817098 0.000338885 -0.000003090 10 1 0.000042641 0.000814424 0.000220142 11 1 0.000045996 0.000817328 -0.000217311 12 6 -0.000817128 -0.000338900 -0.000002525 13 1 0.000043435 -0.000814566 0.000220532 14 1 0.000045203 -0.000817188 -0.000216930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138335 RMS 0.000642656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237414 RMS 0.000502382 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.26D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4484D-01 Trust test= 9.36D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02016 Eigenvalues --- 0.02033 0.02364 0.03431 0.03487 0.05293 Eigenvalues --- 0.05670 0.09993 0.10118 0.10656 0.12560 Eigenvalues --- 0.14597 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22152 0.29359 0.30955 0.31404 Eigenvalues --- 0.32519 0.32524 0.32529 0.32578 0.34952 Eigenvalues --- 0.34962 0.35063 0.35067 0.37547 0.54289 Eigenvalues --- 0.56209 RFO step: Lambda=-8.04528636D-05 EMin= 4.43890890D-03 Quartic linear search produced a step of -0.04657. Iteration 1 RMS(Cart)= 0.00401847 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R2 2.53006 0.00051 0.00020 0.00045 0.00066 2.53072 R3 2.85399 0.00054 -0.00096 0.00329 0.00233 2.85632 R4 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R5 2.77865 -0.00191 -0.00074 -0.00383 -0.00458 2.77407 R6 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R7 2.53006 0.00051 0.00020 0.00045 0.00066 2.53072 R8 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R9 2.85399 0.00054 -0.00096 0.00329 0.00233 2.85632 R10 2.07831 -0.00013 0.00096 -0.00199 -0.00104 2.07728 R11 2.07833 -0.00013 0.00096 -0.00202 -0.00106 2.07727 R12 2.95433 -0.00224 -0.00179 -0.00432 -0.00611 2.94822 R13 2.07832 -0.00013 0.00096 -0.00199 -0.00104 2.07728 R14 2.07833 -0.00013 0.00096 -0.00202 -0.00106 2.07727 A1 2.10683 -0.00090 0.00093 -0.00656 -0.00563 2.10120 A2 2.02940 0.00029 -0.00121 0.00414 0.00293 2.03233 A3 2.14695 0.00061 0.00028 0.00242 0.00270 2.14966 A4 2.10523 -0.00033 0.00123 -0.00427 -0.00304 2.10219 A5 2.11932 -0.00038 -0.00037 -0.00112 -0.00149 2.11783 A6 2.05864 0.00070 -0.00085 0.00539 0.00453 2.06317 A7 2.05864 0.00070 -0.00085 0.00539 0.00453 2.06317 A8 2.11932 -0.00038 -0.00037 -0.00112 -0.00149 2.11783 A9 2.10523 -0.00033 0.00123 -0.00427 -0.00304 2.10219 A10 2.10683 -0.00090 0.00093 -0.00656 -0.00563 2.10120 A11 2.14695 0.00061 0.00028 0.00242 0.00270 2.14966 A12 2.02940 0.00029 -0.00121 0.00414 0.00293 2.03233 A13 1.88736 0.00048 0.00025 0.00322 0.00346 1.89082 A14 1.88736 0.00048 0.00025 0.00322 0.00346 1.89082 A15 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01570 A16 1.81951 0.00037 0.00105 0.00334 0.00438 1.82388 A17 1.92095 -0.00050 -0.00076 -0.00389 -0.00465 1.91630 A18 1.92098 -0.00050 -0.00076 -0.00390 -0.00466 1.91632 A19 2.01691 -0.00024 0.00009 -0.00130 -0.00121 2.01570 A20 1.88735 0.00048 0.00025 0.00321 0.00346 1.89081 A21 1.88736 0.00048 0.00025 0.00322 0.00346 1.89083 A22 1.92096 -0.00050 -0.00076 -0.00389 -0.00465 1.91631 A23 1.92097 -0.00050 -0.00076 -0.00390 -0.00466 1.91631 A24 1.81951 0.00037 0.00105 0.00334 0.00438 1.82388 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D3 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D4 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 D5 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D6 -0.98038 -0.00045 -0.00074 -0.00350 -0.00425 -0.98463 D7 0.98008 0.00045 0.00074 0.00352 0.00426 0.98434 D8 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D9 2.16121 -0.00045 -0.00074 -0.00353 -0.00428 2.15693 D10 -2.16152 0.00045 0.00074 0.00349 0.00423 -2.15728 D11 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D12 0.00005 0.00000 0.00000 0.00001 0.00001 0.00007 D13 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D14 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D15 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D16 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D17 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D19 -2.16145 0.00045 0.00074 0.00346 0.00421 -2.15724 D20 2.16128 -0.00045 -0.00074 -0.00356 -0.00431 2.15697 D21 -0.00010 0.00000 0.00001 -0.00005 -0.00004 -0.00014 D22 0.98019 0.00045 0.00074 0.00345 0.00419 0.98438 D23 -0.98027 -0.00045 -0.00074 -0.00357 -0.00432 -0.98459 D24 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D25 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 D26 -2.14349 -0.00006 0.00020 -0.00014 0.00006 -2.14342 D27 2.14384 0.00006 -0.00021 0.00024 0.00003 2.14387 D28 2.14383 0.00006 -0.00021 0.00024 0.00004 2.14386 D29 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 D30 -1.99568 0.00012 -0.00042 0.00044 0.00002 -1.99567 D31 -2.14350 -0.00006 0.00021 -0.00014 0.00007 -2.14343 D32 1.99603 -0.00012 0.00042 -0.00033 0.00009 1.99611 D33 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.012541 0.001800 NO RMS Displacement 0.004018 0.001200 NO Predicted change in Energy=-4.304797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136333 1.430574 -0.000055 2 1 0 0.154434 2.519100 -0.000102 3 6 0 1.280107 0.733985 -0.000046 4 1 0 2.238477 1.248096 -0.000089 5 6 0 1.280106 -0.733987 0.000028 6 1 0 2.238476 -1.248099 0.000078 7 6 0 0.136331 -1.430574 0.000012 8 1 0 0.154431 -2.519100 0.000037 9 6 0 -1.228025 -0.780066 -0.000081 10 1 0 -1.788730 -1.152421 0.869003 11 1 0 -1.788545 -1.152302 -0.869334 12 6 0 -1.228024 0.780068 0.000043 13 1 0 -1.788534 1.152295 0.869310 14 1 0 -1.788738 1.152433 -0.869026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088676 0.000000 3 C 1.339199 2.110396 0.000000 4 H 2.110050 2.441041 1.087559 0.000000 5 C 2.448171 3.442340 1.467972 2.201620 0.000000 6 H 3.405040 4.305231 2.201620 2.496196 1.087559 7 C 2.861148 3.949715 2.448171 3.405040 1.339199 8 H 3.949715 5.038199 3.442340 4.305231 2.110396 9 C 2.597769 3.577106 2.929689 4.016227 2.508554 10 H 3.336615 4.243972 3.705609 4.768250 3.216824 11 H 3.336472 4.243809 3.705450 4.768061 3.216737 12 C 1.511499 2.221582 2.508554 3.497954 2.929689 13 H 2.130340 2.529656 3.216724 4.120904 3.705436 14 H 2.130346 2.529571 3.216837 4.121004 3.705623 6 7 8 9 10 6 H 0.000000 7 C 2.110050 0.000000 8 H 2.441041 1.088676 0.000000 9 C 3.497954 1.511499 2.221582 0.000000 10 H 4.120992 2.130346 2.529583 1.099247 0.000000 11 H 4.120916 2.130339 2.529644 1.099246 1.738337 12 C 4.016227 2.597769 3.577106 1.560133 2.191802 13 H 4.768046 3.336465 4.243806 2.191809 2.304717 14 H 4.768265 3.336622 4.243976 2.191807 2.886711 11 12 13 14 11 H 0.000000 12 C 2.191814 0.000000 13 H 2.886875 1.099249 0.000000 14 H 2.304734 1.099244 1.738337 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138782 -1.430574 0.000039 2 1 0 0.156883 -2.519100 0.000086 3 6 0 1.282556 -0.733986 0.000029 4 1 0 2.240926 -1.248097 0.000073 5 6 0 1.282555 0.733986 -0.000044 6 1 0 2.240925 1.248098 -0.000094 7 6 0 0.138781 1.430574 -0.000029 8 1 0 0.156881 2.519100 -0.000053 9 6 0 -1.225576 0.780066 0.000064 10 1 0 -1.786281 1.152422 -0.869019 11 1 0 -1.786095 1.152302 0.869318 12 6 0 -1.225575 -0.780067 -0.000059 13 1 0 -1.786085 -1.152294 -0.869326 14 1 0 -1.786290 -1.152432 0.869010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047203 4.9546525 2.5668031 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0648085733 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415876410 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0102 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 -0.000742218 0.000106079 -0.000000206 2 1 0.000090850 0.000018810 -0.000000117 3 6 0.000388077 -0.000819842 0.000000322 4 1 -0.000105101 0.000182843 -0.000000214 5 6 0.000388078 0.000819836 -0.000000554 6 1 -0.000105098 -0.000182839 0.000000022 