Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadien e minimum better.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12086 1.41902 -0.04874 C -1.27118 0.72803 -0.08032 C -1.27129 -0.72783 0.08036 C -0.12108 -1.419 0.0488 C 1.20207 -0.74797 -0.18454 C 1.2022 0.74778 0.18451 H -0.08745 2.49973 -0.15937 H -2.2355 1.20839 -0.22629 H -2.23572 -1.20808 0.226 H -0.08784 -2.49971 0.15937 H 2.00131 -1.2664 0.37988 H 2.00149 1.26608 -0.37995 H 1.46234 0.86612 1.2592 H 1.46213 -0.86636 -1.25925 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) 1.5018 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,9) 1.0872 estimate D2E/DX2 ! ! R8 R(4,5) 1.5018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.5406 estimate D2E/DX2 ! ! R11 R(5,11) 1.1073 estimate D2E/DX2 ! ! R12 R(5,14) 1.112 estimate D2E/DX2 ! ! R13 R(6,12) 1.1073 estimate D2E/DX2 ! ! R14 R(6,13) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9077 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.4001 estimate D2E/DX2 ! ! A3 A(6,1,7) 115.6671 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6088 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.4013 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.9898 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6087 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.9899 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.4013 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9074 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.4002 estimate D2E/DX2 ! ! A12 A(5,4,10) 115.667 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.3691 estimate D2E/DX2 ! ! A14 A(4,5,11) 110.3365 estimate D2E/DX2 ! ! A15 A(4,5,14) 107.9764 estimate D2E/DX2 ! ! A16 A(6,5,11) 109.4141 estimate D2E/DX2 ! ! A17 A(6,5,14) 109.5631 estimate D2E/DX2 ! ! A18 A(11,5,14) 105.9009 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.3696 estimate D2E/DX2 ! ! A20 A(1,6,12) 110.3369 estimate D2E/DX2 ! ! A21 A(1,6,13) 107.9759 estimate D2E/DX2 ! ! A22 A(5,6,12) 109.414 estimate D2E/DX2 ! ! A23 A(5,6,13) 109.5628 estimate D2E/DX2 ! ! A24 A(12,6,13) 105.9009 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.5623 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.5947 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6588 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.4982 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 23.4006 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 146.5159 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -98.1789 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -158.3825 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -35.2672 estimate D2E/DX2 ! ! D10 D(7,1,6,13) 80.038 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -10.6473 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 169.2219 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 169.2039 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -10.9269 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -1.5682 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.6553 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 178.5699 estimate D2E/DX2 ! ! D18 D(9,3,4,10) 0.4827 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 23.4061 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 146.5208 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -98.1739 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -158.3858 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.271 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 80.0342 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -32.6295 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -156.2515 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 88.0571 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -156.2507 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 80.1274 estimate D2E/DX2 ! ! D30 D(11,5,6,13) -35.564 estimate D2E/DX2 ! ! D31 D(14,5,6,1) 88.0577 estimate D2E/DX2 ! ! D32 D(14,5,6,12) -35.5642 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -151.2556 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120860 1.419024 -0.048740 2 6 0 -1.271175 0.728031 -0.080320 3 6 0 -1.271290 -0.727829 0.080355 4 6 0 -0.121080 -1.418999 0.048804 5 6 0 1.202074 -0.747972 -0.184541 6 6 0 1.202202 0.747783 0.184510 7 1 0 -0.087445 2.499726 -0.159365 8 1 0 -2.235497 1.208392 -0.226289 9 1 0 -2.235719 -1.208075 0.225999 10 1 0 -0.087837 -2.499713 0.159374 11 1 0 2.001313 -1.266396 0.379876 12 1 0 2.001492 1.266081 -0.379952 13 1 0 1.462340 0.866122 1.259202 14 1 0 1.462130 -0.866358 -1.259249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439084 1.464700 0.000000 4 C 2.839699 2.439084 1.342272 0.000000 5 C 2.542532 2.882084 2.487590 1.501820 0.000000 6 C 1.501820 2.487593 2.882090 2.542525 1.540611 7 H 1.086863 2.132221 3.446167 3.924394 3.494429 8 H 2.132505 1.087185 2.184646 3.383729 3.955502 9 H 3.383749 2.184647 1.087185 2.132507 3.492658 10 H 3.924398 3.446168 2.132224 1.086864 2.202441 11 H 3.449465 3.859883 3.330120 2.153474 1.107300 12 H 2.153479 3.330109 3.859878 3.449463 2.175699 13 H 2.126719 3.047211 3.376847 3.032171 2.181154 14 H 3.032187 3.376819 3.047181 2.126727 1.112044 6 7 8 9 10 6 C 0.000000 7 H 2.202440 0.000000 8 H 3.492662 2.507220 0.000000 9 H 3.955553 4.302485 2.458430 0.000000 10 H 3.494433 5.009589 4.302467 2.507223 0.000000 11 H 2.175698 4.340203 4.943943 4.240226 2.436029 12 H 1.107301 2.436021 4.240167 4.943944 4.340204 13 H 1.112043 2.661358 3.999729 4.364108 3.865426 14 H 2.181159 3.865417 4.363948 3.999602 2.661341 11 12 13 14 11 H 0.000000 12 H 2.644008 0.000000 13 H 2.368827 1.771293 0.000000 14 H 1.771293 2.368833 3.056809 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120861 1.419024 0.048740 2 6 0 1.271175 0.728030 0.080320 3 6 0 1.271290 -0.727830 -0.080355 4 6 0 0.121079 -1.418999 -0.048804 5 6 0 -1.202074 -0.747971 0.184541 6 6 0 -1.202202 0.747784 -0.184510 7 1 0 0.087446 2.499726 0.159365 8 1 0 2.235498 1.208391 0.226289 9 1 0 2.235718 -1.208076 -0.225999 10 1 0 0.087836 -2.499713 -0.159374 11 1 0 -2.001314 -1.266395 -0.379876 12 1 0 -2.001491 1.266082 0.379952 13 1 0 -1.462339 0.866123 -1.259202 14 1 0 -1.462130 -0.866357 1.259249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833036 5.0087696 2.6462741 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 218.3739478052 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) = -233.417418814 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50003 -0.47832 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32907 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09757 0.13411 0.13699 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26270 0.26641 0.34703 0.42528 Alpha virt. eigenvalues -- 0.48709 0.50167 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60857 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65614 0.66085 0.71686 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85247 0.85693 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96802 Alpha virt. eigenvalues -- 1.04677 1.06101 1.07639 1.16830 1.23546 Alpha virt. eigenvalues -- 1.34779 1.36545 1.41147 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58314 1.62084 1.72413 1.75285 1.85142 Alpha virt. eigenvalues -- 1.87244 1.87528 1.93257 1.96228 2.00912 Alpha virt. eigenvalues -- 2.04286 2.06402 2.16609 2.19664 2.21810 Alpha virt. eigenvalues -- 2.23964 2.33845 2.36171 2.39491 2.51280 Alpha virt. eigenvalues -- 2.54004 2.56763 2.61868 2.67866 2.69147 Alpha virt. eigenvalues -- 2.74926 2.96037 3.20052 4.09491 4.16572 Alpha virt. eigenvalues -- 4.17129 4.36367 4.39082 4.62037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922795 0.670255 -0.031660 -0.037662 -0.028674 0.372520 2 C 0.670255 4.825968 0.429160 -0.031662 -0.028929 -0.030632 3 C -0.031660 0.429160 4.825970 0.670251 -0.030629 -0.028929 4 C -0.037662 -0.031662 0.670251 4.922801 0.372519 -0.028673 5 C -0.028674 -0.028929 -0.030629 0.372519 5.040188 0.362495 6 C 0.372520 -0.030632 -0.028929 -0.028673 0.362495 5.040191 7 H 0.361652 -0.035667 0.005228 0.000227 0.004289 -0.055438 8 H -0.049850 0.361993 -0.049163 0.006190 -0.000089 0.006349 9 H 0.006190 -0.049162 0.361993 -0.049850 0.006349 -0.000089 10 H 0.000227 0.005228 -0.035667 0.361651 -0.055437 0.004289 11 H 0.003499 0.000788 0.002298 -0.030328 0.365527 -0.032529 12 H -0.030326 0.002296 0.000788 0.003499 -0.032530 0.365529 13 H -0.041572 -0.006248 0.003187 0.001169 -0.035407 0.360153 14 H 0.001169 0.003188 -0.006252 -0.041568 0.360155 -0.035405 7 8 9 10 11 12 1 C 0.361652 -0.049850 0.006190 0.000227 0.003499 -0.030326 2 C -0.035667 0.361993 -0.049162 0.005228 0.000788 0.002296 3 C 0.005228 -0.049163 0.361993 -0.035667 0.002298 0.000788 4 C 0.000227 0.006190 -0.049850 0.361651 -0.030328 0.003499 5 C 0.004289 -0.000089 0.006349 -0.055437 0.365527 -0.032530 6 C -0.055438 0.006349 -0.000089 0.004289 -0.032529 0.365529 7 H 0.604649 -0.007567 -0.000167 0.000012 -0.000150 -0.004139 8 H -0.007567 0.615764 -0.005760 -0.000167 0.000009 -0.000145 9 H -0.000167 -0.005760 0.615765 -0.007567 -0.000145 0.000009 10 H 0.000012 -0.000167 -0.007567 0.604648 -0.004138 -0.000150 11 H -0.000150 0.000009 -0.000145 -0.004138 0.600988 0.001301 12 H -0.004139 -0.000145 0.000009 -0.000150 0.001301 0.600982 13 H 0.002230 -0.000180 0.000013 -0.000053 -0.009109 -0.037875 14 H -0.000053 0.000013 -0.000180 0.002230 -0.037877 -0.009108 13 14 1 C -0.041572 0.001169 2 C -0.006248 0.003188 3 C 0.003187 -0.006252 4 C 0.001169 -0.041568 5 C -0.035407 0.360155 6 C 0.360153 -0.035405 7 H 0.002230 -0.000053 8 H -0.000180 0.000013 9 H 0.000013 -0.000180 10 H -0.000053 0.002230 11 H -0.009109 -0.037877 12 H -0.037875 -0.009108 13 H 0.609688 0.006398 14 H 0.006398 0.609683 Mulliken charges: 1 1 C -0.118562 2 C -0.116575 3 C -0.116574 4 C -0.118564 5 C -0.299828 6 C -0.299831 7 H 0.124894 8 H 0.122602 9 H 0.122600 10 H 0.124894 11 H 0.139864 12 H 0.139867 13 H 0.147605 14 H 0.147607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006332 2 C 0.006026 3 C 0.006027 4 C 0.006330 5 C -0.012357 6 C -0.012359 Electronic spatial extent (au): = 510.9035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4275 Y= -0.0001 Z= 0.0003 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7566 ZZ= -38.5359 XY= -0.0001 XZ= 0.0004 YZ= 0.4006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0652 ZZ= -2.7141 XY= -0.0001 XZ= 0.0004 YZ= 0.4006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6536 YYY= -0.0003 ZZZ= 0.0006 XYY= -0.6962 XXY= 0.0002 XXZ= 0.0013 XZZ= -2.9734 YZZ= -0.0001 YYZ= 0.0006 XYZ= 0.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9708 YYYY= -298.6405 ZZZZ= -58.1464 XXXY= -0.0005 XXXZ= 0.0022 YYYX= -0.0011 YYYZ= 3.7667 ZZZX= 0.0006 ZZZY= -1.5731 XXYY= -104.0384 XXZZ= -65.0885 YYZZ= -66.6054 XXYZ= 2.9562 YYXZ= 0.0010 ZZXY= 0.0004 N-N= 2.183739478052D+02 E-N=-9.765326192214D+02 KE= 2.310712982373D+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 -0.001468021 0.004593822 -0.003887547 2 6 0.001083003 -0.000067987 -0.001543841 3 6 0.001081095 0.000065601 0.001526489 4 6 -0.001469733 -0.004594677 0.003877865 5 6 0.008395355 -0.000082435 -0.004626982 6 6 0.008395354 0.000081676 0.004638438 7 1 -0.004406107 0.001354431 0.000327451 8 1 0.001291862 0.003303948 0.000444345 9 1 0.001293422 -0.003302285 -0.000428985 10 1 -0.004406603 -0.001353200 -0.000328330 11 1 -0.004447591 0.002302209 -0.004579910 12 1 -0.004449883 -0.002300213 0.004580036 13 1 -0.000444694 -0.000076273 -0.005045493 14 1 -0.000447461 0.000075384 0.005046466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395355 RMS 0.003378371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006623475 RMS 0.002402590 