Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1624. 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 04-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\ cyc 631.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=(connectivity) genchk ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-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 0.72257 -0.24142 -1.18558 C -0.72257 0.24142 -1.18558 C -1.40921 -0.00859 0.10953 C -0.72257 -0.07405 1.25876 C 0.72257 0.07405 1.25876 C 1.40921 0.00859 0.10953 H -2.5035 -0.10435 0.09145 H -0.77308 1.33124 -1.39748 H -1.2798 -0.24362 -2.01334 H 0.77308 -1.33124 -1.39748 H 1.2798 0.24362 -2.01334 H -1.22381 -0.23429 2.22311 H 1.22381 0.23429 2.22311 H 2.5035 0.10435 0.09145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5237 estimate D2E/DX2 ! ! R2 R(1,6) 1.487 estimate D2E/DX2 ! ! R3 R(1,10) 1.1114 estimate D2E/DX2 ! ! R4 R(1,11) 1.1095 estimate D2E/DX2 ! ! R5 R(2,3) 1.487 estimate D2E/DX2 ! ! R6 R(2,8) 1.1114 estimate D2E/DX2 ! ! R7 R(2,9) 1.1095 estimate D2E/DX2 ! ! R8 R(3,4) 1.3403 estimate D2E/DX2 ! ! R9 R(3,7) 1.0986 estimate D2E/DX2 ! ! R10 R(4,5) 1.4527 estimate D2E/DX2 ! ! R11 R(4,12) 1.0986 estimate D2E/DX2 ! ! R12 R(5,6) 1.3403 estimate D2E/DX2 ! ! R13 R(5,13) 1.0986 estimate D2E/DX2 ! ! R14 R(6,14) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.6233 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.7232 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.7437 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.0558 estimate D2E/DX2 ! ! A5 A(6,1,11) 110.1432 estimate D2E/DX2 ! ! A6 A(10,1,11) 105.2851 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6233 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.7232 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7437 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.0558 estimate D2E/DX2 ! ! A11 A(3,2,9) 110.1432 estimate D2E/DX2 ! ! A12 A(8,2,9) 105.2851 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.2263 estimate D2E/DX2 ! ! A14 A(2,3,7) 117.4032 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.3405 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.3074 estimate D2E/DX2 ! ! A17 A(3,4,12) 121.7382 estimate D2E/DX2 ! ! A18 A(5,4,12) 117.9537 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.3074 estimate D2E/DX2 ! ! A20 A(4,5,13) 117.9537 estimate D2E/DX2 ! ! A21 A(6,5,13) 121.7382 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.2263 estimate D2E/DX2 ! ! A23 A(1,6,14) 117.4032 estimate D2E/DX2 ! ! A24 A(5,6,14) 121.3405 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -38.6934 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 82.4159 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -161.7829 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 82.4159 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -156.4749 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -40.6736 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -161.7829 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -40.6736 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 75.1276 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 27.3996 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -154.5663 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -95.2202 estimate D2E/DX2 ! ! D13 D(10,1,6,14) 82.8139 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 150.2657 estimate D2E/DX2 ! ! D15 D(11,1,6,14) -31.7002 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 27.3996 estimate D2E/DX2 ! ! D17 D(1,2,3,7) -154.5663 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -95.2202 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 82.8139 estimate D2E/DX2 ! ! D20 D(9,2,3,4) 150.2657 estimate D2E/DX2 ! ! D21 D(9,2,3,7) -31.7002 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.1837 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 178.5075 estimate D2E/DX2 ! ! D24 D(7,3,4,5) -179.1402 estimate D2E/DX2 ! ! D25 D(7,3,4,12) 0.551 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -13.4109 estimate D2E/DX2 ! ! D27 D(3,4,5,13) 166.8865 estimate D2E/DX2 ! ! D28 D(12,4,5,6) 166.8865 estimate D2E/DX2 ! ! D29 D(12,4,5,13) -12.8162 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.1837 estimate D2E/DX2 ! ! D31 D(4,5,6,14) -179.1402 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 178.5075 estimate D2E/DX2 ! ! D33 D(13,5,6,14) 0.551 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 0.722569 -0.241423 -1.185579 2 6 0 -0.722569 0.241423 -1.185579 3 6 0 -1.409206 -0.008594 0.109526 4 6 0 -0.722569 -0.074049 1.258764 5 6 0 0.722569 0.074049 1.258764 6 6 0 1.409206 0.008594 0.109526 7 1 0 -2.503496 -0.104349 0.091445 8 1 0 -0.773076 1.331238 -1.397482 9 1 0 -1.279795 -0.243619 -2.013336 10 1 0 0.773076 -1.331238 -1.397482 11 1 0 1.279795 0.243619 -2.013336 12 1 0 -1.223814 -0.234291 2.223111 13 1 0 1.223814 0.234291 2.223111 14 1 0 2.503496 0.104349 0.091445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523667 0.000000 3 C 2.505188 1.487036 0.000000 4 C 2.844512 2.464616 1.340337 0.000000 5 C 2.464616 2.844512 2.423229 1.452706 0.000000 6 C 1.487036 2.505188 2.818464 2.423229 1.340337 7 H 3.472330 2.218570 1.098621 2.129613 3.435397 8 H 2.180624 1.111374 2.114446 3.005499 3.297441 9 H 2.166714 1.109481 2.139749 3.323536 3.849287 10 H 1.111374 2.180624 2.963581 3.297441 3.005499 11 H 1.109481 2.166714 3.435241 3.849287 3.323536 12 H 3.925255 3.478033 2.133671 1.098586 2.193957 13 H 3.478033 3.925255 3.385119 2.193957 1.098586 14 H 2.218570 3.472330 3.914373 3.435397 2.129613 6 7 8 9 10 6 C 0.000000 7 H 3.914373 0.000000 8 H 2.963581 2.696696 0.000000 9 H 3.435241 2.438636 1.765281 0.000000 10 H 2.114446 3.802379 3.078858 2.403429 0.000000 11 H 2.139749 4.343326 2.403429 2.605552 1.765281 12 H 3.385119 2.489673 3.970231 4.236827 4.277798 13 H 2.133671 4.307148 4.277798 4.944081 3.970231 14 H 1.098621 5.011340 3.802379 4.343326 2.696696 11 12 13 14 11 H 0.000000 12 H 4.944081 0.000000 13 H 4.236827 2.492079 0.000000 14 H 2.438636 4.307148 2.489673 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722569 0.241423 -1.185579 2 6 0 0.722569 -0.241423 -1.185579 3 6 0 1.409206 0.008594 0.109526 4 6 0 0.722569 0.074049 1.258764 5 6 0 -0.722569 -0.074049 1.258764 6 6 0 -1.409206 -0.008594 0.109526 7 1 0 2.503496 0.104349 0.091445 8 1 0 0.773076 -1.331238 -1.397481 9 1 0 1.279795 0.243619 -2.013336 10 1 0 -0.773076 1.331238 -1.397481 11 1 0 -1.279795 -0.243619 -2.013336 12 1 0 1.223814 0.234291 2.223111 13 1 0 -1.223814 -0.234291 2.223111 14 1 0 -2.503496 -0.104349 0.091445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445256 5.0877042 2.7017576 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.6745378422 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.03D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.416980287 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18501 -10.18479 -10.18016 -10.18015 -10.17780 Alpha occ. eigenvalues -- -10.17745 -0.83613 -0.73766 -0.73657 -0.61256 Alpha occ. eigenvalues -- -0.58276 -0.50140 -0.47884 -0.43793 -0.41960 Alpha occ. eigenvalues -- -0.40789 -0.38684 -0.36627 -0.32893 -0.31154 Alpha occ. eigenvalues -- -0.30077 -0.20343 Alpha virt. eigenvalues -- -0.01684 0.08864 0.09379 0.13274 0.13853 Alpha virt. eigenvalues -- 0.14889 0.16896 0.17457 0.19347 0.21446 Alpha virt. eigenvalues -- 0.24089 0.26759 0.27418 0.34679 0.42087 Alpha virt. eigenvalues -- 0.48508 0.49364 0.53283 0.55271 0.58700 Alpha virt. eigenvalues -- 0.58896 0.60491 0.61102 0.63684 0.65323 Alpha virt. eigenvalues -- 0.65380 0.66145 0.72564 0.73423 0.77181 Alpha virt. eigenvalues -- 0.82964 0.84564 0.84649 0.86358 0.86673 Alpha virt. eigenvalues -- 0.90335 0.90815 0.93430 0.94371 0.96962 Alpha virt. eigenvalues -- 1.06500 1.06856 1.07744 1.16905 1.24928 Alpha virt. eigenvalues -- 1.34367 1.38020 1.40916 1.50107 1.51951 Alpha virt. eigenvalues -- 1.59222 1.60172 1.72931 1.74191 1.83987 Alpha virt. eigenvalues -- 1.86418 1.89391 1.93804 1.95741 2.01666 Alpha virt. eigenvalues -- 2.04165 2.06546 2.17589 2.21224 2.22747 Alpha virt. eigenvalues -- 2.25321 2.33778 2.38122 2.39932 2.52288 Alpha virt. eigenvalues -- 2.55122 2.57122 2.61668 2.68655 2.70894 Alpha virt. eigenvalues -- 2.75699 2.96335 3.20360 4.10563 4.16304 Alpha virt. eigenvalues -- 4.17882 4.37000 4.38802 4.61521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036272 0.369832 -0.029073 -0.029369 -0.034714 0.373748 2 C 0.369832 5.036272 0.373748 -0.034714 -0.029369 -0.029073 3 C -0.029073 0.373748 4.929963 0.669602 -0.032824 -0.041659 4 C -0.029369 -0.034714 0.669602 4.822882 0.437071 -0.032824 5 C -0.034714 -0.029369 -0.032824 0.437071 4.822882 0.669602 6 C 0.373748 -0.029073 -0.041659 -0.032824 0.669602 4.929963 7 H 0.004283 -0.054045 0.360919 -0.035064 0.005189 0.000270 8 H -0.035329 0.358778 -0.043465 -0.007161 0.003717 0.001429 9 H -0.033356 0.364765 -0.030639 0.002940 0.000812 0.003929 10 H 0.358778 -0.035329 0.001429 0.003717 -0.007161 -0.043465 11 H 0.364765 -0.033356 0.003929 0.000812 0.002940 -0.030639 12 H -0.000117 0.006547 -0.048941 0.360885 -0.048647 0.006071 13 H 0.006547 -0.000117 0.006071 -0.048647 0.360885 -0.048941 14 H -0.054045 0.004283 0.000270 0.005189 -0.035064 0.360919 7 8 9 10 11 12 1 C 0.004283 -0.035329 -0.033356 0.358778 0.364765 -0.000117 2 C -0.054045 0.358778 0.364765 -0.035329 -0.033356 0.006547 3 C 0.360919 -0.043465 -0.030639 0.001429 0.003929 -0.048941 4 C -0.035064 -0.007161 0.002940 0.003717 0.000812 0.360885 5 C 0.005189 0.003717 0.000812 -0.007161 0.002940 -0.048647 6 C 0.000270 0.001429 0.003929 -0.043465 -0.030639 0.006071 7 H 0.604732 0.002598 -0.004858 0.000009 -0.000154 -0.007802 8 H 0.002598 0.610630 -0.037701 0.006582 -0.008267 -0.000181 9 H -0.004858 -0.037701 0.603586 -0.008267 0.000444 -0.000148 10 H 0.000009 0.006582 -0.008267 0.610630 -0.037701 0.000014 11 H -0.000154 -0.008267 0.000444 -0.037701 0.603586 0.000010 12 H -0.007802 -0.000181 -0.000148 0.000014 0.000010 0.616141 13 H -0.000170 0.000014 0.000010 -0.000181 -0.000148 -0.005471 14 H 0.000013 0.000009 -0.000154 0.002598 -0.004858 -0.000170 13 14 1 C 0.006547 -0.054045 2 C -0.000117 0.004283 3 C 0.006071 0.000270 4 C -0.048647 0.005189 5 C 0.360885 -0.035064 6 C -0.048941 0.360919 7 H -0.000170 0.000013 8 H 0.000014 0.000009 9 H 0.000010 -0.000154 10 H -0.000181 0.002598 11 H -0.000148 -0.004858 12 H -0.005471 -0.000170 13 H 0.616141 -0.007802 14 H -0.007802 0.604732 Mulliken charges: 1 1 C -0.298223 2 C -0.298223 3 C -0.119330 4 C -0.115320 5 C -0.115320 6 C -0.119330 7 H 0.124082 8 H 0.148346 9 H 0.138636 10 H 0.148346 11 H 0.138636 12 H 0.121809 13 H 0.121809 14 H 0.124082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011241 2 C -0.011241 3 C 0.004752 4 C 0.006489 5 C 0.006489 6 C 0.004752 Electronic spatial extent (au): = 504.4716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4236 Tot= 0.4236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7535 YY= -38.5368 ZZ= -34.3220 XY= 0.2904 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1173 YY= -2.6661 ZZ= 1.5488 XY= 0.2904 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.2173 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5881 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.8029 XYZ= 0.5852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8104 YYYY= -59.9762 ZZZZ= -305.9356 XXXY= 7.1327 XXXZ= 0.0000 YYYX= 2.5914 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5267 XXZZ= -101.8111 YYZZ= -64.9477 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.2504 N-N= 2.196745378422D+02 E-N=-9.791651245688D+02 KE= 2.311238163232D+02 Symmetry A KE= 1.181691266170D+02 Symmetry B KE= 1.129546897062D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007720242 -0.004133322 -0.017354141 2 6 -0.007720242 0.004133322 -0.017354141 3 6 -0.017663664 -0.005633796 0.008075939 4 6 -0.009304504 -0.002716605 0.009084776 5 6 0.009304504 0.002716605 0.009084776 6 6 0.017663664 0.005633796 0.008075939 7 1 0.006468314 0.001174060 0.002265262 8 1 0.002011311 -0.003986863 0.000094848 9 1 0.003835744 0.004083464 0.004946361 10 1 -0.002011311 0.003986863 0.000094848 11 1 -0.003835744 -0.004083464 0.004946361 12 1 0.001374956 0.001657929 -0.007113045 13 1 -0.001374956 -0.001657929 -0.007113045 14 1 -0.006468314 -0.001174060 0.002265262 ------------------------------------------------------------------- Cartesian Forces: Max 0.017663664 RMS 0.007376579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014924810 RMS 0.003922548 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 --- 0.00783 0.01427 0.01566 0.01769 0.02095 Eigenvalues --- 0.02120 0.02424 0.03885 0.04150 0.05524 Eigenvalues --- 0.05923 0.09521 0.09578 0.09629 0.12183 Eigenvalues --- 0.15990 0.15990 0.16000 0.16000 0.20711 Eigenvalues --- 0.20942 0.21997 0.29066 0.32372 0.32455 Eigenvalues --- 0.32455 0.32655 0.32655 0.33032 0.33835 Eigenvalues --- 0.33835 0.33839 0.33839 0.36882 0.54048 Eigenvalues --- 0.56003 RFO step: Lambda=-3.61542352D-03 EMin= 7.82550747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01628289 RMS(Int)= 0.00019104 Iteration 2 RMS(Cart)= 0.00019721 RMS(Int)= 0.00008202 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008202 ClnCor: largest displacement from symmetrization is 6.