7 6 -0.000742225 -0.000106076 0.000000514 8 1 0.000090847 -0.000018813 0.000000562 9 6 0.000234189 -0.000280903 0.000001236 10 1 0.000067139 -0.000031723 0.000181990 11 1 0.000067073 -0.000031616 -0.000184484 12 6 0.000234181 0.000280904 0.000001574 13 1 0.000067959 0.000031650 0.000182916 14 1 0.000066249 0.000031688 -0.000183561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819842 RMS 0.000280296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400898 RMS 0.000125717 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -4.49D-05 DEPred=-4.30D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.7995D-01 7.0721D-02 Trust test= 1.04D+00 RLast= 2.36D-02 DXMaxT set to 3.45D-01 ITU= 1 1 0 Eigenvalues --- 0.00444 0.01282 0.01445 0.01649 0.02010 Eigenvalues --- 0.02035 0.02361 0.03447 0.03501 0.05319 Eigenvalues --- 0.05468 0.09957 0.10096 0.10729 0.12546 Eigenvalues --- 0.13164 0.16000 0.16000 0.16088 0.21932 Eigenvalues --- 0.22000 0.22295 0.29862 0.31399 0.32344 Eigenvalues --- 0.32519 0.32524 0.32529 0.34377 0.34952 Eigenvalues --- 0.35041 0.35063 0.35235 0.36318 0.54278 Eigenvalues --- 0.55810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22616733D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04427 -0.04427 Iteration 1 RMS(Cart)= 0.00075086 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R2 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R3 2.85632 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R4 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R5 2.77407 -0.00040 -0.00020 -0.00118 -0.00139 2.77268 R6 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R7 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R8 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R9 2.85632 -0.00038 0.00010 -0.00110 -0.00100 2.85532 R10 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07753 R11 2.07727 0.00012 -0.00005 0.00031 0.00026 2.07753 R12 2.94822 0.00023 -0.00027 0.00095 0.00068 2.94891 R13 2.07728 0.00012 -0.00005 0.00030 0.00026 2.07754 R14 2.07727 0.00012 -0.00005 0.00031 0.00026 2.07753 A1 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A2 2.03233 0.00010 0.00013 0.00071 0.00084 2.03317 A3 2.14966 -0.00001 0.00012 0.00007 0.00019 2.14984 A4 2.10219 -0.00022 -0.00013 -0.00155 -0.00169 2.10050 A5 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A6 2.06317 0.00022 0.00020 0.00154 0.00174 2.06491 A7 2.06317 0.00022 0.00020 0.00154 0.00174 2.06491 A8 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A9 2.10219 -0.00022 -0.00013 -0.00155 -0.00169 2.10050 A10 2.10120 -0.00009 -0.00025 -0.00078 -0.00103 2.10017 A11 2.14966 -0.00001 0.00012 0.00007 0.00019 2.14984 A12 2.03233 0.00010 0.00013 0.00071 0.00084 2.03317 A13 1.89082 -0.00006 0.00015 -0.00078 -0.00063 1.89019 A14 1.89082 -0.00006 0.00015 -0.00079 -0.00063 1.89018 A15 2.01570 0.00001 -0.00005 -0.00008 -0.00014 2.01556 A16 1.82388 0.00008 0.00019 0.00154 0.00174 1.82562 A17 1.91630 0.00001 -0.00021 0.00013 -0.00007 1.91623 A18 1.91632 0.00001 -0.00021 0.00013 -0.00008 1.91625 A19 2.01570 0.00001 -0.00005 -0.00008 -0.00014 2.01556 A20 1.89081 -0.00006 0.00015 -0.00079 -0.00064 1.89018 A21 1.89083 -0.00006 0.00015 -0.00078 -0.00063 1.89020 A22 1.91631 0.00001 -0.00021 0.00014 -0.00007 1.91624 A23 1.91631 0.00001 -0.00021 0.00013 -0.00008 1.91623 A24 1.82388 0.00008 0.00019 0.00154 0.00174 1.82562 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14158 0.00000 0.00000 -0.00001 -0.00002 3.14157 D3 -3.14156 0.00000 0.00000 0.00000 0.00001 -3.14156 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D5 3.14146 0.00000 0.00000 -0.00004 -0.00004 3.14142 D6 -0.98463 -0.00002 -0.00019 -0.00054 -0.00073 -0.98535 D7 0.98434 0.00002 0.00019 0.00048 0.00067 0.98501 D8 -0.00017 0.00000 0.00000 -0.00004 -0.00005 -0.00022 D9 2.15693 -0.00002 -0.00019 -0.00055 -0.00074 2.15619 D10 -2.15728 0.00002 0.00019 0.00047 0.00066 -2.15663 D11 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14152 D12 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D13 0.00004 0.00000 0.00000 0.00001 0.00001 0.00006 D14 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D15 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D19 -2.15724 0.00002 0.00019 0.00044 0.00063 -2.15661 D20 2.15697 -0.00002 -0.00019 -0.00057 -0.00076 2.15621 D21 -0.00014 0.00000 0.00000 -0.00006 -0.00006 -0.00021 D22 0.98438 0.00002 0.00019 0.00046 0.00064 0.98502 D23 -0.98459 -0.00002 -0.00019 -0.00056 -0.00075 -0.98534 D24 3.14148 0.00000 0.00000 -0.00005 -0.00005 3.14143 D25 0.00022 0.00000 0.00000 0.00007 0.00008 0.00029 D26 -2.14342 0.00006 0.00000 0.00107 0.00108 -2.14235 D27 2.14387 -0.00006 0.00000 -0.00093 -0.00093 2.14295 D28 2.14386 -0.00006 0.00000 -0.00092 -0.00092 2.14294 D29 0.00022 0.00000 0.00000 0.00008 0.00008 0.00030 D30 -1.99567 -0.00011 0.00000 -0.00192 -0.00192 -1.99759 D31 -2.14343 0.00006 0.00000 0.00108 0.00108 -2.14235 D32 1.99611 0.00011 0.00000 0.00208 0.00208 1.99820 D33 0.00022 0.00000 0.00000 0.00008 0.00008 0.00030 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-2.566985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135820 1.430340 -0.000069 2 1 0 0.154990 2.518858 -0.000125 3 6 0 1.279934 0.733619 -0.000065 4 1 0 2.237409 1.249392 -0.000128 5 6 0 1.279933 -0.733620 0.000040 6 1 0 2.237407 -1.249394 0.000106 7 6 0 0.135818 -1.430340 0.000033 8 1 0 0.154987 -2.518858 0.000081 9 6 0 -1.228150 -0.780247 -0.000098 10 1 0 -1.788106 -1.152595 0.869642 11 1 0 -1.787846 -1.152429 -0.870078 12 6 0 -1.228149 0.780248 0.000063 13 1 0 -1.787840 1.152430 0.870048 14 1 0 -1.788108 1.152599 -0.869672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088687 0.000000 3 C 1.339559 2.110113 0.000000 4 H 2.109364 2.438854 1.087556 0.000000 5 C 2.447799 3.441527 1.467239 2.202066 0.000000 6 H 3.405531 4.305367 2.202066 2.498786 1.087556 7 C 2.860680 3.949244 2.447799 3.405531 1.339559 8 H 3.949244 5.037716 3.441527 4.305367 2.110113 9 C 2.597519 3.577313 2.929552 4.016158 2.508517 10 H 3.336081 4.244017 3.705005 4.767683 3.216304 11 H 3.335881 4.243793 3.704778 4.767414 3.216174 12 C 1.510970 2.221674 2.508517 3.497168 2.929552 13 H 2.129508 2.529608 3.216168 4.119373 3.704772 14 H 2.129519 2.529507 3.216310 4.119498 3.705010 6 7 8 9 10 6 H 0.000000 7 C 2.109364 0.000000 8 H 2.438854 1.088687 0.000000 9 C 3.497168 1.510970 2.221674 0.000000 10 H 4.119492 2.129517 2.529510 1.099382 0.000000 11 H 4.119379 2.129509 2.529605 1.099384 1.739720 12 C 4.016158 2.597519 3.577313 1.560495 2.192168 13 H 4.767407 3.335879 4.243792 2.192178 2.305025 14 H 4.767689 3.336083 4.244018 2.192169 2.887755 11 12 13 14 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.887977 1.099385 0.000000 14 H 2.305029 1.099381 1.739720 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138452 -1.430340 0.000053 2 1 0 0.157622 -2.518858 0.000109 3 6 0 1.282567 -0.733619 0.000049 4 1 0 2.240041 -1.249393 0.000112 5 6 0 1.282567 0.733620 -0.000056 6 1 0 2.240041 1.249393 -0.000122 7 6 0 0.138452 1.430340 -0.000049 8 1 0 0.157622 2.518858 -0.000097 9 6 0 -1.225516 0.780247 0.000082 10 1 0 -1.785472 1.152596 -0.869658 11 1 0 -1.785212 1.152430 0.870062 12 6 0 -1.225516 -0.780248 -0.000079 13 1 0 -1.785207 -1.152429 -0.870063 14 1 0 -1.785476 -1.152598 0.869656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053113 4.9556067 2.5673411 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782571934 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415879300 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0102 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 -0.000137384 -0.000003509 -0.000000589 2 1 0.000002338 0.000012325 -0.000000374 3 6 0.000095561 -0.000171475 0.000000524 4 1 -0.000021673 0.000033696 -0.000000173 5 6 0.000095564 0.000171475 -0.000000685 6 1 -0.000021673 -0.000033697 0.000000169 7 6 -0.000137384 0.000003508 0.000000485 8 1 0.000002337 -0.000012324 0.000000539 9 6 0.000109725 -0.000135931 0.000000361 10 1 -0.000024719 -0.000011442 0.000003052 11 1 -0.000023848 -0.000011488 -0.000004858 12 6 0.000109724 0.000135933 0.000000709 13 1 -0.000023727 0.000011381 0.000004374 14 1 -0.000024841 0.000011549 -0.000003535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171475 RMS 0.000065893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116260 RMS 0.000028681 Search for a local minimum. Step number 4 out of a maximum of 81 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 1 2 3 4 DE= -2.89D-06 DEPred=-2.57D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-03 DXNew= 5.7995D-01 2.0038D-02 Trust test= 1.13D+00 RLast= 6.68D-03 DXMaxT set to 3.