Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8796. 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 06-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise2\Cyclohexadiene\prod613.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2708 -0.72859 -0.08056 C 0.12008 -1.419 -0.04869 C -1.20245 -0.7472 0.18468 C -1.20166 0.74847 -0.18482 C 0.1217 1.41895 0.04899 C 1.27161 0.72723 0.08037 H -2.00213 -1.2652 -0.37964 H 0.08637 -2.49984 -0.15838 H 2.23477 -1.20947 -0.22697 H -1.46097 0.8666 -1.25977 H -2.00106 1.26733 0.3789 H 0.08892 2.49959 0.16019 H 2.23621 1.20698 0.2265 H -1.46258 -0.86512 1.2594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,6) 1.4647 estimate D2E/DX2 ! ! R3 R(1,9) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.5016 estimate D2E/DX2 ! ! R5 R(2,8) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.5406 estimate D2E/DX2 ! ! R7 R(3,7) 1.1074 estimate D2E/DX2 ! ! R8 R(3,14) 1.112 estimate D2E/DX2 ! ! R9 R(4,5) 1.5018 estimate D2E/DX2 ! ! R10 R(4,10) 1.1121 estimate D2E/DX2 ! ! R11 R(4,11) 1.1073 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,12) 1.0868 estimate D2E/DX2 ! ! R14 R(6,13) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6031 estimate D2E/DX2 ! ! A2 A(2,1,9) 122.3987 estimate D2E/DX2 ! ! A3 A(6,1,9) 116.998 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9109 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.3886 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.674 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.3663 estimate D2E/DX2 ! ! A8 A(2,3,7) 110.3374 estimate D2E/DX2 ! ! A9 A(2,3,14) 107.9857 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.4069 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.5637 estimate D2E/DX2 ! ! A12 A(7,3,14) 105.9005 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.361 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.5619 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.4175 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.9708 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.3471 estimate D2E/DX2 ! ! A18 A(10,4,11) 105.9023 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.9006 estimate D2E/DX2 ! ! A20 A(4,5,12) 115.6737 estimate D2E/DX2 ! ! A21 A(6,5,12) 122.4006 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6085 estimate D2E/DX2 ! ! A23 A(1,6,13) 116.9917 estimate D2E/DX2 ! ! A24 A(5,6,13) 122.3996 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.5427 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5882 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 178.6157 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.5702 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -10.6645 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 169.1777 estimate D2E/DX2 ! ! D7 D(9,1,6,5) 169.1854 estimate D2E/DX2 ! ! D8 D(9,1,6,13) -10.9724 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 23.4105 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 146.5146 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -98.175 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -158.4206 estimate D2E/DX2 ! ! D13 D(8,2,3,7) -35.3165 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 79.9939 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -32.6696 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 88.0042 estimate D2E/DX2 ! ! D17 D(2,3,4,11) -156.3012 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -156.2845 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -35.6107 estimate D2E/DX2 ! ! D20 D(7,3,4,11) 80.0838 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 88.0281 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -151.2981 estimate D2E/DX2 ! ! D23 D(14,3,4,11) -35.6036 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 23.4503 estimate D2E/DX2 ! ! D25 D(3,4,5,12) -158.3317 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -98.1189 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 80.0991 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 146.5717 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -35.2103 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.586 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 178.5806 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -179.6837 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 0.4828 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 1.270802 -0.728592 -0.080561 2 6 0 0.120081 -1.419003 -0.048686 3 6 0 -1.202447 -0.747199 0.184675 4 6 0 -1.201661 0.748474 -0.184820 5 6 0 0.121697 1.418951 0.048986 6 6 0 1.271608 0.727226 0.080366 7 1 0 -2.002131 -1.265201 -0.379638 8 1 0 0.086365 -2.499844 -0.158383 9 1 0 2.234769 -1.209474 -0.226972 10 1 0 -1.460971 0.866596 -1.259767 11 1 0 -2.001061 1.267333 0.378902 12 1 0 0.088916 2.499593 0.160193 13 1 0 2.236212 1.206976 0.226504 14 1 0 -1.462583 -0.865123 1.259404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342327 0.000000 3 C 2.487500 1.501619 0.000000 4 C 2.881955 2.542340 1.540638 0.000000 5 C 2.439091 2.839635 2.542435 1.501826 0.000000 6 C 1.464686 2.439051 2.881971 2.487536 1.342298 7 H 3.330088 2.153362 1.107371 2.175682 3.449498 8 H 2.132201 1.086916 2.202383 3.494464 3.924437 9 H 1.087160 2.132509 3.492507 3.955299 3.383762 10 H 3.376053 3.031568 2.181188 1.112073 2.126680 11 H 3.860040 3.449417 2.175741 1.107266 2.153586 12 H 3.446157 3.924283 3.494263 2.202508 1.086843 13 H 2.184658 3.383712 3.955367 3.492618 2.132515 14 H 3.047218 2.126666 1.112034 2.181183 3.031839 6 7 8 9 10 6 C 0.000000 7 H 3.859888 0.000000 8 H 3.446126 2.436209 0.000000 9 H 2.184707 4.240016 2.507070 0.000000 10 H 3.046698 2.368974 3.865257 4.362938 0.000000 11 H 3.330346 2.643693 4.340236 4.944078 1.771306 12 H 2.132233 4.340227 5.009578 4.302529 2.661788 13 H 1.087188 4.943948 4.302382 2.458632 3.999253 14 H 3.376612 1.771337 2.661141 3.999788 3.056972 11 12 13 14 11 H 0.000000 12 H 2.436042 0.000000 13 H 4.240442 2.507217 0.000000 14 H 2.369095 3.864806 4.363664 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 1.270803 0.728590 0.080561 2 6 0 0.120083 1.419003 0.048686 3 6 0 -1.202446 0.747201 -0.184675 4 6 0 -1.201662 -0.748472 0.184820 5 6 0 0.121695 -1.418951 -0.048986 6 6 0 1.271607 -0.727228 -0.080366 7 1 0 -2.002129 1.265204 0.379638 8 1 0 0.086369 2.499844 0.158383 9 1 0 2.234771 1.209471 0.226972 10 1 0 -1.460972 -0.866594 1.259767 11 1 0 -2.001063 -1.267330 -0.378902 12 1 0 0.088912 -2.499593 -0.160193 13 1 0 2.236210 -1.206979 -0.226504 14 1 0 -1.462582 0.865125 -1.259404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833969 5.0090281 2.6464807 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 218.3774017447 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417421903 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83034 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47833 -0.44085 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38388 -0.36358 -0.32909 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09752 0.13412 0.13703 Alpha virt. eigenvalues -- 0.14996 0.16857 0.17484 0.19442 0.21600 Alpha virt. eigenvalues -- 0.23695 0.26270 0.26646 0.34701 0.42522 Alpha virt. eigenvalues -- 0.48709 0.50160 0.52891 0.54722 0.58425 Alpha virt. eigenvalues -- 0.58821 0.60852 0.61081 0.63700 0.64829 Alpha virt. eigenvalues -- 0.65611 0.66084 0.71688 0.73292 0.76724 Alpha virt. eigenvalues -- 0.83294 0.85243 0.85690 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93846 0.94476 0.96800 Alpha virt. eigenvalues -- 1.04692 1.06101 1.07633 1.16819 1.23548 Alpha virt. eigenvalues -- 1.34788 1.36552 1.41155 1.49492 1.51540 Alpha virt. eigenvalues -- 1.58318 1.62076 1.72421 1.75268 1.85141 Alpha virt. eigenvalues -- 1.87242 1.87535 1.93260 1.96227 2.00911 Alpha virt. eigenvalues -- 2.04280 2.06399 2.16608 2.19673 2.21815 Alpha virt. eigenvalues -- 2.23966 2.33841 2.36182 2.39481 2.51286 Alpha virt. eigenvalues -- 2.54003 2.56758 2.61865 2.67864 2.69154 Alpha virt. eigenvalues -- 2.74929 2.96031 3.20046 4.09494 4.16570 Alpha virt. eigenvalues -- 4.17132 4.36371 4.39079 4.62031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825996 0.670243 -0.030663 -0.028918 -0.031678 0.429188 2 C 0.670243 4.922765 0.372550 -0.028683 -0.037667 -0.031668 3 C -0.030663 0.372550 5.040201 0.362523 -0.028674 -0.028930 4 C -0.028918 -0.028683 0.362523 5.040173 0.372528 -0.030650 5 C -0.031678 -0.037667 -0.028674 0.372528 4.922846 0.670229 6 C 0.429188 -0.031668 -0.028930 -0.030650 0.670229 4.826006 7 H 0.002296 -0.030333 0.365526 -0.032540 0.003501 0.000788 8 H -0.035669 0.361652 -0.055442 0.004290 0.000227 0.005227 9 H 0.361995 -0.049842 0.006351 -0.000089 0.006188 -0.049161 10 H 0.003195 0.001167 -0.035412 0.360160 -0.041589 -0.006263 11 H 0.000788 0.003501 -0.032523 0.365521 -0.030314 0.002303 12 H 0.005227 0.000227 0.004288 -0.055431 0.361656 -0.035666 13 H -0.049162 0.006187 -0.000089 0.006348 -0.049841 0.361993 14 H -0.006241 -0.041581 0.360117 -0.035408 0.001174 0.003188 7 8 9 10 11 12 1 C 0.002296 -0.035669 0.361995 0.003195 0.000788 0.005227 2 C -0.030333 0.361652 -0.049842 0.001167 0.003501 0.000227 3 C 0.365526 -0.055442 0.006351 -0.035412 -0.032523 0.004288 4 C -0.032540 0.004290 -0.000089 0.360160 0.365521 -0.055431 5 C 0.003501 0.000227 0.006188 -0.041589 -0.030314 0.361656 6 C 0.000788 0.005227 -0.049161 -0.006263 0.002303 -0.035666 7 H 0.601003 -0.004140 -0.000145 -0.009104 0.001296 -0.000150 8 H -0.004140 0.604666 -0.007568 -0.000052 -0.000150 0.000012 9 H -0.000145 -0.007568 0.615741 0.000013 0.000009 -0.000167 10 H -0.009104 -0.000052 0.000013 0.609699 -0.037872 0.002235 11 H 0.001296 -0.000150 0.000009 -0.037872 0.600971 -0.004143 12 H -0.000150 0.000012 -0.000167 0.002235 -0.004143 0.604630 13 H 0.000009 -0.000167 -0.005756 -0.000180 -0.000145 -0.007566 14 H -0.037870 0.002228 -0.000180 0.006399 -0.009097 -0.000052 13 14 1 C -0.049162 -0.006241 2 C 0.006187 -0.041581 3 C -0.000089 0.360117 4 C 0.006348 -0.035408 5 C -0.049841 0.001174 6 C 0.361993 0.003188 7 H 0.000009 -0.037870 8 H -0.000167 0.002228 9 H -0.005756 -0.000180 10 H -0.000180 0.006399 11 H -0.000145 -0.009097 12 H -0.007566 -0.000052 13 H 0.615747 0.000013 14 H 0.000013 0.609708 Mulliken charges: 1 1 C -0.116597 2 C -0.118517 3 C -0.299822 4 C -0.299825 5 C -0.118586 6 C -0.116582 7 H 0.139863 8 H 0.124886 9 H 0.122611 10 H 0.147606 11 H 0.139854 12 H 0.124900 13 H 0.122607 14 H 0.147602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006014 2 C 0.006369 3 C -0.012357 4 C -0.012365 5 C 0.006314 6 C 0.006025 Electronic spatial extent (au): = 510.8805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4273 Y= 0.0000 Z= -0.0004 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1731 YY= -34.7567 ZZ= -38.5360 XY= 0.0007 XZ= 0.0005 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0652 ZZ= -2.7141 XY= 0.0007 XZ= 0.0005 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6516 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.6955 XXY= 0.0032 XXZ= 0.0007 XZZ= -2.9711 YZZ= -0.0021 YYZ= -0.0063 XYZ= 0.