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87931 0.00954 0.00000 0.03078 0.03077 2.91008 R2 2.81009 0.01492 0.00000 0.04371 0.04372 2.85381 R3 2.10019 -0.00402 0.00000 -0.01224 -0.01224 2.08796 R4 2.09662 -0.00740 0.00000 -0.02243 -0.02243 2.07419 R5 2.81009 0.01492 0.00000 0.04371 0.04372 2.85381 R6 2.10019 -0.00402 0.00000 -0.01224 -0.01224 2.08796 R7 2.09662 -0.00740 0.00000 -0.02243 -0.02243 2.07419 R8 2.53287 0.00333 0.00000 0.00592 0.00592 2.53879 R9 2.07609 -0.00658 0.00000 -0.01925 -0.01925 2.05684 R10 2.74522 0.01140 0.00000 0.03002 0.03001 2.77523 R11 2.07603 -0.00711 0.00000 -0.02080 -0.02080 2.05523 R12 2.53287 0.00333 0.00000 0.00592 0.00592 2.53879 R13 2.07603 -0.00711 0.00000 -0.02080 -0.02080 2.05523 R14 2.07609 -0.00658 0.00000 -0.01925 -0.01925 2.05684 A1 1.96565 -0.00008 0.00000 -0.00192 -0.00193 1.96371 A2 1.93248 -0.00172 0.00000 -0.01829 -0.01831 1.91418 A3 1.91539 0.00032 0.00000 0.00490 0.00491 1.92030 A4 1.88593 0.00126 0.00000 0.00999 0.00997 1.89590 A5 1.92236 0.00029 0.00000 0.00780 0.00773 1.93009 A6 1.83757 -0.00006 0.00000 -0.00247 -0.00252 1.83505 A7 1.96565 -0.00008 0.00000 -0.00192 -0.00193 1.96371 A8 1.93248 -0.00172 0.00000 -0.01829 -0.01831 1.91418 A9 1.91539 0.00032 0.00000 0.00490 0.00491 1.92030 A10 1.88593 0.00126 0.00000 0.00999 0.00997 1.89590 A11 1.92236 0.00029 0.00000 0.00780 0.00773 1.93009 A12 1.83757 -0.00006 0.00000 -0.00247 -0.00252 1.83505 A13 2.11580 -0.00167 0.00000 -0.00829 -0.00836 2.10744 A14 2.04907 0.00297 0.00000 0.01682 0.01665 2.06572 A15 2.11779 -0.00132 0.00000 -0.00942 -0.00957 2.10822 A16 2.09976 0.00176 0.00000 0.00754 0.00755 2.10731 A17 2.12473 -0.00299 0.00000 -0.01673 -0.01679 2.10795 A18 2.05868 0.00123 0.00000 0.00912 0.00906 2.06774 A19 2.09976 0.00176 0.00000 0.00754 0.00755 2.10731 A20 2.05868 0.00123 0.00000 0.00912 0.00906 2.06774 A21 2.12473 -0.00299 0.00000 -0.01673 -0.01679 2.10795 A22 2.11580 -0.00167 0.00000 -0.00829 -0.00836 2.10744 A23 2.04907 0.00297 0.00000 0.01682 0.01665 2.06572 A24 2.11779 -0.00132 0.00000 -0.00942 -0.00957 2.10822 D1 -0.67533 0.00008 0.00000 -0.00945 -0.00955 -0.68488 D2 1.43843 0.00041 0.00000 -0.01101 -0.01106 1.42737 D3 -2.82364 -0.00047 0.00000 -0.02175 -0.02180 -2.84545 D4 1.43843 0.00041 0.00000 -0.01101 -0.01106 1.42737 D5 -2.73100 0.00074 0.00000 -0.01258 -0.01256 -2.74356 D6 -0.70989 -0.00014 0.00000 -0.02331 -0.02330 -0.73319 D7 -2.82364 -0.00047 0.00000 -0.02175 -0.02180 -2.84545 D8 -0.70989 -0.00014 0.00000 -0.02331 -0.02330 -0.73319 D9 1.31122 -0.00102 0.00000 -0.03404 -0.03405 1.27717 D10 0.47821 -0.00010 0.00000 0.00768 0.00770 0.48591 D11 -2.69769 -0.00083 0.00000 -0.02181 -0.02194 -2.71963 D12 -1.66191 0.00125 0.00000 0.02505 0.02513 -1.63677 D13 1.44538 0.00052 0.00000 -0.00444 -0.00450 1.44087 D14 2.62263 0.00047 0.00000 0.01837 0.01840 2.64103 D15 -0.55327 -0.00026 0.00000 -0.01112 -0.01123 -0.56451 D16 0.47821 -0.00010 0.00000 0.00768 0.00770 0.48591 D17 -2.69769 -0.00083 0.00000 -0.02181 -0.02194 -2.71963 D18 -1.66191 0.00125 0.00000 0.02505 0.02513 -1.63677 D19 1.44538 0.00052 0.00000 -0.00444 -0.00450 1.44087 D20 2.62263 0.00047 0.00000 0.01837 0.01840 2.64103 D21 -0.55327 -0.00026 0.00000 -0.01112 -0.01123 -0.56451 D22 -0.02066 0.00008 0.00000 -0.00472 -0.00464 -0.02530 D23 3.11554 -0.00039 0.00000 -0.02089 -0.02067 3.09487 D24 -3.12659 0.00075 0.00000 0.02542 0.02520 -3.10139 D25 0.00962 0.00029 0.00000 0.00925 0.00917 0.01879 D26 -0.23406 -0.00010 0.00000 0.00227 0.00218 -0.23188 D27 2.91272 0.00036 0.00000 0.01791 0.01793 2.93065 D28 2.91272 0.00036 0.00000 0.01791 0.01793 2.93065 D29 -0.22368 0.00082 0.00000 0.03356 0.03367 -0.19001 D30 -0.02066 0.00008 0.00000 -0.00472 -0.00464 -0.02530 D31 -3.12659 0.00075 0.00000 0.02542 0.02520 -3.10139 D32 3.11554 -0.00039 0.00000 -0.02089 -0.02067 3.09487 D33 0.00962 0.00029 0.00000 0.00925 0.00917 0.01879 Item Value Threshold Converged? Maximum Force 0.014925 0.000450 NO RMS Force 0.003923 0.000300 NO Maximum Displacement 0.052530 0.001800 NO RMS Displacement 0.016225 0.001200 NO Predicted change in Energy=-1.848856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731514 -0.240308 -1.197826 2 6 0 -0.731514 0.240308 -1.197826 3 6 0 -1.427055 -0.024285 0.116261 4 6 0 -0.729795 -0.081152 1.263214 5 6 0 0.729795 0.081152 1.263214 6 6 0 1.427055 0.024285 0.116261 7 1 0 -2.512318 -0.107244 0.119243 8 1 0 -0.766628 1.325323 -1.403518 9 1 0 -1.280443 -0.226375 -2.025860 10 1 0 0.766628 -1.325323 -1.403518 11 1 0 1.280443 0.226375 -2.025860 12 1 0 -1.235086 -0.228590 2.214934 13 1 0 1.235086 0.228590 2.214934 14 1 0 2.512318 0.107244 0.119243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539949 0.000000 3 C 2.536318 1.510169 0.000000 4 C 2.866613 2.481946 1.343468 0.000000 5 C 2.481946 2.866613 2.445122 1.468587 0.000000 6 C 1.510169 2.536318 2.854523 2.445122 1.343468 7 H 3.503544 2.242036 1.088434 2.118192 3.443176 8 H 2.176681 1.104899 2.137132 3.015127 3.301319 9 H 2.175731 1.097614 2.156622 3.338010 3.866993 10 H 1.104899 2.176681 2.968951 3.301319 3.015127 11 H 1.097614 2.175731 3.461510 3.866993 3.338010 12 H 3.938856 3.481434 2.117315 1.087579 2.205101 13 H 3.481434 3.938856 3.399319 2.205101 1.087579 14 H 2.242036 3.503544 3.941569 3.443176 2.118192 6 7 8 9 10 6 C 0.000000 7 H 3.941569 0.000000 8 H 2.968951 2.723689 0.000000 9 H 3.461510 2.476525 1.749023 0.000000 10 H 2.137132 3.814971 3.062156 2.405305 0.000000 11 H 2.156622 4.370103 2.405305 2.600599 1.749023 12 H 3.399319 2.457228 3.965766 4.241037 4.278186 13 H 2.117315 4.306710 4.278186 4.951688 3.965766 14 H 1.088434 5.029212 3.814971 4.370103 2.723689 11 12 13 14 11 H 0.000000 12 H 4.951688 0.000000 13 H 4.241037 2.512124 0.000000 14 H 2.476525 4.306710 2.457228 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730219 0.244215 -1.197584 2 6 0 0.730219 -0.244215 -1.197584 3 6 0 1.427164 0.016655 0.116502 4 6 0 0.730219 0.077249 1.263455 5 6 0 -0.730219 -0.077249 1.263455 6 6 0 -1.427164 -0.016655 0.116502 7 1 0 2.512856 0.093811 0.119484 8 1 0 0.759531 -1.329403 -1.403277 9 1 0 1.281635 0.219526 -2.025619 10 1 0 -0.759531 1.329403 -1.403277 11 1 0 -1.281635 -0.219526 -2.025619 12 1 0 1.236291 0.221984 2.215175 13 1 0 -1.236291 -0.221984 2.215175 14 1 0 -2.512856 -0.093811 0.119484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0478556 5.0321932 2.6598069 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3655085365 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.68D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000270 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418832402 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001086451 -0.001998359 -0.002124285 2 6 -0.001086451 0.001998359 -0.002124285 3 6 -0.000228152 -0.000600648 0.001040107 4 6 0.000557765 0.000574762 -0.000673337 5 6 -0.000557765 -0.000574762 -0.000673337 6 6 0.000228152 0.000600648 0.001040107 7 1 0.000324977 -0.000167642 0.000126042 8 1 0.000320472 -0.000430932 0.001139987 9 1 0.000677270 -0.000392044 0.000475596 10 1 -0.000320472 0.000430932 0.001139987 11 1 -0.000677270 0.000392044 0.000475596 12 1 -0.000152357 0.000142975 0.000015890 13 1 0.000152357 -0.000142975 0.000015890 14 1 -0.000324977 0.000167642 0.000126042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124285 RMS 0.000842218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699222 RMS 0.000322406 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= -1.85D-03 DEPred=-1.85D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5049D-01 Trust test= 1.00D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00779 0.01431 0.01566 0.01758 0.02082 Eigenvalues --- 0.02119 0.02416 0.03881 0.04163 0.05570 Eigenvalues --- 0.06031 0.09474 0.09532 0.09677 0.12176 Eigenvalues --- 0.15912 0.15965 0.15982 0.15998 0.20682 Eigenvalues --- 0.20922 0.21998 0.28658 0.31460 0.32403 Eigenvalues --- 0.32455 0.32579 0.32655 0.32857 0.33781 Eigenvalues --- 0.33835 0.33839 0.33971 0.37710 0.54122 Eigenvalues --- 0.56326 RFO step: Lambda=-9.61192454D-05 EMin= 7.78608196D-03 Quartic linear search produced a step of 0.03472. Iteration 1 RMS(Cart)= 0.00766952 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00004815 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 ClnCor: largest displacement from symmetrization is 1.75D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91008 0.00045 0.00107 0.00119 0.00224 2.91233 R2 2.85381 0.00059 0.00152 0.00118 0.00270 2.85651 R3 2.08796 -0.00064 -0.00042 -0.00190 -0.00232 2.08563 R4 2.07419 -0.00053 -0.00078 -0.00142 -0.00220 2.07199 R5 2.85381 0.00059 0.00152 0.00118 0.00270 2.85651 R6 2.08796 -0.00064 -0.00042 -0.00190 -0.00232 2.08563 R7 2.07419 -0.00053 -0.00078 -0.00142 -0.00220 2.07199 R8 2.53879 -0.00070 0.00021 -0.00132 -0.00111 2.53768 R9 2.05684 -0.00031 -0.00067 -0.00072 -0.00139 2.05545 R10 2.77523 -0.00069 0.00104 -0.00214 -0.00110 2.77413 R11 2.05523 0.00006 -0.00072 0.00045 -0.00027 2.05495 R12 2.53879 -0.00070 0.00021 -0.00132 -0.00111 2.53768 R13 2.05523 0.00006 -0.00072 0.00045 -0.00027 2.05495 R14 2.05684 -0.00031 -0.00067 -0.00072 -0.00139 2.05545 A1 1.96371 -0.00027 -0.00007 -0.00408 -0.00420 1.95951 A2 1.91418 0.00015 -0.00064 0.00127 0.00063 1.91481 A3 1.92030 -0.00036 0.00017 -0.00368 -0.00349 1.91681 A4 1.89590 -0.00017 0.00035 -0.00333 -0.00298 1.89293 A5 1.93009 0.00022 0.00027 0.00130 0.00156 1.93165 A6 1.83505 0.00049 -0.00009 0.00944 0.00935 1.84441 A7 1.96371 -0.00027 -0.00007 -0.00408 -0.00420 1.95951 A8 1.91418 0.00015 -0.00064 0.00127 0.00063 1.91481 A9 1.92030 -0.00036 0.00017 -0.00368 -0.00349 1.91681 A10 1.89590 -0.00017 0.00035 -0.00333 -0.00298 1.89293 A11 1.93009 0.00022 0.00027 0.00130 0.00156 1.93165 A12 1.83505 0.00049 -0.00009 0.00944 0.00935 1.84441 A13 2.10744 -0.00006 -0.00029 -0.00144 -0.00176 2.10568 A14 2.06572 0.00018 0.00058 0.00139 0.00196 2.06769 A15 2.10822 -0.00012 -0.00033 -0.00030 -0.00063 2.10758 A16 2.10731 0.00027 0.00026 0.00031 0.00056 2.10787 A17 2.10795 -0.00026 -0.00058 -0.00080 -0.00138 2.10657 A18 2.06774 -0.00001 0.00031 0.00051 0.00083 2.06857 A19 2.10731 0.00027 0.00026 0.00031 0.00056 2.10787 A20 2.06774 -0.00001 0.00031 0.00051 0.00083 2.06857 A21 2.10795 -0.00026 -0.00058 -0.00080 -0.00138 2.10657 A22 2.10744 -0.00006 -0.00029 -0.00144 -0.00176 2.10568 A23 2.06572 0.00018 0.00058 0.00139 0.00196 2.06769 A24 2.10822 -0.00012 -0.00033 -0.00030 -0.00063 2.10758 D1 -0.68488 -0.00008 -0.00033 -0.01724 -0.01757 -0.70245 D2 1.42737 -0.00037 -0.00038 -0.02331 -0.02369 1.40368 D3 -2.84545 0.00010 -0.00076 -0.01328 -0.01404 -2.85948 D4 1.42737 -0.00037 -0.00038 -0.02331 -0.02369 1.40368 D5 -2.74356 -0.00066 -0.00044 -0.02937 -0.02982 -2.77338 D6 -0.73319 -0.00019 -0.00081 -0.01934 -0.02016 -0.75335 D7 -2.84545 0.00010 -0.00076 -0.01328 -0.01404 -2.85948 D8 -0.73319 -0.00019 -0.00081 -0.01934 -0.02016 -0.75335 D9 1.27717 0.00028 -0.00118 -0.00931 -0.01050 1.26667 D10 0.48591 0.00021 0.00027 0.01528 0.01554 0.50145 D11 -2.71963 0.00015 -0.00076 0.00902 0.00825 -2.71137 D12 -1.63677 0.00032 0.00087 0.01864 0.01951 -1.61726 D13 1.44087 0.00026 -0.00016 0.01239 0.01222 1.45310 D14 2.64103 -0.00029 0.00064 0.00850 0.00913 2.65016 D15 -0.56451 -0.00035 -0.00039 0.00225 0.00185 -0.56266 D16 0.48591 0.00021 0.00027 0.01528 0.01554 0.50145 D17 -2.71963 0.00015 -0.00076 0.00902 0.00825 -2.71137 D18 -1.63677 0.00032 0.00087 0.01864 0.01951 -1.61726 D19 1.44087 0.00026 -0.00016 0.01239 0.01222 1.45310 D20 2.64103 -0.00029 0.00064 0.00850 0.00913 2.65016 D21 -0.56451 -0.00035 -0.00039 0.00225 0.00185 -0.56266 D22 -0.02530 -0.00020 -0.00016 -0.00857 -0.00873 -0.03403 D23 3.09487 -0.00014 -0.00072 -0.00707 -0.00778 3.08709 D24 -3.10139 -0.00014 0.00088 -0.00223 -0.00137 -3.10275 D25 0.01879 -0.00008 0.00032 -0.00073 -0.00042 0.01837 D26 -0.23188 0.00012 0.00008 0.00452 0.00460 -0.22728 D27 2.93065 0.00006 0.00062 0.00307 0.00369 2.93434 D28 2.93065 0.00006 0.00062 0.00307 0.00369 2.93434 D29 -0.19001 0.00001 0.00117 0.00162 0.00279 -0.18722 D30 -0.02530 -0.00020 -0.00016 -0.00857 -0.00873 -0.03403 D31 -3.10139 -0.00014 0.00088 -0.00223 -0.00137 -3.10275 D32 3.09487 -0.00014 -0.00072 -0.00707 -0.00778 3.08709 D33 0.01879 -0.00008 0.00032 -0.00073 -0.00042 0.01837 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.026836 0.001800 NO RMS Displacement 0.007677 0.001200 NO Predicted change in Energy=-4.966793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730649 -0.244801 -1.199106 2 6 0 -0.730649 0.244801 -1.199106 3 6 0 -1.426759 -0.029531 0.114324 4 6 0 -0.729363 -0.082407 1.260696 5 6 0 0.729363 0.082407 1.260696 6 6 0 1.426759 0.029531 0.114324 7 1 0 -2.511029 -0.115743 0.118393 8 1 0 -0.759098 1.331584 -1.389317 9 1 0 -1.277184 -0.215899 -2.030528 10 1 0 0.759098 -1.331584 -1.389317 11 1 0 1.277184 0.215899 -2.030528 12 1 0 -1.235270 -0.229447 2.211987 13 1 0 1.235270 0.229447 