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00444 0.01282 0.01444 0.01648 0.02008 Eigenvalues --- 0.02035 0.02360 0.03451 0.03505 0.05320 Eigenvalues --- 0.05948 0.09954 0.10092 0.10327 0.12422 Eigenvalues --- 0.12542 0.16000 0.16000 0.16001 0.21935 Eigenvalues --- 0.22000 0.22305 0.29900 0.31399 0.32054 Eigenvalues --- 0.32379 0.32519 0.32524 0.32530 0.34921 Eigenvalues --- 0.34952 0.35059 0.35063 0.36407 0.54186 Eigenvalues --- 0.54278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.14339925D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14707 -0.15127 0.00420 Iteration 1 RMS(Cart)= 0.00014117 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R2 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R3 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R4 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R5 2.77268 -0.00009 -0.00018 -0.00016 -0.00035 2.77233 R6 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R7 2.53140 0.00009 0.00010 0.00011 0.00021 2.53161 R8 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R9 2.85532 -0.00007 -0.00016 -0.00010 -0.00026 2.85506 R10 2.07753 0.00002 0.00004 0.00001 0.00006 2.07759 R11 2.07753 0.00002 0.00004 0.00002 0.00006 2.07759 R12 2.94891 0.00012 0.00013 0.00029 0.00042 2.94933 R13 2.07754 0.00002 0.00004 0.00002 0.00006 2.07759 R14 2.07753 0.00002 0.00004 0.00001 0.00006 2.07759 A1 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A2 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A3 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A4 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10011 A5 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A6 2.06491 0.00004 0.00024 0.00017 0.00040 2.06531 A7 2.06491 0.00004 0.00024 0.00017 0.00040 2.06531 A8 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A9 2.10050 -0.00004 -0.00024 -0.00015 -0.00039 2.10011 A10 2.10017 -0.00001 -0.00013 -0.00002 -0.00015 2.10002 A11 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A12 2.03317 0.00000 0.00011 -0.00006 0.00005 2.03322 A13 1.89019 0.00001 -0.00011 0.00023 0.00012 1.89031 A14 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A15 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A16 1.82562 -0.00001 0.00024 -0.00035 -0.00012 1.82551 A17 1.91623 0.00000 0.00001 -0.00003 -0.00002 1.91621 A18 1.91625 0.00000 0.00001 -0.00003 -0.00002 1.91623 A19 2.01556 -0.00001 -0.00002 -0.00006 -0.00008 2.01549 A20 1.89018 0.00001 -0.00011 0.00022 0.00011 1.89029 A21 1.89020 0.00001 -0.00011 0.00022 0.00012 1.89031 A22 1.91624 0.00000 0.00001 -0.00003 -0.00002 1.91623 A23 1.91623 0.00000 0.00001 -0.00003 -0.00002 1.91621 A24 1.82562 -0.00001 0.00024 -0.00035 -0.00012 1.82551 D1 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D2 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D3 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D5 3.14142 0.00000 -0.00001 -0.00005 -0.00006 3.14136 D6 -0.98535 0.00000 -0.00009 0.00004 -0.00005 -0.98540 D7 0.98501 0.00000 0.00008 -0.00015 -0.00007 0.98494 D8 -0.00022 0.00000 -0.00001 -0.00007 -0.00008 -0.00029 D9 2.15619 0.00000 -0.00009 0.00003 -0.00006 2.15613 D10 -2.15663 0.00000 0.00008 -0.00016 -0.00008 -2.15671 D11 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14149 D12 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D13 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D14 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14149 D15 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D16 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D18 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D19 -2.15661 0.00000 0.00007 -0.00017 -0.00009 -2.15671 D20 2.15621 0.00000 -0.00009 0.00002 -0.00007 2.15614 D21 -0.00021 0.00000 -0.00001 -0.00007 -0.00008 -0.00029 D22 0.98502 0.00000 0.00008 -0.00015 -0.00008 0.98495 D23 -0.98534 0.00000 -0.00009 0.00004 -0.00006 -0.98539 D24 3.14143 0.00000 -0.00001 -0.00006 -0.00007 3.14137 D25 0.00029 0.00000 0.00001 0.00010 0.00011 0.00040 D26 -2.14235 0.00000 0.00016 -0.00013 0.00003 -2.14232 D27 2.14295 0.00001 -0.00014 0.00033 0.00019 2.14314 D28 2.14294 0.00001 -0.00014 0.00033 0.00019 2.14313 D29 0.00030 0.00000 0.00001 0.00010 0.00011 0.00042 D30 -1.99759 0.00001 -0.00028 0.00056 0.00027 -1.99732 D31 -2.14235 0.00000 0.00016 -0.00013 0.00003 -2.14232 D32 1.99820 -0.00001 0.00031 -0.00035 -0.00005 1.99815 D33 0.00030 0.00000 0.00001 0.00010 0.00011 0.00042 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.214476D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.511 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0876 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3396 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(7,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3308 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.4923 -DE/DX = 0.0 ! ! A3 A(3,1,12) 123.1769 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3497 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.3398 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.3105 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.3105 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.3398 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.3497 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.3308 -DE/DX = 0.0 ! ! A11 A(5,7,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4923 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.3001 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.2994 -DE/DX = 0.0 ! ! A15 A(7,9,12) 115.4833 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6004 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.792 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7928 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.4833 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.2993 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.3003 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7927 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7922 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6004 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9986 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -179.9979 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 179.9902 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -56.4565 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 56.4369 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -0.0124 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 123.5409 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -123.5658 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -179.996 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 0.0051 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 0.0033 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -179.9956 