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9426 YYYY= -298.6238 ZZZZ= -58.1592 XXXY= 0.0054 XXXZ= 0.0009 YYYX= -0.0002 YYYZ= 3.7637 ZZZX= 0.0012 ZZZY= -1.5747 XXYY= -104.0297 XXZZ= -65.0874 YYZZ= -66.6060 XXYZ= 2.9613 YYXZ= 0.0013 ZZXY= 0.0011 N-N= 2.183774017447D+02 E-N=-9.765394905913D+02 KE= 2.310713071081D+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 -0.001151986 0.000057582 -0.001563540 2 6 0.001610163 -0.004666009 -0.003854756 3 6 -0.008516933 -0.000028750 0.004603960 4 6 -0.008371197 0.000066501 -0.004662816 5 6 0.001484361 0.004569795 0.003895234 6 6 -0.001092193 -0.000045109 0.001529244 7 1 0.004477041 0.002312470 0.004602539 8 1 0.004389620 -0.001318095 0.000290758 9 1 -0.001275006 -0.003304737 0.000467339 10 1 0.000438476 -0.000085383 0.005061342 11 1 0.004445691 -0.002296285 -0.004561361 12 1 0.004406181 0.001364201 -0.000333606 13 1 -0.001289552 0.003301133 -0.000439465 14 1 0.000445334 0.000072687 -0.005034871 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516933 RMS 0.003388125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006660224 RMS 0.002406031 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 0.01268 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05796 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21197 0.21999 0.27765 0.31030 0.31659 Eigenvalues --- 0.32382 0.32386 0.32880 0.32891 0.35140 Eigenvalues --- 0.35143 0.35171 0.35180 0.35490 0.53753 Eigenvalues --- 0.55618 RFO step: Lambda=-2.16983019D-03 EMin= 5.34111633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476120 RMS(Int)= 0.00052224 Iteration 2 RMS(Cart)= 0.00054245 RMS(Int)= 0.00025590 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53663 -0.00181 0.00000 -0.00279 -0.00273 2.53390 R2 2.76785 0.00397 0.00000 0.01209 0.01217 2.78003 R3 2.05443 0.00027 0.00000 0.00076 0.00076 2.05519 R4 2.83765 0.00603 0.00000 0.01790 0.01789 2.85554 R5 2.05397 0.00115 0.00000 0.00324 0.00324 2.05721 R6 2.91138 0.00331 0.00000 0.01023 0.01005 2.92143 R7 2.09263 -0.00666 0.00000 -0.02012 -0.02012 2.07250 R8 2.10144 -0.00498 0.00000 -0.01527 -0.01527 2.08617 R9 2.83804 0.00594 0.00000 0.01762 0.01761 2.85565 R10 2.10151 -0.00500 0.00000 -0.01535 -0.01535 2.08616 R11 2.09243 -0.00661 0.00000 -0.01996 -0.01996 2.07247 R12 2.53658 -0.00179 0.00000 -0.00276 -0.00269 2.53389 R13 2.05384 0.00119 0.00000 0.00336 0.00336 2.05720 R14 2.05449 0.00025 0.00000 0.00072 0.00072 2.05520 A1 2.10492 0.00168 0.00000 0.00539 0.00527 2.11019 A2 2.13626 -0.00443 0.00000 -0.02478 -0.02491 2.11135 A3 2.04200 0.00275 0.00000 0.01946 0.01931 2.06131 A4 2.12775 -0.00198 0.00000 -0.01440 -0.01468 2.11306 A5 2.13608 -0.00350 0.00000 -0.02104 -0.02119 2.11490 A6 2.01889 0.00546 0.00000 0.03434 0.03411 2.05300 A7 1.97862 0.00000 0.00000 -0.00633 -0.00685 1.97176 A8 1.92575 -0.00070 0.00000 -0.00306 -0.00305 1.92270 A9 1.88471 0.00055 0.00000 0.00731 0.00766 1.89236 A10 1.90951 0.00067 0.00000 0.00593 0.00623 1.91574 A11 1.91225 0.00015 0.00000 0.00596 0.00595 1.91820 A12 1.84831 -0.00073 0.00000 -0.01004 -0.01011 1.83820 A13 1.97852 0.00002 0.00000 -0.00623 -0.00675 1.97177 A14 1.91222 0.00013 0.00000 0.00585 0.00584 1.91806 A15 1.90970 0.00067 0.00000 0.00588 0.00618 1.91588 A16 1.88445 0.00056 0.00000 0.00744 0.00778 1.89222 A17 1.92592 -0.00071 0.00000 -0.00316 -0.00315 1.92277 A18 1.84834 -0.00073 0.00000 -0.01001 -0.01008 1.83827 A19 2.12757 -0.00196 0.00000 -0.01433 -0.01462 2.11295 A20 2.01889 0.00546 0.00000 0.03438 0.03414 2.05303 A21 2.13629 -0.00352 0.00000 -0.02114 -0.02129 2.11500 A22 2.10502 0.00167 0.00000 0.00534 0.00522 2.11024 A23 2.04189 0.00276 0.00000 0.01952 0.01937 2.06127 A24 2.13628 -0.00443 0.00000 -0.02479 -0.02492 2.11136 D1 -0.02692 0.00013 0.00000 0.00075 0.00087 -0.02605 D2 -3.13441 0.00078 0.00000 0.04076 0.04001 -3.09439 D3 3.11743 -0.00059 0.00000 -0.03075 -0.03015 3.08729 D4 0.00995 0.00006 0.00000 0.00925 0.00899 0.01895 D5 -0.18613 -0.00064 0.00000 -0.02395 -0.02422 -0.21035 D6 2.95271 0.00003 0.00000 0.00564 0.00567 2.95837 D7 2.95284 0.00003 0.00000 0.00583 0.00586 2.95871 D8 -0.19150 0.00070 0.00000 0.03543 0.03575 -0.15576 D9 0.40859 0.00058 0.00000 0.03981 0.03975 0.44834 D10 2.55716 0.00093 0.00000 0.04067 0.04065 2.59781 D11 -1.71348 -0.00001 0.00000 0.03117 0.03125 -1.68223 D12 -2.76496 -0.00018 0.00000 0.00137 0.00097 -2.76399 D13 -0.61639 0.00017 0.00000 0.00223 0.00187 -0.61452 D14 1.39616 -0.00077 0.00000 -0.00726 -0.00753 1.38863 D15 -0.57019 -0.00121 0.00000 -0.05991 -0.06019 -0.63038 D16 1.53596 -0.00038 0.00000 -0.05040 -0.05062 1.48535 D17 -2.72797 -0.00080 0.00000 -0.05581 -0.05593 -2.78390 D18 -2.72768 -0.00081 0.00000 -0.05590 -0.05602 -2.78370 D19 -0.62152 0.00002 0.00000 -0.04639 -0.04645 -0.66798 D20 1.39773 -0.00040 0.00000 -0.05180 -0.05177 1.34596 D21 1.53638 -0.00039 0.00000 -0.05054 -0.05076 1.48562 D22 -2.64065 0.00044 0.00000 -0.04103 -0.04119 -2.68184 D23 -0.62140 0.00002 0.00000 -0.04644 -0.04650 -0.66790 D24 0.40929 0.00058 0.00000 0.03962 0.03956 0.44885 D25 -2.76341 -0.00019 0.00000 0.00054 0.00013 -2.76328 D26 -1.71250 -0.00001 0.00000 0.03098 0.03106 -1.68144 D27 1.39799 -0.00078 0.00000 -0.00810 -0.00838 1.38961 D28 2.55816 0.00093 0.00000 0.04041 0.04039 2.59855 D29 -0.61454 0.00016 0.00000 0.00132 0.00096 -0.61358 D30 -0.02768 0.00014 0.00000 0.00098 0.00110 -0.02658 D31 3.11682 -0.00057 0.00000 -0.03033 -0.02972 3.08710 D32 -3.13607 0.00080 0.00000 0.04170 0.04095 -3.09512 D33 0.00843 0.00009 0.00000 0.01040 0.01013 0.01856 Item Value Threshold Converged? Maximum Force 0.006660 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.089604 0.001800 NO RMS Displacement 0.024895 0.001200 NO Predicted change in Energy=-1.135549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260578 -0.729601 -0.098697 2 6 0 0.116065 -1.427676 -0.071212 3 6 0 -1.206301 -0.747037 0.196117 4 6 0 -1.205452 0.748309 -0.196201 5 6 0 0.117629 1.427563 0.071450 6 6 0 1.261372 0.728234 0.098604 7 1 0 -2.013537 -1.268599 -0.332222 8 1 0 0.114467 -2.511516 -0.173197 9 1 0 2.216726 -1.227818 -0.241346 10 1 0 -1.441657 0.855328 -1.269262 11 1 0 -2.012329 1.270813 0.331718 12 1 0 0.117088 2.511333 0.174106 13 1 0 2.218090 1.225358 0.241296 14 1 0 -1.443144 -0.853978 1.269050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340885 0.000000 3 C 2.484494 1.511088 0.000000 4 C 2.876634 2.548910 1.545955 0.000000 5 C 2.447169 2.858801 2.548964 1.511147 0.000000 6 C 1.471126 2.447144 2.876690 2.484458 1.340875 7 H 3.326391 2.151426 1.096722 2.177022 3.460362 8 H 2.119986 1.088629 2.234772 3.516984 3.946670 9 H 1.087561 2.116995 3.484199 3.952015 3.399279 10 H 3.344293 3.012296 2.184103 1.103950 2.134556 11 H 3.859901 3.460384 2.177105 1.096704 2.151518 12 H 3.447556 3.946641 3.516933 2.234836 1.088622 13 H 2.203246 3.399229 3.952067 3.484195 2.116995 14 H 3.032542 2.134611 1.103954 2.184212 3.012588 6 7 8 9 10 6 C 0.000000 7 H 3.859790 0.000000 8 H 3.447499 2.469520 0.000000 9 H 2.203272 4.231436 2.464147 0.000000 10 H 3.032090 2.390849 3.867625 4.333575 0.000000 11 H 3.326538 2.624772 4.368548 4.945348 1.749695 12 H 2.120030 4.368503 5.034843 4.308403 2.693575 13 H 1.087567 4.945241 4.308278 2.500204 3.976487 14 H 3.344809 1.749666 2.693261 3.976896 3.060189 11 12 13 14 11 H 0.000000 12 H 2.469443 0.000000 13 H 4.231629 2.464235 0.000000 14 H 2.391088 3.867628 4.334114 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 1.264510 0.730728 0.092424 2 6 0 0.119828 1.428259 0.058895 3 6 0 -1.202367 0.745015 -0.202567 4 6 0 -1.201160 -0.746888 0.202649 5 6 0 0.122091 -1.428104 -0.059107 6 6 0 1.265664 -0.728757 -0.092281 7 1 0 -2.009739 1.270922 0.321237 8 1 0 0.117963 2.512939 0.151517 9 1 0 2.220535 1.230391 0.230780 10 1 0 -1.437357 -0.844695 1.276590 11 1 0 -2.007901 -1.274127 -0.320751 12 1 0 0.121816 -2.512721 -0.152401 13 1 0 2.222505 -1.226861 -0.230662 14 1 0 -1.439218 0.842630 -1.276386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298374 5.0255037 2.6431897 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 218.1151056331 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000004 -0.000122 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418609881 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 0.001285489 0.002742104 0.001182118 2 6 -0.001728325 -0.000982990 -0.000024060 3 6 -0.000743743 0.000858063 0.000506267 4 6 -0.000705563 -0.000847669 -0.000512221 5 6 -0.001762780 0.000961397 0.000031273 6 6 0.001304548 -0.002735783 -0.001180331 7 1 -0.000360633 0.000380118 -0.000020987 8 1 0.000932380 0.000385662 -0.000541960 9 1 -0.000186199 -0.000492867 -0.000194725 10 1 0.000785171 -0.000556966 0.000216715 11 1 -0.000365821 -0.000380652 0.000027337 12 1 0.000938844 -0.000383345 0.000525860 13 1 -0.000188690 0.000493107 0.000199583 14 1 0.000795320 0.000559820 -0.000214869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742104 RMS 0.000950321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053949 RMS 0.000495488 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=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5651D-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 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05906 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13976 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21214 0.21999 0.28130 0.30899 0.31021 Eigenvalues --- 0.32242 0.32384 0.32885 0.33074 0.35138 Eigenvalues --- 0.35142 0.35175 0.35194 0.37439 0.53750 Eigenvalues --- 0.56291 RFO step: Lambda=-2.36363915D-04 EMin= 5.05685232D-03 Quartic linear search produced a step of 0.10507. Iteration 1 RMS(Cart)= 0.02033646 RMS(Int)= 0.00023669 Iteration 2 RMS(Cart)= 0.00026413 RMS(Int)= 0.00007399 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53390 0.00107 -0.00029 0.00239 0.00214 2.53604 R2 2.78003 -0.00205 0.00128 -0.00560 -0.00425 2.77577 R3 2.05519 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.85554 0.00046 0.00188 0.00092 0.00278 2.85832 R5 2.05721 -0.00033 0.00034 -0.00109 -0.00075 2.05646 R6 2.92143 -0.00141 0.00106 -0.00656 -0.00559 2.91584 R7 2.07250 0.00009 -0.00211 0.00060 -0.00152 2.07098 R8 2.08617 -0.00043 -0.00160 -0.00126 -0.00287 2.08330 R9 2.85565 0.00044 0.00185 0.00085 0.00268 2.85833 R10 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R11 2.07247 0.00010 -0.00210 0.00061 -0.00148 2.07099 R12 2.53389 0.00108 -0.00028 0.00240 0.00215 2.53604 R13 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05646 R14 2.05520 0.00009 0.00008 0.00026 0.00033 2.05554 A1 2.11019 -0.00006 0.00055 -0.00127 -0.00078 2.10941 A2 2.11135 -0.00052 -0.00262 -0.00273 -0.00534 2.10601 A3 2.06131 0.00058 0.00203 0.00422 0.00625 2.06756 A4 2.11306 0.00009 -0.00154 -0.00222 -0.00391 2.10915 A5 2.11490 -0.00107 -0.00223 -0.00556 -0.00774 2.10716 A6 2.05300 0.00099 0.00358 0.00776 0.01137 2.06438 A7 1.97176 -0.00007 -0.00072 -0.00596 -0.00698 1.96479 A8 1.92270 0.00034 -0.00032 0.00655 0.00631 1.92900 A9 1.89236 0.00000 0.00080 -0.00165 -0.00077 1.89159 A10 1.91574 -0.00041 0.00066 -0.00191 -0.00113 1.91461 A11 1.91820 -0.00011 0.00063 -0.00211 -0.00146 1.91674 A12 1.83820 0.00028 -0.00106 0.00591 0.00481 1.84301 A13 1.97177 -0.00007 -0.00071 -0.00595 -0.00695 1.96482 A14 1.91806 -0.00011 0.00061 -0.00208 -0.00144 1.91662 A15 1.91588 -0.00041 0.00065 -0.00198 -0.00120 1.91468 A16 1.89222 0.00000 0.00082 -0.00157 -0.00067 1.89155 A17 1.92277 0.00034 -0.00033 0.00652 0.00626 1.92904 A18 1.83827 0.00028 -0.00106 0.00588 0.00477 1.84304 A19 2.11295 0.00010 -0.00154 -0.00216 -0.00385 2.10910 A20 2.05303 0.00099 0.00359 0.00776 0.01137 2.06440 A21 2.11500 -0.00108 -0.00224 -0.00563 -0.00782 2.10718 A22 2.11024 -0.00006 0.00055 -0.00131 -0.00083 2.10941 A23 2.06127 0.00059 0.00204 0.00425 0.00629 2.06755 A24 2.11136 -0.00052 -0.00262 -0.00272 -0.00533 2.10602 D1 -0.02605 -0.00010 0.00009 -0.00972 -0.00960 -0.03565 D2 -3.09439 -0.00021 0.00420 -0.00968 -0.00558 -3.09997 D3 3.08729 0.00011 -0.00317 -0.00023 -0.00333 3.08396 D4 0.01895 0.00000 0.00095 -0.00019 0.00069 0.01964 D5 -0.21035 0.00020 -0.00254 0.00017 -0.00237 -0.21272 D6 2.95837 0.00002 0.00060 -0.00881 -0.00821 2.95016 D7 2.95871 0.00002 0.00062 -0.00895 -0.00833 2.95038 D8 -0.15576 -0.00017 0.00376 -0.01792 -0.01417 -0.16992 D9 0.44834 0.00024 0.00418 0.02740 0.03156 0.47990 D10 2.59781 -0.00010 0.00427 0.02554 0.02978 2.62759 D11 -1.68223 0.00042 0.00328 0.03518 0.03850 -1.64373 D12 -2.76399 0.00026 0.00010 0.02684 0.02687 -2.73712 D13 -0.61452 -0.00008 0.00020 0.02498 0.02509 -0.58943 D14 1.38863 0.00044 -0.00079 0.03462 0.03381 1.42244 D15 -0.63038 -0.00007 -0.00632 -0.03363 -0.03996 -0.67034 D16 1.48535 -0.00019 -0.00532 -0.04117 -0.04652 1.43883 D17 -2.78390 -0.00014 -0.00588 -0.03640 -0.04227 -2.82617 D18 -2.78370 -0.00014 -0.00589 -0.03648 -0.04235 -2.82606 D19 -0.66798 -0.00027 -0.00488 -0.04402 -0.04891 -0.71689 D20 1.34596 -0.00022 -0.00544 -0.03925 -0.04466 1.30130 D21 1.48562 -0.00019 -0.00533 -0.04132 -0.04668 1.43894 D22 -2.68184 -0.00031 -0.00433 -0.04886 -0.05324 -2.73508 D23 -0.66790 -0.00027 -0.00489 -0.04409 -0.04899 -0.71689 D24 0.44885 0.00023 0.00416 0.02717 0.03130 0.48015 D25 -2.76328 0.00026 0.00001 0.02647 0.02641 -2.73687 D26 -1.68144 0.00041 0.00326 0.03484 0.03813 -1.64331 D27 1.38961 0.00044 -0.00088 0.03414 0.03324 1.42285 D28 2.59855 -0.00010 0.00424 0.02521 0.02942 2.62797 D29 -0.61358 -0.00008 0.00010 0.02451 0.02453 -0.58905 D30 -0.02658 -0.00010 0.00012 -0.00946 -0.00932 -0.03590 D31 3.08710 0.00011 -0.00312 -0.00012 -0.00317 3.08392 D32 -3.09512 -0.00021 0.00430 -0.00929 -0.00509 -3.10022 D33 0.01856 0.00001 0.00106 0.00006 0.00105 0.01961 Item Value Threshold Converged? Maximum Force 0.002054 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.066935 0.001800 NO RMS Displacement 0.020381 0.001200 NO Predicted change in Energy=-1.312818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257536 -0.727711 -0.104049 2 6 0 0.111658 -1.425864 -0.080498 3 6 0 -1.206947 -0.742694 0.206537 4 6 0 -1.206088 0.743962 -0.206618 5 6 0 0.113201 1.425725 0.080647 6 6 0 1.258326 0.726339 0.104115 7 1 0 -2.028130 -1.265519 -0.296801 8 1 0 0.117230 -2.507878 -0.196524 9 1 0 2.210086 -1.229908 -0.257779 10 1 0 -1.415242 0.832122 -1.285429 11 1 0 -2.026841 1.267727 0.296447 12 1 0 0.119904 2.507711 0.196898 13 1 0 2.211415 1.227472 0.257975 14 1 0 -1.416512 -0.830771 1.285282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342016 0.000000 3 C 2.484022 1.512557 0.000000 4 C 2.871548 2.541753 1.542998 0.000000 5 C 2.445589 2.856139 2.541787 1.512563 0.000000 6 C 1.468876 2.445590 2.871605 2.483989 1.342014 7 H 3.334964 2.156662 1.095918 2.172993 3.459849 8 H 2.116092 1.088231 2.243163 3.510803 3.943358 9 H 1.087743 2.115000 3.482683 3.945760 3.400565 10 H 3.312473 2.980232 2.179311 1.102430 2.134166 11 H 3.863846 3.459870 2.173040 1.095919 2.156691 12 H 3.442780 3.943352 3.510805 2.243187 1.088233 13 H 2.205377 3.400549 3.945807 3.482665 2.115006 14 H 3.015194 2.134196 1.102436 2.179410 2.980427 6 7 8 9 10 6 C 0.000000 7 H 3.863809 0.000000 8 H 3.442767 2.481145 0.000000 9 H 2.205384 4.238545 2.452959 0.000000 10 H 3.014960 2.398565 3.832726 4.295466 0.000000 11 H 3.335028 2.601783 4.369812 4.949434 1.751039 12 H 2.116104 4.369788 5.030996 4.306435 2.713220 13 H 1.087744 4.949396 4.306393 2.510920 3.961191 14 H 3.312779 1.751019 2.713079 3.961383 3.061662 11 12 13 14 11 H 0.000000 12 H 2.481125 0.000000 13 H 4.238622 2.452990 0.000000 14 H 2.398748 3.832834 4.295763 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 1.263417 0.729088 0.094831 2 6 0 0.117475 1.426775 0.062324 3 6 0 -1.201053 0.739873 -0.216029 4 6 0 -1.200074 -0.741390 0.216061 5 6 0 0.119293 -1.426638 -0.062424 6 6 0 1.264353 -0.727500 -0.094763 7 1 0 -2.022308 1.269000 0.280560 8 1 0 0.122939 2.510182 0.164534 9 1 0 2.215913 1.233295 0.242182 10 1 0 -1.409268 -0.815797 1.295900 11 1 0 -2.020755 -1.271608 -0.280316 12 1 0 0.126102 -2.510018 -0.164859 13 1 0 2.217496 -1.230465 -0.242175 14 1 0 -1.410578 0.814160 -1.295819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415885 5.0269818 2.6531254 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 218.2662706040 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001351 0.000007 0.000075 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418799296 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 0.000601147 0.001278692 0.000250456 2 6 -0.000967969 -0.000335237 0.000300616 3 6 0.000486808 0.000203497 -0.000560781 4 6 0.000487333 -0.000203442 0.000563137 5 6 -0.000970326 0.000333796 -0.000302559 6 6 0.000603106 -0.001279118 -0.000243589 7 1 -0.000447350 -0.000179164 -0.000157096 8 1 -0.000000067 0.000162823 -0.000299666 9 1 -0.000011300 0.000047415 -0.000119836 10 1 0.000335742 -0.000334521 -0.000641531 11 1 -0.000445701 0.000176669 0.000156863 12 1 0.000000094 -0.000165015 0.000295962 13 1 -0.000011536 -0.000046877 0.000118642 14 1 0.000340019 0.000340480 0.000639381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279118 RMS 0.000479177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030172 RMS 0.000246416 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= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3814D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01275 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15941 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21132 0.21999 0.28046 0.31009 0.31669 Eigenvalues --- 0.32384 0.32867 0.32887 0.34535 0.35141 Eigenvalues --- 0.35148 0.35175 0.35213 0.37843 0.53714 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53682880D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85814 -0.85814 Iteration 1 RMS(Cart)= 0.03189731 RMS(Int)= 0.00055942 Iteration 2 RMS(Cart)= 0.00063193 RMS(Int)= 0.00017947 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00184 0.00105 0.00297 2.53901 R2 2.77577 -0.00103 -0.00365 -0.00066 -0.00415 2.77162 R3 2.05554 -0.00001 0.00030 -0.00018 0.00012 2.05565 R4 2.85832 -0.00039 0.00238 -0.00238 -0.00007 2.85825 R5 2.05646 -0.00013 -0.00064 0.00005 -0.00060 2.05586 R6 2.91584 -0.00049 -0.00479 -0.00040 -0.00537 2.91047 R7 2.07098 0.00049 -0.00130 0.00150 0.00020 2.07118 R8 2.08330 0.00053 -0.00246 0.00293 0.00047 2.08378 R9 2.85833 -0.00039 0.00230 -0.00237 -0.00014 2.85819 R10 2.08329 0.00054 -0.00247 0.00295 0.00048 2.08377 R11 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 R12 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R13 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10941 -0.00005 -0.00067 -0.00101 -0.00187 2.10754 A2 2.10601 0.00005 -0.00458 0.00159 -0.00290 2.10310 A3 2.06756 0.00000 0.00536 -0.00070 0.00475 2.07231 A4 2.10915 -0.00003 -0.00336 -0.00351 -0.00727 2.10188 A5 2.10716 -0.00003 -0.00664 0.00358 -0.00286 2.10430 A6 2.06438 0.00007 0.00976 0.00013 0.01008 2.07446 A7 1.96479 0.00004 -0.00599 -0.00398 -0.01071 1.95407 A8 1.92900 0.00000 0.00541 0.00086 0.00650 1.93550 A9 1.89159 0.00003 -0.00066 -0.00022 -0.00074 1.89085 A10 1.91461 -0.00007 -0.00097 0.00309 0.00242 1.91703 A11 1.91674 -0.00017 -0.00125 -0.00170 -0.00286 1.91388 A12 1.84301 0.00017 0.00413 0.00228 0.00630 1.84931 A13 1.96482 0.00004 -0.00596 -0.00401 -0.01072 1.95410 A14 1.91662 -0.00017 -0.00124 -0.00162 -0.00277 1.91385 A15 1.91468 -0.00007 -0.00103 0.00307 0.00234 1.91702 A16 1.89155 0.00003 -0.00058 -0.00022 -0.00066 1.89089 A17 1.92904 0.00000 0.00537 0.00085 0.00646 1.93549 A18 1.84304 0.00017 0.00410 0.00226 0.00625 1.84930 A19 2.10910 -0.00003 -0.00330 -0.00349 -0.00720 2.10190 A20 2.06440 0.00007 0.00976 0.00011 0.01006 2.07446 A21 2.10718 -0.00003 -0.00671 0.00360 -0.00291 2.10427 A22 2.10941 -0.00005 -0.00071 -0.00100 -0.00190 2.10752 A23 2.06755 0.00000 0.00539 -0.00071 0.00478 2.07233 A24 2.10602 0.00005 -0.00458 0.00158 -0.00291 2.10311 D1 -0.03565 0.00006 -0.00824 0.00716 -0.00106 -0.03672 D2 -3.09997 -0.00002 -0.00479 0.00401 -0.00085 -3.10082 D3 3.08396 0.00007 -0.00286 0.00045 -0.00237 3.08159 D4 0.01964 -0.00001 0.00059 -0.00270 -0.00215 0.01749 D5 -0.21272 -0.00007 -0.00204 -0.02004 -0.02199 -0.23472 D6 2.95016 -0.00008 -0.00705 -0.01337 -0.02039 2.92977 D7 2.95038 -0.00008 -0.00715 -0.01350 -0.02062 2.92976 D8 -0.16992 -0.00009 -0.01216 -0.00683 -0.01901 -0.18894 D9 0.47990 0.00007 0.02708 0.01548 0.04246 0.52236 D10 2.62759 0.00000 0.02555 0.01727 0.04268 2.67027 D11 -1.64373 0.00023 0.03303 0.02034 0.05339 -1.59034 D12 -2.73712 0.00014 0.02306 0.01871 0.04170 -2.69541 D13 -0.58943 0.00008 0.02153 0.02050 0.04193 -0.54750 D14 1.42244 0.00031 0.02901 0.02358 0.05264 1.47508 D15 -0.67034 -0.00012 -0.03429 -0.02668 -0.06093 -0.73127 D16 1.43883 -0.00017 -0.03992 -0.03077 -0.07072 1.36810 D17 -2.82617 -0.00010 -0.03627 -0.02721 -0.06342 -2.88959 D18 -2.82606 -0.00010 -0.03635 -0.02726 -0.06354 -2.88960 D19 -0.71689 -0.00014 -0.04198 -0.03134 -0.07334 -0.79023 D20 1.30130 -0.00007 -0.03832 -0.02779 -0.06603 1.23526 D21 1.43894 -0.00017 -0.04006 -0.03080 -0.07089 1.36805 D22 -2.73508 -0.00021 -0.04569 -0.03489 -0.08069 -2.81576 D23 -0.71689 -0.00014 -0.04204 -0.03133 -0.07339 -0.79027 D24 0.48015 0.00006 0.02686 0.01538 0.04214 0.52228 D25 -2.73687 0.00014 0.02266 0.01872 0.04131 -2.69556 D26 -1.64331 0.00023 0.03272 0.02016 0.05290 -1.59042 D27 1.42285 0.00030 0.02852 0.02350 0.05208 1.47493 D28 2.62797 0.00000 0.02524 0.01712 0.04222 2.67019 D29 -0.58905 0.00008 0.02105 0.02046 0.04140 -0.54765 D30 -0.03590 0.00006 -0.00800 0.00726 -0.00072 -0.03663 D31 3.08392 0.00007 -0.00272 0.00042 -0.00226 3.08166 D32 -3.10022 -0.00002 -0.00437 0.00400 -0.00044 -3.10066 D33 0.01961 -0.00002 0.00091 -0.00284 -0.00198 0.01763 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105560 0.001800 NO RMS Displacement 0.032020 0.001200 NO Predicted change in Energy=-9.209445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251793 -0.724628 -0.116975 2 6 0 0.104699 -1.423802 -0.093333 3 6 0 -1.204992 -0.736467 0.222901 4 6 0 -1.204148 0.737728 -0.223003 5 6 0 0.106222 1.423636 0.093365 6 6 0 1.252564 0.723228 0.117234 7 1 0 -2.045768 -1.264872 -0.240941 8 1 0 0.111694 -2.503091 -0.229877 9 1 0 2.201126 -1.227037 -0.289222 10 1 0 -1.372504 0.796177 -1.311192 11 1 0 -2.044402 1.267056 0.240753 12 1 0 0.114399 2.502940 0.229766 13 1 0 2.202405 1.224611 0.289650 14 1 0 -1.373493 -0.794765 1.311076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343587 0.000000 3 C 2.480211 1.512522 0.000000 4 C 2.860310 2.530239 1.540157 0.000000 5 C 2.443689 2.853552 2.530239 1.512490 0.000000 6 C 1.466677 2.443700 2.860325 2.480202 1.343592 7 H 3.343821 2.161379 1.096023 2.172338 3.459899 8 H 2.115538 1.087914 2.249361 3.497770 3.940012 9 H 1.087804 2.114733 3.479162 3.931994 3.400157 10 H 3.259744 2.931487 2.174971 1.102685 2.133803 11 H 3.867774 3.459908 2.172333 1.096031 2.161348 12 H 3.439635 3.940024 3.497799 2.249341 1.087919 13 H 2.206477 3.400167 3.932002 3.479148 2.114740 14 H 2.989376 2.133801 1.102686 2.174997 2.931497 6 7 8 9 10 6 C 0.000000 7 H 3.867794 0.000000 8 H 3.439652 2.487560 0.000000 9 H 2.206471 4.247338 2.448992 0.000000 10 H 2.989432 2.417983 3.775878 4.231861 0.000000 11 H 3.343799 2.577341 4.368552 4.952361 1.755479 12 H 2.115527 4.368557 5.027089 4.305405 2.738333 13 H 1.087801 4.952377 4.305432 2.519062 3.940333 14 H 3.259714 1.755481 2.738374 3.940268 3.067146 11 12 13 14 11 H 0.000000 12 H 2.487559 0.000000 13 H 4.247301 2.448975 0.000000 14 H 2.418019 3.775964 4.231812 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 1.260512 0.726190 0.102944 2 6 0 0.113735 1.425284 0.065566 3 6 0 -1.196241 0.732496 -0.237304 4 6 0 -1.196094 -0.732718 0.237283 5 6 0 0.113991 -1.425256 -0.065530 6 6 0 1.260650 -0.725962 -0.102966 7 1 0 -2.036815 1.270228 0.216067 8 1 0 0.121205 2.507028 0.181023 9 1 0 2.210059 1.231439 0.265433 10 1 0 -1.364558 -0.769844 1.326391 11 1 0 -2.036551 -1.270618 -0.216125 12 1 0 0.121693 -2.507020 -0.180841 13 1 0 2.210279 -1.231039 -0.265485 14 1 0 -1.364634 0.769622 -1.326424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529760 5.0396986 2.6714017 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 218.5268530197 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002188 0.000009 0.000272 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=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898446 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000194913 -0.000502434 0.000102640 2 6 0.000384221 0.000274958 0.000301110 3 6 0.000420004 -0.000136887 -0.000855125 4 6 0.000397836 0.000130722 0.000856101 5 6 0.000404653 -0.000266372 -0.000301566 6 6 -0.000205196 0.000500051 -0.000100259 7 1 -0.000155324 -0.000228441 -0.000064785 8 1 -0.000464721 0.000025230 -0.000106328 9 1 0.000146290 0.000379939 -0.000098278 10 1 -0.000129359 -0.000192844 -0.000522522 11 1 -0.000152163 0.000226935 