2.211987 14 1 0 2.511029 0.115743 0.118393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541136 0.000000 3 C 2.534926 1.511598 0.000000 4 C 2.865072 2.481471 1.342880 0.000000 5 C 2.481471 2.865072 2.444496 1.468007 0.000000 6 C 1.511598 2.534926 2.854130 2.444496 1.342880 7 H 3.501562 2.244003 1.087700 2.116673 3.441549 8 H 2.177272 1.103670 2.135262 3.003802 3.286112 9 H 2.173359 1.096452 2.158124 3.339174 3.866183 10 H 1.103670 2.177272 2.955377 3.286112 3.003802 11 H 1.096452 2.173359 3.460049 3.866183 3.339174 12 H 3.937084 3.480676 2.115850 1.087435 2.204991 13 H 3.480676 3.937084 3.399067 2.204991 1.087435 14 H 2.244003 3.501562 3.940469 3.441549 2.116673 6 7 8 9 10 6 C 0.000000 7 H 3.940469 0.000000 8 H 2.955377 2.727124 0.000000 9 H 3.460049 2.479973 1.753359 0.000000 10 H 2.135262 3.800683 3.065515 2.408806 0.000000 11 H 2.158124 4.367883 2.408806 2.590607 1.753359 12 H 3.399067 2.454308 3.953852 4.242743 4.261642 13 H 2.115850 4.305467 4.261642 4.950726 3.953852 14 H 1.087700 5.027391 3.800683 4.367883 2.727124 11 12 13 14 11 H 0.000000 12 H 4.950726 0.000000 13 H 4.242743 2.512797 0.000000 14 H 2.479973 4.305467 2.454308 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729681 0.247670 -1.197562 2 6 0 0.729681 -0.247670 -1.197562 3 6 0 1.426864 0.023923 0.115869 4 6 0 0.729681 0.079540 1.262241 5 6 0 -0.729681 -0.079540 1.262241 6 6 0 -1.426864 -0.023923 0.115869 7 1 0 2.511465 0.105873 0.119937 8 1 0 0.753859 -1.334557 -1.387773 9 1 0 1.278023 0.210878 -2.028983 10 1 0 -0.753859 1.334557 -1.387773 11 1 0 -1.278023 -0.210878 -2.028983 12 1 0 1.236162 0.224590 2.213531 13 1 0 -1.236162 -0.224590 2.213531 14 1 0 -2.511465 -0.105873 0.119937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0491175 5.0347528 2.6636881 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4265279359 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.80D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001108 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418899053 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000187148 -0.000105720 -0.000371146 2 6 -0.000187148 0.000105720 -0.000371146 3 6 0.000038587 0.000033465 -0.000017889 4 6 0.000622304 0.000106381 -0.000083176 5 6 -0.000622304 -0.000106381 -0.000083176 6 6 -0.000038587 -0.000033465 -0.000017889 7 1 -0.000172202 -0.000162848 0.000008832 8 1 0.000263018 -0.000011838 0.000373555 9 1 0.000035910 -0.000074607 -0.000089819 10 1 -0.000263018 0.000011838 0.000373555 11 1 -0.000035910 0.000074607 -0.000089819 12 1 -0.000075107 -0.000041590 0.000179642 13 1 0.000075107 0.000041590 0.000179642 14 1 0.000172202 0.000162848 0.000008832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622304 RMS 0.000208402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452927 RMS 0.000104767 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= -6.67D-05 DEPred=-4.97D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 7.5762D-01 2.3528D-01 Trust test= 1.34D+00 RLast= 7.84D-02 DXMaxT set to 4.50D-01 ITU= 1 1 0 Eigenvalues --- 0.00478 0.01434 0.01619 0.01759 0.02079 Eigenvalues --- 0.02164 0.02416 0.03919 0.04290 0.05588 Eigenvalues --- 0.05716 0.09288 0.09477 0.09968 0.12126 Eigenvalues --- 0.15924 0.15956 0.15998 0.16044 0.20625 Eigenvalues --- 0.20854 0.21999 0.29124 0.31786 0.32400 Eigenvalues --- 0.32455 0.32633 0.32655 0.32934 0.33835 Eigenvalues --- 0.33839 0.33893 0.34817 0.37950 0.54113 Eigenvalues --- 0.57285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.65875601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48714 -0.48714 Iteration 1 RMS(Cart)= 0.00919967 RMS(Int)= 0.00005628 Iteration 2 RMS(Cart)= 0.00005795 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 ClnCor: largest displacement from symmetrization is 8.91D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91233 -0.00008 0.00109 -0.00087 0.00021 2.91254 R2 2.85651 0.00011 0.00132 0.00019 0.00150 2.85801 R3 2.08563 -0.00008 -0.00113 0.00013 -0.00100 2.08463 R4 2.07199 0.00008 -0.00107 0.00067 -0.00040 2.07159 R5 2.85651 0.00011 0.00132 0.00019 0.00150 2.85801 R6 2.08563 -0.00008 -0.00113 0.00013 -0.00100 2.08463 R7 2.07199 0.00008 -0.00107 0.00067 -0.00040 2.07159 R8 2.53768 0.00013 -0.00054 0.00081 0.00027 2.53795 R9 2.05545 0.00018 -0.00068 0.00093 0.00025 2.05570 R10 2.77413 -0.00045 -0.00053 -0.00081 -0.00133 2.77280 R11 2.05495 0.00020 -0.00013 0.00064 0.00051 2.05547 R12 2.53768 0.00013 -0.00054 0.00081 0.00027 2.53795 R13 2.05495 0.00020 -0.00013 0.00064 0.00051 2.05547 R14 2.05545 0.00018 -0.00068 0.00093 0.00025 2.05570 A1 1.95951 -0.00002 -0.00205 -0.00143 -0.00355 1.95596 A2 1.91481 -0.00011 0.00031 -0.00249 -0.00218 1.91263 A3 1.91681 -0.00005 -0.00170 0.00143 -0.00025 1.91656 A4 1.89293 0.00000 -0.00145 -0.00027 -0.00172 1.89121 A5 1.93165 0.00004 0.00076 0.00158 0.00235 1.93400 A6 1.84441 0.00015 0.00456 0.00127 0.00582 1.85023 A7 1.95951 -0.00002 -0.00205 -0.00143 -0.00355 1.95596 A8 1.91481 -0.00011 0.00031 -0.00249 -0.00218 1.91263 A9 1.91681 -0.00005 -0.00170 0.00143 -0.00025 1.91656 A10 1.89293 0.00000 -0.00145 -0.00027 -0.00172 1.89121 A11 1.93165 0.00004 0.00076 0.00158 0.00235 1.93400 A12 1.84441 0.00015 0.00456 0.00127 0.00582 1.85023 A13 2.10568 -0.00004 -0.00086 -0.00113 -0.00203 2.10365 A14 2.06769 0.00005 0.00096 0.00071 0.00168 2.06936 A15 2.10758 -0.00001 -0.00031 0.00053 0.00023 2.10781 A16 2.10787 0.00005 0.00027 -0.00036 -0.00011 2.10776 A17 2.10657 -0.00001 -0.00067 0.00045 -0.00021 2.10636 A18 2.06857 -0.00004 0.00041 -0.00011 0.00030 2.06887 A19 2.10787 0.00005 0.00027 -0.00036 -0.00011 2.10776 A20 2.06857 -0.00004 0.00041 -0.00011 0.00030 2.06887 A21 2.10657 -0.00001 -0.00067 0.00045 -0.00021 2.10636 A22 2.10568 -0.00004 -0.00086 -0.00113 -0.00203 2.10365 A23 2.06769 0.00005 0.00096 0.00071 0.00168 2.06936 A24 2.10758 -0.00001 -0.00031 0.00053 0.00023 2.10781 D1 -0.70245 -0.00002 -0.00856 -0.00858 -0.01713 -0.71959 D2 1.40368 -0.00011 -0.01154 -0.01157 -0.02312 1.38056 D3 -2.85948 -0.00002 -0.00684 -0.01065 -0.01749 -2.87697 D4 1.40368 -0.00011 -0.01154 -0.01157 -0.02312 1.38056 D5 -2.77338 -0.00020 -0.01453 -0.01457 -0.02910 -2.80247 D6 -0.75335 -0.00011 -0.00982 -0.01365 -0.02347 -0.77682 D7 -2.85948 -0.00002 -0.00684 -0.01065 -0.01749 -2.87697 D8 -0.75335 -0.00011 -0.00982 -0.01365 -0.02347 -0.77682 D9 1.26667 -0.00001 -0.00512 -0.01273 -0.01784 1.24883 D10 0.50145 0.00003 0.00757 0.00499 0.01256 0.51401 D11 -2.71137 0.00004 0.00402 0.00662 0.01063 -2.70074 D12 -1.61726 0.00018 0.00950 0.00921 0.01872 -1.59855 D13 1.45310 0.00020 0.00595 0.01084 0.01679 1.46989 D14 2.65016 -0.00003 0.00445 0.00698 0.01141 2.66158 D15 -0.56266 -0.00001 0.00090 0.00860 0.00949 -0.55317 D16 0.50145 0.00003 0.00757 0.00499 0.01256 0.51401 D17 -2.71137 0.00004 0.00402 0.00662 0.01063 -2.70074 D18 -1.61726 0.00018 0.00950 0.00921 0.01872 -1.59855 D19 1.45310 0.00020 0.00595 0.01084 0.01679 1.46989 D20 2.65016 -0.00003 0.00445 0.00698 0.01141 2.66158 D21 -0.56266 -0.00001 0.00090 0.00860 0.00949 -0.55317 D22 -0.03403 0.00002 -0.00425 0.00254 -0.00171 -0.03574 D23 3.08709 0.00001 -0.00379 0.00067 -0.00312 3.08397 D24 -3.10275 0.00000 -0.00067 0.00088 0.00020 -3.10255 D25 0.01837 -0.00001 -0.00020 -0.00100 -0.00121 0.01716 D26 -0.22728 -0.00003 0.00224 -0.00668 -0.00444 -0.23172 D27 2.93434 -0.00002 0.00180 -0.00485 -0.00305 2.93129 D28 2.93434 -0.00002 0.00180 -0.00485 -0.00305 2.93129 D29 -0.18722 -0.00001 0.00136 -0.00302 -0.00167 -0.18889 D30 -0.03403 0.00002 -0.00425 0.00254 -0.00171 -0.03574 D31 -3.10275 0.00000 -0.00067 0.00088 0.00020 -3.10255 D32 3.08709 0.00001 -0.00379 0.00067 -0.00312 3.08397 D33 0.01837 -0.00001 -0.00020 -0.00100 -0.00121 0.01716 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.027782 0.001800 NO RMS Displacement 0.009209 0.001200 NO Predicted change in Energy=-1.791972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729215 -0.249211 -1.199493 2 6 0 -0.729215 0.249211 -1.199493 3 6 0 -1.426494 -0.033987 0.112352 4 6 0 -0.728597 -0.085970 1.258628 5 6 0 0.728597 0.085970 1.258628 6 6 0 1.426494 0.033987 0.112352 7 1 0 -2.510476 -0.125351 0.116151 8 1 0 -0.747850 1.338162 -1.374876 9 1 0 -1.275774 -0.201197 -2.036240 10 1 0 0.747850 -1.338162 -1.374876 11 1 0 1.275774 0.201197 -2.036240 12 1 0 -1.234090 -0.236352 2.209926 13 1 0 1.234090 0.236352 2.209926 14 1 0 2.510476 0.125351 0.116151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541248 0.000000 3 C 2.532654 1.512393 0.000000 4 C 2.862555 2.480868 1.343023 0.000000 5 C 2.480868 2.862555 2.443922 1.467303 0.000000 6 C 1.512393 2.532654 2.853797 2.443922 1.343023 7 H 3.498836 2.245908 1.087832 2.117049 3.441148 8 H 2.175370 1.103141 2.134290 2.993972 3.268520 9 H 2.173116 1.096239 2.160352 3.341981 3.867315 10 H 1.103141 2.175370 2.939471 3.268520 2.993972 11 H 1.096239 2.173116 3.460348 3.867315 3.341981 12 H 3.934319 3.480633 2.116079 1.087706 2.204767 13 H 3.480633 3.934319 3.398765 2.204767 1.087706 14 H 2.245908 3.498836 3.940194 3.441148 2.117049 6 7 8 9 10 6 C 0.000000 7 H 3.940194 0.000000 8 H 2.939471 2.733474 0.000000 9 H 3.460348 2.482544 1.756625 0.000000 10 H 2.134290 3.782956 3.065914 2.413534 0.000000 11 H 2.160352 4.367506 2.413534 2.583083 1.756625 12 H 3.398765 2.454664 3.945418 4.246516 4.241801 13 H 2.116079 4.305402 4.241801 4.951847 3.945418 14 H 1.087832 5.027206 3.782956 4.367506 2.733474 11 12 13 14 11 H 0.000000 12 H 4.951847 0.000000 13 H 4.246516 2.513037 0.000000 14 H 2.482544 4.305402 2.454664 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728754 0.250556 -1.196942 2 6 0 0.728754 -0.250556 -1.196942 3 6 0 1.426554 0.031355 0.114902 4 6 0 0.728754 0.084626 1.261179 5 6 0 -0.728754 -0.084626 1.261179 6 6 0 -1.426554 -0.031355 0.114902 7 1 0 2.510703 0.120720 0.118702 8 1 0 0.745380 -1.339539 -1.372325 9 1 0 1.276143 0.198844 -2.033689 10 1 0 -0.745380 1.339539 -1.372325 11 1 0 -1.276143 -0.198844 -2.033689 12 1 0 1.234523 0.234075 2.212477 13 1 0 -1.234523 -0.234075 2.212477 14 1 0 -2.510703 -0.120720 0.118702 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0511579 5.0370312 2.6681692 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4786134669 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.92D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001484 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418922230 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000299314 0.000470807 0.000414559 2 6 0.000299314 -0.000470807 0.000414559 3 6 0.000026688 0.000122397 -0.000308634 4 6 0.000126480 0.000054007 0.000099431 5 6 -0.000126480 -0.000054007 0.000099431 6 6 -0.000026688 -0.000122397 -0.000308634 7 1 -0.000063294 -0.000119599 -0.000018181 8 1 0.000027893 0.000205311 -0.000106553 9 1 -0.000127601 0.000141949 -0.000115544 10 1 -0.000027893 -0.000205311 -0.000106553 11 1 0.000127601 -0.000141949 -0.000115544 12 1 0.000026036 -0.000090190 0.000034921 13 1 -0.000026036 0.000090190 0.000034921 14 1 0.000063294 0.000119599 -0.000018181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470807 RMS 0.000189686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238446 RMS 0.000078607 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= -2.32D-05 DEPred=-1.79D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 7.5762D-01 2.4555D-01 Trust test= 1.29D+00 RLast= 8.19D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00304 0.01435 0.01636 0.01760 0.02094 Eigenvalues --- 0.02173 0.02416 0.03945 0.04342 0.05606 Eigenvalues --- 0.06654 0.09371 0.09433 0.10479 0.12090 Eigenvalues --- 0.15889 0.15953 0.15998 0.16021 0.20572 Eigenvalues --- 0.20814 0.21999 0.29313 0.32341 0.32394 Eigenvalues --- 0.32455 0.32655 0.32913 0.33383 0.33835 Eigenvalues --- 0.33839 0.33936 0.34041 0.37208 0.54099 Eigenvalues --- 0.57934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.27114594D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59812 -0.82055 0.22243 Iteration 1 RMS(Cart)= 0.00655004 RMS(Int)= 0.00002125 Iteration 2 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 6.06D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91254 -0.00024 -0.00037 -0.00076 -0.00114 2.91140 R2 2.85801 -0.00018 0.00030 -0.00053 -0.00024 2.85777 R3 2.08463 0.00022 -0.00008 0.00064 0.00055 2.08519 R4 2.07159 0.00009 0.00025 -0.00026 -0.00001 2.07158 R5 2.85801 -0.00018 0.00030 -0.00053 -0.00024 2.85777 R6 2.08463 0.00022 -0.00008 0.00064 0.00055 2.08519 R7 2.07159 0.00009 0.00025 -0.00026 -0.00001 2.07158 R8 2.53795 0.00014 0.00041 -0.00006 0.00035 2.53830 R9 2.05570 0.00007 0.00046 -0.00036 0.00010 2.05581 R10 2.77280 -0.00010 -0.00055 0.00015 -0.00040 2.77241 R11 2.05547 0.00003 0.00037 -0.00025 0.00011 2.05558 R12 2.53795 0.00014 0.00041 -0.00006 0.00035 2.53830 R13 2.05547 0.00003 0.00037 -0.00025 0.00011 2.05558 R14 2.05570 0.00007 0.00046 -0.00036 0.00010 2.05581 A1 1.95596 0.00005 -0.00119 -0.00092 -0.00212 1.95384 A2 1.91263 -0.00005 -0.00145 0.00081 -0.00064 1.91199 A3 1.91656 0.00006 0.00063 0.00042 0.00105 1.91761 A4 1.89121 0.00006 -0.00036 0.00082 0.00046 1.89166 A5 1.93400 -0.00006 0.00106 -0.00018 