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.9981 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 0.0008 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.0008 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -179.9981 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -123.5649 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 123.5417 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -0.0118 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 56.4377 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -56.4557 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 179.9907 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 0.0167 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -122.7474 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 122.7817 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 122.7814 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0173 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4535 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -122.7477 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4882 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135820 1.430340 -0.000069 2 1 0 0.154990 2.518858 -0.000125 3 6 0 1.279934 0.733619 -0.000065 4 1 0 2.237409 1.249392 -0.000128 5 6 0 1.279933 -0.733620 0.000040 6 1 0 2.237407 -1.249394 0.000106 7 6 0 0.135818 -1.430340 0.000033 8 1 0 0.154987 -2.518858 0.000081 9 6 0 -1.228150 -0.780247 -0.000098 10 1 0 -1.788106 -1.152595 0.869642 11 1 0 -1.787846 -1.152429 -0.870078 12 6 0 -1.228149 0.780248 0.000063 13 1 0 -1.787840 1.152430 0.870048 14 1 0 -1.788108 1.152599 -0.869672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088687 0.000000 3 C 1.339559 2.110113 0.000000 4 H 2.109364 2.438854 1.087556 0.000000 5 C 2.447799 3.441527 1.467239 2.202066 0.000000 6 H 3.405531 4.305367 2.202066 2.498786 1.087556 7 C 2.860680 3.949244 2.447799 3.405531 1.339559 8 H 3.949244 5.037716 3.441527 4.305367 2.110113 9 C 2.597519 3.577313 2.929552 4.016158 2.508517 10 H 3.336081 4.244017 3.705005 4.767683 3.216304 11 H 3.335881 4.243793 3.704778 4.767414 3.216174 12 C 1.510970 2.221674 2.508517 3.497168 2.929552 13 H 2.129508 2.529608 3.216168 4.119373 3.704772 14 H 2.129519 2.529507 3.216310 4.119498 3.705010 6 7 8 9 10 6 H 0.000000 7 C 2.109364 0.000000 8 H 2.438854 1.088687 0.000000 9 C 3.497168 1.510970 2.221674 0.000000 10 H 4.119492 2.129517 2.529510 1.099382 0.000000 11 H 4.119379 2.129509 2.529605 1.099384 1.739720 12 C 4.016158 2.597519 3.577313 1.560495 2.192168 13 H 4.767407 3.335879 4.243792 2.192178 2.305025 14 H 4.767689 3.336083 4.244018 2.192169 2.887755 11 12 13 14 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.887977 1.099385 0.000000 14 H 2.305029 1.099381 1.739720 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138452 -1.430340 0.000053 2 1 0 0.157622 -2.518858 0.000109 3 6 0 1.282567 -0.733619 0.000049 4 1 0 2.240041 -1.249393 0.000112 5 6 0 1.282567 0.733620 -0.000056 6 1 0 2.240041 1.249393 -0.000122 7 6 0 0.138452 1.430340 -0.000049 8 1 0 0.157622 2.518858 -0.000097 9 6 0 -1.225516 0.780247 0.000082 10 1 0 -1.785472 1.152596 -0.869658 11 1 0 -1.785212 1.152430 0.870062 12 6 0 -1.225516 -0.780248 -0.000079 13 1 0 -1.785207 -1.152429 -0.870063 14 1 0 -1.785476 -1.152598 0.869656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053113 4.9556067 2.5673411 ********************************************************************** 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49119 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899042 0.359981 0.677132 -0.051083 -0.030216 0.006266 2 H 0.359981 0.608617 -0.036252 -0.008819 0.005726 -0.000156 3 C 0.677132 -0.036252 4.826968 0.362070 0.418837 -0.049076 4 H -0.051083 -0.008819 0.362070 0.619946 -0.049076 -0.005896 5 C -0.030216 0.005726 0.418837 -0.049076 4.826968 0.362070 6 H 0.006266 -0.000156 -0.049076 -0.005896 0.362070 0.619946 7 C -0.029682 0.000067 -0.030216 0.006266 0.677132 -0.051083 8 H 0.000067 0.000008 0.005726 -0.000156 -0.036252 -0.008819 9 C -0.026124 0.004236 -0.032058 -0.000127 -0.023987 0.006708 10 H 0.001560 -0.000126 0.001409 0.000012 -0.001530 -0.000178 11 H 0.001559 -0.000126 0.001410 0.000012 -0.001535 -0.000179 12 C 0.371688 -0.054511 -0.023987 0.006708 -0.032058 -0.000127 13 H -0.033733 -0.000514 -0.001535 -0.000179 0.001410 0.000012 14 H -0.033729 -0.000517 -0.001530 -0.000178 0.001409 0.000012 7 8 9 10 11 12 1 C -0.029682 0.000067 -0.026124 0.001560 0.001559 0.371688 2 H 0.000067 0.000008 0.004236 -0.000126 -0.000126 -0.054511 3 C -0.030216 0.005726 -0.032058 0.001409 0.001410 -0.023987 4 H 0.006266 -0.000156 -0.000127 0.000012 0.000012 0.006708 5 C 0.677132 -0.036252 -0.023987 -0.001530 -0.001535 -0.032058 6 H -0.051083 -0.008819 0.006708 -0.000178 -0.000179 -0.000127 7 C 4.899042 0.359981 0.371688 -0.033729 -0.033733 -0.026124 8 H 0.359981 0.608617 -0.054511 -0.000517 -0.000514 0.004236 9 C 0.371688 -0.054511 5.051475 0.366626 0.366624 0.340491 10 H -0.033729 -0.000517 0.366626 0.597645 -0.042278 -0.030794 11 H -0.033733 -0.000514 0.366624 -0.042278 0.597647 -0.030795 12 C -0.026124 0.004236 0.340491 -0.030794 -0.030795 5.051475 13 H 0.001559 -0.000126 -0.030795 -0.011782 0.004594 0.366624 14 H 0.001560 -0.000126 -0.030794 0.004592 -0.011782 0.366625 13 14 1 C -0.033733 -0.033729 2 H -0.000514 -0.000517 3 C -0.001535 -0.001530 4 H -0.000179 -0.000178 5 C 0.001410 0.001409 6 H 0.000012 0.000012 7 C 0.001559 0.001560 8 H -0.000126 -0.000126 9 C -0.030795 -0.030794 10 H -0.011782 0.004592 11 H 0.004594 -0.011782 12 C 0.366624 0.366625 13 H 0.597647 -0.042278 14 H -0.042278 0.597645 Mulliken charges: 1 1 C -0.112728 2 H 0.122386 3 C -0.118898 4 H 0.120501 5 C -0.118898 6 H 0.120501 7 C -0.112728 8 H 0.122386 9 C -0.309450 10 H 0.149092 11 H 0.149097 12 C -0.309450 13 H 0.149097 14 H 0.149092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009658 3 C 0.001603 5 C 0.001603 7 C 0.009658 9 C -0.011261 12 C -0.011261 Electronic spatial extent (au): = 519.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6040 YYYY= -307.5751 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0031 XXYY= -106.5960 XXZZ= -64.2163 YYZZ= -67.0449 XXYZ= -0.0009 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170782571934D+02 E-N=-9.739506147806D+02 KE= 2.310633870288D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H8|MEA15|03-Nov- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.13581976,1.4303399107,-0.000068546 8|H,0.1549901809,2.5188578484,-0.0001247583|C,1.2799343235,0.733618684 9,-0.0000646135|H,2.2374086044,1.2493915681,-0.0001279021|C,1.27993338 57,-0.7336200593,0.0000399993|H,2.237407012,-1.2493941578,0.0001057176 |C,0.135817939,-1.430339835,0.0000332151|H,0.1549869845,-2.5188577987, 0.0000809355|C,-1.2281500083,-0.7802465581,-0.0000979704|H,-1.78810551 13,-1.15259456,0.8696421031|H,-1.7878460456,-1.1524294645,-0.870077676 9|C,-1.2281490121,0.7802483606,0.0000631595|H,-1.7878402955,1.15243003 89,0.8700475582|H,-1.7881083172,1.1525990218,-0.8696722203||Version=EM 64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.699e-009|RMSF=6.589e-0 05|Dipole=-0.2156104,0.0000001,-0.0000007|Quadrupole=1.1840502,0.91351 42,-2.0975644,-0.0000002,0.0000065,-0.0001132|PG=C01 [X(C6H8)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:04:29 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.13581976,1.4303399107,-0.0000685468 H,0,0.1549901809,2.5188578484,-0.0001247583 C,0,1.2799343235,0.7336186849,-0.0000646135 H,0,2.2374086044,1.2493915681,-0.0001279021 C,0,1.2799333857,-0.7336200593,0.0000399993 H,0,2.237407012,-1.2493941578,0.0001057176 C,0,0.135817939,-1.430339835,0.0000332151 H,0,0.1549869845,-2.5188577987,0.0000809355 