0.000062305 12 1 -0.000467702 -0.000028070 0.000110197 13 1 0.000147644 -0.000379099 0.000095592 14 1 -0.000131270 0.000196313 0.000520919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856101 RMS 0.000334526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524509 RMS 0.000191248 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= -9.92D-05 DEPred=-9.21D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0504D-01 8.0080D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09111 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17845 0.20517 Eigenvalues --- 0.21001 0.21999 0.27898 0.30986 0.31604 Eigenvalues --- 0.32384 0.32885 0.32922 0.35090 0.35141 Eigenvalues --- 0.35174 0.35184 0.35467 0.37397 0.53655 Eigenvalues --- 0.55671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67763441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19912 -0.49520 0.29608 Iteration 1 RMS(Cart)= 0.00257026 RMS(Int)= 0.00004257 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R2 2.77162 0.00007 0.00043 -0.00011 0.00027 2.77189 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.85825 -0.00026 -0.00084 0.00042 -0.00039 2.85786 R5 2.05586 -0.00001 0.00010 -0.00014 -0.00003 2.05583 R6 2.91047 -0.00015 0.00059 -0.00130 -0.00067 2.90980 R7 2.07118 0.00026 0.00049 0.00000 0.00048 2.07167 R8 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R9 2.85819 -0.00025 -0.00082 0.00045 -0.00035 2.85784 R10 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R11 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R12 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R13 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10754 -0.00005 -0.00014 -0.00017 -0.00029 2.10725 A2 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A3 2.07231 -0.00038 -0.00090 -0.00132 -0.00224 2.07007 A4 2.10188 0.00002 -0.00029 0.00034 0.00014 2.10202 A5 2.10430 0.00045 0.00172 0.00101 0.00268 2.10698 A6 2.07446 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A7 1.95407 0.00005 -0.00007 -0.00012 -0.00001 1.95406 A8 1.93550 -0.00006 -0.00057 0.00046 -0.00017 1.93533 A9 1.89085 0.00009 0.00008 0.00110 0.00116 1.89201 A10 1.91703 0.00008 0.00082 0.00045 0.00119 1.91822 A11 1.91388 -0.00019 -0.00014 -0.00205 -0.00221 1.91167 A12 1.84931 0.00002 -0.00017 0.00014 0.00000 1.84931 A13 1.95410 0.00005 -0.00008 -0.00014 -0.00004 1.95407 A14 1.91385 -0.00018 -0.00012 -0.00203 -0.00218 1.91167 A15 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A16 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A17 1.93549 -0.00006 -0.00057 0.00046 -0.00016 1.93533 A18 1.84930 0.00002 -0.00017 0.00015 0.00000 1.84930 A19 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A20 2.07446 -0.00046 -0.00136 -0.00104 -0.00245 2.07201 A21 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A22 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A23 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A24 2.10311 0.00043 0.00100 0.00159 0.00258 2.10569 D1 -0.03672 0.00004 0.00263 -0.00147 0.00115 -0.03556 D2 -3.10082 -0.00001 0.00148 -0.00609 -0.00461 -3.10542 D3 3.08159 0.00007 0.00051 0.00403 0.00454 3.08613 D4 0.01749 0.00002 -0.00063 -0.00060 -0.00122 0.01627 D5 -0.23472 -0.00002 -0.00368 0.00209 -0.00162 -0.23633 D6 2.92977 -0.00006 -0.00163 -0.00336 -0.00500 2.92478 D7 2.92976 -0.00006 -0.00164 -0.00335 -0.00500 2.92476 D8 -0.18894 -0.00010 0.00041 -0.00880 -0.00838 -0.19732 D9 0.52236 -0.00006 -0.00089 0.00069 -0.00019 0.52217 D10 2.67027 0.00004 -0.00032 0.00151 0.00123 2.67150 D11 -1.59034 0.00008 -0.00077 0.00258 0.00181 -1.58853 D12 -2.69541 0.00003 0.00035 0.00532 0.00568 -2.68973 D13 -0.54750 0.00012 0.00092 0.00615 0.00709 -0.54040 D14 1.47508 0.00017 0.00047 0.00722 0.00767 1.48275 D15 -0.73127 0.00003 -0.00030 0.00001 -0.00031 -0.73158 D16 1.36810 0.00005 -0.00031 -0.00008 -0.00039 1.36771 D17 -2.88959 0.00002 -0.00011 -0.00082 -0.00095 -2.89054 D18 -2.88960 0.00002 -0.00011 -0.00082 -0.00095 -2.89055 D19 -0.79023 0.00004 -0.00012 -0.00091 -0.00103 -0.79125 D20 1.23526 0.00000 0.00007 -0.00165 -0.00159 1.23367 D21 1.36805 0.00005 -0.00030 -0.00007 -0.00036 1.36769 D22 -2.81576 0.00007 -0.00030 -0.00016 -0.00043 -2.81620 D23 -0.79027 0.00004 -0.00011 -0.00089 -0.00100 -0.79127 D24 0.52228 -0.00006 -0.00088 0.00072 -0.00014 0.52214 D25 -2.69556 0.00003 0.00041 0.00534 0.00576 -2.68980 D26 -1.59042 0.00008 -0.00076 0.00261 0.00185 -1.58857 D27 1.47493 0.00017 0.00053 0.00724 0.00775 1.48268 D28 2.67019 0.00004 -0.00030 0.00155 0.00127 2.67146 D29 -0.54765 0.00012 0.00098 0.00617 0.00717 -0.54048 D30 -0.03663 0.00003 0.00262 -0.00151 0.00109 -0.03553 D31 3.08166 0.00006 0.00049 0.00399 0.00448 3.08614 D32 -3.10066 -0.00001 0.00142 -0.00612 -0.00470 -3.10536 D33 0.01763 0.00002 -0.00071 -0.00062 -0.00131 0.01632 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007310 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-7.160714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252136 -0.724719 -0.116891 2 6 0 0.105054 -1.423665 -0.092141 3 6 0 -1.204391 -0.736078 0.223569 4 6 0 -1.203558 0.737337 -0.223683 5 6 0 0.106581 1.423498 0.092196 6 6 0 1.252905 0.723314 0.117130 7 1 0 -2.045469 -1.265978 -0.238621 8 1 0 0.108452 -2.502468 -0.232469 9 1 0 2.202214 -1.224369 -0.292776 10 1 0 -1.371916 0.792340 -1.312788 11 1 0 -2.044120 1.268151 0.238407 12 1 0 0.111141 2.502306 0.232465 13 1 0 2.203495 1.221939 0.293150 14 1 0 -1.372930 -0.790896 1.312655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343478 0.000000 3 C 2.480033 1.512314 0.000000 4 C 2.859973 2.529762 1.539801 0.000000 5 C 2.443532 2.853124 2.529758 1.512303 0.000000 6 C 1.466822 2.443537 2.859975 2.480032 1.343479 7 H 3.343947 2.161267 1.096279 2.173088 3.460353 8 H 2.117017 1.087897 2.247590 3.495395 3.939368 9 H 1.087766 2.116141 3.479942 3.930948 3.398688 10 H 3.258418 2.929522 2.173596 1.103413 2.135016 11 H 3.868213 3.460359 2.173085 1.096282 2.161256 12 H 3.440583 3.939372 3.495402 2.247580 1.087899 13 H 2.205152 3.398694 3.930949 3.479937 2.116142 14 H 2.989808 2.135014 1.103412 2.173596 2.929508 6 7 8 9 10 6 C 0.000000 7 H 3.868219 0.000000 8 H 3.440590 2.483611 0.000000 9 H 2.205149 4.248233 2.453775 0.000000 10 H 2.989836 2.417475 3.770191 4.228705 0.000000 11 H 3.343939 2.578637 4.367248 4.952390 1.756263 12 H 2.117012 4.367248 5.026324 4.305412 2.740666 13 H 1.087765 4.952395 4.305425 2.515500 3.942989 14 H 3.258393 1.756266 2.740689 3.942964 3.065875 11 12 13 14 11 H 0.000000 12 H 2.483611 0.000000 13 H 4.248219 2.453766 0.000000 14 H 2.417474 3.770207 4.228678 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 1.260642 0.726134 0.102893 2 6 0 0.113953 1.425106 0.064450 3 6 0 -1.195854 0.732236 -0.237925 4 6 0 -1.195878 -0.732195 0.237919 5 6 0 0.113899 -1.425105 -0.064438 6 6 0 1.260616 -0.726180 -0.102902 7 1 0 -2.036669 1.271501 0.213795 8 1 0 0.117945 2.506434 0.183755 9 1 0 2.210987 1.228582 0.269097 10 1 0 -1.364344 -0.765897 1.327875 11 1 0 -2.036704 -1.271432 -0.213821 12 1 0 0.117865 -2.506442 -0.183683 13 1 0 2.210940 -1.228667 -0.269106 14 1 0 -1.364286 0.765942 -1.327885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546023 5.0394572 2.6722196 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 218.5392808140 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 -0.000001 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910108 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000159604 -0.000291207 -0.000132285 2 6 0.000182920 0.000108234 0.000033857 3 6 0.000110643 0.000001979 -0.000040165 4 6 0.000103244 -0.000004182 0.000040355 5 6 0.000189308 -0.000104053 -0.000034869 6 6 -0.000162838 0.000290077 0.000132663 7 1 -0.000019171 -0.000077795 -0.000017274 8 1 -0.000147847 0.000002222 0.000012605 9 1 0.000051205 0.000110819 -0.000010672 10 1 -0.000015812 0.000015377 -0.000132989 11 1 -0.000018038 0.000077219 0.000016610 12 1 -0.000148748 -0.000003067 -0.000011020 13 1 0.000051726 -0.000110755 0.000010173 14 1 -0.000016988 -0.000014869 0.000133011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291207 RMS 0.000109152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151449 RMS 0.000064086 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= -1.17D-05 DEPred=-7.16D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3468D+00 7.2614D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01330 0.01633 0.01979 Eigenvalues --- 0.02214 0.02344 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12784 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20954 0.21999 0.28080 0.30985 0.31634 Eigenvalues --- 0.32384 0.32408 0.32886 0.33337 0.35140 Eigenvalues --- 0.35143 0.35175 0.35214 0.37297 0.53654 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.21469873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13322 0.02144 -0.33338 0.17872 Iteration 1 RMS(Cart)= 0.00224420 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R2 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.85786 -0.00009 -0.00056 0.00029 -0.00026 2.85760 R5 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R6 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90971 R7 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07184 R8 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05580 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A3 2.07007 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A4 2.10202 0.00000 -0.00041 0.00001 -0.00036 2.10166 A5 2.10698 0.00015 0.00130 0.00015 0.00142 2.10840 A6 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A7 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95338 A8 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A9 1.89201 0.00001 0.00018 0.00029 0.00045 1.89246 A10 1.91822 0.00003 0.00073 -0.00018 0.00053 1.91875 A11 1.91167 0.00001 -0.00048 0.00052 0.00003 1.91170 A12 1.84931 -0.00001 0.00012 -0.00002 0.00011 1.84942 A13 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95337 A14 1.91167 0.00002 -0.00046 0.00052 0.00004 1.91171 A15 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A16 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A17 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A18 1.84930 -0.00001 0.00011 -0.00001 0.00012 1.84941 A19 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A20 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A21 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A23 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A24 2.10569 0.00013 0.00085 0.00041 0.00125 2.10694 D1 -0.03556 0.00003 0.00171 0.00006 0.00176 -0.03380 D2 -3.10542 0.00003 0.00025 0.00000 0.00025 -3.10517 D3 3.08613 0.00000 0.00083 0.00027 0.00110 3.08723 D4 0.01627 0.00000 -0.00062 0.00020 -0.00041 0.01586 D5 -0.23633 -0.00007 -0.00319 -0.00063 -0.00384 -0.24017 D6 2.92478 -0.00004 -0.00235 -0.00086 -0.00322 2.92156 D7 2.92476 -0.00004 -0.00237 -0.00084 -0.00321 2.92155 D8 -0.19732 -0.00001 -0.00153 -0.00107 -0.00259 -0.19991 D9 0.52217 0.00001 0.00090 0.00099 0.00190 0.52407 D10 2.67150 0.00002 0.00144 0.00034 0.00180 2.67330 D11 -1.58853 -0.00001 0.00162 0.00037 0.00199 -1.58655 D12 -2.68973 0.00002 0.00240 0.00106 0.00347 -2.68626 D13 -0.54040 0.00003 0.00295 0.00042 0.00338 -0.53703 D14 1.48275 0.00000 0.00312 0.00045 0.00356 1.48631 D15 -0.73158 -0.00005 -0.00232 -0.00138 -0.00371 -0.73530 D16 1.36771 -0.00003 -0.00268 -0.00091 -0.00358 1.36413 D17 -2.89054 -0.00001 -0.00238 -0.00072 -0.00311 -2.89366 D18 -2.89055 -0.00001 -0.00238 -0.00072 -0.00311 -2.89366 D19 -0.79125 0.00001 -0.00274 -0.00025 -0.00298 -0.79423 D20 1.23367 0.00003 -0.00244 -0.00006 -0.00251 1.23116 D21 1.36769 -0.00003 -0.00267 -0.00090 -0.00357 1.36413 D22 -2.81620 -0.00001 -0.00302 -0.00043 -0.00344 -2.81963 D23 -0.79127 0.00001 -0.00273 -0.00024 -0.00297 -0.79424 D24 0.52214 0.00001 0.00090 0.00100 0.00191 0.52405 D25 -2.68980 0.00002 0.00244 0.00108 0.00352 -2.68628 D26 -1.58857 -0.00001 0.00161 0.00039 0.00200 -1.58657 D27 1.48268 0.00000 0.00315 