0.00089 1.93489 A6 1.85023 -0.00007 0.00140 -0.00092 0.00048 1.85070 A7 1.95596 0.00005 -0.00119 -0.00092 -0.00212 1.95384 A8 1.91263 -0.00005 -0.00145 0.00081 -0.00064 1.91199 A9 1.91656 0.00006 0.00063 0.00042 0.00105 1.91761 A10 1.89121 0.00006 -0.00036 0.00082 0.00046 1.89166 A11 1.93400 -0.00006 0.00106 -0.00018 0.00089 1.93489 A12 1.85023 -0.00007 0.00140 -0.00092 0.00048 1.85070 A13 2.10365 -0.00002 -0.00082 -0.00067 -0.00150 2.10215 A14 2.06936 0.00001 0.00057 0.00052 0.00109 2.07046 A15 2.10781 0.00001 0.00028 0.00022 0.00050 2.10832 A16 2.10776 -0.00004 -0.00019 -0.00023 -0.00043 2.10734 A17 2.10636 0.00005 0.00018 0.00014 0.00032 2.10668 A18 2.06887 -0.00002 -0.00001 0.00012 0.00012 2.06898 A19 2.10776 -0.00004 -0.00019 -0.00023 -0.00043 2.10734 A20 2.06887 -0.00002 -0.00001 0.00012 0.00012 2.06898 A21 2.10636 0.00005 0.00018 0.00014 0.00032 2.10668 A22 2.10365 -0.00002 -0.00082 -0.00067 -0.00150 2.10215 A23 2.06936 0.00001 0.00057 0.00052 0.00109 2.07046 A24 2.10781 0.00001 0.00028 0.00022 0.00050 2.10832 D1 -0.71959 -0.00007 -0.00634 -0.00562 -0.01196 -0.73155 D2 1.38056 0.00000 -0.00856 -0.00463 -0.01319 1.36737 D3 -2.87697 -0.00007 -0.00734 -0.00504 -0.01238 -2.88935 D4 1.38056 0.00000 -0.00856 -0.00463 -0.01319 1.36737 D5 -2.80247 0.00007 -0.01077 -0.00365 -0.01442 -2.81689 D6 -0.77682 -0.00001 -0.00955 -0.00406 -0.01361 -0.79043 D7 -2.87697 -0.00007 -0.00734 -0.00504 -0.01238 -2.88935 D8 -0.77682 -0.00001 -0.00955 -0.00406 -0.01361 -0.79043 D9 1.24883 -0.00008 -0.00834 -0.00447 -0.01280 1.23603 D10 0.51401 0.00002 0.00405 0.00412 0.00817 0.52218 D11 -2.70074 0.00005 0.00452 0.00516 0.00968 -2.69106 D12 -1.59855 0.00001 0.00685 0.00314 0.00999 -1.58856 D13 1.46989 0.00004 0.00732 0.00418 0.01151 1.48139 D14 2.66158 0.00009 0.00479 0.00387 0.00866 2.67024 D15 -0.55317 0.00012 0.00526 0.00491 0.01017 -0.54300 D16 0.51401 0.00002 0.00405 0.00412 0.00817 0.52218 D17 -2.70074 0.00005 0.00452 0.00516 0.00968 -2.69106 D18 -1.59855 0.00001 0.00685 0.00314 0.00999 -1.58856 D19 1.46989 0.00004 0.00732 0.00418 0.01151 1.48139 D20 2.66158 0.00009 0.00479 0.00387 0.00866 2.67024 D21 -0.55317 0.00012 0.00526 0.00491 0.01017 -0.54300 D22 -0.03574 0.00003 0.00092 -0.00087 0.00005 -0.03569 D23 3.08397 0.00004 -0.00013 0.00097 0.00084 3.08481 D24 -3.10255 0.00001 0.00043 -0.00195 -0.00152 -3.10407 D25 0.01716 0.00001 -0.00063 -0.00010 -0.00073 0.01643 D26 -0.23172 -0.00004 -0.00368 -0.00093 -0.00460 -0.23632 D27 2.93129 -0.00005 -0.00265 -0.00273 -0.00538 2.92591 D28 2.93129 -0.00005 -0.00265 -0.00273 -0.00538 2.92591 D29 -0.18889 -0.00005 -0.00162 -0.00454 -0.00615 -0.19504 D30 -0.03574 0.00003 0.00092 -0.00087 0.00005 -0.03569 D31 -3.10255 0.00001 0.00043 -0.00195 -0.00152 -3.10407 D32 3.08397 0.00004 -0.00013 0.00097 0.00084 3.08481 D33 0.01716 0.00001 -0.00063 -0.00010 -0.00073 0.01643 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.021925 0.001800 NO RMS Displacement 0.006555 0.001200 NO Predicted change in Energy=-4.425424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727739 -0.252571 -1.198760 2 6 0 -0.727739 0.252571 -1.198760 3 6 0 -1.426198 -0.036075 0.111123 4 6 0 -0.728199 -0.088418 1.257539 5 6 0 0.728199 0.088418 1.257539 6 6 0 1.426198 0.036075 0.111123 7 1 0 -2.509805 -0.132415 0.113861 8 1 0 -0.740101 1.343059 -1.366835 9 1 0 -1.275618 -0.189595 -2.039025 10 1 0 0.740101 -1.343059 -1.366835 11 1 0 1.275618 0.189595 -2.039025 12 1 0 -1.232967 -0.243427 2.208546 13 1 0 1.232967 0.243427 2.208546 14 1 0 2.509805 0.132415 0.113861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540644 0.000000 3 C 2.530239 1.512268 0.000000 4 C 2.860088 2.479854 1.343210 0.000000 5 C 2.479854 2.860088 2.443602 1.467094 0.000000 6 C 1.512268 2.530239 2.853308 2.443602 1.343210 7 H 3.495583 2.246541 1.087885 2.117560 3.441139 8 H 2.174589 1.103434 2.134736 2.989416 3.258430 9 H 2.173350 1.096233 2.160874 3.343238 3.867804 10 H 1.103434 2.174589 2.930088 3.258430 2.989416 11 H 1.096233 2.173350 3.460328 3.867804 3.343238 12 H 3.931181 3.480087 2.116487 1.087765 2.204701 13 H 3.480087 3.931181 3.398303 2.204701 1.087765 14 H 2.246541 3.495583 3.939609 3.441139 2.117560 6 7 8 9 10 6 C 0.000000 7 H 3.939609 0.000000 8 H 2.930088 2.738857 0.000000 9 H 3.460328 2.482217 1.757170 0.000000 10 H 2.134736 3.770943 3.066958 2.417735 0.000000 11 H 2.160874 4.366697 2.417735 2.579262 1.757170 12 H 3.398303 2.455676 3.942487 4.248126 4.229129 13 H 2.116487 4.305498 4.229129 4.952006 3.942487 14 H 1.087885 5.026592 3.770943 4.366697 2.738857 11 12 13 14 11 H 0.000000 12 H 4.952006 0.000000 13 H 4.248126 2.513535 0.000000 14 H 2.482217 4.305498 2.455676 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728079 0.251590 -1.195849 2 6 0 0.728079 -0.251590 -1.195849 3 6 0 1.426148 0.037997 0.114034 4 6 0 0.728079 0.089399 1.260450 5 6 0 -0.728079 -0.089399 1.260450 6 6 0 -1.426148 -0.037997 0.114034 7 1 0 2.509624 0.135798 0.116772 8 1 0 0.741911 -1.342060 -1.363924 9 1 0 1.275362 0.191314 -2.036114 10 1 0 -0.741911 1.342060 -1.363924 11 1 0 -1.275362 -0.191314 -2.036114 12 1 0 1.232638 0.245089 2.211457 13 1 0 -1.232638 -0.245089 2.211457 14 1 0 -2.509624 -0.135798 0.116772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0531867 5.0401213 2.6720377 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5332363589 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.98D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001757 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418930252 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000252396 0.000324144 0.000256127 2 6 0.000252396 -0.000324144 0.000256127 3 6 0.000002658 0.000092556 -0.000152127 4 6 -0.000062745 -0.000046634 0.000078519 5 6 0.000062745 0.000046634 0.000078519 6 6 -0.000002658 -0.000092556 -0.000152127 7 1 -0.000013155 -0.000042954 0.000006217 8 1 -0.000003939 0.000063907 -0.000111334 9 1 -0.000097530 0.000091804 -0.000078361 10 1 0.000003939 -0.000063907 -0.000111334 11 1 0.000097530 -0.000091804 -0.000078361 12 1 0.000026796 -0.000058851 0.000000958 13 1 -0.000026796 0.000058851 0.000000958 14 1 0.000013155 0.000042954 0.000006217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324144 RMS 0.000124438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180137 RMS 0.000046077 Search for a local minimum. Step number 5 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 5 DE= -8.02D-06 DEPred=-4.43D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 7.5762D-01 1.5962D-01 Trust test= 1.81D+00 RLast= 5.32D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00253 0.01436 0.01528 0.01761 0.02087 Eigenvalues --- 0.02189 0.02416 0.03954 0.04385 0.05611 Eigenvalues --- 0.06488 0.09348 0.09413 0.10139 0.12073 Eigenvalues --- 0.15894 0.15955 0.15976 0.15998 0.20532 Eigenvalues --- 0.20801 0.21999 0.28500 0.31405 0.32389 Eigenvalues --- 0.32455 0.32652 0.32655 0.32913 0.33835 Eigenvalues --- 0.33839 0.33936 0.34347 0.38277 0.54087 Eigenvalues --- 0.57585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.48633467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52410 -0.55822 -0.08509 0.11921 Iteration 1 RMS(Cart)= 0.00259463 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 ClnCor: largest displacement from symmetrization is 4.52D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91140 -0.00018 -0.00087 -0.00028 -0.00115 2.91024 R2 2.85777 -0.00006 -0.00050 0.00020 -0.00030 2.85747 R3 2.08519 0.00008 0.00060 -0.00021 0.00039 2.08558 R4 2.07158 0.00007 0.00027 -0.00005 0.00022 2.07180 R5 2.85777 -0.00006 -0.00050 0.00020 -0.00030 2.85747 R6 2.08519 0.00008 0.00060 -0.00021 0.00039 2.08558 R7 2.07158 0.00007 0.00027 -0.00005 0.00022 2.07180 R8 2.53830 0.00007 0.00031 -0.00012 0.00019 2.53848 R9 2.05581 0.00002 0.00021 -0.00020 0.00001 2.05581 R10 2.77241 0.00005 -0.00003 0.00019 0.00015 2.77256 R11 2.05558 0.00000 0.00007 -0.00008 -0.00001 2.05557 R12 2.53830 0.00007 0.00031 -0.00012 0.00019 2.53848 R13 2.05558 0.00000 0.00007 -0.00008 -0.00001 2.05557 R14 2.05581 0.00002 0.00021 -0.00020 0.00001 2.05581 A1 1.95384 0.00003 -0.00049 -0.00007 -0.00055 1.95330 A2 1.91199 -0.00003 -0.00033 -0.00003 -0.00036 1.91164 A3 1.91761 0.00005 0.00098 0.00010 0.00107 1.91868 A4 1.89166 0.00004 0.00065 0.00006 0.00072 1.89238 A5 1.93489 -0.00003 0.00020 0.00002 0.00022 1.93511 A6 1.85070 -0.00006 -0.00106 -0.00009 -0.00115 1.84955 A7 1.95384 0.00003 -0.00049 -0.00007 -0.00055 1.95330 A8 1.91199 -0.00003 -0.00033 -0.00003 -0.00036 1.91164 A9 1.91761 0.00005 0.00098 0.00010 0.00107 1.91868 A10 1.89166 0.00004 0.00065 0.00006 0.00072 1.89238 A11 1.93489 -0.00003 0.00020 0.00002 0.00022 1.93511 A12 1.85070 -0.00006 -0.00106 -0.00009 -0.00115 1.84955 A13 2.10215 0.00001 -0.00051 0.00005 -0.00045 2.10170 A14 2.07046 0.00001 0.00028 0.00021 0.00048 2.07094 A15 2.10832 -0.00002 0.00033 -0.00024 0.00008 2.10840 A16 2.10734 -0.00004 -0.00029 -0.00010 -0.00038 2.10695 A17 2.10668 0.00004 0.00034 0.00002 0.00036 2.10704 A18 2.06898 0.00000 -0.00005 0.00007 0.00003 2.06901 A19 2.10734 -0.00004 -0.00029 -0.00010 -0.00038 2.10695 A20 2.06898 0.00000 -0.00005 0.00007 0.00003 2.06901 A21 2.10668 0.00004 0.00034 0.00002 0.00036 2.10704 A22 2.10215 0.00001 -0.00051 0.00005 -0.00045 2.10170 A23 2.07046 0.00001 0.00028 0.00021 0.00048 2.07094 A24 2.10832 -0.00002 0.00033 -0.00024 0.00008 2.10840 D1 -0.73155 -0.00002 -0.00359 -0.00024 -0.00384 -0.73539 D2 1.36737 0.00003 -0.00330 -0.00023 -0.00353 1.36384 D3 -2.88935 -0.00004 -0.00422 -0.00029 -0.00451 -2.89386 D4 1.36737 0.00003 -0.00330 -0.00023 -0.00353 1.36384 D5 -2.81689 0.00007 -0.00301 -0.00021 -0.00322 -2.82012 D6 -0.79043 0.00001 -0.00393 -0.00028 -0.00421 -0.79464 D7 -2.88935 -0.00004 -0.00422 -0.00029 -0.00451 -2.89386 D8 -0.79043 0.00001 -0.00393 -0.00028 -0.00421 -0.79464 D9 1.23603 -0.00005 -0.00485 -0.00034 -0.00519 1.23084 D10 0.52218 -0.00001 0.00200 0.00005 0.00204 0.52422 D11 -2.69106 0.00001 0.00373 0.00025 0.00398 -2.68708 D12 -1.58856 -0.00001 0.00227 0.00008 0.00235 -1.58620 D13 1.48139 0.00000 0.00400 0.00029 0.00429 1.48568 D14 2.67024 0.00006 0.00306 0.00013 0.00320 2.67343 D15 -0.54300 0.00008 0.00479 0.00034 0.00513 -0.53787 D16 0.52218 -0.00001 0.00200 0.00005 0.00204 0.52422 D17 -2.69106 0.00001 0.00373 0.00025 0.00398 -2.68708 D18 -1.58856 -0.00001 0.00227 0.00008 0.00235 -1.58620 D19 1.48139 0.00000 0.00400 0.00029 0.00429 1.48568 D20 2.67024 0.00006 0.00306 0.00013 0.00320 2.67343 D21 -0.54300 0.00008 0.00479 0.00034 0.00513 -0.53787 D22 -0.03569 0.00004 0.00112 0.00046 0.00158 -0.03411 D23 3.08481 0.00003 0.00147 0.00038 0.00185 3.08666 D24 -3.10407 0.00002 -0.00064 0.00023 -0.00041 -3.10448 D25 0.01643 0.00002 -0.00029 0.00015 -0.00014 0.01629 D26 -0.23632 -0.00003 -0.00281 -0.00071 -0.00351 -0.23984 D27 2.92591 -0.00003 -0.00315 -0.00063 -0.00378 2.92213 D28 2.92591 -0.00003 -0.00315 -0.00063 -0.00378 2.92213 D29 -0.19504 -0.00002 -0.00350 -0.00054 -0.00404 -0.19908 D30 -0.03569 0.00004 0.00112 0.00046 0.00158 -0.03411 D31 -3.10407 0.00002 -0.00064 0.00023 -0.00041 -3.10448 D32 3.08481 0.00003 0.00147 0.00038 0.00185 3.08666 D33 0.01643 0.00002 -0.00029 0.00015 -0.00014 0.01629 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008933 0.001800 NO RMS Displacement 0.002595 0.001200 NO Predicted change in Energy=-1.097698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727008 -0.253745 -1.198268 2 6 0 -0.727008 0.253745 -1.198268 3 6 0 -1.426039 -0.036377 0.110801 4 6 0 -0.728090 -0.089641 1.257320 5 6 0 0.728090 0.089641 1.257320 6 6 0 1.426039 0.036377 0.110801 7 1 0 -2.509461 -0.134854 0.113059 8 1 0 -0.736980 1.344712 -1.364741 9 1 0 -1.275962 -0.184868 -2.039843 10 1 0 0.736980 -1.344712 -1.364741 11 1 0 1.275962 0.184868 -2.039843 12 1 0 -1.232386 -0.247404 2.208120 13 1 0 1.232386 0.247404 2.208120 14 1 0 2.509461 0.134854 0.113059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540035 0.000000 3 C 2.529135 1.512110 0.000000 4 C 2.859048 2.479482 1.343308 0.000000 5 C 2.479482 2.859048 2.443493 1.467174 0.000000 6 C 1.512110 2.529135 2.853006 2.443493 1.343308 7 H 3.494058 2.246714 1.087890 2.117702 3.441143 8 H 2.173945 1.103641 2.135283 2.988754 3.255279 9 H 2.173680 1.096349 2.160982 3.343728 3.868186 10 H 1.103641 2.173945 2.927049 3.255279 2.988754 11 H 1.096349 2.173680 3.460496 3.868186 3.343728 12 H 3.929726 3.479948 2.116785 1.087761 2.204786 13 H 3.479948 3.929726 3.398014 2.204786 1.087761 14 H 2.246714 3.494058 3.939224 3.441143 2.117702 6 7 8 9 10 6 C 0.000000 7 H 3.939224 0.000000 8 H 2.927049 2.741295 0.000000 9 H 3.460496 2.481734 1.756667 0.000000 10 H 2.135283 3.766567 3.066849 2.419285 0.000000 11 H 2.160982 4.366536 2.419285 2.578570 1.756667 12 H 3.398014 2.456190 3.942790 4.248647 4.224668 13 H 2.116785 4.305441 4.224668 4.952157 3.942790 14 H 1.087890 5.026163 3.766567 4.366536 2.741295 11 12 13 14 11 H 0.000000 12 H 4.952157 0.000000 13 H 4.248647 2.513948 0.000000 14 H 2.481734 4.305441 2.456190 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727804 0.251453 -1.195346 2 6 0 0.727804 -0.251453 -1.195346 3 6 0 1.425917 