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 --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09485 0.09547 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21199 0.21999 0.27767 0.31021 0.31650 Eigenvalues --- 0.32385 0.32385 0.32887 0.32888 0.35140 Eigenvalues --- 0.35140 0.35178 0.35178 0.35488 0.53762 Eigenvalues --- 0.55627 RFO step: Lambda=-2.17054594D-03 EMin= 5.33468475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483895 RMS(Int)= 0.00052524 Iteration 2 RMS(Cart)= 0.00054545 RMS(Int)= 0.00025755 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53387 R2 2.83803 0.00594 0.00000 0.01762 0.01761 2.85564 R3 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 R4 2.76788 0.00396 0.00000 0.01208 0.01216 2.78004 R5 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R6 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53387 R7 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R8 2.83803 0.00594 0.00000 0.01762 0.01761 2.85564 R9 2.05388 0.00118 0.00000 0.00333 0.00333 2.05720 R10 2.91133 0.00333 0.00000 0.01030 0.01012 2.92145 R11 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07249 R12 2.10146 -0.00499 0.00000 -0.01531 -0.01531 2.08615 R13 2.09249 -0.00662 0.00000 -0.02001 -0.02001 2.07249 R14 2.10146 -0.00499 0.00000 -0.01530 -0.01530 2.08616 A1 2.12769 -0.00196 0.00000 -0.01436 -0.01465 2.11304 A2 2.13629 -0.00352 0.00000 -0.02114 -0.02129 2.11499 A3 2.01877 0.00546 0.00000 0.03440 0.03416 2.05294 A4 2.10502 0.00167 0.00000 0.00534 0.00522 2.11024 A5 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A6 2.04186 0.00276 0.00000 0.01954 0.01939 2.06125 A7 2.10502 0.00167 0.00000 0.00534 0.00522 2.11024 A8 2.04186 0.00276 0.00000 0.01953 0.01939 2.06125 A9 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11136 A10 2.12769 -0.00196 0.00000 -0.01435 -0.01464 2.11304 A11 2.13629 -0.00352 0.00000 -0.02114 -0.02129 2.11500 A12 2.01877 0.00546 0.00000 0.03440 0.03417 2.05294 A13 1.97866 0.00001 0.00000 -0.00629 -0.00682 1.97184 A14 1.92574 -0.00070 0.00000 -0.00307 -0.00306 1.92267 A15 1.88454 0.00055 0.00000 0.00733 0.00768 1.89222 A16 1.90964 0.00067 0.00000 0.00589 0.00619 1.91583 A17 1.91224 0.00015 0.00000 0.00595 0.00594 1.91817 A18 1.84832 -0.00073 0.00000 -0.01003 -0.01010 1.83822 A19 1.97867 0.00001 0.00000 -0.00630 -0.00683 1.97184 A20 1.92574 -0.00070 0.00000 -0.00310 -0.00309 1.92265 A21 1.88453 0.00056 0.00000 0.00737 0.00772 1.89225 A22 1.90963 0.00067 0.00000 0.00589 0.00620 1.91583 A23 1.91223 0.00015 0.00000 0.00595 0.00594 1.91817 A24 1.84832 -0.00073 0.00000 -0.01003 -0.01010 1.83822 D1 -0.02727 0.00014 0.00000 0.00084 0.00096 -0.02631 D2 3.11707 -0.00058 0.00000 -0.03059 -0.02998 3.08709 D3 -3.13564 0.00080 0.00000 0.04162 0.04086 -3.09478 D4 0.00870 0.00008 0.00000 0.01019 0.00992 0.01862 D5 0.40842 0.00058 0.00000 0.03991 0.03985 0.44827 D6 2.55719 0.00093 0.00000 0.04071 0.04069 2.59788 D7 -1.71355 -0.00001 0.00000 0.03124 0.03132 -1.68223 D8 -2.76430 -0.00019 0.00000 0.00078 0.00037 -2.76393 D9 -0.61553 0.00016 0.00000 0.00157 0.00121 -0.61432 D10 1.39693 -0.00078 0.00000 -0.00789 -0.00817 1.38876 D11 -0.18583 -0.00064 0.00000 -0.02410 -0.02437 -0.21020 D12 2.95348 0.00002 0.00000 0.00528 0.00530 2.95878 D13 2.95317 0.00003 0.00000 0.00561 0.00563 2.95880 D14 -0.19071 0.00069 0.00000 0.03499 0.03531 -0.15540 D15 -0.02737 0.00014 0.00000 0.00098 0.00110 -0.02627 D16 -3.13558 0.00080 0.00000 0.04152 0.04076 -3.09481 D17 3.11663 -0.00057 0.00000 -0.03009 -0.02949 3.08714 D18 0.00843 0.00009 0.00000 0.01045 0.01017 0.01860 D19 0.40851 0.00058 0.00000 0.03978 0.03972 0.44823 D20 2.55727 0.00093 0.00000 0.04060 0.04058 2.59786 D21 -1.71346 -0.00001 0.00000 0.03113 0.03121 -1.68225 D22 -2.76435 -0.00019 0.00000 0.00087 0.00046 -2.76389 D23 -0.61560 0.00016 0.00000 0.00169 0.00132 -0.61427 D24 1.39686 -0.00078 0.00000 -0.00778 -0.00805 1.38881 D25 -0.56949 -0.00121 0.00000 -0.06013 -0.06040 -0.62990 D26 -2.72710 -0.00081 0.00000 -0.05605 -0.05618 -2.78328 D27 1.53689 -0.00039 0.00000 -0.05068 -0.05089 1.48599 D28 -2.72709 -0.00081 0.00000 -0.05610 -0.05622 -2.78331 D29 1.39849 -0.00040 0.00000 -0.05202 -0.05199 1.34649 D30 -0.62071 0.00002 0.00000 -0.04665 -0.04671 -0.66742 D31 1.53690 -0.00039 0.00000 -0.05072 -0.05094 1.48596 D32 -0.62071 0.00002 0.00000 -0.04665 -0.04671 -0.66742 D33 -2.63991 0.00044 0.00000 -0.04127 -0.04143 -2.68134 Item Value Threshold Converged? Maximum Force 0.006623 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089705 0.001800 NO RMS Displacement 0.024973 0.001200 NO Predicted change in Energy=-1.136231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116765 1.427642 -0.071373 2 6 0 -1.260933 0.729026 -0.098648 3 6 0 -1.261049 -0.728831 0.098562 4 6 0 -0.116993 -1.427631 0.071293 5 6 0 1.205870 -0.747824 -0.195990 6 6 0 1.205981 0.747627 0.195967 7 1 0 -0.115578 2.511451 -0.173640 8 1 0 -2.217360 1.226769 -0.241111 9 1 0 -2.217555 -1.226421 0.241037 10 1 0 -0.115978 -2.511438 0.173595 11 1 0 2.012707 -1.269861 0.332472 12 1 0 2.012903 1.269544 -0.332482 13 1 0 1.442756 0.854910 1.268872 14 1 0 1.442640 -0.855147 -1.268891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340869 0.000000 3 C 2.447169 1.471135 0.000000 4 C 2.858835 2.447171 1.340869 0.000000 5 C 2.549028 2.876748 2.484515 1.511141 0.000000 6 C 1.511141 2.484514 2.876743 2.549030 1.545964 7 H 1.088624 2.120024 3.447553 3.946690 3.517044 8 H 2.116994 1.087565 2.203243 3.399262 3.952159 9 H 3.399260 2.203244 1.087565 2.116992 3.484234 10 H 3.946689 3.447556 2.120025 1.088624 2.234772 11 H 3.460384 3.859809 3.326395 2.151448 1.096714 12 H 2.151432 3.326386 3.859801 3.460382 2.177086 13 H 2.134569 3.032473 3.344909 3.012807 2.184192 14 H 3.012792 3.344903 3.032461 2.134547 1.103945 6 7 8 9 10 6 C 0.000000 7 H 2.234771 0.000000 8 H 3.484233 2.464234 0.000000 9 H 3.952150 4.308358 