Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1604. 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 21-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_ exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_ opt ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.48168 2.3822 0. C 3.48168 3.87769 -0.36997 C 4.80468 4.54894 -0.13613 C 5.95498 3.85786 -0.10442 C 5.95498 2.40201 -0.26555 C 4.80467 1.71094 -0.23384 H 3.22235 2.26457 1.07498 H 3.22236 3.99533 -1.44496 H 4.77132 5.62966 -0.02535 H 6.91933 4.33808 0.04186 H 6.91932 1.92179 -0.41183 H 4.77131 0.63023 -0.34461 H 2.68195 1.86362 -0.56353 H 2.68196 4.39628 0.19355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,6) 1.5019 estimate D2E/DX2 ! ! R3 R(1,7) 1.1121 estimate D2E/DX2 ! ! R4 R(1,13) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5019 estimate D2E/DX2 ! ! R6 R(2,8) 1.1121 estimate D2E/DX2 ! ! R7 R(2,14) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,9) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,10) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3581 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5621 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4155 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.978 estimate D2E/DX2 ! ! A5 A(6,1,13) 110.3444 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.9028 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3581 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.562 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4155 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.978 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.3445 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.9028 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9021 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.6734 estimate D2E/DX2 ! ! A15 A(4,3,9) 122.399 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6052 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.405 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9897 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6051 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9897 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.4051 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9022 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.6735 estimate D2E/DX2 ! ! A24 A(5,6,12) 122.3989 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.7062 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 87.9749 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -156.331 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 87.975 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -151.3439 estimate D2E/DX2 ! ! D6 D(7,1,2,14) -35.6498 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -156.3309 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -35.6498 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 80.0443 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4558 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -158.3375 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -98.117 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 80.0898 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 146.5704 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -35.2229 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4562 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -158.3372 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -98.1164 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 80.0902 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 146.5709 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -35.2224 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5625 estimate D2E/DX2 ! ! D23 D(2,3,4,10) 178.588 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.6481 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.5023 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.681 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 169.1765 estimate D2E/DX2 ! ! D28 D(10,4,5,6) 169.1764 estimate D2E/DX2 ! ! D29 D(10,4,5,11) -10.966 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.562 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -179.6478 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 178.5883 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.5025 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 3.481675 2.382199 0.000000 2 6 0 3.481680 3.877695 -0.369971 3 6 0 4.804677 4.548944 -0.136125 4 6 0 5.954979 3.857864 -0.104424 5 6 0 5.954975 2.402014 -0.265548 6 6 0 4.804668 1.710942 -0.233842 7 1 0 3.222352 2.264567 1.074983 8 1 0 3.222363 3.995327 -1.444955 9 1 0 4.771321 5.629658 -0.025351 10 1 0 6.919331 4.338084 0.041856 11 1 0 6.919323 1.921789 -0.411830 12 1 0 4.771307 0.630227 -0.344611 13 1 0 2.681953 1.863620 -0.563530 14 1 0 2.681958 4.396279 0.193554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540580 0.000000 3 C 2.542371 1.501859 0.000000 4 C 2.881965 2.487592 1.342308 0.000000 5 C 2.487593 2.881966 2.439107 1.464739 0.000000 6 C 1.501858 2.542370 2.839684 2.439106 1.342308 7 H 1.112059 2.181129 3.031322 3.375922 3.046825 8 H 2.181128 1.112058 2.126792 3.046820 3.375917 9 H 3.494255 2.202569 1.086888 2.132265 3.446218 10 H 3.955340 3.492707 2.132581 1.087191 2.184685 11 H 3.492707 3.955339 3.383738 2.184684 1.087190 12 H 2.202570 3.494257 3.924401 3.446217 2.132264 13 H 1.107269 2.175667 3.449579 3.860115 3.330366 14 H 2.175667 1.107269 2.153586 3.330368 3.860118 6 7 8 9 10 6 C 0.000000 7 H 2.126793 0.000000 8 H 3.031320 3.057060 0.000000 9 H 3.924400 3.864438 2.661876 0.000000 10 H 3.383738 4.362852 3.999458 2.507315 0.000000 11 H 2.132581 3.999463 4.362845 4.302508 2.458518 12 H 1.086889 2.661875 3.864438 5.009614 4.302507 13 H 2.153584 1.771303 2.369204 4.340292 4.944172 14 H 3.449580 2.369206 1.771302 2.436100 4.240487 11 12 13 14 11 H 0.000000 12 H 2.507314 0.000000 13 H 4.240484 2.436100 0.000000 14 H 4.944174 4.340294 2.643395 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202090 -0.747750 -0.184985 2 6 0 1.202092 0.747746 0.184986 3 6 0 -0.120902 1.419001 -0.048860 4 6 0 -1.271207 0.727927 -0.080561 5 6 0 -1.271209 -0.727923 0.080563 6 6 0 -0.120906 -1.419001 0.048857 7 1 0 1.461413 -0.865383 -1.259968 8 1 0 1.461410 0.865377 1.259970 9 1 0 -0.087541 2.499715 -0.159634 10 1 0 -2.235557 1.208151 -0.226841 11 1 0 -2.235560 -1.208144 0.226845 12 1 0 -0.087550 -2.499716 0.159626 13 1 0 2.001810 -1.266332 0.378545 14 1 0 2.001817 1.266327 -0.378539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833497 5.0087162 2.6464832 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3742873265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.417427010 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18068 -10.18067 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83033 -0.73572 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36357 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30069 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09753 0.13413 0.13703 Alpha virt. eigenvalues -- 0.14997 0.16854 0.17486 0.19442 0.21599 Alpha virt. eigenvalues -- 0.23695 0.26264 0.26645 0.34701 0.42514 Alpha virt. eigenvalues -- 0.48709 0.50154 0.52891 0.54723 0.58423 Alpha virt. eigenvalues -- 0.58817 0.60850 0.61081 0.63701 0.64827 Alpha virt. eigenvalues -- 0.65606 0.66084 0.71696 0.73291 0.76721 Alpha virt. eigenvalues -- 0.83293 0.85243 0.85690 0.86743 0.87673 Alpha virt. eigenvalues -- 0.90706 0.91015 0.93846 0.94479 0.96799 Alpha virt. eigenvalues -- 1.04710 1.06101 1.07622 1.16820 1.23553 Alpha virt. eigenvalues -- 1.34786 1.36562 1.41142 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58339 1.62052 1.72417 1.75242 1.85148 Alpha virt. eigenvalues -- 1.87232 1.87544 1.93265 1.96208 2.00907 Alpha virt. eigenvalues -- 2.04282 2.06385 2.16611 2.19669 2.21812 Alpha virt. eigenvalues -- 2.23963 2.33839 2.36183 2.39477 2.51284 Alpha virt. eigenvalues -- 2.53993 2.56750 2.61857 2.67865 2.69152 Alpha virt. eigenvalues -- 2.74929 2.96023 3.20030 4.09493 4.16567 Alpha virt. eigenvalues -- 4.17131 4.36375 4.39076 4.62021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040141 0.362575 -0.028680 -0.028910 -0.030664 0.372521 2 C 0.362575 5.040140 0.372521 -0.030664 -0.028910 -0.028680 3 C -0.028680 0.372521 4.922884 0.670217 -0.031673 -0.037682 4 C -0.028910 -0.030664 0.670217 4.826000 0.429193 -0.031672 5 C -0.030664 -0.028910 -0.031673 0.429193 4.825999 0.670217 6 C 0.372521 -0.028680 -0.037682 -0.031672 0.670217 4.922884 7 H 0.360133 -0.035419 0.001172 0.003193 -0.006257 -0.041581 8 H -0.035419 0.360133 -0.041581 -0.006257 0.003193 0.001172 9 H 0.004287 -0.055424 0.361650 -0.035667 0.005225 0.000228 10 H -0.000089 0.006347 -0.049839 0.361989 -0.049158 0.006187 11 H 0.006347 -0.000089 0.006187 -0.049158 0.361989 -0.049839 12 H -0.055424 0.004287 0.000228 0.005225 -0.035667 0.361650 13 H 0.365523 -0.032536 0.003502 0.000788 0.002303 -0.030315 14 H -0.032536 0.365523 -0.030315 0.002303 0.000788 0.003502 7 8 9 10 11 12 1 C 0.360133 -0.035419 0.004287 -0.000089 0.006347 -0.055424 2 C -0.035419 0.360133 -0.055424 0.006347 -0.000089 0.004287 3 C 0.001172 -0.041581 0.361650 -0.049839 0.006187 0.000228 4 C 0.003193 -0.006257 -0.035667 0.361989 -0.049158 0.005225 5 C -0.006257 0.003193 0.005225 -0.049158 0.361989 -0.035667 6 C -0.041581 0.001172 0.000228 0.006187 -0.049839 0.361650 7 H 0.609704 0.006400 -0.000052 0.000013 -0.000180 0.002235 8 H 0.006400 0.609704 0.002235 -0.000180 0.000013 -0.000052 9 H -0.000052 0.002235 0.604629 -0.007564 -0.000167 0.000012 10 H 0.000013 -0.000180 -0.007564 0.615736 -0.005755 -0.000167 11 H -0.000180 0.000013 -0.000167 -0.005755 0.615736 -0.007564 12 H 0.002235 -0.000052 0.000012 -0.000167 -0.007564 0.604629 13 H -0.037868 -0.009093 -0.000150 0.000009 -0.000145 -0.004144 14 H -0.009093 -0.037868 -0.004144 -0.000145 0.000009 -0.000150 13 14 1 C 0.365523 -0.032536 2 C -0.032536 0.365523 3 C 0.003502 -0.030315 4 C 0.000788 0.002303 5 C 0.002303 0.000788 6 C -0.030315 0.003502 7 H -0.037868 -0.009093 8 H -0.009093 -0.037868 9 H -0.000150 -0.004144 10 H 0.000009 -0.000145 11 H -0.000145 0.000009 12 H -0.004144 -0.000150 13 H 