C,0,-1.2281500083,-0.7802465581,-0.0000979704 H,0,-1.7881055113,-1.15259456,0.8696421031 H,0,-1.7878460456,-1.1524294645,-0.8700776769 C,0,-1.2281490121,0.7802483606,0.0000631595 H,0,-1.7878402955,1.1524300389,0.8700475582 H,0,-1.7881083172,1.1525990218,-0.8696722203 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.511 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0876 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0876 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3396 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.511 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5605 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3308 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 116.4923 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 123.1769 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3497 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.3398 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.3105 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.3105 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.3398 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.3497 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.3308 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 123.1769 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.4923 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 108.3001 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 108.2994 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 115.4833 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 104.6004 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.792 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7928 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 115.4833 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.2993 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.3003 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.7927 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.7922 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 104.6004 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9986 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -179.9979 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 179.9902 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -56.4565 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 56.4369 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -0.0124 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 123.5409 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -123.5658 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -179.996 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0051 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 0.0033 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -179.9956 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 179.9981 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 0.0008 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.0008 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -179.9981 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -123.5649 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 123.5417 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -0.0118 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 56.4377 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -56.4557 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 179.9907 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 0.0167 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -122.7474 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 122.7817 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 122.7814 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0173 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -114.4535 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -122.7477 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 114.4882 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0173 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 0.135820 1.430340 -0.000069 2 1 0 0.154990 2.518858 -0.000125 3 6 0 1.279934 0.733619 -0.000065 4 1 0 2.237409 1.249392 -0.000128 5 6 0 1.279933 -0.733620 0.000040 6 1 0 2.237407 -1.249394 0.000106 7 6 0 0.135818 -1.430340 0.000033 8 1 0 0.154987 -2.518858 0.000081 9 6 0 -1.228150 -0.780247 -0.000098 10 1 0 -1.788106 -1.152595 0.869642 11 1 0 -1.787846 -1.152429 -0.870078 12 6 0 -1.228149 0.780248 0.000063 13 1 0 -1.787840 1.152430 0.870048 14 1 0 -1.788108 1.152599 -0.869672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088687 0.000000 3 C 1.339559 2.110113 0.000000 4 H 2.109364 2.438854 1.087556 0.000000 5 C 2.447799 3.441527 1.467239 2.202066 0.000000 6 H 3.405531 4.305367 2.202066 2.498786 1.087556 7 C 2.860680 3.949244 2.447799 3.405531 1.339559 8 H 3.949244 5.037716 3.441527 4.305367 2.110113 9 C 2.597519 3.577313 2.929552 4.016158 2.508517 10 H 3.336081 4.244017 3.705005 4.767683 3.216304 11 H 3.335881 4.243793 3.704778 4.767414 3.216174 12 C 1.510970 2.221674 2.508517 3.497168 2.929552 13 H 2.129508 2.529608 3.216168 4.119373 3.704772 14 H 2.129519 2.529507 3.216310 4.119498 3.705010 6 7 8 9 10 6 H 0.000000 7 C 2.109364 0.000000 8 H 2.438854 1.088687 0.000000 9 C 3.497168 1.510970 2.221674 0.000000 10 H 4.119492 2.129517 2.529510 1.099382 0.000000 11 H 4.119379 2.129509 2.529605 1.099384 1.739720 12 C 4.016158 2.597519 3.577313 1.560495 2.192168 13 H 4.767407 3.335879 4.243792 2.192178 2.305025 14 H 4.767689 3.336083 4.244018 2.192169 2.887755 11 12 13 14 11 H 0.000000 12 C 2.192179 0.000000 13 H 2.887977 1.099385 0.000000 14 H 2.305029 1.099381 1.739720 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138452 -1.430340 0.000053 2 1 0 0.157622 -2.518858 0.000109 3 6 0 1.282567 -0.733619 0.000049 4 1 0 2.240041 -1.249393 0.000112 5 6 0 1.282567 0.733620 -0.000056 6 1 0 2.240041 1.249393 -0.000122 7 6 0 0.138452 1.430340 -0.000049 8 1 0 0.157622 2.518858 -0.000097 9 6 0 -1.225516 0.780247 0.000082 10 1 0 -1.785472 1.152596 -0.869658 11 1 0 -1.785212 1.152430 0.870062 12 6 0 -1.225516 -0.780248 -0.000079 13 1 0 -1.785207 -1.152429 -0.870063 14 1 0 -1.785476 -1.152598 0.869656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053113 4.9556067 2.5673411 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782571934 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienebl3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415879300 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.92D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38126 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10790 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16630 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71270 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93484 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47629 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89313 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20304 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44278 2.49119 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899041 0.359981 0.677132 -0.051083 -0.030216 0.006266 2 H 0.359981 0.608617 -0.036252 -0.008819 0.005726 -0.000156 3 C 0.677132 -0.036252 4.826968 0.362070 0.418837 -0.049076 4 H -0.051083 -0.008819 0.362070 0.619946 -0.049076 -0.005896 5 C -0.030216 0.005726 0.418837 -0.049076 4.826968 0.362070 6 H 0.006266 -0.000156 -0.049076 -0.005896 0.362070 0.619946 7 C -0.029682 0.000067 -0.030216 0.006266 0.677132 -0.051083 8 H 0.000067 0.000008 0.005726 -0.000156 -0.036252 -0.008819 9 C -0.026124 0.004236 -0.032058 -0.000127 -0.023987 0.006708 10 H 0.001560 -0.000126 0.001409 0.000012 -0.001530 -0.000178 11 H 0.001559 -0.000126 