0.040869 0.113723 4 6 0 0.727804 0.091934 1.260242 5 6 0 -0.727804 -0.091934 1.260242 6 6 0 -1.425917 -0.040869 0.113723 7 1 0 2.509024 0.142758 0.115981 8 1 0 0.741212 -1.342384 -1.361819 9 1 0 1.275374 0.188886 -2.036921 10 1 0 -0.741212 1.342384 -1.361819 11 1 0 -1.275374 -0.188886 -2.036921 12 1 0 1.231600 0.251284 2.211042 13 1 0 -1.231600 -0.251284 2.211042 14 1 0 -2.509024 -0.142758 0.115981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543711 5.0411373 2.6735568 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5559459015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000925 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418932202 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038651 0.000006373 0.000004146 2 6 0.000038651 -0.000006373 0.000004146 3 6 -0.000002169 -0.000007648 -0.000005138 4 6 -0.000044396 -0.000001613 0.000008511 5 6 0.000044396 0.000001613 0.000008511 6 6 0.000002169 0.000007648 -0.000005138 7 1 -0.000003363 -0.000015405 0.000002959 8 1 -0.000012963 -0.000003773 -0.000008370 9 1 -0.000010152 -0.000000741 0.000001165 10 1 0.000012963 0.000003773 -0.000008370 11 1 0.000010152 0.000000741 0.000001165 12 1 0.000003466 -0.000011037 -0.000003273 13 1 -0.000003466 0.000011037 -0.000003273 14 1 0.000003363 0.000015405 0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044396 RMS 0.000014551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039264 RMS 0.000006190 Search for a local minimum. Step number 6 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 5 6 DE= -1.95D-06 DEPred=-1.10D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 7.5762D-01 5.9536D-02 Trust test= 1.78D+00 RLast= 1.98D-02 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01405 0.01436 0.01760 0.02060 Eigenvalues --- 0.02177 0.02416 0.03954 0.04386 0.05486 Eigenvalues --- 0.05611 0.09211 0.09411 0.09634 0.12072 Eigenvalues --- 0.15904 0.15957 0.15998 0.16017 0.20519 Eigenvalues --- 0.20787 0.21999 0.27989 0.31820 0.32387 Eigenvalues --- 0.32455 0.32634 0.32655 0.32938 0.33835 Eigenvalues --- 0.33839 0.33924 0.34544 0.38304 0.54082 Eigenvalues --- 0.57309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09128 -0.09461 -0.02179 0.03886 -0.01374 Iteration 1 RMS(Cart)= 0.00010327 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 2.59D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91024 -0.00001 -0.00008 -0.00001 -0.00008 2.91016 R2 2.85747 0.00001 -0.00003 0.00004 0.00001 2.85749 R3 2.08558 0.00000 0.00003 -0.00002 0.00001 2.08559 R4 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R5 2.85747 0.00001 -0.00003 0.00004 0.00001 2.85749 R6 2.08558 0.00000 0.00003 -0.00002 0.00001 2.08559 R7 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R8 2.53848 0.00000 -0.00001 0.00001 0.00001 2.53849 R9 2.05581 0.00000 -0.00002 0.00004 0.00001 2.05583 R10 2.77256 0.00004 0.00003 0.00009 0.00012 2.77268 R11 2.05557 0.00000 -0.00002 0.00001 -0.00001 2.05556 R12 2.53848 0.00000 -0.00001 0.00001 0.00001 2.53849 R13 2.05557 0.00000 -0.00002 0.00001 -0.00001 2.05556 R14 2.05581 0.00000 -0.00002 0.00004 0.00001 2.05583 A1 1.95330 0.00000 -0.00001 0.00000 -0.00001 1.95328 A2 1.91164 0.00000 0.00003 0.00003 0.00006 1.91169 A3 1.91868 0.00001 0.00005 0.00004 0.00009 1.91877 A4 1.89238 0.00000 0.00007 -0.00001 0.00006 1.89244 A5 1.93511 -0.00001 -0.00002 -0.00006 -0.00008 1.93503 A6 1.84955 -0.00001 -0.00012 0.00002 -0.00011 1.84945 A7 1.95330 0.00000 -0.00001 0.00000 -0.00001 1.95328 A8 1.91164 0.00000 0.00003 0.00003 0.00006 1.91169 A9 1.91868 0.00001 0.00005 0.00004 0.00009 1.91877 A10 1.89238 0.00000 0.00007 -0.00001 0.00006 1.89244 A11 1.93511 -0.00001 -0.00002 -0.00006 -0.00008 1.93503 A12 1.84955 -0.00001 -0.00012 0.00002 -0.00011 1.84945 A13 2.10170 0.00000 -0.00001 0.00000 -0.00001 2.10169 A14 2.07094 0.00000 0.00003 0.00001 0.00004 2.07098 A15 2.10840 0.00000 -0.00001 -0.00001 -0.00002 2.10838 A16 2.10695 -0.00001 -0.00002 -0.00001 -0.00003 2.10692 A17 2.10704 0.00000 0.00002 0.00000 0.00002 2.10706 A18 2.06901 0.00000 0.00001 0.00001 0.00001 2.06902 A19 2.10695 -0.00001 -0.00002 -0.00001 -0.00003 2.10692 A20 2.06901 0.00000 0.00001 0.00001 0.00001 2.06902 A21 2.10704 0.00000 0.00002 0.00000 0.00002 2.10706 A22 2.10170 0.00000 -0.00001 0.00000 -0.00001 2.10169 A23 2.07094 0.00000 0.00003 0.00001 0.00004 2.07098 A24 2.10840 0.00000 -0.00001 -0.00001 -0.00002 2.10838 D1 -0.73539 0.00000 -0.00012 -0.00003 -0.00016 -0.73554 D2 1.36384 0.00000 -0.00002 -0.00003 -0.00006 1.36379 D3 -2.89386 0.00000 -0.00012 0.00002 -0.00010 -2.89396 D4 1.36384 0.00000 -0.00002 -0.00003 -0.00006 1.36379 D5 -2.82012 0.00000 0.00008 -0.00003 0.00004 -2.82007 D6 -0.79464 0.00000 -0.00003 0.00003 0.00000 -0.79464 D7 -2.89386 0.00000 -0.00012 0.00002 -0.00010 -2.89396 D8 -0.79464 0.00000 -0.00003 0.00003 0.00000 -0.79464 D9 1.23084 0.00000 -0.00013 0.00008 -0.00005 1.23080 D10 0.52422 0.00000 0.00006 0.00004 0.00010 0.52432 D11 -2.68708 0.00000 0.00018 0.00004 0.00022 -2.68686 D12 -1.58620 0.00000 -0.00002 0.00002 0.00000 -1.58621 D13 1.48568 0.00000 0.00010 0.00002 0.00012 1.48580 D14 2.67343 0.00001 0.00010 0.00004 0.00014 2.67357 D15 -0.53787 0.00001 0.00022 0.00004 0.00026 -0.53761 D16 0.52422 0.00000 0.00006 0.00004 0.00010 0.52432 D17 -2.68708 0.00000 0.00018 0.00004 0.00022 -2.68686 D18 -1.58620 0.00000 -0.00002 0.00002 0.00000 -1.58621 D19 1.48568 0.00000 0.00010 0.00002 0.00012 1.48580 D20 2.67343 0.00001 0.00010 0.00004 0.00014 2.67357 D21 -0.53787 0.00001 0.00022 0.00004 0.00026 -0.53761 D22 -0.03411 0.00000 0.00007 -0.00004 0.00002 -0.03409 D23 3.08666 0.00000 0.00014 0.00003 0.00017 3.08683 D24 -3.10448 0.00000 -0.00006 -0.00005 -0.00010 -3.10458 D25 0.01629 0.00000 0.00001 0.00003 0.00004 0.01633 D26 -0.23984 0.00000 -0.00013 0.00005 -0.00008 -0.23992 D27 2.92213 0.00000 -0.00020 -0.00002 -0.00022 2.92191 D28 2.92213 0.00000 -0.00020 -0.00002 -0.00022 2.92191 D29 -0.19908 0.00000 -0.00027 -0.00009 -0.00036 -0.19945 D30 -0.03411 0.00000 0.00007 -0.00004 0.00002 -0.03409 D31 -3.10448 0.00000 -0.00006 -0.00005 -0.00010 -3.10458 D32 3.08666 0.00000 0.00014 0.00003 0.00017 3.08683 D33 0.01629 0.00000 0.00001 0.00003 0.00004 0.01633 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.022891D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9157 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5286 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9323 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.4254 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.8738 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9157 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5286 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9323 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4254 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.8738 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9716 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4185 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.6563 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.8025 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7196 -DE/DX = 0.0 ! ! A17 A(3,4,12) 120.7244 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.5456 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7196 -DE/DX = 0.0 ! ! A20 A(4,5,13) 118.5456 -DE/DX = 0.0 ! ! A21 A(6,5,13) 120.7244 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4185 -DE/DX = 0.0 ! ! A23 A(1,6,14) 118.6563 -DE/DX = 0.0 ! ! A24 A(5,6,14) 120.8025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1346 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.1423 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -165.8062 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 78.1423 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.5808 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.5293 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -165.8062 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.5293 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.5222 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0358 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -153.9584 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -90.8826 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) 85.1232 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 153.1764 -DE/DX = 0.0 ! ! D15 D(11,1,6,14) -30.8178 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0358 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -153.9584 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8826 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 85.1232 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 153.1764 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -30.8178 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9544 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 176.8526 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) -177.8736 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 0.9334 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7415 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 167.4259 -DE/DX = 0.0 ! ! D28 D(12,4,5,6) 167.4259 -DE/DX = 0.0 ! ! D29 D(12,4,5,13) -11.4067 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9544 -DE/DX = 0.0 ! ! D31 D(4,5,6,14) -177.8736 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 176.8526 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 0.9334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727008 -0.253745 -1.198268 2 6 0 -0.727008 0.253745 -1.198268 3 6 0 -1.426039 -0.036377 0.110801 4 6 0 -0.728090 -0.089641 1.257320 5 6 0 0.728090 0.089641 1.257320 6 6 0 1.426039 0.036377 0.110801 7 1 0 -2.509461 -0.134854 0.113059 8 1 0 -0.736980 1.344712 -1.364741 9 1 0 -1.275962 -0.184868 -2.039843 10 1 0 0.736980 -1.344712 -1.364741 11 1 0 1.275962 0.184868 -2.039843 12 1 0 -1.232386 -0.247404 2.208120 13 1 0 1.232386 0.247404 2.208120 14 1 0 2.509461 0.134854 0.113059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540035 0.000000 3 C 2.529135 1.512110 0.000000 4 C 2.859048 2.479482 1.343308 0.000000 5 C 2.479482 2.859048 2.443493 1.467174 0.000000 6 C 1.512110 2.529135 2.853006 2.443493 1.343308 7 H 3.494058 2.246714 1.087890 2.117702 3.441143 8 H 2.173945 1.103641 2.135283 2.988754 3.255279 9 H 2.173680 1.096349 2.160982 3.343728 3.868186 10 H 1.103641 2.173945 2.927049 3.255279 2.988754 11 H 1.096349 2.173680 3.460496 3.868186 3.343728 12 H 3.929726 3.479948 2.116785 1.087761 2.204786 13 H 3.479948 3.929726 3.398014 2.204786 1.087761 14 H 2.246714 3.494058 3.939224 3.441143 2.117702 6 7 8 9 10 6 C 0.000000 7 H 3.939224 0.000000 8 H 2.927049 2.741295 0.000000 9 H 3.460496 2.481734 1.756667 0.000000 10 H 2.135283 3.766567 3.066849 2.419285 0.000000 11 H 2.160982 4.366536 2.419285 2.578570 1.756667 12 H 3.398014 2.456190 3.942790 4.248647 4.224668 13 H 2.116785 4.305441 4.224668 4.952157 3.942790 14 H 1.087890 5.026163 3.766567 4.366536 2.741295 11 12 13 14 11 H 0.000000 12 H 4.952157 0.000000 13 H 4.248647 2.513948 0.000000 14 H 2.481734 4.305441 2.456190 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727804 0.251453 -1.195346 2 6 0 0.727804 -0.251453 -1.195346 3 6 0 1.425917 0.040869 0.113723 4 6 0 0.727804 0.091934 1.260242 5 6 0 -0.727804 -0.091934 1.260242 6 6 0 -1.425917 -0.040869 0.113723 7 1 0 2.509024 0.142758 0.115981 8 1 0 0.741212 -1.342384 -1.361819 9 1 0 1.275374 0.188886 -2.036921 10 1 0 -0.741212 1.342384 -1.361819 11 1 0 -1.275374 -0.188886 -2.036921 12 1 0 1.231600 0.251284 2.211042 13 1 0 -1.231600 -0.251284 2.211042 14 1 0 -2.509024 -0.142758 0.115981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543711 5.0411373 2.6735568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48280 -0.43746 -0.41431 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36472 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29947 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13981 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16861 0.17386 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23448 0.25640 0.26988 0.34213 0.40899 Alpha virt. eigenvalues -- 0.48250 0.48784 0.53089 0.55206 0.58242 Alpha virt. eigenvalues -- 0.58621 0.60161 0.60874 0.63737 0.64301 Alpha virt. eigenvalues -- 0.64844 0.66195 0.72431 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83402 0.85030 0.85172 0.86529 0.87671 Alpha virt. eigenvalues -- 0.90952 0.91250 0.94331 0.95275 0.96502 Alpha virt. eigenvalues -- 1.06368 1.06654 1.08596 1.16682 1.25055 Alpha virt. eigenvalues -- 1.34577 1.38558 1.41074 1.50875 1.51734 Alpha virt. eigenvalues -- 1.57951 1.59792 1.70385 1.72747 1.85276 Alpha virt. eigenvalues -- 1.86119 1.90179 1.93387 1.94352 2.00718 Alpha virt. eigenvalues -- 2.03641 2.05510 2.18130 2.18773 2.22659 Alpha virt. eigenvalues -- 2.23834 2.32796 2.38318 2.38944 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56011 2.60922 2.67919 2.69185 Alpha virt. eigenvalues -- 2.74441 2.94608 3.17514 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37317 4.38669 