0.600976 0.001291 14 H 0.001291 0.600976 Mulliken charges: 1 1 C -0.299803 2 C -0.299803 3 C -0.118591 4 C -0.116579 5 C -0.116579 6 C -0.118590 7 H 0.147599 8 H 0.147600 9 H 0.124902 10 H 0.122614 11 H 0.122615 12 H 0.124902 13 H 0.139857 14 H 0.139857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012347 2 C -0.012347 3 C 0.006311 4 C 0.006035 5 C 0.006036 6 C 0.006311 Electronic spatial extent (au): = 510.8860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4271 Y= 0.0000 Z= 0.0000 Tot= 0.4271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1724 YY= -34.7571 ZZ= -38.5364 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0649 ZZ= -2.7144 XY= 0.0000 XZ= 0.0000 YZ= -0.4014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6516 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6970 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9699 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9377 YYYY= -298.6130 ZZZZ= -58.1707 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7723 ZZZX= 0.0000 ZZZY= 1.5748 XXYY= -104.0283 XXZZ= -65.0937 YYZZ= -66.6072 XXYZ= -2.9618 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183742873265D+02 E-N=-9.765329400319D+02 KE= 2.310708765127D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008365905 -0.000069862 0.004646951 2 6 -0.008365602 0.000069867 -0.004646797 3 6 0.001480233 0.004597927 0.003880141 4 6 -0.001111110 -0.000082729 0.001531331 5 6 -0.001112361 0.000083356 -0.001531207 6 6 0.001480981 -0.004598612 -0.003880389 7 1 0.000443729 0.000076522 -0.005050542 8 1 0.000443654 -0.000076478 0.005050311 9 1 0.004402769 0.001335386 -0.000323662 10 1 -0.001297455 0.003305289 -0.000443753 11 1 -0.001296912 -0.003305657 0.000443799 12 1 0.004402555 -0.001335009 0.000323628 13 1 0.004447702 0.002293942 0.004561509 14 1 0.004447721 -0.002293942 -0.004561321 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365905 RMS 0.003374989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608177 RMS 0.002399895 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 --- 0.00534 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03852 0.05425 Eigenvalues --- 0.05796 0.09482 0.09545 0.09664 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21051 Eigenvalues --- 0.21195 0.21999 0.27769 0.31017 0.31645 Eigenvalues --- 0.32383 0.32383 0.32891 0.32891 0.35139 Eigenvalues --- 0.35139 0.35175 0.35175 0.35483 0.53753 Eigenvalues --- 0.55618 RFO step: Lambda=-2.16499781D-03 EMin= 5.33780792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02475014 RMS(Int)= 0.00052295 Iteration 2 RMS(Cart)= 0.00054275 RMS(Int)= 0.00025689 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91127 0.00332 0.00000 0.01026 0.01007 2.92135 R2 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R3 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R4 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R5 2.83810 0.00591 0.00000 0.01754 0.01754 2.85564 R6 2.10149 -0.00499 0.00000 -0.01532 -0.01532 2.08617 R7 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R8 2.53659 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R9 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 R10 2.76796 0.00394 0.00000 0.01202 0.01210 2.78005 R11 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R12 2.53660 -0.00180 0.00000 -0.00278 -0.00271 2.53388 R13 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R14 2.05392 0.00116 0.00000 0.00328 0.00328 2.05720 A1 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A2 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A3 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A4 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A5 1.92587 -0.00071 0.00000 -0.00313 -0.00313 1.92275 A6 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 A7 1.97847 0.00002 0.00000 -0.00627 -0.00680 1.97168 A8 1.91222 0.00014 0.00000 0.00592 0.00590 1.91812 A9 1.90966 0.00067 0.00000 0.00591 0.00621 1.91587 A10 1.88457 0.00056 0.00000 0.00735 0.00770 1.89227 A11 1.92588 -0.00071 0.00000 -0.00314 -0.00313 1.92275 A12 1.84835 -0.00073 0.00000 -0.00999 -0.01006 1.83830 A13 2.12759 -0.00197 0.00000 -0.01439 -0.01467 2.11292 A14 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A15 2.13627 -0.00351 0.00000 -0.02110 -0.02126 2.11501 A16 2.10496 0.00167 0.00000 0.00536 0.00524 2.11020 A17 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A18 2.04185 0.00276 0.00000 0.01955 0.01941 2.06126 A19 2.10496 0.00167 0.00000 0.00537 0.00525 2.11020 A20 2.04186 0.00276 0.00000 0.01955 0.01940 2.06126 A21 2.13637 -0.00444 0.00000 -0.02485 -0.02498 2.11139 A22 2.12760 -0.00197 0.00000 -0.01439 -0.01467 2.11293 A23 2.01888 0.00546 0.00000 0.03439 0.03416 2.05304 A24 2.13626 -0.00351 0.00000 -0.02110 -0.02125 2.11501 D1 -0.57083 -0.00121 0.00000 -0.05991 -0.06018 -0.63102 D2 1.53545 -0.00039 0.00000 -0.05049 -0.05070 1.48475 D3 -2.72849 -0.00080 0.00000 -0.05582 -0.05594 -2.78443 D4 1.53545 -0.00039 0.00000 -0.05049 -0.05070 1.48475 D5 -2.64145 0.00044 0.00000 -0.04107 -0.04122 -2.68267 D6 -0.62221 0.00002 0.00000 -0.04640 -0.04646 -0.66867 D7 -2.72849 -0.00080 0.00000 -0.05582 -0.05594 -2.78443 D8 -0.62221 0.00002 0.00000 -0.04640 -0.04646 -0.66867 D9 1.39704 -0.00040 0.00000 -0.05174 -0.05170 1.34533 D10 0.40938 0.00057 0.00000 0.03971 0.03965 0.44903 D11 -2.76351 -0.00019 0.00000 0.00075 0.00034 -2.76317 D12 -1.71246 -0.00001 0.00000 0.03108 0.03115 -1.68131 D13 1.39783 -0.00078 0.00000 -0.00788 -0.00815 1.38968 D14 2.55814 0.00093 0.00000 0.04052 0.04051 2.59864 D15 -0.61476 0.00016 0.00000 0.00156 0.00120 -0.61356 D16 0.40939 0.00057 0.00000 0.03971 0.03965 0.44903 D17 -2.76351 -0.00019 0.00000 0.00075 0.00034 -2.76316 D18 -1.71245 -0.00001 0.00000 0.03107 0.03115 -1.68131 D19 1.39784 -0.00078 0.00000 -0.00788 -0.00816 1.38968 D20 2.55814 0.00093 0.00000 0.04052 0.04050 2.59865 D21 -0.61475 0.00016 0.00000 0.00156 0.00120 -0.61355 D22 -0.02727 0.00014 0.00000 0.00082 0.00095 -0.02632 D23 3.11695 -0.00058 0.00000 -0.03043 -0.02982 3.08713 D24 -3.13545 0.00079 0.00000 0.04141 0.04066 -3.09480 D25 0.00877 0.00008 0.00000 0.01016 0.00989 0.01866 D26 -0.18642 -0.00064 0.00000 -0.02390 -0.02416 -0.21058 D27 2.95269 0.00003 0.00000 0.00565 0.00568 2.95836 D28 2.95269 0.00003 0.00000 0.00565 0.00568 2.95836 D29 -0.19139 0.00069 0.00000 0.03520 0.03552 -0.15588 D30 -0.02726 0.00014 0.00000 0.00082 0.00094 -0.02632 D31 -3.13545 0.00079 0.00000 0.04141 0.04065 -3.09479 D32 3.11695 -0.00058 0.00000 -0.03043 -0.02983 3.08713 D33 0.00877 0.00008 0.00000 0.01015 0.00989 0.01866 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.089233 0.001800 NO RMS Displacement 0.024884 0.001200 NO Predicted change in Energy=-1.133028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.477921 2.382353 0.011390 2 6 0 3.477926 3.877541 -0.381361 3 6 0 4.800585 4.557562 -0.113611 4 6 0 5.944699 3.858852 -0.086244 5 6 0 5.944694 2.401026 -0.283727 6 6 0 4.800576 1.702324 -0.256358 7 1 0 3.241817 2.275724 1.084514 8 1 0 3.241825 3.984169 -1.454486 9 1 0 4.799442 5.641349 -0.011131 10 1 0 6.901144 4.356467 0.056542 11 1 0 6.901137 1.903406 -0.426512 12 1 0 4.799427 0.618536 -0.358835 13 1 0 2.670684 1.860177 -0.516310 14 1 0 2.670690 4.399721 0.146336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545911 0.000000 3 C 2.548843 1.511141 0.000000 4 C 2.876556 2.484434 1.340873 0.000000 5 C 2.484434 2.876556 2.447156 1.471141 0.000000 6 C 1.511140 2.548842 2.858804 2.447155 1.340873 7 H 1.103952 2.184114 3.011984 3.344031 3.032051 8 H 2.184113 1.103952 2.134586 3.032048 3.344028 9 H 3.516814 2.234837 1.088622 2.120035 3.447550 10 H 3.951914 3.484186 2.117012 1.087564 2.203253 11 H 3.484186 3.951913 3.399230 2.203253 1.087564 12 H 2.234836 3.516814 3.946651 3.447550 2.120035 13 H 1.096707 2.177064 3.460423 3.859901 3.326523 14 H 2.177064 1.096707 2.151497 3.326524 3.859901 6 7 8 9 10 6 C 0.000000 7 H 2.134586 0.000000 8 H 3.011982 3.060279 0.000000 9 H 3.946651 3.867048 2.693639 0.000000 10 H 3.399230 4.333231 3.976484 2.464276 0.000000 11 H 2.117012 3.976486 4.333228 4.308350 2.500169 12 H 1.088622 2.693637 3.867048 5.034833 4.308350 13 H 2.151496 1.749717 2.391176 4.368533 4.945343 14 H 3.460423 2.391177 1.749717 2.469417 4.231628 11 12 13 14 11 H 0.000000 12 H 2.464276 0.000000 13 H 4.231627 2.469417 0.000000 14 H 4.945344 4.368533 2.624573 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201729 -0.745865 -0.202826 2 6 0 1.201723 0.745874 0.202827 3 6 0 -0.120937 1.428182 -0.059039 4 6 0 -1.265050 0.729734 -0.092440 5 6 0 -1.265044 -0.729744 0.092441 6 6 0 -0.120926 -1.428182 0.059038 7 1 0 1.437833 -0.843219 -1.276832 8 1 0 1.437824 0.843229 1.276833 9 1 0 -0.119794 2.512814 -0.152154 10 1 0 -2.221496 1.228563 -0.230923 11 1 0 -2.221486 -1.228579 0.230923 12 1 0 -0.119776 -2.512815 0.152149 13 1 0 2.008967 -1.272579 0.320343 14 1 0 2.008958 1.272594 -0.320340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298780 5.0256425 2.6433458 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1172112956 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000000 -0.000003 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418612255 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712248 0.000841581 0.000507674 2 6 -0.000712139 -0.000841548 -0.000507728 3 6 -0.001763701 0.000968878 0.000027336 4 6 0.001306441 -0.002750331 -0.001184253 5 6 0.001306242 0.002750448 0.001184320 6 6 -0.001763447 -0.000969062 -0.000027295 7 1 0.000784989 0.000558146 -0.000216200 8 1 0.000784938 -0.000558118 0.000216202 9 1 0.000939466 -0.000383425 0.000531107 10 1 -0.000188464 0.000495303 0.000199946 11 1 -0.000188443 -0.000495340 -0.000199958 12 1 0.000939422 0.000383448 -0.000531182 13 1 -0.000366537 0.000382360 -0.000025200 14 1 -0.000366518 -0.000382341 0.000025232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750448 RMS 0.000953312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060825 RMS 0.000496785 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= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5642D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01271 0.01480 0.01641 0.01993 Eigenvalues --- 0.02067 0.02348 0.03715 0.03921 0.05403 Eigenvalues --- 0.05905 0.09464 0.09517 