0.001410 0.000012 -0.001535 -0.000179 12 C 0.371688 -0.054511 -0.023987 0.006708 -0.032058 -0.000127 13 H -0.033733 -0.000514 -0.001535 -0.000179 0.001410 0.000012 14 H -0.033729 -0.000517 -0.001530 -0.000178 0.001409 0.000012 7 8 9 10 11 12 1 C -0.029682 0.000067 -0.026124 0.001560 0.001559 0.371688 2 H 0.000067 0.000008 0.004236 -0.000126 -0.000126 -0.054511 3 C -0.030216 0.005726 -0.032058 0.001409 0.001410 -0.023987 4 H 0.006266 -0.000156 -0.000127 0.000012 0.000012 0.006708 5 C 0.677132 -0.036252 -0.023987 -0.001530 -0.001535 -0.032058 6 H -0.051083 -0.008819 0.006708 -0.000178 -0.000179 -0.000127 7 C 4.899041 0.359981 0.371688 -0.033729 -0.033733 -0.026124 8 H 0.359981 0.608617 -0.054511 -0.000517 -0.000514 0.004236 9 C 0.371688 -0.054511 5.051476 0.366626 0.366624 0.340491 10 H -0.033729 -0.000517 0.366626 0.597645 -0.042278 -0.030794 11 H -0.033733 -0.000514 0.366624 -0.042278 0.597647 -0.030795 12 C -0.026124 0.004236 0.340491 -0.030794 -0.030795 5.051476 13 H 0.001559 -0.000126 -0.030795 -0.011782 0.004594 0.366624 14 H 0.001560 -0.000126 -0.030794 0.004592 -0.011782 0.366625 13 14 1 C -0.033733 -0.033729 2 H -0.000514 -0.000517 3 C -0.001535 -0.001530 4 H -0.000179 -0.000178 5 C 0.001410 0.001409 6 H 0.000012 0.000012 7 C 0.001559 0.001560 8 H -0.000126 -0.000126 9 C -0.030795 -0.030794 10 H -0.011782 0.004592 11 H 0.004594 -0.011782 12 C 0.366624 0.366625 13 H 0.597647 -0.042278 14 H -0.042278 0.597645 Mulliken charges: 1 1 C -0.112727 2 H 0.122386 3 C -0.118898 4 H 0.120501 5 C -0.118898 6 H 0.120501 7 C -0.112727 8 H 0.122386 9 C -0.309450 10 H 0.149092 11 H 0.149097 12 C -0.309450 13 H 0.149097 14 H 0.149092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009658 3 C 0.001603 5 C 0.001603 7 C 0.009658 9 C -0.011261 12 C -0.011261 APT charges: 1 1 C -0.011285 2 H -0.010295 3 C 0.006834 4 H -0.000126 5 C 0.006834 6 H -0.000126 7 C -0.011285 8 H -0.010295 9 C 0.086319 10 H -0.035721 11 H -0.035726 12 C 0.086319 13 H -0.035726 14 H -0.035720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021580 3 C 0.006708 5 C 0.006708 7 C -0.021580 9 C 0.014872 12 C 0.014872 Electronic spatial extent (au): = 519.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1309 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5926 YY= 1.2287 ZZ= -2.8213 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0794 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1029 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7756 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6040 YYYY= -307.5751 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0031 XXYY= -106.5960 XXZZ= -64.2163 YYZZ= -67.0449 XXYZ= -0.0009 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.170782571934D+02 E-N=-9.739506144770D+02 KE= 2.310633869337D+02 Exact polarizability: 69.977 0.000 70.222 0.000 -0.001 33.032 Approx polarizability: 105.735 0.000 105.371 0.000 -0.002 48.423 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 --- -153.9868 -9.2320 -3.6781 0.0006 0.0006 0.0007 Low frequencies --- 1.6655 292.3213 479.2326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633204 1.0548755 3.8637765 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 -- -153.9859 292.3213 479.2326 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 2 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 0.06 3 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.18 4 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 5 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 6 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 7 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 8 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 -0.06 9 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.24 0.15 0.36 0.24 -0.03 -0.22 0.23 0.01 -0.12 11 1 0.24 -0.15 0.36 -0.24 0.03 -0.22 -0.23 -0.01 -0.12 12 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 13 1 0.24 0.15 -0.36 0.24 0.03 -0.22 -0.23 0.01 0.12 14 1 -0.24 -0.15 -0.36 -0.24 -0.03 -0.22 0.23 -0.01 0.12 4 5 6 A A A Frequencies -- 524.4571 584.3314 654.1277 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3284 54.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 0.00 -0.01 0.38 0.00 0.00 0.00 -0.04 2 1 0.17 0.06 0.00 -0.07 0.38 0.00 0.00 0.00 0.46 3 6 -0.21 0.20 0.00 0.23 0.04 0.00 0.00 0.00 -0.03 4 1 -0.30 0.04 0.00 0.07 -0.26 0.00 0.00 0.00 0.41 5 6 0.21 0.20 0.00 0.23 -0.04 0.00 0.00 0.00 -0.03 6 1 0.30 0.04 0.00 0.07 0.26 0.00 0.00 0.00 0.41 7 6 0.16 0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 -0.04 8 1 -0.17 0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 0.46 9 6 0.22 -0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 -0.03 10 1 0.24 -0.15 0.02 -0.09 0.08 -0.01 -0.19 0.07 0.13 11 1 0.24 -0.15 -0.02 -0.09 0.08 0.01 0.19 -0.07 0.13 12 6 -0.22 -0.23 0.00 -0.21 0.07 0.00 0.00 0.00 -0.03 13 1 -0.24 -0.15 -0.02 -0.09 -0.08 -0.01 -0.19 -0.07 0.13 14 1 -0.24 -0.15 0.02 -0.09 -0.08 0.01 0.19 0.07 0.13 7 8 9 A A A Frequencies -- 785.4381 830.8475 840.8105 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 0.08 2 1 0.00 0.00 0.62 0.35 -0.15 0.00 0.00 0.00 -0.14 3 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 -0.26 5 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 0.01 6 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 -0.26 7 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 0.08 8 1 0.00 0.00 -0.62 0.35 0.15 0.00 0.00 0.00 -0.14 9 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 -0.09 10 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 -0.22 0.34 0.19 11 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 0.22 -0.34 0.19 12 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 -0.09 13 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 -0.22 -0.34 0.19 14 1 0.11 0.00 0.03 -0.20 -0.22 0.02 0.22 0.34 0.19 10 11 12 A A A Frequencies -- 920.7738 964.8279 972.5536 Red. masses -- 2.2472 2.9146 6.0922 Frc consts -- 1.1226 1.5986 3.3951 IR Inten -- 10.7502 0.7043 4.4382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.00 0.05 0.11 0.00 0.02 0.25 0.00 2 1 -0.24 0.15 0.00 0.45 0.12 0.00 -0.09 0.24 0.00 3 6 -0.04 -0.04 0.00 -0.12 0.22 0.00 0.28 -0.15 0.00 4 1 -0.16 -0.25 0.00 -0.05 0.37 0.00 0.31 -0.08 0.00 5 6 0.04 -0.04 0.00 -0.12 -0.22 0.00 -0.28 -0.15 0.00 6 1 0.16 -0.25 0.00 -0.05 -0.37 0.00 -0.31 -0.08 0.00 7 6 0.09 0.15 0.00 0.05 -0.11 0.00 -0.02 0.25 0.00 8 1 0.24 0.15 0.00 0.45 -0.12 0.00 0.09 0.24 0.00 9 6 -0.14 -0.05 0.00 0.03 0.10 0.00 0.25 -0.10 0.00 10 1 -0.25 -0.27 -0.01 0.08 0.14 -0.01 0.19 -0.11 0.03 11 1 -0.25 -0.27 0.01 0.07 0.14 0.01 0.19 -0.10 -0.03 12 6 0.14 -0.05 0.00 0.03 -0.10 0.00 -0.25 -0.10 0.00 13 1 0.25 -0.27 0.01 0.07 -0.14 -0.01 -0.19 -0.10 -0.03 14 1 0.25 -0.27 -0.01 0.08 -0.14 0.01 -0.19 -0.11 0.03 13 14 15 A A A Frequencies -- 982.6467 996.7789 1041.0868 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.12 2 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 3 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 4 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 -0.09 5 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.02 6 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 0.09 7 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 8 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 0.25 9 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 10 1 -0.02 -0.03 -0.01 -0.07 0.00 0.02 0.40 -0.10 -0.14 11 1 0.02 0.03 -0.01 0.07 0.00 0.02 -0.40 0.10 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 13 1 -0.02 0.03 -0.01 0.07 0.00 -0.02 -0.40 -0.10 0.14 14 1 0.02 -0.03 -0.01 -0.07 0.00 -0.02 0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1096.3619 1205.5635 1221.3287 