0.00047 0.00361 1.48629 D28 2.67146 0.00002 0.00144 0.00036 0.00182 2.67328 D29 -0.54048 0.00003 0.00297 0.00044 0.00343 -0.53705 D30 -0.03553 0.00003 0.00170 0.00005 0.00175 -0.03379 D31 3.08614 0.00000 0.00081 0.00028 0.00109 3.08723 D32 -3.10536 0.00003 0.00022 -0.00002 0.00020 -3.10516 D33 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006502 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-1.707482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251788 -0.724643 -0.118181 2 6 0 0.104859 -1.423561 -0.092387 3 6 0 -1.203900 -0.735664 0.224840 4 6 0 -1.203073 0.736923 -0.224958 5 6 0 0.106389 1.423399 0.092445 6 6 0 1.252556 0.723237 0.118406 7 1 0 -2.045637 -1.266592 -0.235190 8 1 0 0.106458 -2.502161 -0.234169 9 1 0 2.202229 -1.222883 -0.296053 10 1 0 -1.369702 0.790008 -1.314716 11 1 0 -2.044294 1.268760 0.234967 12 1 0 0.109140 2.501998 0.234215 13 1 0 2.203510 1.220450 0.296408 14 1 0 -1.370726 -0.788557 1.314576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.479554 1.512179 0.000000 4 C 2.859007 2.529022 1.539750 0.000000 5 C 2.443437 2.852954 2.529019 1.512178 0.000000 6 C 1.467083 2.443438 2.859003 2.479556 1.343354 7 H 3.343713 2.160941 1.096373 2.173497 3.460435 8 H 2.117736 1.087880 2.246829 3.493798 3.939124 9 H 1.087759 2.116769 3.480004 3.929628 3.397983 10 H 3.255468 2.927167 2.173797 1.103701 2.135446 11 H 3.868143 3.460435 2.173495 1.096373 2.160940 12 H 3.441081 3.939125 3.493797 2.246827 1.087880 13 H 2.204778 3.397984 3.929624 3.480005 2.116768 14 H 2.989056 2.135445 1.103700 2.173790 2.927153 6 7 8 9 10 6 C 0.000000 7 H 3.868143 0.000000 8 H 3.441082 2.481561 0.000000 9 H 2.204777 4.248527 2.456142 0.000000 10 H 2.989069 2.419063 3.766299 4.224701 0.000000 11 H 3.343711 2.578577 4.366425 4.952093 1.756643 12 H 2.117735 4.366426 5.026032 4.305455 2.741728 13 H 1.087759 4.952094 4.305458 2.514138 3.943203 14 H 3.255450 1.756644 2.741737 3.943193 3.066764 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 4.248524 2.456139 0.000000 14 H 2.419050 3.766290 4.224682 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 1.260327 0.726080 0.103954 2 6 0 0.113810 1.425025 0.064254 3 6 0 -1.195331 0.731757 -0.239414 4 6 0 -1.195401 -0.731648 0.239413 5 6 0 0.113679 -1.425034 -0.064249 6 6 0 1.260259 -0.726195 -0.103957 7 1 0 -2.036787 1.272172 0.209960 8 1 0 0.116034 2.506216 0.184681 9 1 0 2.211048 1.227183 0.272016 10 1 0 -1.362136 -0.763077 1.329994 11 1 0 -2.036903 -1.271982 -0.209973 12 1 0 0.115806 -2.506227 -0.184664 13 1 0 2.210933 -1.227388 -0.272017 14 1 0 -1.362051 0.763191 -1.329997 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408613 2.6736304 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 218.5575068230 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 0.000014 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911807 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 -0.000029879 -0.000092057 -0.000010029 2 6 0.000053234 -0.000003043 -0.000023508 3 6 -0.000044397 0.000043323 0.000053222 4 6 -0.000044764 -0.000043372 -0.000053527 5 6 0.000053364 0.000003796 0.000023645 6 6 -0.000030075 0.000091918 0.000009819 7 1 0.000006848 -0.000006296 0.000005813 8 1 -0.000000052 -0.000007471 0.000005786 9 1 0.000004106 0.000007405 -0.000001989 10 1 0.000010325 -0.000001464 0.000033835 11 1 0.000007062 0.000006426 -0.000005805 12 1 -0.000000068 0.000007423 -0.000005575 13 1 0.000004185 -0.000007494 0.000001959 14 1 0.000010112 0.000000907 -0.000033646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092057 RMS 0.000031708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070644 RMS 0.000013953 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= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3468D+00 4.7946D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01635 0.01974 Eigenvalues --- 0.02230 0.02345 0.03814 0.04226 0.05462 Eigenvalues --- 0.05997 0.09007 0.09325 0.09585 0.12025 Eigenvalues --- 0.12302 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20941 0.21999 0.28062 0.30982 0.31667 Eigenvalues --- 0.32384 0.32885 0.32979 0.33230 0.35139 Eigenvalues --- 0.35142 0.35175 0.35215 0.38149 0.53649 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.64679558D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25393 -0.28509 0.01581 0.05105 -0.03570 Iteration 1 RMS(Cart)= 0.00076910 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R2 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R5 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R6 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R7 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R8 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A3 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A4 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A5 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A9 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A10 1.91875 0.00001 0.00002 0.00013 0.00015 1.91891 A11 1.91170 0.00000 0.00007 -0.00009 -0.00002 1.91169 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A15 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A16 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A17 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A18 1.84941 0.00000 0.00010 0.00000 0.00010 1.84952 A19 2.10167 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A20 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A21 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A24 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 D1 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D2 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10505 D3 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D4 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D5 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D6 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D7 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92090 D8 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D9 0.52407 0.00000 0.00096 0.00007 0.00103 0.52510 D10 2.67330 0.00001 0.00083 0.00022 0.00104 2.67434 D11 -1.58655 0.00000 0.00100 0.00019 0.00119 -1.58535 D12 -2.68626 0.00000 0.00102 -0.00007 0.00095 -2.68531 D13 -0.53703 0.00000 0.00089 0.00008 0.00096 -0.53607 D14 1.48631 0.00000 0.00106 0.00005 0.00111 1.48742 D15 -0.73530 -0.00001 -0.00142 -0.00011 -0.00153 -0.73682 D16 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D17 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D18 -2.89366 0.00000 -0.00130 -0.00017 -0.00146 -2.89512 D19 -0.79423 0.00000 -0.00135 -0.00025 -0.00159 -0.79583 D20 1.23116 0.00000 -0.00117 -0.00022 -0.00139 1.22977 D21 1.36413 -0.00001 -0.00147 -0.00019 -0.00166 1.36247 D22 -2.81963 0.00000 -0.00152 -0.00027 -0.00180 -2.82143 D23 -0.79424 0.00000 -0.00134 -0.00025 -0.00159 -0.79583 D24 0.52405 0.00000 0.00096 0.00008 0.00104 0.52509 D25 -2.68628 0.00000 0.00102 -0.00007 0.00095 -2.68532 D26 -1.58657 0.00000 0.00100 0.00020 0.00120 -1.58536 D27 1.48629 0.00000 0.00106 0.00006 0.00112 1.48741 D28 2.67328 0.00001 0.00082 0.00023 0.00105 2.67433 D29 -0.53705 0.00000 0.00089 0.00009 0.00097 -0.53608 D30 -0.03379 0.00000 0.00009 -0.00006 0.00003 -0.03375 D31 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D32 -3.10516 0.00001 0.00002 0.00009 0.00012 -3.10504 D33 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002578 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-5.048846D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251637 -0.724644 -0.118536 2 6 0 0.104725 -1.423557 -0.092707 3 6 0 -1.203853 -0.735493 0.225254 4 6 0 -1.203025 0.736752 -0.225372 5 6 0 0.106255 1.423396 0.092767 6 6 0 1.252405 0.723240 0.118758 7 1 0 -2.045954 -1.266658 -0.233829 8 1 0 0.106184 -2.502114 -0.234874 9 1 0 2.202080 -1.222688 -0.296955 10 1 0 -1.368724 0.789135 -1.315253 11 1 0 -2.044610 1.268828 0.233602 12 1 0 0.108865 2.501952 0.234927 13 1 0 2.203362 1.220254 0.297306 14 1 0 -1.369752 -0.787690 1.315114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858751 2.528784 1.539666 0.000000 5 C 2.443486 2.852989 2.528782 1.512252 0.000000 6 C 1.467200 2.443486 2.858749 2.479465 1.343337 7 H 3.343827 2.161007 1.096371 2.173535 3.460500 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 1.087760 2.116828 3.480005 3.929283 3.397959 10 H 3.254220 2.926034 2.173669 1.103649 2.135502 11 H 3.868227 3.460500 2.173533 1.096371 2.161007 12 H 3.441189 3.939160 3.493476 2.246967 1.087887 13 H 2.204843 3.397959 3.929282 3.480006 2.116828 14 H 2.988479 2.135501 1.103649 2.173665 2.926027 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 3.441189 2.481542 0.000000 9 H 2.204843 4.248730 2.456331 0.000000 10 H 2.988486 2.419588 3.764956 4.223151 0.000000 11 H 3.343825 2.578214 4.366394 4.952123 1.756668 12 H 2.117781 4.366395 5.026072 4.305507 2.742275 13 H 1.087760 4.952124 4.305508 2.514183 3.942843 14 H 3.254210 1.756669 2.742280 3.942837 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 4.248728 2.456330 0.000000 14 H 2.419581 3.764951 4.223141 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 1.260214 0.726135 0.104180 2 6 0 0.113699 1.425041 0.064322 3 6 0 -1.195246 0.731510 -0.239954 4 6 0 -1.195283 -0.731453 0.239953 5 6 0 0.113630 -1.425046 -0.064319 6 6 0 1.260178 -0.726195 -0.104182 7 1 0 -2.037078 1.272204 0.208375 8 1 0 0.115759 2.506219 0.184944 9 1 0 2.210926 1.227102 0.272704 10 1 0 -1.361086 -0.761989 1.330649 11 1 0 -2.037138 -1.272104 -0.208382 12 1 0 0.115639 -2.506225 -0.184934 13 1 0 2.210866 -1.227210 -0.272703 14 1 0 -1.361041 0.762048 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739986 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 218.5609346615 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 -0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000007798 -0.000016630 -0.000001152 2 6 0.000016700 -0.000000001 0.000000826 3 6 -0.000018398 0.000010464 0.000007251 4 6 -0.000018368 -0.000010333 -0.000007123 5 6 0.000016684 0.000000091 -0.000000950 6 6 -0.000007804 0.000016688 0.000001006 7 1 0.000005536 0.000000668 0.000000969 8 1 0.000001303 0.000000240 0.000003194 9 1 0.000001283 0.000001993 0.000001866 10 1 0.000001427 0.000001867 0.000004216 11 1 0.000005521 -0.000000624 -0.000001018 12 1 0.000001292 -0.000000276 -0.000003055 13 1 0.000001308 -0.000002032 -0.000001828 14 1 0.000001316 -0.000002115 -0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018398 RMS 0.000007537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012418 RMS 0.000003230 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= -6.47D-08 DEPred=-5.05D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.16D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01635 0.01962 Eigenvalues --- 0.02260 0.02345 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08897 0.09322 0.09414 0.12022 Eigenvalues --- 0.12101 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28051 0.30981 0.31391 Eigenvalues --- 0.32326 0.32384 0.32886 0.33377 0.35034 Eigenvalues --- 0.35141 0.35163 0.35176 0.35449 0.53648 Eigenvalues --- 0.54557 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: 1.07387 -0.08637 0.00888 -0.00359 0.00721 Iteration 1 RMS(Cart)= 0.00021151 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R2 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R6 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A4 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A5 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A9 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A10 1.91891 0.00000 -0.00002 0.00000 -0.00002 1.91889 A11 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A12 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.91169 0.00000 0.00003 0.00002 0.00004 1.91174 A15 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A16 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A17 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A20 