0.09751 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21215 0.21999 0.28136 0.30895 0.31008 Eigenvalues --- 0.32238 0.32383 0.32891 0.33077 0.35138 Eigenvalues --- 0.35139 0.35175 0.35191 0.37431 0.53750 Eigenvalues --- 0.56302 RFO step: Lambda=-2.35518241D-04 EMin= 5.05584021D-03 Quartic linear search produced a step of 0.10495. Iteration 1 RMS(Cart)= 0.02026074 RMS(Int)= 0.00023497 Iteration 2 RMS(Cart)= 0.00026213 RMS(Int)= 0.00007363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92135 -0.00140 0.00106 -0.00654 -0.00556 2.91578 R2 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R3 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R4 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 R5 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R6 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R7 2.07248 0.00010 -0.00209 0.00061 -0.00149 2.07099 R8 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R9 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R10 2.78005 -0.00206 0.00127 -0.00562 -0.00428 2.77577 R11 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00241 0.00216 2.53605 R13 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R14 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 A1 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A2 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A3 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A4 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A5 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A6 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 A7 1.97168 -0.00007 -0.00071 -0.00594 -0.00695 1.96473 A8 1.91812 -0.00011 0.00062 -0.00211 -0.00146 1.91666 A9 1.91587 -0.00041 0.00065 -0.00197 -0.00119 1.91468 A10 1.89227 0.00000 0.00081 -0.00158 -0.00069 1.89158 A11 1.92275 0.00034 -0.00033 0.00656 0.00630 1.92905 A12 1.83830 0.00028 -0.00106 0.00587 0.00477 1.84306 A13 2.11292 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A14 2.05304 0.00099 0.00358 0.00777 0.01138 2.06442 A15 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 A16 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A17 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A18 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A19 2.11020 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A20 2.06126 0.00059 0.00204 0.00425 0.00629 2.06755 A21 2.11139 -0.00052 -0.00262 -0.00274 -0.00536 2.10603 A22 2.11293 0.00010 -0.00154 -0.00216 -0.00386 2.10907 A23 2.05304 0.00099 0.00358 0.00777 0.01138 2.06442 A24 2.11501 -0.00108 -0.00223 -0.00563 -0.00782 2.10719 D1 -0.63102 -0.00006 -0.00632 -0.03347 -0.03979 -0.67081 D2 1.48475 -0.00019 -0.00532 -0.04104 -0.04639 1.43836 D3 -2.78443 -0.00014 -0.00587 -0.03630 -0.04216 -2.82659 D4 1.48475 -0.00019 -0.00532 -0.04104 -0.04639 1.43836 D5 -2.68267 -0.00031 -0.00433 -0.04862 -0.05300 -2.73567 D6 -0.66867 -0.00027 -0.00488 -0.04387 -0.04876 -0.71743 D7 -2.78443 -0.00014 -0.00587 -0.03630 -0.04216 -2.82659 D8 -0.66867 -0.00027 -0.00488 -0.04387 -0.04876 -0.71743 D9 1.34533 -0.00022 -0.00543 -0.03912 -0.04452 1.30081 D10 0.44903 0.00023 0.00416 0.02718 0.03132 0.48035 D11 -2.76317 0.00026 0.00004 0.02654 0.02651 -2.73666 D12 -1.68131 0.00042 0.00327 0.03489 0.03819 -1.64312 D13 1.38968 0.00044 -0.00086 0.03426 0.03338 1.42306 D14 2.59864 -0.00010 0.00425 0.02526 0.02947 2.62812 D15 -0.61356 -0.00008 0.00013 0.02463 0.02467 -0.58889 D16 0.44903 0.00023 0.00416 0.02718 0.03131 0.48035 D17 -2.76316 0.00026 0.00004 0.02654 0.02651 -2.73666 D18 -1.68131 0.00042 0.00327 0.03489 0.03819 -1.64312 D19 1.38968 0.00044 -0.00086 0.03425 0.03338 1.42306 D20 2.59865 -0.00010 0.00425 0.02526 0.02947 2.62812 D21 -0.61355 -0.00008 0.00013 0.02462 0.02466 -0.58889 D22 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D23 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D24 -3.09480 -0.00021 0.00427 -0.00948 -0.00532 -3.10012 D25 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 D26 -0.21058 0.00020 -0.00254 0.00024 -0.00230 -0.21288 D27 2.95836 0.00002 0.00060 -0.00888 -0.00828 2.95008 D28 2.95836 0.00002 0.00060 -0.00887 -0.00828 2.95008 D29 -0.15588 -0.00017 0.00373 -0.01799 -0.01426 -0.17014 D30 -0.02632 -0.00010 0.00010 -0.00959 -0.00947 -0.03579 D31 -3.09479 -0.00021 0.00427 -0.00949 -0.00532 -3.10012 D32 3.08713 0.00011 -0.00313 -0.00011 -0.00317 3.08396 D33 0.01866 0.00000 0.00104 0.00000 0.00097 0.01963 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066529 0.001800 NO RMS Displacement 0.020305 0.001200 NO Predicted change in Energy=-1.307928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.477284 2.386683 0.021765 2 6 0 3.477288 3.873210 -0.391736 3 6 0 4.796174 4.555729 -0.104408 4 6 0 5.941676 3.856957 -0.080853 5 6 0 5.941672 2.402921 -0.289117 6 6 0 4.796166 1.704156 -0.265562 7 1 0 3.268222 2.298864 1.100627 8 1 0 3.268229 3.961030 -1.470599 9 1 0 4.802276 5.637717 0.011823 10 1 0 6.894489 4.358591 0.073077 11 1 0 6.894482 1.901282 -0.443046 12 1 0 4.802261 0.622169 -0.381791 13 1 0 2.656170 1.863294 -0.481104 14 1 0 2.656177 4.396605 0.111131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542967 0.000000 3 C 2.541683 1.512564 0.000000 4 C 2.871492 2.483972 1.342018 0.000000 5 C 2.483972 2.871492 2.445580 1.468875 0.000000 6 C 1.512564 2.541683 2.856123 2.445580 1.342018 7 H 1.102435 2.179317 2.979964 3.312236 3.014888 8 H 2.179316 1.102435 2.134189 3.014887 3.312234 9 H 3.510687 2.243198 1.088230 2.116111 3.442773 10 H 3.945675 3.482658 2.115016 1.087743 2.205377 11 H 3.482658 3.945674 3.400539 2.205377 1.087743 12 H 2.243197 3.510687 3.943333 3.442773 2.116111 13 H 1.095920 2.173013 3.459874 3.863864 3.335053 14 H 2.173014 1.095920 2.156702 3.335053 3.863864 6 7 8 9 10 6 C 0.000000 7 H 2.134189 0.000000 8 H 2.979963 3.061698 0.000000 9 H 3.943333 3.832330 2.713329 0.000000 10 H 3.400538 4.295131 3.961156 2.453013 0.000000 11 H 2.115016 3.961157 4.295130 4.306411 2.510926 12 H 1.088230 2.713328 3.832330 5.030970 4.306411 13 H 2.156702 1.751057 2.398794 4.369785 4.949442 14 H 3.459874 2.398795 1.751058 2.481121 4.238653 11 12 13 14 11 H 0.000000 12 H 2.453013 0.000000 13 H 4.238653 2.481121 0.000000 14 H 4.949442 4.369785 2.601617 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200532 -0.740563 -0.216208 2 6 0 1.200526 0.740572 0.216208 3 6 0 -0.118360 1.426697 -0.062396 4 6 0 -1.263861 0.728282 -0.094856 5 6 0 -1.263856 -0.728291 0.094857 6 6 0 -0.118350 -1.426698 0.062396 7 1 0 1.409593 -0.814623 -1.296102 8 1 0 1.409586 0.814632 1.296102 9 1 0 -0.124462 2.510079 -0.164826 10 1 0 -2.216675 1.231836 -0.242379 11 1 0 -2.216666 -1.231852 0.242379 12 1 0 -0.124444 -2.510080 0.164824 13 1 0 2.021646 -1.270320 0.279948 14 1 0 2.021637 1.270335 -0.279947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416687 5.0270854 2.6532606 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2682831682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 0.000000 0.000000 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418800690 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486457 0.000197822 -0.000561554 2 6 0.000486485 -0.000197813 0.000561531 3 6 -0.000970109 0.000333777 -0.000302761 4 6 0.000602866 -0.001279210 -0.000243845 5 6 0.000602922 0.001279183 0.000243854 6 6 -0.000970105 -0.000333789 0.000302763 7 1 0.000335610 0.000335794 0.000639725 8 1 0.000335599 -0.000335765 -0.000639695 9 1 0.000001080 -0.000162761 0.000296664 10 1 -0.000011147 -0.000045816 0.000118351 11 1 -0.000011184 0.000045840 -0.000118342 12 1 0.000001090 0.000162743 -0.000296695 13 1 -0.000444778 -0.000176554 -0.000156495 14 1 -0.000444787 0.000176549 0.000156499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279210 RMS 0.000478760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028520 RMS 0.000245860 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= -1.88D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3608D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413193 trying DSYEV. Eigenvalues --- 0.00246 0.01274 0.01474 0.01633 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05908 0.09304 0.09440 0.09775 0.12118 Eigenvalues --- 0.15937 0.15951 0.15998 0.16154 0.20716 Eigenvalues --- 0.21135 0.21999 0.28054 0.30996 0.31659 Eigenvalues --- 0.32383 0.32872 0.32891 0.34525 0.35139 Eigenvalues --- 0.35145 0.35175 0.35211 0.37809 0.53714 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52277845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85034 -0.85034 Iteration 1 RMS(Cart)= 0.03158752 RMS(Int)= 0.00054853 Iteration 2 RMS(Cart)= 0.00061960 RMS(Int)= 0.00017603 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91578 -0.00049 -0.00473 -0.00039 -0.00529 2.91050 R2 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R3 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R4 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07121 R5 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R6 2.08330 0.00054 -0.00244 0.00293 0.00049 2.08379 R7 2.07099 0.00049 -0.00126 0.00148 0.00022 2.07121 R8 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R10 2.77577 -0.00103 -0.00364 -0.00067 -0.00415 2.77162 R11 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R12 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 A1 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A2 1.91666 -0.00017 -0.00124 -0.00164 -0.00280 1.91386 A3 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A4 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A5 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A6 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 A7 1.96473 0.00004 -0.00591 -0.00397 -0.01061 1.95412 A8 1.91666 -0.00017 -0.00124 -0.00164 -0.00280 1.91386 A9 1.91468 -0.00007 -0.00101 0.00306 0.00234 1.91702 A10 1.89158 0.00003 -0.00059 -0.00023 -0.00069 1.89089 A11 1.92905 0.00000 0.00536 0.00085 0.00643 1.93548 A12 1.84306 0.00017 0.00405 0.00227 0.00622 1.84928 A13 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10192 A14 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A15 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 A16 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A17 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A18 