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3925 0.8716 0.9596 IR Inten -- 2.1155 0.5564 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 1 -0.12 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 3 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 4 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 -0.21 -0.38 0.00 5 6 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 6 1 -0.20 0.42 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 7 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 8 1 -0.12 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 9 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 11 1 0.16 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 12 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 14 1 0.16 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1240.1079 1301.4864 1368.6976 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8111 IR Inten -- 2.3407 0.0000 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 2 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.15 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 1 0.00 0.00 -0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 1 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 7 6 0.00 0.00 0.05 0.00 0.00 0.03 0.06 0.04 0.00 8 1 0.00 0.00 -0.07 0.00 0.00 -0.02 0.15 0.04 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 0.05 -0.06 -0.13 0.00 10 1 -0.31 -0.38 0.00 -0.19 -0.46 -0.02 0.28 0.34 -0.02 11 1 0.31 0.38 0.00 0.19 0.46 -0.02 0.28 0.35 0.02 12 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.06 0.13 0.00 13 1 -0.31 0.38 0.00 0.19 -0.46 0.02 0.28 -0.35 -0.02 14 1 0.31 -0.38 0.00 -0.19 0.46 0.02 0.28 -0.34 0.02 22 23 24 A A A Frequencies -- 1377.9596 1416.8686 1462.7628 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9144 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 2 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 3 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 4 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 5 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 6 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 7 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 9 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 10 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 11 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 12 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 14 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6583 1526.5721 1687.7474 Red. masses -- 1.0786 1.0980 6.7149 Frc consts -- 1.4369 1.5076 11.2695 IR Inten -- 0.4698 4.2472 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.32 0.16 0.00 2 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 0.18 0.00 3 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.26 0.00 4 1 -0.02 -0.05 0.00 0.01 0.01 0.00 -0.06 0.15 0.00 5 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.24 0.26 0.00 6 1 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.06 -0.15 0.00 7 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.32 -0.16 0.00 8 1 0.00 -0.01 0.00 0.05 0.00 0.00 -0.24 -0.18 0.00 9 6 -0.03 0.04 0.00 0.05 -0.04 0.00 -0.02 0.03 0.00 10 1 0.30 -0.24 -0.31 -0.30 0.24 0.32 -0.22 -0.09 0.08 11 1 0.30 -0.24 0.31 -0.30 0.24 -0.32 -0.22 -0.09 -0.08 12 6 0.03 0.04 0.00 0.05 0.04 0.00 -0.02 -0.03 0.00 13 1 -0.30 -0.24 0.31 -0.30 -0.24 0.32 -0.22 0.09 0.08 14 1 -0.30 -0.24 -0.31 -0.30 -0.24 -0.32 -0.22 0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7332 3011.9363 3023.1983 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8073 5.6686 5.9414 IR Inten -- 1.1681 30.9180 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 10 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.17 0.39 11 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.39 12 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 13 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.39 14 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.17 -0.39 31 32 33 A A A Frequencies -- 3027.7395 3049.7503 3161.2437 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7293 6.0371 6.3813 IR Inten -- 52.6088 52.9434 6.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 10 1 0.24 -0.16 0.41 -0.26 0.16 -0.39 -0.01 0.00 -0.01 11 1 0.24 -0.16 -0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 12 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 13 1 0.24 0.16 0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 0.16 -0.41 0.26 0.16 -0.39 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3165.5180 3183.0296 3195.6084 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2755 58.7272 27.9321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 3 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 4 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 5 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 6 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 7 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 11 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56522 364.18169 702.96121 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.3 (Joules/Mol) 76.96972 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.58 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.40 1209.74 1324.79 1388.17 1399.29 1413.81 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.56 2104.59 2163.43 2196.39 2428.29 2508.84 4333.50 4349.70 4356.24 4387.90 4548.32 4554.47 4579.66 4597.76 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127256 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236389D-43 -43.626373 -100.453436 Total V=0 0.620526D+13 12.792760 29.456418 Vib (Bot) 0.771906D-56 -56.112436 -129.203658 Vib (Bot) 1 0.653358D+00 -0.184849 -0.425630 Vib (Bot) 2 0.349218D+00 -0.456903 -1.052059 Vib (Bot) 3 0.306514D+00 -0.513550 -1.182493 Vib (Bot) 4 0.259648D+00 -0.585615 -1.348428 Vib (V=0) 0.202627D+01 0.306697 0.706196 Vib (V=0) 1 0.132273D+01 0.121470 0.279694 Vib (V=0) 2 0.110988D+01 0.045276 0.104252 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137334 -0.000003523 -0.000000589 2 1 0.000002330 0.000012324 -0.000000374 3 6 0.000095526 -0.000171491 0.000000523 4 1 -0.000021675 0.000033696 -0.000000173 5 6 0.000095529 0.000171491 -0.000000685 6 1 -0.000021676 -0.000033697 0.000000170 7 6 -0.000137333 0.000003522 0.000000485 8 1 0.000002330 -0.000012323 0.000000539 9 6 0.000109734 -0.000135963 0.000000361 10 1 -0.000024726 -0.000011439 0.000003056 11 1 -0.000023855 -0.000011485 -0.000004861 12 6 0.000109733 0.000135964 0.000000710 13 1 -0.000023734 0.000011377 0.000004378 14 1 -0.000024848 0.000011546 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171491 RMS 0.000065891 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116279 RMS 0.000028680 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26938 0.29183 Eigenvalues --- 0.31796 0.32278 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58808 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D32 D29 D33 D30 D26 1 -0.26685 -0.26684 -0.26684 -0.26684 -0.26418 D31 D28 D27 D25 D8 1 -0.26418 -0.26418 -0.26418 -0.26152 0.18979 Angle between quadratic step and forces= 49.