2.500122 0.000000 10 H 3.517041 5.034877 4.308362 2.464233 0.000000 11 H 2.177084 4.368531 4.945263 4.231473 2.469424 12 H 1.096713 2.469412 4.231467 4.945254 4.368531 13 H 1.103946 2.693209 3.976780 4.334311 3.868020 14 H 2.184193 3.868022 4.334318 3.976777 2.693205 11 12 13 14 11 H 0.000000 12 H 2.625022 0.000000 13 H 2.390887 1.749664 0.000000 14 H 1.749665 2.390893 3.060153 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121051 1.428195 0.058982 2 6 0 1.265138 0.729707 0.092291 3 6 0 1.265081 -0.729802 -0.092292 4 6 0 0.120943 -1.428206 -0.058963 5 6 0 -1.201837 -0.745955 0.202440 6 6 0 -1.201777 0.746046 -0.202448 7 1 0 0.119992 2.512849 0.151863 8 1 0 2.221625 1.228553 0.230430 9 1 0 2.221526 -1.228719 -0.230465 10 1 0 0.119799 -2.512857 -0.151879 11 1 0 -2.008742 -1.272453 -0.321475 12 1 0 -2.008632 1.272613 0.321473 13 1 0 -1.438552 0.844066 -1.276238 14 1 0 -1.438607 -0.843959 1.276233 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297358 5.0253945 2.6430503 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 218.1128928422 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000002 0.000058 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) = -233.418607645 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 0.001764137 0.000965113 -0.000027500 2 6 -0.001303220 -0.002744028 0.001189142 3 6 -0.001302847 0.002743723 -0.001189071 4 6 0.001764847 -0.000965192 0.000035355 5 6 0.000710694 0.000842288 -0.000509006 6 6 0.000711499 -0.000842118 0.000504783 7 1 -0.000940564 -0.000383417 -0.000533037 8 1 0.000189571 0.000494115 -0.000202865 9 1 0.000189252 -0.000494234 0.000201451 10 1 -0.000940713 0.000383578 0.000531483 11 1 0.000365726 0.000382850 0.000023344 12 1 0.000367646 -0.000384020 -0.000023284 13 1 -0.000789364 -0.000561085 -0.000213684 14 1 -0.000786664 0.000562426 0.000212889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744028 RMS 0.000952660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058880 RMS 0.000496829 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 6.5847D-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 --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09752 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28136 0.30905 0.31012 Eigenvalues --- 0.32241 0.32385 0.32888 0.33074 0.35138 Eigenvalues --- 0.35140 0.35178 0.35194 0.37444 0.53759 Eigenvalues --- 0.56296 RFO step: Lambda=-2.38028729D-04 EMin= 5.04848158D-03 Quartic linear search produced a step of 0.10558. Iteration 1 RMS(Cart)= 0.02044040 RMS(Int)= 0.00023901 Iteration 2 RMS(Cart)= 0.00026674 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53604 R2 2.85564 0.00044 0.00186 0.00086 0.00269 2.85834 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R4 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R7 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R8 2.85564 0.00044 0.00186 0.00086 0.00269 2.85834 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R10 2.92145 -0.00141 0.00107 -0.00657 -0.00559 2.91586 R11 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R12 2.08615 -0.00043 -0.00162 -0.00125 -0.00287 2.08328 R13 2.07249 0.00010 -0.00211 0.00061 -0.00151 2.07098 R14 2.08616 -0.00043 -0.00162 -0.00126 -0.00287 2.08328 A1 2.11304 0.00010 -0.00155 -0.00219 -0.00389 2.10915 A2 2.11499 -0.00108 -0.00225 -0.00563 -0.00783 2.10716 A3 2.05294 0.00099 0.00361 0.00779 0.01143 2.06437 A4 2.11024 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A5 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10600 A6 2.06125 0.00059 0.00205 0.00426 0.00631 2.06756 A7 2.11024 -0.00006 0.00055 -0.00130 -0.00082 2.10942 A8 2.06125 0.00059 0.00205 0.00426 0.00631 2.06756 A9 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A10 2.11304 0.00010 -0.00155 -0.00219 -0.00389 2.10915 A11 2.11500 -0.00108 -0.00225 -0.00563 -0.00784 2.10716 A12 2.05294 0.00099 0.00361 0.00779 0.01143 2.06437 A13 1.97184 -0.00007 -0.00072 -0.00598 -0.00700 1.96484 A14 1.92267 0.00034 -0.00032 0.00656 0.00631 1.92899 A15 1.89222 0.00001 0.00081 -0.00155 -0.00066 1.89156 A16 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A17 1.91817 -0.00011 0.00063 -0.00212 -0.00147 1.91671 A18 1.83822 0.00028 -0.00107 0.00589 0.00478 1.84300 A19 1.97184 -0.00007 -0.00072 -0.00598 -0.00700 1.96484 A20 1.92265 0.00034 -0.00033 0.00659 0.00634 1.92899 A21 1.89225 0.00000 0.00081 -0.00159 -0.00069 1.89156 A22 1.91583 -0.00042 0.00065 -0.00197 -0.00119 1.91464 A23 1.91817 -0.00011 0.00063 -0.00212 -0.00146 1.91671 A24 1.83822 0.00028 -0.00107 0.00590 0.00479 1.84300 D1 -0.02631 -0.00010 0.00010 -0.00960 -0.00947 -0.03578 D2 3.08709 0.00011 -0.00317 -0.00006 -0.00316 3.08393 D3 -3.09478 -0.00021 0.00431 -0.00949 -0.00528 -3.10006 D4 0.01862 0.00000 0.00105 0.00005 0.00103 0.01965 D5 0.44827 0.00024 0.00421 0.02739 0.03157 0.47985 D6 2.59788 -0.00010 0.00430 0.02547 0.02973 2.62761 D7 -1.68223 0.00042 0.00331 0.03515 0.03848 -1.64375 D8 -2.76393 0.00026 0.00004 0.02675 0.02672 -2.73721 D9 -0.61432 -0.00008 0.00013 0.02483 0.02487 -0.58945 D10 1.38876 0.00044 -0.00086 0.03451 0.03363 1.42238 D11 -0.21020 0.00020 -0.00257 0.00016 -0.00242 -0.21262 D12 2.95878 0.00001 0.00056 -0.00897 -0.00841 2.95037 D13 2.95880 0.00001 0.00059 -0.00901 -0.00841 2.95039 D14 -0.15540 -0.00018 0.00373 -0.01813 -0.01440 -0.16981 D15 -0.02627 -0.00010 0.00012 -0.00967 -0.00952 -0.03580 D16 -3.09481 -0.00021 0.00430 -0.00944 -0.00524 -3.10006 D17 3.08714 0.00011 -0.00311 -0.00017 -0.00322 3.08393 D18 0.01860 0.00000 0.00107 0.00006 0.00107 0.01967 D19 0.44823 0.00024 0.00419 0.02746 0.03163 0.47986 D20 2.59786 -0.00010 0.00428 0.02552 0.02976 2.62762 D21 -1.68225 0.00042 0.00329 0.03519 0.03852 -1.64373 D22 -2.76389 0.00026 0.00005 0.02671 0.02668 -2.73721 D23 -0.61427 -0.00008 0.00014 0.02476 0.02482 -0.58945 D24 1.38881 0.00044 -0.00085 0.03444 0.03357 1.42238 D25 -0.62990 -0.00007 -0.00638 -0.03381 -0.04019 -0.67009 D26 -2.78328 -0.00015 -0.00593 -0.03665 -0.04257 -2.82585 D27 1.48599 -0.00019 -0.00537 -0.04143 -0.04683 1.43916 D28 -2.78331 -0.00014 -0.00594 -0.03661 -0.04254 -2.82585 D29 1.34649 -0.00022 -0.00549 -0.03945 -0.04492 1.30158 D30 -0.66742 -0.00027 -0.00493 -0.04423 -0.04918 -0.71660 D31 1.48596 -0.00019 -0.00538 -0.04139 -0.04679 1.43917 D32 -0.66742 -0.00027 -0.00493 -0.04423 -0.04917 -0.71659 D33 -2.68134 -0.00031 -0.00437 -0.04901 -0.05343 -2.73477 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067147 0.001800 NO RMS Displacement 0.020485 0.001200 NO Predicted change in Energy=-1.322568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112323 1.425804 -0.080656 2 6 0 -1.257876 0.727124 -0.104120 3 6 0 -1.257993 -0.726932 0.104042 4 6 0 -0.112549 -1.425791 0.080610 5 6 0 1.206494 -0.743465 -0.206467 6 6 0 1.206608 0.743271 0.206438 7 1 0 -0.118395 2.507811 -0.196758 8 1 0 -2.210657 1.228877 -0.257866 9 1 0 -2.210855 -1.228535 0.257774 10 1 0 -0.118793 -2.507797 0.196712 11 1 0 2.027327 -1.266765 0.296940 12 1 0 2.027534 1.266441 -0.296957 13 1 0 1.416119 0.831592 1.285162 14 1 0 1.416008 -0.831819 -1.285189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342012 0.000000 3 C 2.445598 1.468881 0.000000 4 C 2.856152 2.445597 1.342011 0.000000 5 C 2.541817 2.871625 2.484026 1.512566 0.000000 6 C 1.512566 2.484027 2.871627 2.541818 1.543008 7 H 1.088235 2.116092 3.442780 3.943373 3.510871 8 H 2.114992 1.087743 2.205388 3.400571 3.945845 9 H 3.400572 2.205389 1.087743 2.114991 3.482684 10 H 3.943373 3.442779 2.116091 1.088235 2.243169 11 H 3.459857 3.863807 3.334960 2.156654 1.095915 12 H 2.156657 3.334962 3.863809 3.459858 2.173020 13 H 2.134170 3.015173 3.312842 2.980528 2.179382 14 H 2.980530 3.312837 3.015169 2.134173 1.102426 6 7 8 9 10 6 C 0.000000 7 H 2.243168 0.000000 8 H 3.482685 2.452951 0.000000 9 H 3.945847 4.306422 2.510928 0.000000 10 H 3.510872 5.031018 4.306421 2.452950 0.000000 11 H 2.173020 4.369815 4.949399 4.238536 2.481137 12 H 1.095916 2.481139 4.238538 4.949401 4.369816 13 H 1.102425 2.713029 3.961348 4.295881 3.833040 14 H 2.179382 3.833041 4.295878 3.961345 2.713032 11 12 13 14 11 H 0.000000 12 H 2.601892 0.000000 13 H 2.398596 1.751005 0.000000 14 H 1.751005 2.398596 3.061640 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118366 1.426716 0.062365 2 6 0 1.263881 0.728332 0.094764 3 6 0 1.263918 -0.728271 -0.094760 4 6 0 0.118436 -1.426710 -0.062372 5 6 0 -1.200567 -0.740693 0.215956 6 6 0 -1.200606 0.740634 -0.215954 7 1 0 0.124496 2.510121 0.164602 8 1 0 2.216691 1.231961 0.242064 9 1 0 2.216751 -1.231852 -0.242065 10 1 0 0.124621 -2.510114 -0.164608 11 1 0 -2.021433 -1.270352 -0.280702 12 1 0 -2.021498 1.270251 0.280707 13 1 0 -1.410121 0.815145 -1.295719 14 1 0 -1.410076 -0.815215 1.295722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415355 5.0269226 2.6530467 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 218.2650879697 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001357 0.000000 -0.000032 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) = -233.418798450 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 0.000972488 0.000333971 0.000303562 2 6 -0.000602701 -0.001281711 0.000248596 3 6 -0.000602790 0.001282217 -0.000247631 4 6 0.000972560 -0.000334304 -0.000305363 5 6 -0.000492226 0.000201314 0.000565789 6 6 -0.000492566 -0.000201435 -0.000565663 7 1 0.000000549 -0.000165588 -0.000299506 8 1 0.000010633 -0.000048166 -0.000119531 9 1 0.000010519 0.000048246 0.000119269 10 1 0.000000773 0.000165540 0.000299864 11 1 0.000449808 -0.000178179 0.000158415 12 1 0.000449230 0.000178093 -0.000158233 13 1 -0.000337956 -0.000339226 0.000644802 14 1 -0.000338320 0.000339231 -0.000644370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282217 RMS 0.000481030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034303 RMS 0.000247557 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= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4060D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16173 0.20719 Eigenvalues --- 0.21135 0.21999 0.28052 0.31000 0.31663 Eigenvalues --- 0.32385 0.32868 0.32888 0.34534 0.35140 Eigenvalues --- 0.35146 0.35178 0.35213 0.37851 0.53722 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54938618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85840 -0.85840 Iteration 1 RMS(Cart)= 0.03205114 RMS(Int)= 0.00056467 Iteration 2 RMS(Cart)= 0.00063791 RMS(Int)= 0.00018135 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R2 2.85834 -0.00040 0.00231 -0.00238 -0.00014 2.85820 R3 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R4 2.77578 -0.00103 -0.00366 -0.00067 -0.00416 2.77162 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.53603 0.00066 0.00185 0.00105 0.00299 2.53903 R7 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R8 2.85834 -0.00040 0.00231 -0.00238 -0.00014 2.85820 R9 2.05647 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R10 2.91586 -0.00050 -0.00479 -0.00040 -0.00537 2.91049 R11 2.07098 0.00050 -0.00130 0.00150 0.00021 2.07119 R12 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R13 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R14 2.08328 0.00054 -0.00247 0.00295 0.00049 2.08377 A1 2.10915 -0.00003 -0.00334 -0.00352 -0.00726 2.10189 A2 2.10716 -0.00003 -0.00673 0.00361 -0.00291 2.10425 A3 2.06437 0.00007 0.00981 0.00012 0.01013 2.07449 A4 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A5 2.10600 0.00005 -0.00461 0.00160 -0.00292 2.10308 A6 2.06756 0.00000 0.00542 -0.00071 0.00479 2.07235 A7 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A8 2.06756 0.00000 0.00542 -0.00072 0.00479 2.07235 A9 2.10600 0.00005 -0.00460 0.00160 -0.00292 2.10308 A10 2.10915 -0.00003 -0.00334 -0.00351 -0.00726 2.10189 A11 2.10716 -0.00003 -0.00673 0.00361 -0.00291 2.10425 A12 2.06437 0.00007 0.00981 0.00012 0.01012 2.07449 A13 1.96484 0.00004 -0.00601 -0.00400 -0.01077 1.95408 A14 1.92899 0.00000 0.00542 0.00087 0.00653 1.93551 A15 1.89156 0.00004 -0.00057 -0.00024 -0.00067 1.89089 A16 1.91464 -0.00007 -0.00102 0.00308 0.00237 1.91701 A17 1.91671 -0.00017 -0.00126 -0.00166 -0.00284 1.91387 A18 1.84300 0.00017 0.00411 0.00229 0.00629 1.84929 A19 1.96484 0.00004 -0.00601 -0.00401 -0.01077 1.95408 A20 1.92899 0.00000 0.00544 0.00085 0.00652 1.93551 A21 1.89156 0.00004 -0.00059 -0.00021 -0.00067 1.89089 A22 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A23 1.91671 -0.00017 -0.00126 -0.00166 -0.00283 1.91387 A24 1.84300 0.00017 0.00411 0.00228 0.00629 1.84929 D1 -0.03578 0.00006 -0.00813 0.00720 -0.00091 -0.03669 D2 3.08393 0.00007 -0.00271 0.00037 -0.00230 3.08163 D3 -3.10006 -0.00002 -0.00453 0.00397 -0.00063 -3.10069 D4 0.01965 -0.00002 0.00089 -0.00286 -0.00201 0.01764 D5 0.47985 0.00007 0.02710 0.01552 0.04252 0.52237 D6 2.62761 0.00000 0.02552 0.01728 0.04266 2.67027 D7 -1.64375 0.00023 0.03303 0.02036 0.05341 -1.59034 D8 -2.73721 0.00014 0.02294 0.01883 0.04169 -2.69552 D9 -0.58945 0.00008 0.02135 0.02059 0.04183 -0.54762 D10 1.42238 0.00031 0.02886 0.02366 0.05258 1.47496 D11 -0.21262 -0.00007 -0.00208 -0.02011 -0.02210 -0.23472 D12 2.95037 -0.00008 -0.00722 -0.01347 -0.02066 2.92972 D13 2.95039 -0.00008 -0.00722 -0.01345 -0.02065 2.92974 D14 -0.16981 -0.00009 -0.01236 -0.00681 -0.01920 -0.18901 D15 -0.03580 0.00006 -0.00818 0.00728 -0.00089 -0.03668 D16 -3.10006 -0.00002 -0.00450 0.00394 -0.00063 -3.10069 D17 3.08393 0.00007 -0.00276 0.00046 -0.00226 3.08167 D18 0.01967 -0.00002 0.00092 -0.00288 -0.00201 0.01766 D19 0.47986 0.00007 0.02715 0.01545 0.04249 0.52236 D20 2.62762 0.00000 0.02555 0.01723 0.04264 2.67026 D21 -1.64373 0.00023 0.03306 0.02030 0.05338 -1.59035 D22 -2.73721 0.00014 0.02290 0.01886 0.04170 -2.69551 D23 -0.58945 0.00008 0.02130 0.02064 0.04184 -0.54762 D24 1.42238 0.00031 0.02882 0.02372 0.05258 1.47496 D25 -0.67009 -0.00012 -0.03450 -0.02678 -0.06123 -0.73132 D26 -2.82585 -0.00010 -0.03654 -0.02732 -0.06380 -2.88965 D27 1.43916 -0.00017 -0.04020 -0.03089 -0.07112 1.36804 D28 -2.82585 -0.00010 -0.03651 -0.02735 -0.06380 -2.88965 D29 1.30158 -0.00007 -0.03856 -0.02789 -0.06637 1.23521 D30 -0.71660 -0.00014 -0.04221 -0.03146 -0.07369 -0.79029 D31 1.43917 -0.00017 -0.04017 -0.03092 -0.07113 1.36804 D32 -0.71659 -0.00014 -0.04221 -0.03147 -0.07369 -0.79029 D33 -2.73477 -0.00021 -0.04587 -0.03504 -0.08101 -2.81578 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105922 0.001800 NO RMS Displacement 0.032175 0.001200 NO Predicted change in Energy=-9.280923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105319 1.423713 -0.093500 2 6 0 -1.252099 0.724014 -0.117206 3 6 0 -1.252215 -0.723822 0.117126 4 6 0 -0.105545 -1.423703 0.093437 5 6 0 1.204526 -0.737213 -0.222925 6 6 0 1.204636 0.737017 0.222896 7 1 0 -0.112857 2.503007 -0.230018 8 1 0 -2.201627 1.225996 -0.289611 9 1 0 -2.201823 -1.225649 0.289541 10 1 0 -0.113256 -2.502995 0.229956 11 1 0 2.045012 -1.266100 0.240897 12 1 0 2.045218 1.265771 -0.240905 13 1 0 1.373043 0.795447 1.311075 14 1 0 1.372954 -0.795665 -1.311100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343594 0.000000 3 C 2.443694 1.466677 0.000000 4 C 2.853546 2.443695 1.343594 0.000000 5 C 2.530226 2.860309 2.480199 1.512494 0.000000 6 C 1.512494 2.480198 2.860307 2.530226 1.540165 7 H 1.087919 2.115517 3.439632 3.940016 3.497795 8 H 2.114724 1.087802 2.206493 3.400175 3.931986 9 H 3.400172 2.206492 1.087802 2.114725 3.479138 10 H 3.940016 3.439633 2.115518 1.087919 2.249363 11 H 3.459890 3.867782 3.343814 2.161361 1.096025 12 H 2.161361 3.343815 3.867781 3.459889 2.172333 13 H 2.133801 2.989392 3.259705 2.931466 2.174994 14 H 2.931464 3.259711 2.989399 2.133803 1.102683 6 7 8 9 10 6 C 0.000000 7 H 2.249364 0.000000 8 H 3.479136 2.448931 0.000000 9 H 3.931979 4.305415 2.519124 0.000000 10 H 3.497794 5.027090 4.305418 2.448933 0.000000 11 H 2.172334 4.368561 4.952366 4.247306 2.487599 12 H 1.096025 2.487601 4.247310 4.952363 4.368559 13 H 1.102683 2.738363 3.940284 4.231788 3.775926 14 H 2.174992 3.775925 4.231806 3.940301 2.738366 11 12 13 14 11 H 0.000000 12 H 2.577305 0.000000 13 H 2.418015 1.755467 0.000000 14 H 1.755467 2.418010 3.067155 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113901 1.425262 0.065562 2 6 0 1.260603 0.726034 0.102962 3 6 0 1.260555 -0.726116 -0.102960 4 6 0 0.113807 -1.425270 -0.065555 5 6 0 -1.196184 -0.732567 0.237307 6 6 0 -1.196134 0.732645 -0.237310 7 1 0 0.121560 2.507022 0.180908 8 1 0 2.210188 1.231191 0.265493 9 1 0 2.210105 -1.231331 -0.265517 10 1 0 0.121396 -2.507030 -0.180903 11 1 0 -2.036734 -1.270346 -0.216058 12 1 0 -2.036653 1.270477 0.216049 13 1 0 -1.364546 0.769764 -1.326424 14 1 0 -1.364608 -0.769671 1.326419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529755 5.0397271 2.6714182 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 218.5271454098 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002198 0.000000 0.000029 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) = -233.418898316 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 -0.000404675 -0.000267321 0.000305362 2 6 0.000204214 0.000502243 0.000100136 3 6 0.000204566 -0.000502322 -0.000098750 4 6 -0.000404928 0.000267847 -0.000304824 5 6 -0.000403881 -0.000128576 0.000859472 6 6 -0.000403720 0.000128579 -0.000859979 7 1 0.000469959 -0.000028559 -0.000110205 8 1 -0.000149076 -0.000381784 -0.000095510 9 1 -0.000149071 0.000381493 0.000094230 10 1 0.000469902 0.000028450 0.000110368 11 1 0.000154095 -0.000229148 0.000065148 12 1 0.000154385 0.000229323 -0.000065198 13 1 0.000129082 -0.000195538 0.000523773 14 1 0.000129149 0.000195313 -0.000524023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859979 