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031144 0.372854 -0.028011 -0.027380 -0.035403 0.371986 2 C 0.372854 5.031144 0.371986 -0.035403 -0.027380 -0.028011 3 C -0.028011 0.371986 4.934063 0.665109 -0.032208 -0.039836 4 C -0.027380 -0.035403 0.665109 4.826529 0.436007 -0.032208 5 C -0.035403 -0.027380 -0.032208 0.436007 4.826529 0.665109 6 C 0.371986 -0.028011 -0.039836 -0.032208 0.665109 4.934063 7 H 0.003780 -0.051559 0.361430 -0.035832 0.005070 0.000277 8 H -0.036866 0.359903 -0.041281 -0.007365 0.003801 0.001466 9 H -0.032891 0.364911 -0.029602 0.003137 0.000777 0.003793 10 H 0.359903 -0.036866 0.001466 0.003801 -0.007365 -0.041281 11 H 0.364911 -0.032891 0.003793 0.000777 0.003137 -0.029602 12 H -0.000093 0.006482 -0.050022 0.361585 -0.047880 0.005831 13 H 0.006482 -0.000093 0.005831 -0.047880 0.361585 -0.050022 14 H -0.051559 0.003780 0.000277 0.005070 -0.035832 0.361430 7 8 9 10 11 12 1 C 0.003780 -0.036866 -0.032891 0.359903 0.364911 -0.000093 2 C -0.051559 0.359903 0.364911 -0.036866 -0.032891 0.006482 3 C 0.361430 -0.041281 -0.029602 0.001466 0.003793 -0.050022 4 C -0.035832 -0.007365 0.003137 0.003801 0.000777 0.361585 5 C 0.005070 0.003801 0.000777 -0.007365 0.003137 -0.047880 6 C 0.000277 0.001466 0.003793 -0.041281 -0.029602 0.005831 7 H 0.600759 0.002535 -0.004154 0.000034 -0.000140 -0.008029 8 H 0.002535 0.606466 -0.037755 0.006692 -0.006992 -0.000178 9 H -0.004154 -0.037755 0.599565 -0.006992 -0.000072 -0.000148 10 H 0.000034 0.006692 -0.006992 0.606466 -0.037755 0.000007 11 H -0.000140 -0.006992 -0.000072 -0.037755 0.599565 0.000009 12 H -0.008029 -0.000178 -0.000148 0.000007 0.000009 0.614996 13 H -0.000167 0.000007 0.000009 -0.000178 -0.000148 -0.005110 14 H 0.000013 0.000034 -0.000140 0.002535 -0.004154 -0.000167 13 14 1 C 0.006482 -0.051559 2 C -0.000093 0.003780 3 C 0.005831 0.000277 4 C -0.047880 0.005070 5 C 0.361585 -0.035832 6 C -0.050022 0.361430 7 H -0.000167 0.000013 8 H 0.000007 0.000034 9 H 0.000009 -0.000140 10 H -0.000178 0.002535 11 H -0.000148 -0.004154 12 H -0.005110 -0.000167 13 H 0.614996 -0.008029 14 H -0.008029 0.600759 Mulliken charges: 1 1 C -0.298857 2 C -0.298857 3 C -0.122996 4 C -0.115946 5 C -0.115946 6 C -0.122996 7 H 0.125986 8 H 0.149534 9 H 0.139562 10 H 0.149534 11 H 0.139562 12 H 0.122718 13 H 0.122718 14 H 0.125986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009762 2 C -0.009762 3 C 0.002989 4 C 0.006772 5 C 0.006772 6 C 0.002989 Electronic spatial extent (au): = 508.2855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5568 YY= -38.5702 ZZ= -34.2376 XY= 0.3309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2314 YY= -2.7820 ZZ= 1.5506 XY= 0.3309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1925 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6848 XYZ= 0.6220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1861 YYYY= -60.7504 ZZZZ= -305.9228 XXXY= 5.6680 XXXZ= 0.0000 YYYX= 0.4991 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2309 XXZZ= -102.0055 YYZZ= -65.3318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.6017 N-N= 2.185559459015D+02 E-N=-9.769013499673D+02 KE= 2.310703571084D+02 Symmetry A KE= 1.181158847347D+02 Symmetry B KE= 1.129544723737D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d)|C6H8|ZG1312|04-Dec -2015|0||# opt freq b3lyp/6-31g(d) geom=(connectivity) genchk||Title C ard Required||0,1|C,0.7270080124,-0.2537446028,-1.198268077|C,-0.72700 80124,0.2537446028,-1.198268077|C,-1.4260390892,-0.0363769429,0.110801 3812|C,-0.728089656,-0.0896407367,1.2573203093|C,0.728089656,0.0896407 367,1.2573203093|C,1.4260390892,0.0363769429,0.1108013812|H,-2.5094608 287,-0.134854343,0.1130586448|H,-0.7369802607,1.3447120704,-1.36474090 91|H,-1.2759624633,-0.1848677657,-2.0398429972|H,0.7369802607,-1.34471 20704,-1.3647409091|H,1.2759624633,0.1848677657,-2.0398429972|H,-1.232 3856998,-0.2474037228,2.208120038|H,1.2323856998,0.2474037228,2.208120 038|H,2.5094608287,0.134854343,0.1130586448||Version=EM64W-G09RevD.01| State=1-A|HF=-233.4189322|RMSD=9.132e-009|RMSF=1.455e-005|Dipole=0.,0. ,-0.1487169|Quadrupole=0.9170539,-2.069884,1.1528301,0.2365876,0.,0.|P G=C02 [X(C6H8)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 04 16:13:59 2015. 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=-5,116=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: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7270080124,-0.2537446028,-1.198268077 C,0,-0.7270080124,0.2537446028,-1.198268077 C,0,-1.4260390892,-0.0363769429,0.1108013812 C,0,-0.728089656,-0.0896407367,1.2573203093 C,0,0.728089656,0.0896407367,1.2573203093 C,0,1.4260390892,0.0363769429,0.1108013812 H,0,-2.5094608287,-0.134854343,0.1130586448 H,0,-0.7369802607,1.3447120704,-1.3647409091 H,0,-1.2759624633,-0.1848677657,-2.0398429972 H,0,0.7369802607,-1.3447120704,-1.3647409091 H,0,1.2759624633,0.1848677657,-2.0398429972 H,0,-1.2323856998,-0.2474037228,2.208120038 H,0,1.2323856998,0.2474037228,2.208120038 H,0,2.5094608287,0.134854343,0.1130586448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5121 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0963 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5121 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9157 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.5286 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.9323 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.4254 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.8738 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.9716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9157 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5286 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.9323 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.4254 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.8738 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 105.9716 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4185 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 118.6563 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.8025 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7196 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 120.7244 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 118.5456 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7196 calculate D2E/DX2 analytically ! ! A20 A(4,5,13) 118.5456 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 120.7244 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4185 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 118.6563 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 120.8025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.1346 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 78.1423 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -165.8062 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 78.1423 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -161.5808 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.5293 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -165.8062 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.5293 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.5222 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0358 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -153.9584 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -90.8826 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,14) 85.1232 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 153.1764 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,14) -30.8178 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0358 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -153.9584 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -90.8826 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) 85.1232 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,4) 153.1764 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,7) -30.8178 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9544 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 176.8526 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,5) -177.8736 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,12) 0.9334 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7415 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,13) 167.4259 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,6) 167.4259 calculate D2E/DX2 analytically ! ! D29 D(12,4,5,13) -11.4067 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9544 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,14) -177.8736 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 176.8526 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) 0.9334 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 0.727008 -0.253745 -1.198268 2 6 0 -0.727008 0.253745 -1.198268 3 6 0 -1.426039 -0.036377 0.110801 4 6 0 -0.728090 -0.089641 1.257320 5 6 0 0.728090 0.089641 1.257320 6 6 0 1.426039 0.036377 0.110801 7 1 0 -2.509461 -0.134854 0.113059 8 1 0 -0.736980 1.344712 -1.364741 9 1 0 -1.275962 -0.184868 -2.039843 10 1 0 0.736980 -1.344712 -1.364741 11 1 0 1.275962 0.184868 -2.039843 12 1 0 -1.232386 -0.247404 2.208120 13 1 0 1.232386 0.247404 2.208120 14 1 0 2.509461 0.134854 0.113059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540035 0.000000 3 C 2.529135 1.512110 0.000000 4 C 2.859048 2.479482 1.343308 0.000000 5 C 2.479482 2.859048 2.443493 1.467174 0.000000 6 C 1.512110 2.529135 2.853006 2.443493 1.343308 7 H 3.494058 2.246714 1.087890 2.117702 3.441143 8 H 2.173945 1.103641 2.135283 2.988754 3.255279 9 H 2.173680 1.096349 2.160982 3.343728 3.868186 10 H 1.103641 2.173945 2.927049 3.255279 2.988754 11 H 1.096349 2.173680 3.460496 3.868186 3.343728 12 H 3.929726 3.479948 2.116785 1.087761 2.204786 13 H 3.479948 3.929726 3.398014 2.204786 1.087761 14 H 2.246714 3.494058 3.939224 3.441143 2.117702 6 7 8 9 10 6 C 0.000000 7 H 3.939224 0.000000 8 H 2.927049 2.741295 0.000000 9 H 3.460496 2.481734 1.756667 0.000000 10 H 2.135283 3.766567 3.066849 2.419285 0.000000 11 H 2.160982 4.366536 2.419285 2.578570 1.756667 12 H 3.398014 2.456190 3.942790 4.248647 4.224668 13 H 2.116785 4.305441 4.224668 4.952157 3.942790 14 H 1.087890 5.026163 3.766567 4.366536 2.741295 11 12 13 14 11 H 0.000000 12 H 4.952157 0.000000 13 H 4.248647 2.513948 0.000000 14 H 2.481734 4.305441 2.456190 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727804 0.251453 -1.195346 2 6 0 0.727804 -0.251453 -1.195346 3 6 0 1.425917 0.040869 0.113723 4 6 0 0.727804 0.091934 1.260242 5 6 0 -0.727804 -0.091934 1.260242 6 6 0 -1.425917 -0.040869 0.113723 7 1 0 2.509024 0.142758 0.115981 8 1 0 0.741212 -1.342384 -1.361819 9 1 0 1.275374 0.188886 -2.036921 10 1 0 -0.741212 1.342384 -1.361819 11 1 0 -1.275374 -0.188886 -2.036921 12 1 0 1.231600 0.251284 2.211042 13 1 0 -1.231600 -0.251284 2.211042 14 1 0 -2.509024 -0.142758 0.115981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543711 5.0411373 2.6735568 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5559459015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\cyc 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418932202 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 symmetry-blocked form, NReq=24143172. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.70D+01 6.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.71D+01 1.20D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.53D-01 1.24D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 3.32D-03 9.10D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 1.06D-05 5.01D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 1.18D-08 1.60D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 1.11D-11 5.37D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.30D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 151 with 24 vectors. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48280 -0.43746 -0.41431 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36472 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29947 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13981 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16861 0.17386 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23448 0.25640 0.26988 0.34213 0.40899 Alpha virt. eigenvalues -- 0.48250 0.48784 0.53089 0.55206 0.58242 Alpha virt. eigenvalues -- 0.58621 0.60161 0.60874 0.63737 0.64301 Alpha virt. eigenvalues -- 0.64844 0.66195 0.72431 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83402 0.85030 0.85172 0.86529 0.87671 Alpha virt. eigenvalues -- 0.90952 0.91250 0.94331 0.95275 0.96502 Alpha virt. eigenvalues -- 1.06368 1.06654 1.08596 1.16682 1.25055 Alpha virt. eigenvalues -- 1.34577 1.38558 1.41074 1.50875 1.51734 Alpha virt. eigenvalues -- 1.57951 1.59792 1.70385 1.72747 1.85276 Alpha virt. eigenvalues -- 1.86119 1.90179 1.93387 1.94352 2.00718 Alpha virt. eigenvalues -- 2.03641 2.05510 2.18130 2.18773 2.22659 Alpha virt. eigenvalues -- 2.23834 2.32796 2.38318 2.38944 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56011 2.60922 2.67919 2.69185 Alpha virt. eigenvalues -- 2.74441 2.94608 3.17514 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37317 4.38669 4.60252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031144 0.372854 -0.028011 -0.027380 -0.035403 0.371986 2 C 0.372854 5.031144 0.371986 -0.035403 -0.027380 -0.028011 3 C -0.028011 0.371986 4.934063 0.665109 -0.032208 -0.039836 4 C -0.027380 -0.035403 0.665109 4.826529 0.436007 -0.032208 5 C -0.035403 -0.027380 -0.032208 0.436007 4.826529 0.665109 6 C 0.371986 -0.028011 -0.039836 -0.032208 0.665109 4.934063 7 H 0.003780 -0.051559 0.361430 -0.035832 0.005070 0.000277 8 H -0.036866 0.359903 -0.041281 -0.007365 0.003801 0.001466 9 H -0.032891 0.364911 -0.029602 0.003137 0.000777 0.003793 10 H 0.359903 -0.036866 0.001466 0.003801 -0.007365 -0.041281 11 H 0.364911 -0.032891 0.003793 0.000777 0.003137 -0.029602 12 H -0.000093 0.006482 -0.050022 0.361585 -0.047880 0.005831 13 H 0.006482 -0.000093 0.005831 -0.047880 0.361585 -0.050022 14 H -0.051559 0.003780 0.000277 0.005070 -0.035832 0.361430 7 8 9 10 11 12 1 C 0.003780 -0.036866 -0.032891 0.359903 0.364911 -0.000093 2 C -0.051559 0.359903 0.364911 -0.036866 -0.032891 0.006482 3 C 0.361430 -0.041281 -0.029602 0.001466 0.003793 -0.050022 4 C -0.035832 -0.007365 0.003137 0.003801 0.000777 0.361585 5 C 0.005070 0.003801 0.000777 -0.007365 0.003137 -0.047880 6 C 0.000277 0.001466 0.003793 -0.041281 -0.029602 0.005831 7 H 0.600759 0.002535 -0.004154 0.000034 -0.000140 -0.008029 8 H 0.002535 0.606466 -0.037755 0.006692 -0.006992 -0.000178 9 H -0.004154 -0.037755 0.599565 -0.006992 -0.000072 -0.000148 10 H 0.000034 0.006692 -0.006992 0.606466 -0.037755 0.000007 11 H -0.000140 -0.006992 -0.000072 -0.037755 0.599565 0.000009 12 H -0.008029 -0.000178 -0.000148 0.000007 0.000009 0.614996 13 H -0.000167 0.000007 0.000009 -0.000178 -0.000148 -0.005110 14 H 0.000013 0.000034 -0.000140 0.002535 -0.004154 -0.000167 13 14 1 C 0.006482 -0.051559 2 C -0.000093 0.003780 3 C 0.005831 0.000277 4 C -0.047880 0.005070 5 C 0.361585 -0.035832 6 C -0.050022 0.361430 7 H -0.000167 0.000013 8 H 0.000007 0.000034 9 H 0.000009 -0.000140 10 H -0.000178 0.002535 11 H -0.000148 -0.004154 12 H -0.005110 -0.000167 13 H 0.614996 -0.008029 14 H -0.008029 0.600759 Mulliken charges: 1 1 C -0.298857 2 C -0.298857 3 C -0.122996 4 C -0.115946 5 C -0.115946 6 C -0.122996 7 H 0.125986 8 H 0.149534 9 H 0.139562 10 H 0.149534 11 H 0.139562 12 H 0.122718 13 H 0.122718 14 H 0.125986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009762 2 C -0.009762 3 C 0.002990 4 C 0.006772 5 C 0.006772 6 C 0.002990 APT charges: 1 1 C 0.103923 2 C 0.103922 3 C -0.029373 4 C 0.000989 5 C 0.000989 6 C -0.029373 7 H -0.002537 8 H -0.043345 9 H -0.031006 10 H -0.043345 11 H -0.031006 12 H 0.001350 13 H 0.001350 14 H -0.002537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029571 2 C 0.029571 3 C -0.031910 4 C 0.002338 5 C 0.002338 6 C -0.031910 Electronic spatial extent (au): = 508.2855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5568 YY= -38.5702 ZZ= -34.2376 XY= 0.3309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2314 YY= -2.7820 ZZ= 1.5506 XY= 0.3309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1925 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6848 XYZ= 0.6220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1861 YYYY= -60.7504 ZZZZ= -305.9228 XXXY= 5.6680 XXXZ= 0.0000 YYYX= 0.4991 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2309 XXZZ= -102.0055 YYZZ= -65.3318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.6017 N-N= 2.185559459015D+02 E-N=-9.769013519858D+02 KE= 2.310703577664D+02 Symmetry A KE= 1.181158850861D+02 Symmetry B KE= 1.129544726803D+02 Exact polarizability: 69.256 1.008 34.692 0.000 0.000 69.205 Approx polarizability: 105.381 1.548 51.026 0.000 0.000 104.993 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0007 -0.0003 14.2121 16.4018 19.2833 Low frequencies --- 190.5157 302.3251 481.0745 Diagonal vibrational polarizability: 1.1152375 4.0129472 0.9883481 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 B B Frequencies -- 190.5154 302.3190 481.0738 Red. masses -- 1.7797 2.2152 2.7335 Frc consts -- 0.0381 0.1193 0.3727 IR Inten -- 0.5307 0.7688 5.2707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 -0.04 0.01 0.04 0.05 0.13 -0.07 0.13 2 6 0.06 0.14 -0.04 0.01 0.04 -0.05 0.13 -0.07 -0.13 3 6 0.01 -0.05 0.02 0.00 -0.18 0.00 -0.04 0.05 -0.09 4 6 0.01 -0.09 0.02 -0.02 0.13 -0.02 -0.11 -0.04 -0.11 5 6 -0.01 0.09 0.02 -0.02 0.13 0.02 -0.11 -0.04 0.11 6 6 -0.01 0.05 0.02 0.00 -0.18 0.00 -0.04 0.05 0.09 7 1 0.02 -0.17 0.06 0.02 -0.45 0.05 -0.07 0.34 0.04 8 1 0.29 0.18 -0.29 0.08 0.09 -0.34 0.33 -0.04 -0.31 9 1 0.01 0.41 0.07 0.01 0.29 0.07 0.00 0.19 -0.09 10 1 -0.29 -0.18 -0.29 0.08 0.09 0.34 0.33 -0.04 0.31 11 1 -0.01 -0.41 0.07 0.01 0.29 -0.07 0.00 0.19 0.09 12 1 0.03 -0.24 0.04 0.01 0.13 -0.04 -0.05 0.15 -0.17 13 1 -0.03 0.24 0.04 0.01 0.13 0.04 -0.05 0.15 0.17 14 1 -0.02 0.17 0.06 0.02 -0.45 -0.05 -0.07 0.34 -0.04 4 5 6 A A B Frequencies -- 519.8948 572.6651 674.8985 Red. masses -- 2.1615 5.4037 1.2797 Frc consts -- 0.3442 1.0441 0.3434 IR Inten -- 0.2293 0.1717 51.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.06 -0.03 0.19 0.04 0.01 0.02 2 6 -0.02 0.01 0.01 0.06 0.03 0.19 0.04 0.01 -0.02 3 6 0.00 0.15 -0.03 0.34 -0.01 0.00 -0.01 0.06 -0.04 4 6 0.02 -0.17 0.00 0.03 0.03 -0.21 -0.04 0.03 -0.05 5 6 -0.02 0.17 0.00 -0.03 -0.03 -0.21 -0.04 0.03 0.05 6 6 0.00 -0.15 -0.03 -0.34 0.01 0.00 -0.01 0.06 0.04 7 1 0.01 -0.02 -0.01 0.35 -0.20 0.07 0.04 -0.45 0.10 8 1 -0.07 -0.04 0.31 0.07 0.03 0.18 0.02 -0.03 0.19 9 1 -0.05 -0.23 -0.13 -0.19 0.04 0.03 0.01 -0.16 -0.13 10 1 0.07 0.04 0.31 -0.07 -0.03 0.18 0.02 -0.03 -0.19 11 1 0.05 0.23 -0.13 0.19 -0.04 0.03 0.01 -0.16 0.13 12 1 0.07 -0.52 0.04 -0.22 -0.05 -0.06 0.06 -0.43 -0.03 13 1 -0.07 0.52 0.04 0.22 0.05 -0.06 0.06 -0.43 0.03 14 1 -0.01 0.02 -0.01 -0.35 0.20 0.07 0.04 -0.45 -0.10 7 8 9 B A A Frequencies -- 765.6096 781.6609 858.8449 Red. masses -- 1.6598 1.4978 3.3406 Frc consts -- 0.5732 0.5392 1.4518 IR Inten -- 7.9820 0.7825 0.5522 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.01 -0.03 0.00 0.16 -0.06 0.20 2 6 0.04 0.09 -0.01 -0.01 0.03 0.00 -0.16 0.06 0.20 3 6 0.05 -0.08 -0.02 -0.05 0.03 -0.01 -0.13 -0.03 -0.10 4 6 -0.06 -0.01 -0.09 -0.04 0.13 -0.01 -0.02 -0.04 -0.08 5 6 -0.06 -0.01 0.09 0.04 -0.13 -0.01 0.02 0.04 -0.08 6 6 0.05 -0.08 0.02 0.05 -0.03 -0.01 0.13 0.03 -0.10 7 1 0.02 0.16 0.07 0.01 -0.62 0.07 -0.15 0.06 -0.31 8 1 -0.42 0.04 0.22 0.00 0.01 0.10 -0.04 0.10 -0.05 9 1 0.16 -0.32 -0.13 -0.01 -0.04 -0.03 -0.29 0.30 0.25 10 1 -0.42 0.04 -0.22 0.00 -0.01 0.10 0.04 -0.10 -0.05 11 1 0.16 -0.32 0.13 0.01 0.04 -0.03 0.29 -0.30 0.25 12 1 -0.05 0.23 -0.13 0.02 -0.26 0.02 0.05 0.05 -0.14 13 1 -0.05 0.23 0.13 -0.02 0.26 0.02 -0.05 -0.05 -0.14 14 1 0.02 0.16 -0.07 -0.01 0.62 0.07 0.15 -0.06 -0.31 10 11 12 B A B Frequencies -- 938.7995 971.4056 972.6231 Red. masses -- 2.2657 2.7589 1.3145 Frc consts -- 1.1765 1.5339 0.7326 IR Inten -- 5.4414 0.6577 2.2006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.15 0.08 -0.04 -0.03 0.02 0.00 0.03 2 6 -0.05 -0.03 -0.15 -0.08 0.04 -0.03 0.02 0.00 -0.03 3 6 0.14 0.03 0.08 0.09 0.00 -0.05 -0.03 -0.07 0.01 4 6 -0.04 0.02 0.05 0.20 0.06 0.12 0.01 0.08 0.02 5 6 -0.04 0.02 -0.05 -0.20 -0.06 0.12 0.01 0.08 -0.02 6 6 0.14 0.03 -0.08 -0.09 0.00 -0.05 -0.03 -0.07 -0.01 7 1 0.15 0.05 0.23 0.11 -0.10 -0.42 -0.08 0.43 -0.06 8 1 -0.16 -0.03 -0.14 -0.11 0.04 -0.05 -0.08 0.00 -0.02 9 1 -0.34 -0.04 -0.33 -0.19 0.02 -0.11 0.07 -0.05 -0.02 10 1 -0.16 -0.03 0.14 0.11 -0.04 -0.05 -0.08 0.00 0.02 11 1 -0.34 -0.04 0.33 0.19 -0.02 -0.11 0.07 -0.05 0.02 12 1 -0.24 -0.07 0.18 0.39 0.04 0.04 0.11 -0.51 0.07 13 1 -0.24 -0.07 -0.18 -0.39 -0.04 0.04 0.11 -0.51 -0.07 14 1 0.15 0.05 -0.23 -0.11 0.10 -0.42 -0.08 0.43 0.06 13 14 15 A B A Frequencies -- 989.4975 1012.7757 1053.8844 Red. masses -- 1.2507 3.2578 1.9922 Frc consts -- 0.7215 1.9688 1.3036 IR Inten -- 0.0466 2.6193 1.1534 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.09 0.03 0.17 0.00 0.18 0.02 2 6 -0.02 -0.01 0.00 0.09 0.03 -0.17 0.00 -0.18 0.02 3 6 0.01 -0.05 0.01 -0.17 0.01 -0.01 0.02 0.10 -0.01 4 6 -0.02 0.08 -0.01 0.09 -0.02 0.17 0.02 0.00 0.01 5 6 0.02 -0.08 -0.01 0.09 -0.02 -0.17 -0.02 0.00 0.01 6 6 -0.01 0.05 0.01 -0.17 0.01 0.01 -0.02 -0.10 -0.01 7 1 -0.03 0.39 -0.04 -0.15 -0.21 0.01 0.04 -0.14 -0.02 8 1 -0.04 0.00 -0.06 -0.21 -0.02 0.09 0.12 -0.09 -0.48 9 1 -0.03 0.02 0.01 0.18 -0.26 -0.26 0.02 0.29 0.27 10 1 0.04 0.00 -0.06 -0.21 -0.02 -0.09 -0.12 0.09 -0.48 11 1 0.03 -0.02 0.01 0.18 -0.26 0.26 -0.02 -0.29 0.27 12 1 0.04 -0.56 0.07 0.04 0.30 0.14 0.01 -0.14 0.04 13 1 -0.04 0.56 0.07 0.04 0.30 -0.14 -0.01 0.14 0.04 14 1 0.03 -0.39 -0.04 -0.15 -0.21 -0.01 -0.04 0.14 -0.02 16 17 18 A A B Frequencies -- 1078.3208 1182.5914 1201.0966 Red. masses -- 1.7051 1.0322 1.1378 Frc consts -- 1.1681 0.8505 0.9671 IR Inten -- 1.9885 0.0076 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.06 0.02 -0.02 -0.01 -0.01 0.05 0.01 2 6 -0.13 0.02 -0.06 -0.02 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.05 0.03 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 4 6 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 5 6 0.06 0.02 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.05 -0.03 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 7 1 0.05 -0.04 0.16 0.02 -0.04 -0.42 -0.01 0.07 -0.14 8 1 -0.26 0.04 -0.20 0.01 0.01 0.05 0.47 -0.01 0.37 9 1 -0.38 0.09 -0.18 0.30 -0.04 0.16 -0.23 -0.05 -0.20 10 1 0.26 -0.04 -0.20 -0.01 -0.01 0.05 0.47 -0.01 -0.37 11 1 0.38 -0.09 -0.18 -0.30 0.04 0.16 -0.23 -0.05 0.20 12 1 -0.34 0.05 0.16 -0.39 -0.02 0.22 -0.07 0.05 0.04 13 1 0.34 -0.05 0.16 0.39 0.02 0.22 -0.07 0.05 -0.04 14 1 -0.05 0.04 0.16 -0.02 0.04 -0.42 -0.01 0.07 0.14 19 20 21 B A B Frequencies -- 1213.5135 1281.0614 1369.7826 Red. masses -- 1.1001 1.2138 1.2871 Frc consts -- 0.9545 1.1736 1.4229 IR Inten -- 0.9607 5.0136 0.5109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.05 -0.01 -0.07 0.00 0.05 2 6 -0.02 0.00 0.00 -0.06 0.05 -0.01 -0.07 0.00 -0.05 3 6 -0.03 -0.01 0.04 0.02 0.02 0.03 0.01 -0.01 -0.05 4 6 0.03 -0.01 -0.02 0.01 0.00 -0.04 0.04 0.01 -0.02 5 6 0.03 -0.01 0.02 -0.01 0.00 -0.04 0.04 0.01 0.02 6 6 -0.03 -0.01 -0.04 -0.02 -0.02 0.03 0.01 -0.01 0.05 7 1 -0.04 0.08 0.53 0.02 0.00 0.20 0.00 0.04 0.33 8 1 0.07 0.00 0.06 -0.37 0.06 -0.10 0.19 -0.02 0.12 9 1 -0.13 0.02 -0.05 0.42 -0.01 0.27 0.39 -0.04 0.23 10 1 0.07 0.00 -0.06 0.37 -0.06 -0.10 0.19 -0.02 -0.12 11 1 -0.13 0.02 0.05 -0.42 0.01 0.27 0.39 -0.04 -0.23 12 1 0.37 0.05 -0.21 0.19 0.00 -0.13 -0.30 -0.02 0.16 13 1 0.37 0.05 0.21 -0.19 0.00 -0.13 -0.30 -0.02 -0.16 14 1 -0.04 0.08 -0.53 -0.02 0.00 0.20 0.00 0.04 -0.33 22 23 24 A B A Frequencies -- 1379.0854 1418.8589 1456.1177 Red. masses -- 1.5668 1.5872 1.6800 Frc consts -- 1.7557 1.8827 2.0987 IR Inten -- 2.7524 1.4613 0.0667 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.05 0.06 0.00 -0.10 0.00 0.00 -0.01 2 6 -0.14 -0.02 -0.05 0.06 0.00 0.10 0.00 0.00 -0.01 3 6 0.03 -0.01 0.03 -0.04 -0.02 -0.09 0.04 0.02 0.10 4 6 0.01 0.00 -0.02 0.06 0.01 -0.01 -0.14 -0.02 -0.01 5 6 -0.01 0.00 -0.02 0.06 0.01 0.01 0.14 0.02 -0.01 6 6 -0.03 0.01 0.03 -0.04 -0.02 0.09 -0.04 -0.02 0.10 7 1 0.02 0.02 0.13 -0.06 0.03 0.30 0.05 -0.07 -0.48 8 1 0.59 -0.06 0.26 -0.13 0.03 -0.12 0.01 0.00 -0.10 9 1 0.10 0.00 0.12 -0.36 0.04 -0.16 -0.04 -0.07 -0.08 10 1 -0.59 0.06 0.26 -0.13 0.03 0.12 -0.01 0.00 -0.10 11 1 -0.10 0.00 0.12 -0.36 0.04 0.16 0.04 0.07 -0.08 12 1 0.08 0.02 -0.06 -0.38 -0.03 0.22 0.35 0.02 -0.28 13 1 -0.08 -0.02 -0.06 -0.38 -0.03 -0.22 -0.35 -0.02 -0.28 14 1 -0.02 -0.02 0.13 -0.06 0.03 -0.30 -0.05 0.07 -0.48 25 26 27 B A A Frequencies -- 1499.7235 1511.1345 1659.8801 Red. masses -- 1.0805 1.1069 7.0687 Frc consts -- 1.4319 1.4893 11.4748 IR Inten -- 1.7316 2.1510 1.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 -0.02 0.03 -0.05 -0.03 0.02 -0.03 2 6 0.03 -0.03 -0.04 0.02 -0.03 -0.05 0.03 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 0.03 0.33 4 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.28 0.00 -0.25 5 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.28 0.00 -0.25 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 -0.03 0.33 7 1 0.00 0.00 -0.01 0.01 -0.01 -0.06 -0.19 -0.07 -0.24 8 1 -0.24 -0.08 0.42 -0.21 -0.09 0.43 -0.02 0.01 -0.10 9 1 -0.10 0.47 0.16 -0.09 0.47 0.15 -0.19 -0.08 -0.21 10 1 -0.24 -0.08 -0.42 0.21 0.09 0.43 0.02 -0.01 -0.10 11 1 -0.10 0.47 -0.16 0.09 -0.47 0.15 0.19 0.08 -0.21 12 1 -0.03 0.00 0.01 0.02 0.01 -0.02 -0.17 -0.04 -0.04 13 1 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 0.17 0.04 -0.04 14 1 0.00 0.00 0.01 -0.01 0.01 -0.06 0.19 0.07 -0.24 28 29 30 B A B Frequencies -- 1724.8352 2980.6507 2991.8271 Red. masses -- 5.3675 1.0749 1.0699 Frc consts -- 9.4084 5.6264 5.6426 IR Inten -- 0.5274 14.9082 63.0488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.05 -0.01 0.01 -0.05 0.02 2 6 0.01 0.00 -0.04 0.00 -0.05 -0.01 0.01 -0.05 -0.02 3 6 -0.12 0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.07 -0.25 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.01 -0.07 0.00 0.69 0.10 0.00 0.68 0.09 9 1 -0.03 -0.11 -0.12 -0.03 -0.04 0.04 -0.08 -0.08 0.13 10 1 0.01 0.01 0.07 0.00 -0.69 0.10 0.00 0.68 -0.09 11 1 -0.03 -0.11 0.12 0.03 0.04 0.04 -0.08 -0.08 -0.13 12 1 -0.42 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.42 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 -0.07 0.25 -0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 B A B Frequencies -- 3076.5005 3076.7502 3166.9344 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0908 6.0570 6.4037 IR Inten -- 25.3629 41.9503 0.