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019542 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R2 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R3 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R4 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R5 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R6 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R7 2.53140 0.00009 0.00000 0.00021 0.00021 2.53161 R8 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R9 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R10 2.07753 0.00002 0.00000 0.00006 0.00006 2.07760 R11 2.07753 0.00002 0.00000 0.00007 0.00007 2.07761 R12 2.94891 0.00012 0.00000 0.00052 0.00052 2.94943 R13 2.07754 0.00002 0.00000 0.00007 0.00007 2.07761 R14 2.07753 0.00002 0.00000 0.00007 0.00007 2.07760 A1 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A2 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A3 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A4 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A5 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A6 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A7 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A8 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A9 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A10 2.10017 -0.00001 0.00000 -0.00015 -0.00015 2.10002 A11 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A12 2.03317 0.00000 0.00000 0.00005 0.00005 2.03322 A13 1.89019 0.00001 0.00000 0.00019 0.00019 1.89039 A14 1.89018 0.00001 0.00000 0.00018 0.00018 1.89036 A15 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A16 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A17 1.91623 0.00000 0.00000 -0.00005 -0.00005 1.91618 A18 1.91625 0.00000 0.00000 -0.00004 -0.00004 1.91621 A19 2.01556 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A20 1.89018 0.00001 0.00000 0.00018 0.00018 1.89036 A21 1.89020 0.00001 0.00000 0.00019 0.00019 1.89039 A22 1.91624 0.00000 0.00000 -0.00004 -0.00004 1.91621 A23 1.91623 0.00000 0.00000 -0.00006 -0.00006 1.91618 A24 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D3 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D5 3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14125 D6 -0.98535 0.00000 0.00000 -0.00013 -0.00013 -0.98548 D7 0.98501 0.00000 0.00000 -0.00019 -0.00019 0.98482 D8 -0.00022 0.00000 0.00000 -0.00021 -0.00021 -0.00043 D9 2.15619 0.00000 0.00000 -0.00017 -0.00017 2.15602 D10 -2.15663 0.00000 0.00000 -0.00023 -0.00023 -2.15686 D11 -3.14152 0.00000 0.00000 0.00008 0.00008 -3.14144 D12 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D13 0.00006 0.00000 0.00000 0.00007 0.00007 0.00013 D14 -3.14152 0.00000 0.00000 0.00008 0.00008 -3.14144 D15 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D16 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D17 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D18 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D19 -2.15661 0.00000 0.00000 -0.00024 -0.00024 -2.15686 D20 2.15621 0.00000 0.00000 -0.00019 -0.00019 2.15602 D21 -0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00043 D22 0.98502 0.00000 0.00000 -0.00020 -0.00020 0.98482 D23 -0.98534 0.00000 0.00000 -0.00015 -0.00015 -0.98548 D24 3.14143 0.00000 0.00000 -0.00018 -0.00018 3.14125 D25 0.00029 0.00000 0.00000 0.00029 0.00029 0.00059 D26 -2.14235 0.00000 0.00000 0.00014 0.00014 -2.14220 D27 2.14295 0.00001 0.00000 0.00044 0.00044 2.14339 D28 2.14294 0.00001 0.00000 0.00045 0.00045 2.14339 D29 0.00030 0.00000 0.00000 0.00030 0.00030 0.00060 D30 -1.99759 0.00001 0.00000 0.00060 0.00060 -1.99699 D31 -2.14235 0.00000 0.00000 0.00015 0.00015 -2.14220 D32 1.99820 -0.00001 0.00000 0.00000 0.00000 1.99819 D33 0.00030 0.00000 0.00000 0.00030 0.00030 0.00060 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.440957D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3396 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.511 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0876 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0876 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3396 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R9 R(7,9) 1.511 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5605 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0994 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3308 -DE/DX = 0.0 ! ! A2 A(2,1,12) 116.4923 -DE/DX = 0.0 ! ! A3 A(3,1,12) 123.1769 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3497 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.3398 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.3105 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.3105 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.3398 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.3497 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.3308 -DE/DX = 0.0 ! ! A11 A(5,7,9) 123.1769 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4923 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.3001 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.2994 -DE/DX = 0.0 ! ! A15 A(7,9,12) 115.4833 -DE/DX = 0.0 ! ! A16 A(10,9,11) 104.6004 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.792 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7928 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.4833 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.2993 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.3003 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.7927 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.7922 -DE/DX = 0.0 ! ! A24 A(13,12,14) 104.6004 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9986 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -179.9979 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 179.9902 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -56.4565 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 56.4369 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -0.0124 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 123.5409 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -123.5658 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -179.996 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 0.0051 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 0.0033 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -179.9956 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.9981 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 0.0008 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.0008 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -179.9981 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -123.5649 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 123.5417 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -0.0118 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 56.4377 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -56.4557 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 179.9907 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 0.0167 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -122.7474 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 122.7817 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 122.7814 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0173 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -114.4535 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -122.7477 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 114.4882 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C6H8|MEA15|03-Nov- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.13581976,1.4303399107,-0.00006854 68|H,0.1549901809,2.5188578484,-0.0001247583|C,1.2799343235,0.73361868 49,-0.0000646135|H,2.2374086044,1.2493915681,-0.0001279021|C,1.2799333 857,-0.7336200593,0.0000399993|H,2.237407012,-1.2493941578,0.000105717 6|C,0.135817939,-1.430339835,0.0000332151|H,0.1549869845,-2.5188577987 ,0.0000809355|C,-1.2281500083,-0.7802465581,-0.0000979704|H,-1.7881055 113,-1.15259456,0.8696421031|H,-1.7878460456,-1.1524294645,-0.87007767 69|C,-1.2281490121,0.7802483606,0.0000631595|H,-1.7878402955,1.1524300 389,0.8700475582|H,-1.7881083172,1.1525990218,-0.8696722203||Version=E 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:06:42 2017.