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A21 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A24 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 D1 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D2 -3.10505 0.00000 0.00003 -0.00002 0.00000 -3.10504 D3 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D4 0.01600 0.00000 0.00004 -0.00003 0.00000 0.01601 D5 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D6 2.92091 0.00000 0.00016 -0.00002 0.00014 2.92105 D7 2.92090 0.00000 0.00016 -0.00001 0.00015 2.92105 D8 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D9 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D10 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D11 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D12 -2.68531 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D13 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D14 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D15 -0.73682 0.00000 0.00037 0.00002 0.00040 -0.73643 D16 1.36247 0.00000 0.00043 -0.00001 0.00043 1.36290 D17 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D18 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D19 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D20 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D21 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D22 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D23 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D24 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52482 D25 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68559 D26 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58571 D27 1.48741 0.00000 -0.00037 0.00003 -0.00034 1.48707 D28 2.67433 0.00000 -0.00025 -0.00002 -0.00027 2.67406 D29 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D30 -0.03375 0.00000 -0.00002 0.00002 0.00000 -0.03375 D31 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D32 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 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 0.000700 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.749888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9049 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.8645 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.4323 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.9452 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.5316 -DE/DX = 0.0 ! ! A12 A(7,3,14) 105.9697 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5319 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.9451 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4324 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8645 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.405 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.5487 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9343 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.9061 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 176.8888 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 167.3559 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 167.3555 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) -11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.0858 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 153.2285 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -90.834 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -153.8572 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -30.7145 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 85.223 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -42.217 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 78.0637 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -165.878 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -165.8783 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -45.5976 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 70.4606 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 78.0635 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -161.6558 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -45.5976 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 30.0855 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -153.8576 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -90.8347 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 85.2222 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 153.2279 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -30.7152 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.934 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 176.8888 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -177.9057 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.9171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251637 -0.724644 -0.118536 2 6 0 0.104725 -1.423557 -0.092707 3 6 0 -1.203853 -0.735493 0.225254 4 6 0 -1.203025 0.736752 -0.225372 5 6 0 0.106255 1.423396 0.092767 6 6 0 1.252405 0.723240 0.118758 7 1 0 -2.045954 -1.266658 -0.233829 8 1 0 0.106184 -2.502114 -0.234874 9 1 0 2.202080 -1.222688 -0.296955 10 1 0 -1.368724 0.789135 -1.315253 11 1 0 -2.044610 1.268828 0.233602 12 1 0 0.108865 2.501952 0.234927 13 1 0 2.203362 1.220254 0.297306 14 1 0 -1.369752 -0.787690 1.315114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858751 2.528784 1.539666 0.000000 5 C 2.443486 2.852989 2.528782 1.512252 0.000000 6 C 1.467200 2.443486 2.858749 2.479465 1.343337 7 H 3.343827 2.161007 1.096371 2.173535 3.460500 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 1.087760 2.116828 3.480005 3.929283 3.397959 10 H 3.254220 2.926034 2.173669 1.103649 2.135502 11 H 3.868227 3.460500 2.173533 1.096371 2.161007 12 H 3.441189 3.939160 3.493476 2.246967 1.087887 13 H 2.204843 3.397959 3.929282 3.480006 2.116828 14 H 2.988479 2.135501 1.103649 2.173665 2.926027 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 3.441189 2.481542 0.000000 9 H 2.204843 4.248730 2.456331 0.000000 10 H 2.988486 2.419588 3.764956 4.223151 0.000000 11 H 3.343825 2.578214 4.366394 4.952123 1.756668 12 H 2.117781 4.366395 5.026072 4.305507 2.742275 13 H 1.087760 4.952124 4.305508 2.514183 3.942843 14 H 3.254210 1.756669 2.742280 3.942837 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 4.248728 2.456330 0.000000 14 H 2.419581 3.764951 4.223141 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 1.260214 0.726135 0.104180 2 6 0 0.113699 1.425041 0.064322 3 6 0 -1.195246 0.731510 -0.239954 4 6 0 -1.195283 -0.731453 0.239953 5 6 0 0.113630 -1.425046 -0.064319 6 6 0 1.260178 -0.726195 -0.104182 7 1 0 -2.037078 1.272204 0.208375 8 1 0 0.115759 2.506219 0.184944 9 1 0 2.210926 1.227102 0.272704 10 1 0 -1.361086 -0.761989 1.330649 11 1 0 -2.037138 -1.272104 -0.208382 12 1 0 0.115639 -2.506225 -0.184934 13 1 0 2.210866 -1.227210 -0.272703 14 1 0 -1.361041 0.762048 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739986 ********************************************************************** 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 -- -0.01711 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 1.94360 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 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028051 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028051 0.371965 4.934232 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 10 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 11 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 12 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 13 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 14 H -0.007369 -0.041263 0.359875 -0.036899 0.001472 0.003809 7 8 9 10 11 12 1 C 0.003142 -0.035830 0.361585 0.003809 0.000777 0.005068 2 C -0.029602 0.361438 -0.050021 0.001472 0.003799 0.000278 3 C 0.364904 -0.051529 0.006482 -0.036899 -0.032908 0.003777 4 C -0.032908 0.003777 -0.000093 0.359874 0.364904 -0.051529 5 C 0.003799 0.000278 0.005827 -0.041263 -0.029602 0.361438 6 C 0.000777 0.005068 -0.047882 -0.007369 0.003142 -0.035830 7 H 0.599606 -0.004162 -0.000148 -0.006978 -0.000081 -0.000140 8 H -0.004162 0.600692 -0.008026 0.000035 -0.000140 0.000013 9 H -0.000148 -0.008026 0.614979 0.000007 0.000009 -0.000167 10 H -0.006978 0.000035 0.000007 0.606489 -0.037742 0.002542 11 H -0.000081 -0.000140 0.000009 -0.037742 0.599607 -0.004162 12 H -0.000140 0.000013 -0.000167 0.002542 -0.004162 0.600692 13 H 0.000009 -0.000167 -0.005102 -0.000178 -0.000148 -0.008026 14 H -0.037742 0.002543 -0.000178 0.006698 -0.006978 0.000035 13 14 1 C -0.047882 -0.007369 2 C 0.005827 -0.041263 3 C -0.000093 0.359875 4 C 0.006482 -0.036899 5 C -0.050021 0.001472 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000167 0.002543 9 H -0.005102 -0.000178 10 H -0.000178 0.006698 11 H -0.000148 -0.006978 12 H -0.008026 0.000035 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.139524 8 H 0.126011 9 H 0.122730 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.122729 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009697 4 C -0.009696 5 C 0.002886 6 C 0.006810 Electronic spatial extent (au): = 508.2422 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= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0002 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609346615D+02 E-N=-9.769113124519D+02 KE= 2.310703021674D+02 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d)|C6H8|MK2815|06-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,1.2516371824,-0.7246438407,-0.11853 5664|C,0.1047248962,-1.4235571228,-0.0927067|C,-1.2038528098,-0.735493 161,0.2252543352|C,-1.2030249747,0.7367522541,-0.2253721333|C,0.106255 2298,1.4233963065,0.0927666897|C,1.2524052459,0.7232395818,0.118758043 9|H,-2.0459540472,-1.2666582345,-0.2338292905|H,0.1061839924,-2.502114 0039,-0.2348740363|H,2.2020796528,-1.2226880513,-0.2969547301|H,-1.368 7237418,0.7891349354,-1.3152532895|H,-2.0446104437,1.26882833,0.233602 4851|H,0.1088653283,2.5019520087,0.2349270099|H,2.2033621672,1.2202543 401,0.2973063903|H,-1.3697516779,-0.7876903424,1.3151138896||Version=E M64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.587e-009|RMSF=7.537e- 006|Dipole=-0.1485158,0.0000815,-0.0000113|Quadrupole=1.1522413,0.8935 077,-2.045749,-0.0001647,0.0004127,0.357205|PG=C01 [X(C6H8)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:30:54 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2516371824,-0.7246438407,-0.118535664 C,0,0.1047248962,-1.4235571228,-0.0927067 C,0,-1.2038528098,-0.735493161,0.2252543352 C,0,-1.2030249747,0.7367522541,-0.2253721333 C,0,0.1062552298,1.4233963065,0.0927666897 C,0,1.2524052459,0.7232395818,0.1187580439 H,0,-2.0459540472,-1.2666582345,-0.2338292905 H,0,0.1061839924,-2.5021140039,-0.2348740363 H,0,2.2020796528,-1.2226880513,-0.2969547301 H,0,-1.3687237418,0.7891349354,-1.3152532895 H,0,-2.0446104437,1.26882833,0.2336024851 H,0,0.1088653283,2.5019520087,0.2349270099 H,0,2.2033621672,1.2202543401,0.2973063903 H,0,-1.3697516779,-0.7876903424,1.3151138896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5397 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0879 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.7261 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 118.