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.03 0.04 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.04 0.00 8 1 0.01 -0.16 -0.03 0.01 -0.05 -0.02 0.00 0.00 0.00 9 1 -0.34 -0.28 0.52 -0.35 -0.29 0.54 0.01 0.01 -0.02 10 1 0.01 -0.16 0.03 -0.01 0.05 -0.02 0.00 0.00 0.00 11 1 -0.34 -0.28 -0.52 0.35 0.29 0.54 0.01 0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.08 -0.49 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.08 0.49 14 1 0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.04 0.00 34 35 36 A B A Frequencies -- 3174.0100 3188.5396 3197.8685 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4453 6.5679 6.6194 IR Inten -- 7.3916 58.3369 23.4908 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 4 6 0.02 0.00 0.03 0.01 0.01 0.04 -0.02 -0.01 -0.05 5 6 -0.02 0.00 0.03 0.01 0.01 -0.04 0.02 0.01 -0.05 6 6 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 7 1 0.57 0.05 0.00 -0.56 -0.05 0.00 0.40 0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 12 1 -0.19 -0.06 -0.36 -0.19 -0.06 -0.38 0.27 0.08 0.50 13 1 0.19 0.06 -0.36 -0.19 -0.06 0.38 -0.27 -0.08 0.50 14 1 -0.57 -0.05 0.00 -0.56 -0.05 0.00 -0.40 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.06543 358.00279 675.03380 X 0.00000 0.99985 0.01760 Y 0.00000 -0.01760 0.99985 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24257 0.24194 0.12831 Rotational constants (GHZ): 5.05437 5.04114 2.67356 Zero-point vibrational energy 322486.6 (Joules/Mol) 77.07615 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.11 434.97 692.16 748.01 823.94 (Kelvin) 971.03 1101.54 1124.63 1235.68 1350.72 1397.63 1399.39 1423.66 1457.16 1516.30 1551.46 1701.48 1728.11 1745.97 1843.16 1970.81 1984.19 2041.42 2095.03 2157.76 2174.18 2388.19 2481.65 4288.49 4304.57 4426.39 4426.75 4556.51 4566.69 4587.59 4601.01 Zero-point correction= 0.122829 (Hartree/Particle) Thermal correction to Energy= 0.128002 Thermal correction to Enthalpy= 0.128946 Thermal correction to Gibbs Free Energy= 0.095231 Sum of electronic and zero-point Energies= -233.296104 Sum of electronic and thermal Energies= -233.290930 Sum of electronic and thermal Enthalpies= -233.289986 Sum of electronic and thermal Free Energies= -233.323701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.323 19.955 70.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.545 13.994 7.322 Vibration 1 0.634 1.853 2.223 Vibration 2 0.694 1.669 1.404 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.157292D-43 -43.803294 -100.860813 Total V=0 0.494137D+13 12.693847 29.228663 Vib (Bot) 0.106245D-55 -55.973691 -128.884185 Vib (Bot) 1 0.105032D+01 0.021323 0.049098 Vib (Bot) 2 0.628236D+00 -0.201877 -0.464839 Vib (Bot) 3 0.347332D+00 -0.459255 -1.057473 Vib (Bot) 4 0.310504D+00 -0.507933 -1.169558 Vib (Bot) 5 0.268045D+00 -0.571792 -1.316600 Vib (V=0) 0.333773D+01 0.523451 1.205291 Vib (V=0) 1 0.166326D+01 0.220961 0.508781 Vib (V=0) 2 0.130292D+01 0.114918 0.264608 Vib (V=0) 3 0.110880D+01 0.044854 0.103280 Vib (V=0) 4 0.108857D+01 0.036856 0.084863 Vib (V=0) 5 0.106732D+01 0.028293 0.065148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525771D+05 4.720796 10.870035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038646 0.000006380 0.000004136 2 6 0.000038646 -0.000006380 0.000004136 3 6 -0.000002181 -0.000007642 -0.000005152 4 6 -0.000044400 -0.000001618 0.000008522 5 6 0.000044400 0.000001618 0.000008522 6 6 0.000002181 0.000007642 -0.000005152 7 1 -0.000003363 -0.000015407 0.000002960 8 1 -0.000012963 -0.000003769 -0.000008371 9 1 -0.000010147 -0.000000740 0.000001173 10 1 0.000012963 0.000003769 -0.000008371 11 1 0.000010147 0.000000740 0.000001173 12 1 0.000003465 -0.000011040 -0.000003268 13 1 -0.000003465 0.000011040 -0.000003268 14 1 0.000003363 0.000015407 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044400 RMS 0.000014552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039279 RMS 0.000006192 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 --- 0.00261 0.00709 0.01190 0.01706 0.01807 Eigenvalues --- 0.02552 0.02636 0.03807 0.04125 0.04529 Eigenvalues --- 0.05235 0.07529 0.08052 0.09385 0.10160 Eigenvalues --- 0.11042 0.11487 0.12464 0.12504 0.18116 Eigenvalues --- 0.18337 0.20191 0.25955 0.27315 0.28457 Eigenvalues --- 0.31796 0.31931 0.32947 0.33661 0.33939 Eigenvalues --- 0.35750 0.35782 0.35884 0.35928 0.56542 Eigenvalues --- 0.57630 Angle between quadratic step and forces= 60.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010718 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.78D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91024 -0.00001 0.00000 -0.00010 -0.00010 2.91014 R2 2.85747 0.00001 0.00000 0.00003 0.00003 2.85751 R3 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 R4 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R5 2.85747 0.00001 0.00000 0.00003 0.00003 2.85751 R6 2.08558 0.00000 0.00000 0.00000 0.00000 2.08558 R7 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R8 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R9 2.05581 0.00000 0.00000 0.00001 0.00001 2.05583 R10 2.77256 0.00004 0.00000 0.00014 0.00014 2.77269 R11 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R12 2.53848 0.00000 0.00000 0.00000 0.00000 2.53848 R13 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R14 2.05581 0.00000 0.00000 0.00001 0.00001 2.05583 A1 1.95330 0.00000 0.00000 -0.00002 -0.00002 1.95328 A2 1.91164 0.00000 0.00000 0.00007 0.00007 1.91170 A3 1.91868 0.00001 0.00000 0.00010 0.00010 1.91878 A4 1.89238 0.00000 0.00000 0.00005 0.00005 1.89243 A5 1.93511 -0.00001 0.00000 -0.00011 -0.00011 1.93501 A6 1.84955 -0.00001 0.00000 -0.00010 -0.00010 1.84946 A7 1.95330 0.00000 0.00000 -0.00002 -0.00002 1.95328 A8 1.91164 0.00000 0.00000 0.00007 0.00007 1.91170 A9 1.91868 0.00001 0.00000 0.00010 0.00010 1.91878 A10 1.89238 0.00000 0.00000 0.00005 0.00005 1.89243 A11 1.93511 -0.00001 0.00000 -0.00011 -0.00011 1.93501 A12 1.84955 -0.00001 0.00000 -0.00010 -0.00010 1.84946 A13 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A14 2.07094 0.00000 0.00000 0.00003 0.00003 2.07097 A15 2.10840 0.00000 0.00000 -0.00002 -0.00002 2.10838 A16 2.10695 -0.00001 0.00000 -0.00004 -0.00004 2.10691 A17 2.10704 0.00000 0.00000 0.00004 0.00004 2.10707 A18 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A19 2.10695 -0.00001 0.00000 -0.00004 -0.00004 2.10691 A20 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A21 2.10704 0.00000 0.00000 0.00004 0.00004 2.10707 A22 2.10170 0.00000 0.00000 0.00000 0.00000 2.10170 A23 2.07094 0.00000 0.00000 0.00003 0.00003 2.07097 A24 2.10840 0.00000 0.00000 -0.00002 -0.00002 2.10838 D1 -0.73539 0.00000 0.00000 -0.00015 -0.00015 -0.73554 D2 1.36384 0.00000 0.00000 -0.00005 -0.00005 1.36379 D3 -2.89386 0.00000 0.00000 -0.00007 -0.00007 -2.89394 D4 1.36384 0.00000 0.00000 -0.00005 -0.00005 1.36379 D5 -2.82012 0.00000 0.00000 0.00005 0.00005 -2.82007 D6 -0.79464 0.00000 0.00000 0.00003 0.00003 -0.79461 D7 -2.89386 0.00000 0.00000 -0.00007 -0.00007 -2.89394 D8 -0.79464 0.00000 0.00000 0.00003 0.00003 -0.79461 D9 1.23084 0.00000 0.00000 0.00001 0.00001 1.23085 D10 0.52422 0.00000 0.00000 0.00009 0.00009 0.52432 D11 -2.68708 0.00000 0.00000 0.00023 0.00023 -2.68685 D12 -1.58620 0.00000 0.00000 -0.00002 -0.00002 -1.58622 D13 1.48568 0.00000 0.00000 0.00012 0.00012 1.48580 D14 2.67343 0.00001 0.00000 0.00013 0.00013 2.67356 D15 -0.53787 0.00001 0.00000 0.00027 0.00027 -0.53761 D16 0.52422 0.00000 0.00000 0.00009 0.00009 0.52432 D17 -2.68708 0.00000 0.00000 0.00023 0.00023 -2.68685 D18 -1.58620 0.00000 0.00000 -0.00002 -0.00002 -1.58622 D19 1.48568 0.00000 0.00000 0.00012 0.00012 1.48580 D20 2.67343 0.00001 0.00000 0.00013 0.00013 2.67356 D21 -0.53787 0.00001 0.00000 0.00027 0.00027 -0.53761 D22 -0.03411 0.00000 0.00000 0.00004 0.00004 -0.03407 D23 3.08666 0.00000 0.00000 0.00018 0.00018 3.08684 D24 -3.10448 0.00000 0.00000 -0.00010 -0.00010 -3.10458 D25 0.01629 0.00000 0.00000 0.00004 0.00004 0.01633 D26 -0.23984 0.00000 0.00000 -0.00010 -0.00010 -0.23994 D27 2.92213 0.00000 0.00000 -0.00024 -0.00024 2.92189 D28 2.92213 0.00000 0.00000 -0.00024 -0.00024 2.92189 D29 -0.19908 0.00000 0.00000 -0.00038 -0.00038 -0.19946 D30 -0.03411 0.00000 0.00000 0.00004 0.00004 -0.03407 D31 -3.10448 0.00000 0.00000 -0.00010 -0.00010 -3.10458 D32 3.08666 0.00000 0.00000 0.00018 0.00018 3.08684 D33 0.01629 0.00000 0.00000 0.00004 0.00004 0.01633 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.175224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9157 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.5286 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.9323 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.4254 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.8738 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.9716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9157 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5286 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9323 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4254 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.8738 -DE/DX = 0.0 ! ! A12 A(8,2,9) 105.9716 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4185 -DE/DX = 0.0 ! ! A14 A(2,3,7) 118.6563 -DE/DX = 0.0 ! ! A15 A(4,3,7) 120.8025 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7196 -DE/DX = 0.0 ! ! A17 A(3,4,12) 120.7244 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.5456 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7196 -DE/DX = 0.0 ! ! A20 A(4,5,13) 118.5456 -DE/DX = 0.0 ! ! A21 A(6,5,13) 120.7244 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4185 -DE/DX = 0.0 ! ! A23 A(1,6,14) 118.6563 -DE/DX = 0.0 ! ! A24 A(5,6,14) 120.8025 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1346 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.1423 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -165.8062 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 78.1423 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.5808 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.5293 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -165.8062 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.5293 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.5222 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0358 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -153.9584 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -90.8826 -DE/DX = 0.0 ! ! D13 D(10,1,6,14) 85.1232 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 153.1764 -DE/DX = 0.0 ! ! D15 D(11,1,6,14) -30.8178 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0358 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -153.9584 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8826 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 85.1232 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 153.1764 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -30.8178 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9544 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 176.8526 -DE/DX = 0.0 ! ! D24 D(7,3,4,5) -177.8736 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 0.9334 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7415 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) 167.4259 -DE/DX = 0.0 ! ! D28 D(12,4,5,6) 167.4259 -DE/DX = 0.0 ! ! D29 D(12,4,5,13) -11.4067 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9544 -DE/DX = 0.0 ! ! D31 D(4,5,6,14) -177.8736 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 176.8526 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 0.9334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d)|C6H8|ZG1312|04-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.7270080124,-0.2537446028,-1.1982 68077|C,-0.7270080124,0.2537446028,-1.198268077|C,-1.4260390892,-0.036 3769429,0.1108013812|C,-0.728089656,-0.0896407367,1.2573203093|C,0.728 089656,0.0896407367,1.2573203093|C,1.4260390892,0.0363769429,0.1108013 812|H,-2.5094608287,-0.134854343,0.1130586448|H,-0.7369802607,1.344712 0704,-1.3647409091|H,-1.2759624633,-0.1848677657,-2.0398429972|H,0.736 9802607,-1.3447120704,-1.3647409091|H,1.2759624633,0.1848677657,-2.039 8429972|H,-1.2323856998,-0.2474037228,2.208120038|H,1.2323856998,0.247 4037228,2.208120038|H,2.5094608287,0.134854343,0.1130586448||Version=E 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Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 04 16:14:56 2015.