RMS 0.000336071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525832 RMS 0.000192246 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= -9.99D-05 DEPred=-9.28D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0917D-01 8.0451D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.05D-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 --- 0.05992 0.09110 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17856 0.20517 Eigenvalues --- 0.21004 0.21999 0.27902 0.30977 0.31596 Eigenvalues --- 0.32385 0.32888 0.32920 0.35089 0.35140 Eigenvalues --- 0.35178 0.35184 0.35455 0.37400 0.53663 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.73837280D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19847 -0.49551 0.29703 Iteration 1 RMS(Cart)= 0.00254676 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00004295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R2 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.77162 0.00007 0.00044 -0.00012 0.00027 2.77189 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.91049 -0.00015 0.00059 -0.00132 -0.00068 2.90981 R11 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R12 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R13 2.07119 0.00026 0.00049 0.00000 0.00048 2.07167 R14 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 A1 2.10189 0.00001 -0.00029 0.00034 0.00015 2.10203 A2 2.10425 0.00045 0.00175 0.00101 0.00271 2.10696 A3 2.07449 -0.00046 -0.00139 -0.00104 -0.00248 2.07201 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A6 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A7 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A8 2.07235 -0.00039 -0.00092 -0.00133 -0.00227 2.07008 A9 2.10308 0.00043 0.00101 0.00160 0.00260 2.10568 A10 2.10189 0.00001 -0.00028 0.00034 0.00014 2.10203 A11 2.10425 0.00045 0.00175 0.00101 0.00271 2.10696 A12 2.07449 -0.00046 -0.00139 -0.00104 -0.00248 2.07201 A13 1.95408 0.00005 -0.00006 -0.00012 0.00000 1.95407 A14 1.93551 -0.00006 -0.00058 0.00046 -0.00018 1.93533 A15 1.89089 0.00009 0.00006 0.00110 0.00113 1.89202 A16 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A17 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A18 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84929 A19 1.95408 0.00005 -0.00006 -0.00012 0.00000 1.95407 A20 1.93551 -0.00006 -0.00059 0.00047 -0.00018 1.93534 A21 1.89089 0.00009 0.00007 0.00108 0.00113 1.89202 A22 1.91701 0.00008 0.00082 0.00045 0.00120 1.91821 A23 1.91387 -0.00018 -0.00013 -0.00205 -0.00221 1.91167 A24 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 D1 -0.03669 0.00003 0.00263 -0.00147 0.00115 -0.03554 D2 3.08163 0.00007 0.00048 0.00405 0.00453 3.08616 D3 -3.10069 -0.00001 0.00144 -0.00615 -0.00470 -3.10538 D4 0.01764 0.00002 -0.00071 -0.00063 -0.00132 0.01632 D5 0.52237 -0.00006 -0.00094 0.00067 -0.00025 0.52212 D6 2.67027 0.00004 -0.00036 0.00151 0.00118 2.67144 D7 -1.59034 0.00008 -0.00083 0.00259 0.00175 -1.58859 D8 -2.69552 0.00003 0.00034 0.00536 0.00571 -2.68981 D9 -0.54762 0.00013 0.00091 0.00620 0.00714 -0.54048 D10 1.47496 0.00017 0.00045 0.00728 0.00771 1.48267 D11 -0.23472 -0.00002 -0.00367 0.00210 -0.00159 -0.23631 D12 2.92972 -0.00006 -0.00160 -0.00333 -0.00494 2.92478 D13 2.92974 -0.00006 -0.00160 -0.00336 -0.00497 2.92477 D14 -0.18901 -0.00010 0.00047 -0.00880 -0.00832 -0.19732 D15 -0.03668 0.00003 0.00265 -0.00152 0.00113 -0.03555 D16 -3.10069 -0.00001 0.00143 -0.00613 -0.00469 -3.10538 D17 3.08167 0.00006 0.00051 0.00397 0.00448 3.08614 D18 0.01766 0.00002 -0.00072 -0.00064 -0.00134 0.01632 D19 0.52236 -0.00006 -0.00096 0.00072 -0.00023 0.52213 D20 2.67026 0.00004 -0.00038 0.00154 0.00119 2.67145 D21 -1.59035 0.00008 -0.00085 0.00262 0.00176 -1.58859 D22 -2.69551 0.00003 0.00035 0.00534 0.00570 -2.68982 D23 -0.54762 0.00012 0.00093 0.00616 0.00712 -0.54049 D24 1.47496 0.00017 0.00046 0.00724 0.00769 1.48266 D25 -0.73132 0.00003 -0.00022 0.00003 -0.00021 -0.73153 D26 -2.88965 0.00002 -0.00002 -0.00081 -0.00085 -2.89050 D27 1.36804 0.00005 -0.00021 -0.00007 -0.00028 1.36776 D28 -2.88965 0.00002 -0.00003 -0.00080 -0.00085 -2.89050 D29 1.23521 0.00000 0.00017 -0.00164 -0.00149 1.23372 D30 -0.79029 0.00004 -0.00002 -0.00090 -0.00092 -0.79120 D31 1.36804 0.00005 -0.00022 -0.00006 -0.00027 1.36777 D32 -0.79029 0.00004 -0.00002 -0.00090 -0.00092 -0.79120 D33 -2.81578 0.00007 -0.00021 -0.00016 -0.00034 -2.81612 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007212 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-7.221353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105692 1.423582 -0.092282 2 6 0 -1.252450 0.724106 -0.117087 3 6 0 -1.252567 -0.723914 0.117016 4 6 0 -0.105917 -1.423569 0.092237 5 6 0 1.203936 -0.736828 -0.223574 6 6 0 1.204050 0.736634 0.223544 7 1 0 -0.109599 2.502382 -0.232636 8 1 0 -2.202740 1.223314 -0.293082 9 1 0 -2.202939 -1.222974 0.292986 10 1 0 -0.109998 -2.502369 0.232584 11 1 0 2.044699 -1.267209 0.238642 12 1 0 2.044906 1.266881 -0.238658 13 1 0 1.372530 0.791630 1.312629 14 1 0 1.372427 -0.791850 -1.312656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343480 0.000000 3 C 2.443536 1.466822 0.000000 4 C 2.853124 2.443535 1.343479 0.000000 5 C 2.529770 2.859983 2.480035 1.512305 0.000000 6 C 1.512305 2.480036 2.859985 2.529770 1.539807 7 H 1.087899 2.117008 3.440584 3.939372 3.495417 8 H 2.116138 1.087765 2.205154 3.398695 3.930958 9 H 3.398696 2.205155 1.087765 2.116138 3.479938 10 H 3.939372 3.440583 2.117008 1.087899 2.247585 11 H 3.460354 3.868213 3.343939 2.161257 1.096280 12 H 2.161261 3.343941 3.868216 3.460355 2.173087 13 H 2.135012 2.989844 3.258451 2.929551 2.173598 14 H 2.929555 3.258450 2.989845 2.135017 1.103412 6 7 8 9 10 6 C 0.000000 7 H 2.247585 0.000000 8 H 3.479939 2.453753 0.000000 9 H 3.930961 4.305418 2.515511 0.000000 10 H 3.495418 5.026327 4.305416 2.453753 