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4049 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.8079 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.9049 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 110.8645 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 108.4323 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.9452 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.5316 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 105.9697 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.5319 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.9451 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.4324 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.8645 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.405 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 118.6676 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.8079 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.5487 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.7261 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9343 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -177.9061 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 176.8888 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -13.7962 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 167.3559 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 167.3555 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) -11.4925 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 30.0858 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 153.2285 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -90.834 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -153.8572 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,7) -30.7145 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 85.223 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -42.217 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 78.0637 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -165.878 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -165.8783 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -45.5976 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 70.4606 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 78.0635 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -161.6558 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) -45.5976 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 30.0855 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -153.8576 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -90.8347 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 85.2222 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 153.2279 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -30.7152 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.934 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) 176.8888 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -177.9057 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 0.9171 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 1.251637 -0.724644 -0.118536 2 6 0 0.104725 -1.423557 -0.092707 3 6 0 -1.203853 -0.735493 0.225254 4 6 0 -1.203025 0.736752 -0.225372 5 6 0 0.106255 1.423396 0.092767 6 6 0 1.252405 0.723240 0.118758 7 1 0 -2.045954 -1.266658 -0.233829 8 1 0 0.106184 -2.502114 -0.234874 9 1 0 2.202080 -1.222688 -0.296955 10 1 0 -1.368724 0.789135 -1.315253 11 1 0 -2.044610 1.268828 0.233602 12 1 0 0.108865 2.501952 0.234927 13 1 0 2.203362 1.220254 0.297306 14 1 0 -1.369752 -0.787690 1.315114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.479464 1.512252 0.000000 4 C 2.858751 2.528784 1.539666 0.000000 5 C 2.443486 2.852989 2.528782 1.512252 0.000000 6 C 1.467200 2.443486 2.858749 2.479465 1.343337 7 H 3.343827 2.161007 1.096371 2.173535 3.460500 8 H 2.117781 1.087887 2.246968 3.493476 3.939160 9 H 1.087760 2.116828 3.480005 3.929283 3.397959 10 H 3.254220 2.926034 2.173669 1.103649 2.135502 11 H 3.868227 3.460500 2.173533 1.096371 2.161007 12 H 3.441189 3.939160 3.493476 2.246967 1.087887 13 H 2.204843 3.397959 3.929282 3.480006 2.116828 14 H 2.988479 2.135501 1.103649 2.173665 2.926027 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 3.441189 2.481542 0.000000 9 H 2.204843 4.248730 2.456331 0.000000 10 H 2.988486 2.419588 3.764956 4.223151 0.000000 11 H 3.343825 2.578214 4.366394 4.952123 1.756668 12 H 2.117781 4.366395 5.026072 4.305507 2.742275 13 H 1.087760 4.952124 4.305508 2.514183 3.942843 14 H 3.254210 1.756669 2.742280 3.942837 3.066792 11 12 13 14 11 H 0.000000 12 H 2.481543 0.000000 13 H 4.248728 2.456330 0.000000 14 H 2.419581 3.764951 4.223141 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 1.260214 0.726135 0.104180 2 6 0 0.113699 1.425041 0.064322 3 6 0 -1.195246 0.731510 -0.239954 4 6 0 -1.195283 -0.731453 0.239953 5 6 0 0.113630 -1.425046 -0.064319 6 6 0 1.260178 -0.726195 -0.104182 7 1 0 -2.037078 1.272204 0.208375 8 1 0 0.115759 2.506219 0.184944 9 1 0 2.210926 1.227102 0.272704 10 1 0 -1.361086 -0.761989 1.330649 11 1 0 -2.037138 -1.272104 -0.208382 12 1 0 0.115639 -2.506225 -0.184934 13 1 0 2.210866 -1.227210 -0.272703 14 1 0 -1.361041 0.762048 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739986 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 218.5609346615 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\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\prod613.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 -- -0.01711 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 0.48784 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 1.94360 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 4.826546 0.665112 -0.035436 -0.027372 -0.032211 0.435981 2 C 0.665112 4.934231 0.371965 -0.028050 -0.039849 -0.032211 3 C -0.035436 0.371965 5.031065 0.372943 -0.028051 -0.027372 4 C -0.027372 -0.028050 0.372943 5.031065 0.371965 -0.035436 5 C -0.032211 -0.039849 -0.028051 0.371965 4.934232 0.665112 6 C 0.435981 -0.032211 -0.027372 -0.035436 0.665112 4.826546 7 H 0.003142 -0.029602 0.364904 -0.032908 0.003799 0.000777 8 H -0.035830 0.361438 -0.051529 0.003777 0.000278 0.005068 9 H 0.361585 -0.050021 0.006482 -0.000093 0.005827 -0.047882 10 H 0.003809 0.001472 -0.036899 0.359874 -0.041263 -0.007369 11 H 0.000777 0.003799 -0.032908 0.364904 -0.029602 0.003142 12 H 0.005068 0.000278 0.003777 -0.051529 0.361438 -0.035830 13 H -0.047882 0.005827 -0.000093 0.006482 -0.050021 0.361585 14 H -0.007369 -0.041263 0.359875 -0.036899 0.001472 0.003809 7 8 9 10 11 12 1 C 0.003142 -0.035830 0.361585 0.003809 0.000777 0.005068 2 C -0.029602 0.361438 -0.050021 0.001472 0.003799 0.000278 3 C 0.364904 -0.051529 0.006482 -0.036899 -0.032908 0.003777 4 C -0.032908 0.003777 -0.000093 0.359874 0.364904 -0.051529 5 C 0.003799 0.000278 0.005827 -0.041263 -0.029602 0.361438 6 C 0.000777 0.005068 -0.047882 -0.007369 0.003142 -0.035830 7 H 0.599606 -0.004162 -0.000148 -0.006978 -0.000081 -0.000140 8 H -0.004162 0.600692 -0.008026 0.000035 -0.000140 0.000013 9 H -0.000148 -0.008026 0.614979 0.000007 0.000009 -0.000167 10 H -0.006978 0.000035 0.000007 0.606489 -0.037742 0.002542 11 H -0.000081 -0.000140 0.000009 -0.037742 0.599607 -0.004162 12 H -0.000140 0.000013 -0.000167 0.002542 -0.004162 0.600692 13 H 0.000009 -0.000167 -0.005102 -0.000178 -0.000148 -0.008026 14 H -0.037742 0.002543 -0.000178 0.006698 -0.006978 0.000035 13 14 1 C -0.047882 -0.007369 2 C 0.005827 -0.041263 3 C -0.000093 0.359875 4 C 0.006482 -0.036899 5 C -0.050021 0.001472 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000167 0.002543 9 H -0.005102 -0.000178 10 H -0.000178 0.006698 11 H -0.000148 -0.006978 12 H -0.008026 0.000035 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.115919 2 C -0.123125 3 C -0.298724 4 C -0.298724 5 C -0.123125 6 C -0.115919 7 H 0.139524 8 H 0.126011 9 H 0.122730 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.122729 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.002886 3 C -0.009697 4 C -0.009696 5 C 0.002886 6 C 0.006810 APT charges: 1 1 C 0.000928 2 C -0.029413 3 C 0.103924 4 C 0.103924 5 C -0.029413 6 C 0.000927 7 H -0.031001 8 H -0.002467 9 H 0.001357 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H 0.001357 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C -0.031880 3 C 0.029596 4 C 0.029596 5 C -0.031880 6 C 0.002284 Electronic spatial extent (au): = 508.2422 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= -34.2388 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= -0.0001 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0002 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609346615D+02 E-N=-9.769113110608D+02 KE= 2.310703017856D+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 --- -12.5881 -7.8228 -4.9422 0.0007 0.0010 0.0011 Low frequencies --- 189.1875 300.9959 480.9317 Diagonal vibrational polarizability: 0.9949513 1.1421428 3.9889867 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 -- 189.1875 300.9955 480.9316 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 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.11 0.04 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 4 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 5 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 7 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 8 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 9 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 10 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 13 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 14 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3751 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 2 6 0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 3 6 -0.01 0.02 -0.01 0.19 0.06 0.03 -0.02 0.04 0.01 4 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 5 6 0.03 0.00 0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 6 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 7 1 0.13 0.05 0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 8 1 0.01 -0.02 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 9 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 10 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 11 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 0.01 0.02 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 14 1 -0.31 0.07 0.04 0.18 0.07 0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2535 781.6814 858.7738 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 8 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 9 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 10 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 12 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 13 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 14 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2281 971.2256 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 2 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 5 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 8 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 9 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 10 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 11 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 12 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 13 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 14 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6114 1053.4390 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 0.01 0.02 -0.08 0.17 0.09 -0.02 -0.01 -0.02 0.00 2 6 -0.01 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.01 -0.10 3 6 0.00 0.02 0.01 -0.17 0.09 0.03 -0.02 -0.01 0.18 4 6 0.00 -0.02 -0.01 0.17 0.09 0.03 -0.02 0.01 -0.18 5 6 -0.01 0.01 -0.05 0.01 -0.17 0.01 0.01 0.01 0.10 6 6 0.01 -0.02 0.08 -0.17 0.09 -0.02 -0.01 0.02 0.00 7 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 -0.28 -0.02 -0.29 8 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 0.02 -0.04 0.14 9 1 -0.07 -0.05 0.56 0.14 0.04 0.30 -0.04 -0.01 0.14 10 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 0.48 0.12 -0.09 11 1 -0.01 -0.03 0.02 0.26 0.19 -0.26 -0.28 0.02 0.29 12 1 0.04 -0.04 0.39 0.00 -0.14 -0.21 0.02 0.04 -0.14 13 1 -0.07 0.05 -0.56 -0.14 0.04 0.30 -0.04 0.01 -0.14 14 1 0.06 0.04 0.00 0.09 -0.21 -0.02 0.48 -0.12 0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1933 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 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 3 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 4 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 5 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 8 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 