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A19 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A20 2.06755 0.00000 0.00535 -0.00069 0.00475 2.07230 A21 2.10603 0.00005 -0.00456 0.00157 -0.00290 2.10313 A22 2.10907 -0.00003 -0.00328 -0.00348 -0.00715 2.10191 A23 2.06442 0.00007 0.00968 0.00013 0.01000 2.07442 A24 2.10719 -0.00004 -0.00665 0.00356 -0.00289 2.10430 D1 -0.67081 -0.00012 -0.03384 -0.02652 -0.06031 -0.73112 D2 1.43836 -0.00017 -0.03945 -0.03061 -0.07010 1.36826 D3 -2.82659 -0.00010 -0.03585 -0.02706 -0.06285 -2.88944 D4 1.43836 -0.00017 -0.03945 -0.03061 -0.07010 1.36826 D5 -2.73567 -0.00021 -0.04506 -0.03471 -0.07988 -2.81555 D6 -0.71743 -0.00014 -0.04146 -0.03116 -0.07263 -0.79006 D7 -2.82659 -0.00010 -0.03585 -0.02706 -0.06285 -2.88944 D8 -0.71743 -0.00014 -0.04146 -0.03116 -0.07263 -0.79006 D9 1.30081 -0.00007 -0.03786 -0.02761 -0.06539 1.23542 D10 0.48035 0.00007 0.02663 0.01533 0.04186 0.52221 D11 -2.73666 0.00014 0.02254 0.01863 0.04110 -2.69555 D12 -1.64312 0.00023 0.03247 0.02012 0.05262 -1.59051 D13 1.42306 0.00030 0.02838 0.02343 0.05186 1.47492 D14 2.62812 0.00000 0.02506 0.01708 0.04200 2.67012 D15 -0.58889 0.00008 0.02097 0.02038 0.04125 -0.54764 D16 0.48035 0.00007 0.02663 0.01533 0.04186 0.52221 D17 -2.73666 0.00014 0.02254 0.01863 0.04110 -2.69556 D18 -1.64312 0.00023 0.03247 0.02012 0.05261 -1.59051 D19 1.42306 0.00030 0.02838 0.02343 0.05186 1.47492 D20 2.62812 0.00000 0.02506 0.01708 0.04200 2.67012 D21 -0.58889 0.00008 0.02097 0.02038 0.04125 -0.54764 D22 -0.03579 0.00006 -0.00805 0.00719 -0.00085 -0.03664 D23 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D24 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D25 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 D26 -0.21288 -0.00007 -0.00196 -0.01994 -0.02181 -0.23470 D27 2.95008 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D28 2.95008 -0.00008 -0.00704 -0.01334 -0.02035 2.92973 D29 -0.17014 -0.00009 -0.01213 -0.00674 -0.01889 -0.18902 D30 -0.03579 0.00006 -0.00805 0.00718 -0.00085 -0.03664 D31 -3.10012 -0.00002 -0.00453 0.00396 -0.00064 -3.10076 D32 3.08396 0.00007 -0.00270 0.00041 -0.00225 3.08171 D33 0.01963 -0.00002 0.00083 -0.00282 -0.00203 0.01760 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104358 0.001800 NO RMS Displacement 0.031708 0.001200 NO Predicted change in Energy=-9.077967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.479219 2.392846 0.037979 2 6 0 3.479223 3.867047 -0.407950 3 6 0 4.789265 4.553668 -0.091774 4 6 0 5.935981 3.853879 -0.067955 5 6 0 5.935977 2.405999 -0.302014 6 6 0 4.789256 1.706218 -0.278197 7 1 0 3.310678 2.334497 1.126152 8 1 0 3.310683 3.925397 -1.496124 9 1 0 4.796834 5.632977 0.044599 10 1 0 6.885575 4.355766 0.104362 11 1 0 6.885568 1.904107 -0.474330 12 1 0 4.796818 0.626908 -0.414570 13 1 0 2.638741 1.863957 -0.425880 14 1 0 2.638749 4.395941 0.055908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540169 0.000000 3 C 2.530258 1.512489 0.000000 4 C 2.860336 2.480207 1.343588 0.000000 5 C 2.480207 2.860336 2.443692 1.466677 0.000000 6 C 1.512490 2.530258 2.853546 2.443692 1.343588 7 H 1.102693 2.174991 2.931601 3.259852 2.989476 8 H 2.174991 1.102693 2.133805 2.989476 3.259852 9 H 3.497799 2.249313 1.087917 2.115541 3.439647 10 H 3.932012 3.479158 2.114746 1.087801 2.206460 11 H 3.479158 3.932012 3.400148 2.206461 1.087801 12 H 2.249313 3.497799 3.940012 3.439648 2.115541 13 H 1.096035 2.172349 3.459902 3.867776 3.343788 14 H 2.172349 1.096035 2.161344 3.343787 3.867776 6 7 8 9 10 6 C 0.000000 7 H 2.133805 0.000000 8 H 2.931601 3.067132 0.000000 9 H 3.940012 3.776028 2.738302 0.000000 10 H 3.400148 4.231958 3.940383 2.449016 0.000000 11 H 2.114746 3.940383 4.231959 4.305412 2.519031 12 H 1.087917 2.738302 3.776028 5.027083 4.305412 13 H 2.161344 1.755481 2.417946 4.368550 4.952359 14 H 3.459902 2.417946 1.755481 2.487512 4.247292 11 12 13 14 11 H 0.000000 12 H 2.449016 0.000000 13 H 4.247293 2.487512 0.000000 14 H 4.952359 4.368549 2.577414 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196170 -0.732627 -0.237246 2 6 0 1.196169 0.732629 0.237246 3 6 0 -0.113871 1.425267 -0.065528 4 6 0 -1.260589 0.726077 -0.102939 5 6 0 -1.260588 -0.726078 0.102939 6 6 0 -0.113869 -1.425268 0.065528 7 1 0 1.364710 -0.769821 -1.326348 8 1 0 1.364709 0.769823 1.326348 9 1 0 -0.121438 2.507023 -0.180902 10 1 0 -2.210182 1.231219 -0.265471 11 1 0 -2.210180 -1.231222 0.265471 12 1 0 -0.121434 -2.507023 0.180903 13 1 0 2.036646 -1.270433 0.216248 14 1 0 2.036644 1.270436 -0.216248 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529749 5.0396917 2.6713746 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5266674476 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002166 0.000000 0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418898589 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397925 -0.000127932 -0.000847735 2 6 0.000397876 0.000127919 0.000847717 3 6 0.000398646 -0.000265698 -0.000297296 4 6 -0.000201094 0.000500262 -0.000099022 5 6 -0.000200947 -0.000500340 0.000098996 6 6 0.000398507 0.000265779 0.000297340 7 1 -0.000128213 0.000193596 0.000517713 8 1 -0.000128210 -0.000193590 -0.000517704 9 1 -0.000463375 -0.000026528 0.000108673 10 1 0.000146821 -0.000376695 0.000094669 11 1 0.000146784 0.000376735 -0.000094670 12 1 -0.000463346 0.000026501 -0.000108669 13 1 -0.000150685 -0.000224836 -0.000061536 14 1 -0.000150689 0.000224827 0.000061523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847735 RMS 0.000331687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519578 RMS 0.000189634 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 2 3 4 DE= -9.79D-05 DEPred=-9.08D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 9.0158D-01 7.9287D-01 Trust test= 1.08D+00 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.01277 0.01456 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17843 0.20517 Eigenvalues --- 0.21006 0.21999 0.27905 0.30973 0.31594 Eigenvalues --- 0.32383 0.32891 0.32925 0.35087 0.35139 Eigenvalues --- 0.35175 0.35180 0.35459 0.37351 0.53656 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.59265823D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20132 -0.49415 0.29283 Iteration 1 RMS(Cart)= 0.00262984 RMS(Int)= 0.00004124 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00004080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91050 -0.00015 0.00056 -0.00130 -0.00070 2.90980 R2 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R3 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R4 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R5 2.85819 -0.00025 -0.00082 0.00044 -0.00035 2.85784 R6 2.08379 0.00052 0.00094 0.00043 0.00136 2.08515 R7 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07167 R8 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77162 0.00007 0.00042 -0.00010 0.00027 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53901 -0.00007 -0.00004 -0.00014 -0.00020 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A2 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A3 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A4 1.89089 0.00009 0.00006 0.00110 0.00114 1.89202 A5 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A6 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A7 1.95412 0.00005 -0.00010 -0.00013 -0.00006 1.95405 A8 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A9 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A10 1.89089 0.00009 0.00006 0.00110 0.00114 1.89203 A11 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93534 A12 1.84928 0.00002 -0.00014 0.00014 0.00002 1.84930 A13 2.10192 0.00001 -0.00031 0.00033 0.00010 2.10202 A14 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A15 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A18 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.07230 -0.00038 -0.00089 -0.00132 -0.00222 2.07008 A21 2.10313 0.00042 0.00098 0.00160 0.00256 2.10569 A22 2.10191 0.00001 -0.00031 0.00033 0.00010 2.10202 A23 2.07442 -0.00045 -0.00132 -0.00104 -0.00241 2.07201 A24 2.10430 0.00044 0.00171 0.00102 0.00267 2.10698 D1 -0.73112 0.00003 -0.00049 -0.00003 -0.00054 -0.73166 D2 1.36826 0.00005 -0.00053 -0.00011 -0.00063 1.36763 D3 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D4 1.36826 0.00005 -0.00053 -0.00011 -0.00063 1.36763 D5 -2.81555 0.00007 -0.00056 -0.00018 -0.00072 -2.81627 D6 -0.79006 0.00004 -0.00034 -0.00093 -0.00127 -0.79133 D7 -2.88944 0.00002 -0.00031 -0.00085 -0.00118 -2.89062 D8 -0.79006 0.00004 -0.00034 -0.00093 -0.00127 -0.79133 D9 1.23542 0.00000 -0.00013 -0.00167 -0.00182 1.23360 D10 0.52221 -0.00005 -0.00074 0.00073 0.00000 0.52221 D11 -2.69555 0.00003 0.00051 0.00531 0.00584 -2.68972 D12 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D13 1.47492 0.00017 0.00067 0.00719 0.00784 1.48276 D14 2.67012 0.00004 -0.00017 0.00155 0.00140 2.67152 D15 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 D16 0.52221 -0.00005 -0.00074 0.00073 0.00000 0.52221 D17 -2.69556 0.00003 0.00051 0.00531 0.00584 -2.68972 D18 -1.59051 0.00008 -0.00059 0.00261 0.00201 -1.58850 D19 1.47492 0.00017 0.00067 0.00719 0.00784 1.48276 D20 2.67012 0.00004 -0.00017 0.00155 0.00140 2.67152 D21 -0.54764 0.00012 0.00108 0.00613 0.00724 -0.54040 D22 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D23 3.08171 0.00006 0.00048 0.00396 0.00444 3.08615 D24 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D25 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 D26 -0.23470 -0.00002 -0.00372 0.00207 -0.00168 -0.23637 D27 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D28 2.92973 -0.00006 -0.00167 -0.00333 -0.00501 2.92473 D29 -0.18902 -0.00010 0.00037 -0.00872 -0.00834 -0.19736 D30 -0.03664 0.00003 0.00260 -0.00149 0.00110 -0.03554 D31 -3.10076 -0.00001 0.00143 -0.00606 -0.00462 -3.10538 D32 3.08171 0.00006 0.00048 0.00397 0.00444 3.08615 D33 0.01760 0.00002 -0.00069 -0.00061 -0.00129 0.01631 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007476 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-7.090180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.479816 2.393260 0.038708 2 6 0 3.479820 3.866633 -0.408680 3 6 0 4.789598 4.553526 -0.092893 4 6 0 5.936300 3.853960 -0.068000 5 6 0 5.936296 2.405919 -0.301969 6 6 0 4.789589 1.706359 -0.277078 7 1 0 3.311402 2.338453 1.127817 8 1 0 3.311408 3.921441 -1.497789 9 1 0 4.793572 5.632338 0.047355 10 1 0 6.886633 4.353101 0.107954 11 1 0 6.886625 1.906772 -0.477922 12 1 0 4.793557 0.627547 -0.417325 13 1 0 2.638971 1.862871 -0.423356 14 1 0 2.638979 4.397027 0.053384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539800 0.000000 3 C 2.529742 1.512302 0.000000 4 C 2.859956 2.480023 1.343480 0.000000 5 C 2.480023 2.859956 2.443532 1.466821 0.000000 6 C 1.512302 2.529742 2.853118 2.443532 1.343480 7 H 1.103415 2.173596 2.929461 3.258348 2.989801 8 H 2.173596 1.103415 2.135020 2.989801 3.258348 9 H 3.495377 2.247582 1.087898 2.117018 3.440585 10 H 3.930925 3.479932 2.116144 1.087765 2.205152 11 H 3.479932 3.930925 3.398688 2.205152 1.087765 12 H 2.247582 3.495377 3.939363 3.440585 2.117018 13 H 1.096282 2.173086 3.460350 3.868215 3.343947 14 H 2.173086 1.096282 2.161261 3.343947 3.868215 6 7 8 9 10 6 C 0.000000 7 H 2.135020 0.000000 8 H 2.929461 3.065886 0.000000 9 H 3.939363 3.770133 2.740702 0.000000 10 H 3.398688 4.228617 3.942965 2.453777 0.000000 11 H 2.116144 3.942965 4.228617 4.305419 2.515507 12 H 1.087898 2.740702 3.770133 5.026317 4.305419 13 H 2.161261 1.756268 2.417495 4.367236 4.952389 14 H 3.460350 2.417495 1.756268 2.483607 4.248231 11 12 13 14 11 H 0.000000 12 H 2.453777 0.000000 13 H 4.248231 2.483607 0.000000 14 H 4.952389 4.367236 2.578609 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195856 -0.732207 -0.237949 2 6 0 1.195856 0.732207 0.237949 3 6 0 -0.113919 1.425102 -0.064447 4 6 0 -1.260624 0.726155 -0.102911 5 6 0 -1.260624 -0.726155 0.102911 6 6 0 -0.113919 -1.425102 0.064447 7 1 0 1.364269 -0.765866 -1.327917 8 1 0 1.364269 0.765866 1.327917 9 1 0 -0.117891 2.506433 -0.183730 10 1 0 -2.210955 1.228619 -0.269144 11 1 0 -2.210955 -1.228619 0.269144 12 1 0 -0.117890 -2.506433 0.183731 13 1 0 2.036699 -1.271465 0.213734 14 1 0 2.036699 1.271465 -0.213734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546172 5.0394858 2.6722480 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5397317387 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418910131 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102776 0.000004631 -0.000040762 2 6 0.000102751 -0.000004637 0.000040767 3 6 0.000189289 -0.000104767 -0.000034793 4 6 -0.000162092 0.000291443 0.000132000 5 6 -0.000162054 -0.000291467 -0.000132010 6 6 0.000189248 0.000104801 0.000034782 7 1 -0.000015929 -0.000015078 0.000131692 8 1 -0.000015920 0.000015077 -0.000131685 9 1 -0.000147939 -0.000002604 -0.000011437 10 1 0.000051641 -0.000110670 0.000010092 11 1 0.000051630 0.000110679 -0.000010086 12 1 -0.000147931 0.000002596 0.000011445 13 1 -0.000017734 -0.000077336 -0.000016639 14 1 -0.000017737 0.000077331 0.000016635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291467 RMS 0.000109181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150475 RMS 0.000063818 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 2 3 4 5 DE= -1.15D-05 DEPred=-7.09D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3334D+00 7.3388D-02 Trust test= 1.63D+00 RLast= 2.45D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01632 0.01979 Eigenvalues --- 0.02214 0.02344 0.03810 0.04203 0.05462 Eigenvalues --- 0.06005 0.09203 0.09329 0.09685 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20518 Eigenvalues --- 0.20957 0.21999 0.28088 0.30972 0.31625 Eigenvalues --- 0.32383 0.32416 0.32891 0.33340 0.35139 Eigenvalues --- 0.35140 0.35175 0.35213 0.37291 0.53654 Eigenvalues --- 0.56033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.14089850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13578 0.01720 -0.32951 0.17653 Iteration 1 RMS(Cart)= 0.00221951 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90970 R2 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R3 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R4 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R5 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R6 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R7 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R8 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R10 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 A1 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A2 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A3 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A4 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A5 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A6 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A7 1.95405 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A8 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A9 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A10 1.89203 0.00001 0.00017 0.00028 0.00044 1.89246 A11 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A12 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A13 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A14 2.07201 -0.00015 -0.00081 -0.00015 -0.00097 2.07104 A15 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A16 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A17 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A18 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A21 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A22 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.07201 -0.00015 -0.00081 -0.00015 -0.00097 2.07104 A24 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 D1 -0.73166 -0.00005 -0.00228 -0.00137 -0.00366 -0.73532 D2 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D3 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D4 1.36763 -0.00003 -0.00262 -0.00091 -0.00353 1.36410 D5 -2.81627 -0.00001 -0.00296 -0.00044 -0.00339 -2.81966 D6 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D7 -2.89062 -0.00001 -0.00233 -0.00072 -0.00307 -2.89369 D8 -0.79133 0.00001 -0.00268 -0.00026 -0.00293 -0.79426 D9 1.23360 0.00003 -0.00239 -0.00007 -0.00247 1.23113 D10 0.52221 0.00001 0.00087 0.00099 0.00187 0.52408 D11 -2.68972 0.00002 0.00240 0.00106 0.00346 -2.68625 D12 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D13 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D14 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D15 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 D16 0.52221 0.00001 0.00088 0.00099 0.00187 0.52408 D17 -2.68972 0.00002 0.00240 0.00106 0.00347 -2.68625 D18 -1.58850 -0.00001 0.00158 0.00039 0.00196 -1.58654 D19 1.48276 0.00000 0.00311 0.00046 0.00355 1.48632 D20 2.67152 0.00002 0.00141 0.00036 0.00178 2.67331 D21 -0.54040 0.00003 0.00294 0.00043 0.00338 -0.53702 D22 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D23 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D24 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D25 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D26 -0.23637 -0.00007 -0.00316 -0.00064 -0.00381 -0.24018 D27 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D28 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92154 D29 -0.19736 -0.00001 -0.00150 -0.00106 -0.00256 -0.19991 D30 -0.03554 0.00003 0.00169 0.00006 0.00175 -0.03379 D31 -3.10538 0.00003 0.00021 0.00000 0.00022 -3.10516 D32 3.08615 0.00000 0.00082 0.00027 0.00108 3.08723 D33 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-1.684607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.480296 2.393670 0.039966 2 6 0 3.480301 3.866224 -0.409937 3 6 0 4.789409 4.553428 -0.092654 4 6 0 5.935956 3.853886 -0.066731 5 6 0 5.935951 2.405992 -0.303238 6 6 0 4.789401 1.706457 -0.277317 7 1 0 3.313583 2.340762 1.129719 8 1 0 3.313589 3.919133 -1.499691 9 1 0 4.791586 5.632036 0.049061 10 1 0 6.886655 4.351619 0.111183 11 1 0 6.886647 1.908253 -0.481152 12 1 0 4.791571 0.627849 -0.419032 13 1 0 2.638807 1.862259 -0.419962 14 1 0 2.638815 4.397640 0.049990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539749 0.000000 3 C 2.529016 1.512179 0.000000 4 C 2.859000 2.479553 1.343354 0.000000 5 C 2.479553 2.859000 2.443438 1.467084 0.000000 6 C 1.512179 2.529016 2.852954 2.443438 1.343354 7 H 1.103700 2.173792 2.927141 3.255438 2.989053 8 H 2.173792 1.103700 2.135446 2.989053 3.255439 9 H 3.493792 2.246830 1.087880 2.117736 3.441082 10 H 3.929621 3.480003 2.116770 1.087759 2.204778 11 H 3.480003 3.929621 3.397983 2.204778 1.087759 12 H 2.246830 3.493792 3.939124 3.441082 2.117736 13 H 1.096373 2.173496 3.460435 3.868144 3.343715 14 H 2.173496 1.096373 2.160943 3.343715 3.868144 6 7 8 9 10 6 C 0.000000 7 H 2.135446 0.000000 8 H 2.927141 3.066766 0.000000 9 H 3.939124 3.766272 2.741742 0.000000 10 H 3.397983 4.224666 3.943192 2.456143 0.000000 11 H 2.116770 3.943192 4.224667 4.305457 2.514139 12 H 1.087880 2.741742 3.766272 5.026032 4.305457 13 H 2.160943 1.756644 2.419065 4.366424 4.952094 14 H 3.460435 2.419065 1.756644 2.481564 4.248530 11 12 13 14 11 H 0.000000 12 H 2.456143 0.000000 13 H 4.248530 2.481564 0.000000 14 H 4.952094 4.366424 2.578568 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195364 -0.731700 -0.239422 2 6 0 1.195364 0.731699 0.239422 3 6 0 -0.113742 1.425029 -0.064252 4 6 0 -1.260291 0.726138 -0.103960 5 6 0 -1.260292 -0.726137 0.103960 6 6 0 -0.113743 -1.425029 0.064252 7 1 0 1.362076 -0.763116 -1.330007 8 1 0 1.362077 0.763115 1.330007 9 1 0 -0.115916 2.506221 -0.184677 10 1 0 -2.210988 1.227285 -0.272027 11 1 0 -2.210989 -1.227283 0.272027 12 1 0 -0.115917 -2.506221 0.184677 13 1 0 2.036850 -1.272077 0.209940 14 1 0 2.036851 1.272075 -0.209940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548320 5.0408665 2.6736373 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5575860942 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911809 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044752 0.000043600 0.000053043 2 6 -0.000044755 -0.000043601 -0.000053043 3 6 0.000053385 0.000003562 0.000023457 4 6 -0.000029990 0.000091493 0.000009578 5 6 -0.000029992 -0.000091491 -0.000009577 6 6 0.000053385 -0.000003559 -0.000023458 7 1 0.000010175 0.000001120 -0.000033620 8 1 0.000010176 -0.000001123 0.000033620 9 1 -0.000000042 