9 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 10 1 0.21 -0.26 0.04 -0.05 0.01 0.01 0.37 -0.47 0.00 11 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 13 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 14 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 19 20 21 A A A Frequencies -- 1213.4663 1280.9257 1369.8366 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 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 3 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 4 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 5 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 6 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 7 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 8 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 9 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 10 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 11 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 13 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 14 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5325 1456.0629 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 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 2 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 3 6 0.05 0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 4 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 6 6 0.02 0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 7 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 8 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 9 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 10 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 11 1 -0.12 0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 13 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 14 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4704 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 3 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 4 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 6 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 7 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 8 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 9 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 10 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 11 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 12 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 13 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 14 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2953 2979.8671 2991.0243 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 4 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 5 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 8 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 12 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6363 3075.9605 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2022 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 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 4 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 10 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 11 1 -0.53 -0.33 -0.29 0.53 0.35 0.29 -0.02 -0.01 -0.01 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 14 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2063 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 6 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 7 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 8 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 9 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 13 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 357.03716 358.00153 674.92227 X 1.00000 -0.00014 0.00000 Y 0.00014 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 5.04116 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 1397.38 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 2387.60 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 0.328044D-43 -43.484068 -100.125767 Total V=0 0.994791D+13 12.997732 29.928384 Vib (Bot) 0.110805D-55 -55.955440 -128.842163 Vib (Bot) 1 0.105821D+01 0.024570 0.056575 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211988 Vib (V=0) 1 0.167038D+01 0.222816 0.513054 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 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 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007829 -0.000016624 -0.000001146 2 6 0.000016728 0.000000018 0.000000825 3 6 -0.000018384 0.000010455 0.000007250 4 6 -0.000018353 -0.000010324 -0.000007122 5 6 0.000016712 0.000000072 -0.000000950 6 6 -0.000007836 0.000016682 0.000001000 7 1 0.000005531 0.000000667 0.000000968 8 1 0.000001300 0.000000239 0.000003193 9 1 0.000001284 0.000001993 0.000001864 10 1 0.000001423 0.000001865 0.000004214 11 1 0.000005515 -0.000000623 -0.000001017 12 1 0.000001289 -0.000000276 -0.000003055 13 1 0.000001309 -0.000002031 -0.000001826 14 1 0.000001311 -0.000002113 -0.000004198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018384 RMS 0.000007538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012411 RMS 0.000003230 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= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018605 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 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R2 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R6 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A3 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A4 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A5 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A9 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A10 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A11 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A16 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A17 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A20 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A21 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A24 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 D1 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D2 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D3 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D4 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D5 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D6 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D7 2.92090 0.00000 0.00000 0.00014 0.00014 2.92104 D8 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D9 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D10 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D11 -1.58535 0.00000 0.00000 -0.00031 -0.00031 -1.58566 D12 -2.68531 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D13 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D14 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D15 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D16 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D17 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D18 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D19 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D20 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D21 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D22 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D23 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D24 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D25 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D26 -1.58536 0.00000 0.00000 -0.00029 -0.00029 -1.58566 D27 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D28 2.67433 0.00000 0.00000 -0.00023 -0.00023 2.67410 D29 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D30 -0.03375 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D31 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D32 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 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 0.000617 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.643969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5397 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.7261 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.8079 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6676 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9049 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.8645 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.4323 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.9452 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.5316 -DE/DX = 0.0 ! ! A12 A(7,3,14) 105.9697 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5319 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.9451 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4324 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8645 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.9696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.405 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.6676 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.8079 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.5487 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.7261 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9343 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.9061 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 176.8888 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -13.7962 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 167.3559 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 167.3555 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) -11.4925 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.0858 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 153.2285 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -90.834 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -153.8572 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -30.7145 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 85.223 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -42.217 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 78.0637 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -165.878 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -165.8783 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -45.5976 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 70.4606 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 78.0635 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -161.6558 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -45.5976 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 30.0855 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -153.8576 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -90.8347 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 85.2222 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 153.2279 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -30.7152 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.934 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 176.8888 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -177.9057 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.9171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d)|C6H8|MK2815|06-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2516371824,-0.7246438407,-0.1185 35664|C,0.1047248962,-1.4235571228,-0.0927067|C,-1.2038528098,-0.73549 3161,0.2252543352|C,-1.2030249747,0.7367522541,-0.2253721333|C,0.10625 52298,1.4233963065,0.0927666897|C,1.2524052459,0.7232395818,0.11875804 39|H,-2.0459540472,-1.2666582345,-0.2338292905|H,0.1061839924,-2.50211 40039,-0.2348740363|H,2.2020796528,-1.2226880513,-0.2969547301|H,-1.36 87237418,0.7891349354,-1.3152532895|H,-2.0446104437,1.26882833,0.23360 24851|H,0.1088653283,2.5019520087,0.2349270099|H,2.2033621672,1.220254 3401,0.2973063903|H,-1.3697516779,-0.7876903424,1.3151138896||Version= 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:32:43 2017.