0.000007393 -0.000005659 10 1 0.000004108 -0.000007436 0.000001985 11 1 0.000004109 0.000007434 -0.000001986 12 1 -0.000000043 -0.000007393 0.000005662 13 1 0.000007117 -0.000006415 0.000005699 14 1 0.000007119 0.000006416 -0.000005700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091493 RMS 0.000031634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070179 RMS 0.000013912 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 2 3 4 5 6 DE= -1.68D-06 DEPred=-1.68D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3334D+00 4.7432D-02 Trust test= 9.96D-01 RLast= 1.58D-02 DXMaxT set to 7.93D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01974 Eigenvalues --- 0.02229 0.02345 0.03814 0.04223 0.05462 Eigenvalues --- 0.05996 0.09005 0.09324 0.09583 0.12024 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20944 0.21999 0.28068 0.30970 0.31656 Eigenvalues --- 0.32383 0.32891 0.32983 0.33237 0.35138 Eigenvalues --- 0.35139 0.35175 0.35214 0.38124 0.53650 Eigenvalues --- 0.55701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62244315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25619 -0.28779 0.01578 0.05177 -0.03595 Iteration 1 RMS(Cart)= 0.00075450 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95337 0.00000 -0.00025 0.00002 -0.00026 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00015 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A21 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.73532 -0.00001 -0.00140 -0.00011 -0.00150 -0.73682 D2 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D3 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D4 1.36410 -0.00001 -0.00144 -0.00019 -0.00163 1.36247 D5 -2.81966 0.00000 -0.00149 -0.00027 -0.00176 -2.82142 D6 -0.79426 0.00000 -0.00131 -0.00025 -0.00156 -0.79582 D7 -2.89369 0.00000 -0.00127 -0.00016 -0.00143 -2.89512 D8 -0.79426 0.00000 -0.00131 -0.00025 -0.00156 -0.79582 D9 1.23113 0.00000 -0.00114 -0.00022 -0.00136 1.22977 D10 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D11 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D12 -1.58654 0.00000 0.00098 0.00019 0.00118 -1.58536 D13 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D14 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D15 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 D16 0.52408 0.00000 0.00094 0.00007 0.00101 0.52509 D17 -2.68625 0.00000 0.00101 -0.00007 0.00093 -2.68532 D18 -1.58654 0.00000 0.00098 0.00020 0.00118 -1.58536 D19 1.48632 0.00000 0.00104 0.00005 0.00109 1.48741 D20 2.67331 0.00001 0.00081 0.00023 0.00103 2.67433 D21 -0.53702 0.00000 0.00087 0.00008 0.00095 -0.53608 D22 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D23 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D24 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D26 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D27 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D28 2.92154 0.00000 -0.00063 0.00000 -0.00064 2.92091 D29 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D30 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D31 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D33 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-4.905196D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.480342 2.393838 0.040373 2 6 0 3.480347 3.866056 -0.410344 3 6 0 4.789278 4.553426 -0.092339 4 6 0 5.935807 3.853889 -0.066384 5 6 0 5.935803 2.405990 -0.303585 6 6 0 4.789270 1.706460 -0.277631 7 1 0 3.314540 2.341615 1.130246 8 1 0 3.314546 3.918280 -1.500218 9 1 0 4.791316 5.631991 0.049756 10 1 0 6.886509 4.351426 0.112067 11 1 0 6.886502 1.908446 -0.482036 12 1 0 4.791301 0.627894 -0.419726 13 1 0 2.638498 1.862191 -0.418626 14 1 0 2.638506 4.397708 0.048654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609072155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018205 0.000010418 0.000007078 2 6 -0.000018206 -0.000010417 -0.000007076 3 6 0.000016437 0.000000115 -0.000000899 4 6 -0.000007634 0.000016237 0.000001085 5 6 -0.000007635 -0.000016236 -0.000001086 6 6 0.000016438 -0.000000114 0.000000897 7 1 0.000001364 -0.000001972 -0.000004144 8 1 0.000001365 0.000001971 0.000004144 9 1 0.000001308 -0.000000282 -0.000003136 10 1 0.000001275 -0.000001961 -0.000001840 11 1 0.000001275 0.000001960 0.000001840 12 1 0.000001308 0.000000282 0.000003137 13 1 0.000005455 0.000000651 0.000000995 14 1 0.000005455 -0.000000651 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018206 RMS 0.000007428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012301 RMS 0.000003185 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -6.33D-08 DEPred=-4.91D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.05D-03 DXMaxT set to 7.93D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01962 Eigenvalues --- 0.02260 0.02345 0.03815 0.04200 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09409 0.12022 Eigenvalues --- 0.12095 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20981 0.21999 0.28051 0.30970 0.31334 Eigenvalues --- 0.32316 0.32383 0.32891 0.33390 0.35017 Eigenvalues --- 0.35139 0.35159 0.35175 0.35427 0.53649 Eigenvalues --- 0.54542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07266 -0.08487 0.00852 -0.00345 0.00714 Iteration 1 RMS(Cart)= 0.00020883 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00005 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D2 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D3 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D4 1.36247 0.00000 0.00043 0.00000 0.00042 1.36290 D5 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D6 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D7 -2.89512 0.00000 0.00039 0.00004 0.00042 -2.89469 D8 -0.79582 0.00000 0.00045 0.00001 0.00046 -0.79537 D9 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D10 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D11 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D12 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D13 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D14 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D15 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D16 0.52509 0.00000 -0.00025 -0.00002 -0.00026 0.52483 D17 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D18 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D19 1.48741 0.00000 -0.00036 0.00002 -0.00034 1.48707 D20 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D21 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D26 -0.24079 0.00000 0.00016 -0.00002 0.00015 -0.24064 D27 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D33 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.676733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8644 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2167 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0638 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -165.8779 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0638 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6556 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -45.5973 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -165.8779 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -45.5973 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 70.4609 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0855 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8575 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8345 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2224 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 153.2281 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -30.715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0855 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8575 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2224 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 153.2281 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -30.715 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.906 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7961 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3558 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3558 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.480342 2.393838 0.040373 2 6 0 3.480347 3.866056 -0.410344 3 6 0 4.789278 4.553426 -0.092339 4 6 0 5.935807 3.853889 -0.066384 5 6 0 5.935803 2.405990 -0.303585 6 6 0 4.789270 1.706460 -0.277631 7 1 0 3.314540 2.341615 1.130246 8 1 0 3.314546 3.918280 -1.500218 9 1 0 4.791316 5.631991 0.049756 10 1 0 6.886509 4.351426 0.112067 11 1 0 6.886502 1.908446 -0.482036 12 1 0 4.791301 0.627894 -0.419726 13 1 0 2.638498 1.862191 -0.418626 14 1 0 2.638506 4.397708 0.048654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435980 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435980 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359875 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359875 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 14 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 7 8 9 10 11 12 1 C 0.359875 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359875 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606489 0.006698 0.000035 0.000007 -0.000178 0.002542 8 H 0.006698 0.606489 0.002542 -0.000178 0.000007 0.000035 9 H 0.000035 0.002542 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002542 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 14 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 13 14 1 C 0.364904 -0.032908 2 C -0.032908 0.364904 3 C 0.003799 -0.029602 4 C 0.000777 0.003142 5 C 0.003142 0.000777 6 C -0.029602 0.003799 7 H -0.037742 -0.006978 8 H -0.006978 -0.037742 9 H -0.000140 -0.004162 10 H 0.000009 -0.000148 11 H -0.000148 0.000009 12 H -0.004162 -0.000140 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.139525 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609072155D+02 E-N=-9.769112575681D+02 KE= 2.310703017123D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d)|C6H8|WLT113|21-Feb -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6 -31G(d)_opt||0,1|C,3.4803418915,2.3938375961,0.0403729062|C,3.48034656 22,3.866055732,-0.410344435|C,4.7892784791,4.5534256901,-0.0923389495| C,5.9358074604,3.8538888928,-0.0663843452|C,5.9358031695,2.4059895005, -0.3035849635|C,4.7892699096,1.7064596756,-0.277631415|H,3.3145401135, 2.3416148289,1.1302458886|H,3.3145460371,3.9182795438,-1.5002175583|H, 4.7913162768,5.6319912479,0.0497560569|H,6.8865091262,4.3514264191,0.1 120673161|H,6.8865019733,1.9084462063,-0.4820357851|H,4.791301271,0.62 78941127,-0.419726475|H,2.6384984919,1.8621906892,-0.4186257529|H,2.63 85059981,4.397707745,0.0486535118||Version=EM64W-G09RevD.01|State=1-A| HF=-233.4189119|RMSD=2.540e-009|RMSF=7.428e-006|Dipole=-0.1485163,0.00 00005,0.|Quadrupole=1.1522419,0.8935522,-2.0457941,-0.0000009,0.000002 5,0.3570172|PG=C01 [X(C6H8)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:58:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" ---------------------------------------------------------------------- WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_ opt ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.4803418915,2.3938375961,0.0403729062 C,0,3.4803465622,3.866055732,-0.410344435 C,0,4.7892784791,4.5534256901,-0.0923389495 C,0,5.9358074604,3.8538888928,-0.0663843452 C,0,5.9358031695,2.4059895005,-0.3035849635 C,0,4.7892699096,1.7064596756,-0.277631415 H,0,3.3145401135,2.3416148289,1.1302458886 H,0,3.3145460371,3.9182795438,-1.5002175583 H,0,4.7913162768,5.6319912479,0.0497560569 H,0,6.8865091262,4.3514264191,0.1120673161 H,0,6.8865019733,1.9084462063,-0.4820357851 H,0,4.791301271,0.6278941127,-0.419726475 H,0,2.6384984919,1.8621906892,-0.4186257529 H,0,2.6385059981,4.397707745,0.0486535118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.8644 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 110.8644 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.9696 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.405 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.5486 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.405 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.2167 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 78.0638 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -165.8779 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 78.0638 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -161.6556 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -45.5973 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -165.8779 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -45.5973 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 70.4609 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0855 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -153.8575 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -90.8345 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 85.2224 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 153.2281 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -30.715 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0855 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -153.8575 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -90.8345 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 85.2224 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 153.2281 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -30.715 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9342 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) 176.8888 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -177.906 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) 0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7961 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 167.3558 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 167.3558 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -11.4924 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -177.906 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 176.8888 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.917 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 3.480342 2.393838 0.040373 2 6 0 3.480347 3.866056 -0.410344 3 6 0 4.789278 4.553426 -0.092339 4 6 0 5.935807 3.853889 -0.066384 5 6 0 5.935803 2.405990 -0.303585 6 6 0 4.789270 1.706460 -0.277631 7 1 0 3.314540 2.341615 1.130246 8 1 0 3.314546 3.918280 -1.500218 9 1 0 4.791316 5.631991 0.049756 10 1 0 6.886509 4.351426 0.112067 11 1 0 6.886502 1.908446 -0.482036 12 1 0 4.791301 0.627894 -0.419726 13 1 0 2.638498 1.862191 -0.418626 14 1 0 2.638506 4.397708 0.048654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528784 1.512253 0.000000 4 C 2.858751 2.479465 1.343337 0.000000 5 C 2.479465 2.858751 2.443486 1.467200 0.000000 6 C 1.512253 2.528784 2.852989 2.443486 1.343337 7 H 1.103649 2.173667 2.926034 3.254219 2.988484 8 H 2.173668 1.103649 2.135502 2.988484 3.254219 9 H 3.493477 2.246967 1.087887 2.117781 3.441190 10 H 3.929284 3.480006 2.116828 1.087760 2.204843 11 H 3.480006 3.929284 3.397959 2.204843 1.087760 12 H 2.246967 3.493477 3.939160 3.441190 2.117781 13 H 1.096371 2.173534 3.460500 3.868227 3.343826 14 H 2.173534 1.096371 2.161007 3.343826 3.868227 6 7 8 9 10 6 C 0.000000 7 H 2.135502 0.000000 8 H 2.926034 3.066791 0.000000 9 H 3.939160 3.764957 2.742276 0.000000 10 H 3.397959 4.223150 3.942841 2.456331 0.000000 11 H 2.116828 3.942841 4.223150 4.305507 2.514182 12 H 1.087887 2.742276 3.764957 5.026072 4.305507 13 H 2.161007 1.756668 2.419583 4.366395 4.952123 14 H 3.460500 2.419583 1.756668 2.481542 4.248728 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.248729 2.481542 0.000000 14 H 4.952123 4.366395 2.578216 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195265 -0.731482 -0.239952 2 6 0 1.195265 0.731482 0.239952 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 -1.260196 0.726165 -0.104180 5 6 0 -1.260196 -0.726165 0.104180 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361066 -0.762022 -1.330649 8 1 0 1.361066 0.762021 1.330649 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 -2.210896 1.227156 -0.272702 11 1 0 -2.210897 -1.227155 0.272702 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208383 14 1 0 2.037107 1.272154 -0.208383 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547697 5.0411539 2.6739971 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609072155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Reactants\WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934231 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435980 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435980 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H 0.359875 -0.036899 0.001472 0.003809 -0.007369 -0.041263 8 H -0.036899 0.359875 -0.041263 -0.007369 0.003809 0.001472 9 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 10 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 12 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 13 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 14 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 7 8 9 10 11 12 1 C 0.359875 -0.036899 0.003777 -0.000093 0.006482 -0.051529 2 C -0.036899 0.359875 -0.051529 0.006482 -0.000093 0.003777 3 C 0.001472 -0.041263 0.361438 -0.050021 0.005827 0.000278 4 C 0.003809 -0.007369 -0.035830 0.361585 -0.047882 0.005068 5 C -0.007369 0.003809 0.005068 -0.047882 0.361585 -0.035830 6 C -0.041263 0.001472 0.000278 0.005827 -0.050021 0.361438 7 H 0.606489 0.006698 0.000035 0.000007 -0.000178 0.002542 8 H 0.006698 0.606489 0.002542 -0.000178 0.000007 0.000035 9 H 0.000035 0.002542 0.600692 -0.008026 -0.000167 0.000013 10 H 0.000007 -0.000178 -0.008026 0.614979 -0.005102 -0.000167 11 H -0.000178 0.000007 -0.000167 -0.005102 0.614979 -0.008026 12 H 0.002542 0.000035 0.000013 -0.000167 -0.008026 0.600692 13 H -0.037742 -0.006978 -0.000140 0.000009 -0.000148 -0.004162 14 H -0.006978 -0.037742 -0.004162 -0.000148 0.000009 -0.000140 13 14 1 C 0.364904 -0.032908 2 C -0.032908 0.364904 3 C 0.003799 -0.029602 4 C 0.000777 0.003142 5 C 0.003142 0.000777 6 C -0.029602 0.003799 7 H -0.037742 -0.006978 8 H -0.006978 -0.037742 9 H -0.000140 -0.004162 10 H 0.000009 -0.000148 11 H -0.000148 0.000009 12 H -0.004162 -0.000140 13 H 0.599606 -0.000081 14 H -0.000081 0.599606 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.149503 9 H 0.126011 10 H 0.122729 11 H 0.122729 12 H 0.126011 13 H 0.139525 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.043327 8 H -0.043327 9 H -0.002467 10 H 0.001357 11 H 0.001357 12 H -0.002467 13 H -0.031001 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8891 YYYY= -295.4452 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609072155D+02 E-N=-9.769112562032D+02 KE= 2.310703013379D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5886 -7.8197 -4.9431 -0.0006 -0.0002 0.0008 Low frequencies --- 189.1861 300.9953 480.9319 Diagonal vibrational polarizability: 0.9949568 1.1421399 3.9889826 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1861 300.9949 480.9319 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 5 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 8 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 9 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 11 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3745 572.5835 674.7481 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 2 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 5 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 8 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 9 1 -0.01 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 11 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.01 0.02 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2536 781.6817 858.7732 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0428 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 2 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 3 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 4 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 5 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 6 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 7 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 8 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 9 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 10 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 11 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 12 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 13 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 14 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2276 971.2248 972.5734 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 2 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 3 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 4 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 7 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 8 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 9 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 10 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 11 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 12 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 13 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 14 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2774 1012.6111 1053.4388 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 3 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 4 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 7 1 0.06 0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 8 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 9 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 10 1 -0.07 0.05 0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 11 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 12 1 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 13 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 14 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0502 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 2 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 8 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 9 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 10 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 11 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 12 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 13 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4664 1280.9256 1369.8365 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 2 6 0.00 0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 3 6 0.04 0.03 -0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 4 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 5 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 6 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 7 1 -0.05 -0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 8 1 0.05 -0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 9 1 0.53 0.04 0.08 0.20 -0.02 0.00 0.33 0.00 0.04 10 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 11 1 0.21 -0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 12 1 -0.53 0.04 0.08 0.20 0.02 0.00 -0.33 0.00 0.04 13 1 0.05 0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.05 0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4016 1418.5322 1456.0626 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 8 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 9 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 10 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 14 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4712 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1593 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 2 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 8 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 9 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 10 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 11 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 12 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 13 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 14 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2962 2979.8685 2991.0256 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 2 6 -0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 3 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 0.01 -0.10 0.02 0.69 -0.09 0.01 0.68 8 1 -0.07 -0.01 0.01 -0.10 -0.02 -0.69 0.09 0.01 0.68 9 1 -0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.12 0.03 -0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 14 1 -0.12 0.03 -0.11 -0.04 -0.03 0.04 0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6370 3075.9611 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9962 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.04 -0.03 0.03 0.00 0.00 0.00 2 6 0.04 0.03 -0.04 0.04 0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 -0.03 0.01 0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 8 1 0.03 0.01 0.16 0.02 0.01 0.05 0.00 0.00 0.00 9 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 13 1 0.52 -0.33 0.29 -0.54 0.35 -0.29 -0.02 0.01 -0.01 14 1 -0.52 -0.33 0.29 -0.54 -0.35 0.29 0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2060 3187.6905 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2537 23.5387 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 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 5 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.35 -0.19 0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 11 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 13 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 14 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 357.03728 358.00161 674.92265 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328047D-43 -43.484065 -100.125759 Total V=0 0.994797D+13 12.997735 29.928390 Vib (Bot) 0.110806D-55 -55.955437 -128.842155 Vib (Bot) 1 0.105821D+01 0.024574 0.056583 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168080 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336018D+01 0.526362 1.211994 Vib (V=0) 1 0.167039D+01 0.222819 0.513059 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018191 0.000010409 0.000007077 2 6 -0.000018192 -0.000010408 -0.000007075 3 6 0.000016465 0.000000096 -0.000000899 4 6 -0.000007664 0.000016231 0.000001079 5 6 -0.000007666 -0.000016230 -0.000001080 6 6 0.000016466 -0.000000096 0.000000896 7 1 0.000001360 -0.000001970 -0.000004142 8 1 0.000001361 0.000001969 0.000004142 9 1 0.000001305 -0.000000281 -0.000003136 10 1 0.000001276 -0.000001960 -0.000001839 11 1 0.000001276 0.000001959 0.000001839 12 1 0.000001305 0.000000281 0.000003137 13 1 0.000005450 0.000000650 0.000000993 14 1 0.000005450 -0.000000650 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018192 RMS 0.000007429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012294 RMS 0.000003186 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018402 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D5 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D6 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79582 0.00000 0.00000 0.00040 0.00040 -0.79542 D9 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D10 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D14 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D16 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D20 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D27 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D28 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D29 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D30 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.534089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.8644 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,14) 110.8644 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.9696 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5486 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5486 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2167 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 78.0638 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -165.8779 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 78.0638 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -161.6556 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) -45.5973 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -165.8779 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -45.5973 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 70.4609 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0855 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.8575 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -90.8345 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 85.2224 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 153.2281 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -30.715 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0855 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.8575 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -90.8345 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 85.2224 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 153.2281 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -30.715 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8888 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.906 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7961 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.3558 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.3558 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4924 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.906 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d)|C6H8|WLT113|21-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||WLT_exercise 2_cyclohexadiene_reactant_symmetry broken_B3LYP_ 6-31G(d)_opt||0,1|C,3.4803418915,2.3938375961,0.0403729062|C,3.4803465 622,3.866055732,-0.410344435|C,4.7892784791,4.5534256901,-0.0923389495 |C,5.9358074604,3.8538888928,-0.0663843452|C,5.9358031695,2.4059895005 ,-0.3035849635|C,4.7892699096,1.7064596756,-0.277631415|H,3.3145401135 ,2.3416148289,1.1302458886|H,3.3145460371,3.9182795438,-1.5002175583|H ,4.7913162768,5.6319912479,0.0497560569|H,6.8865091262,4.3514264191,0. 1120673161|H,6.8865019733,1.9084462063,-0.4820357851|H,4.791301271,0.6 278941127,-0.419726475|H,2.6384984919,1.8621906892,-0.4186257529|H,2.6 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Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:01:20 2017.