0.000000 11 H 2.173087 4.367256 4.952391 4.248216 2.483622 12 H 1.096280 2.483624 4.248217 4.952394 4.367256 13 H 1.103411 2.740661 3.942996 4.228744 3.770254 14 H 2.173598 3.770254 4.228739 3.942993 2.740662 11 12 13 14 11 H 0.000000 12 H 2.578649 0.000000 13 H 2.417453 1.756258 0.000000 14 H 1.756258 2.417452 3.065866 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113897 1.425109 0.064439 2 6 0 1.260616 0.726185 0.102891 3 6 0 1.260648 -0.726131 -0.102890 4 6 0 0.113959 -1.425103 -0.064445 5 6 0 -1.195853 -0.732251 0.237904 6 6 0 -1.195886 0.732199 -0.237902 7 1 0 0.117868 2.506443 0.183699 8 1 0 2.210936 1.228680 0.269097 9 1 0 2.210990 -1.228586 -0.269087 10 1 0 0.117977 -2.506438 -0.183698 11 1 0 -2.036650 -1.271509 -0.213860 12 1 0 -2.036708 1.271419 0.213863 13 1 0 -1.364372 0.765926 -1.327852 14 1 0 -1.364338 -0.765985 1.327855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545940 5.0394479 2.6722040 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 218.5390831037 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000000 -0.000027 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) = -233.418910087 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 -0.000188782 -0.000105161 0.000033428 2 6 0.000162708 0.000290757 -0.000132987 3 6 0.000162397 -0.000290464 0.000133020 4 6 -0.000188721 0.000104939 -0.000035320 5 6 -0.000105505 0.000005760 0.000040076 6 6 -0.000105859 -0.000005842 -0.000039235 7 1 0.000149383 -0.000003211 0.000011503 8 1 -0.000052011 -0.000111149 -0.000009583 9 1 -0.000051979 0.000111250 0.000009949 10 1 0.000149487 0.000003181 -0.000011159 11 1 0.000018904 -0.000077816 0.000017376 12 1 0.000018390 0.000077979 -0.000017360 13 1 0.000016073 0.000015309 0.000134008 14 1 0.000015514 -0.000015532 -0.000133715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290757 RMS 0.000109533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152036 RMS 0.000064357 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= -1.18D-05 DEPred=-7.22D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3530D+00 7.2432D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04208 0.05462 Eigenvalues --- 0.06007 0.09207 0.09330 0.09682 0.12029 Eigenvalues --- 0.12766 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30976 0.31629 Eigenvalues --- 0.32385 0.32410 0.32888 0.33341 0.35140 Eigenvalues --- 0.35141 0.35178 0.35215 0.37298 0.53662 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.29442126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13265 0.02280 -0.33455 0.17910 Iteration 1 RMS(Cart)= 0.00226225 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002038 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 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R3 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R4 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R7 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R8 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R9 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R10 2.90981 0.00005 0.00008 -0.00020 -0.00011 2.90971 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R13 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R14 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 A1 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A2 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A3 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A6 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A7 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A8 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A9 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A10 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A11 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A13 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A15 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A16 1.91821 0.00003 0.00074 -0.00018 0.00053 1.91875 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A20 1.93534 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A21 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A22 1.91821 0.00004 0.00074 -0.00018 0.00053 1.91875 A23 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -0.03554 0.00003 0.00171 0.00005 0.00175 -0.03379 D2 3.08616 0.00000 0.00081 0.00027 0.00107 3.08723 D3 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10517 D4 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D5 0.52212 0.00001 0.00092 0.00101 0.00194 0.52405 D6 2.67144 0.00002 0.00146 0.00036 0.00184 2.67328 D7 -1.58859 -0.00001 0.00164 0.00039 0.00203 -1.58657 D8 -2.68981 0.00002 0.00245 0.00108 0.00353 -2.68628 D9 -0.54048 0.00003 0.00299 0.00043 0.00343 -0.53705 D10 1.48267 0.00000 0.00317 0.00046 0.00362 1.48629 D11 -0.23631 -0.00007 -0.00321 -0.00062 -0.00385 -0.24016 D12 2.92478 -0.00004 -0.00236 -0.00085 -0.00322 2.92156 D13 2.92477 -0.00004 -0.00236 -0.00085 -0.00321 2.92156 D14 -0.19732 -0.00001 -0.00151 -0.00107 -0.00258 -0.19990 D15 -0.03555 0.00003 0.00172 0.00005 0.00176 -0.03379 D16 -3.10538 0.00003 0.00022 -0.00001 0.00021 -3.10517 D17 3.08614 0.00000 0.00082 0.00027 0.00109 3.08723 D18 0.01632 0.00000 -0.00068 0.00021 -0.00046 0.01586 D19 0.52213 0.00001 0.00091 0.00101 0.00192 0.52405 D20 2.67145 0.00002 0.00146 0.00036 0.00183 2.67328 D21 -1.58859 -0.00001 0.00163 0.00039 0.00202 -1.58657 D22 -2.68982 0.00002 0.00246 0.00108 0.00354 -2.68628 D23 -0.54049 0.00003 0.00300 0.00043 0.00344 -0.53705 D24 1.48266 0.00000 0.00318 0.00046 0.00363 1.48629 D25 -0.73153 -0.00005 -0.00235 -0.00139 -0.00375 -0.73528 D26 -2.89050 -0.00001 -0.00241 -0.00073 -0.00314 -2.89365 D27 1.36776 -0.00003 -0.00271 -0.00091 -0.00362 1.36415 D28 -2.89050 -0.00001 -0.00241 -0.00073 -0.00315 -2.89365 D29 1.23372 0.00003 -0.00247 -0.00006 -0.00254 1.23118 D30 -0.79120 0.00001 -0.00277 -0.00025 -0.00301 -0.79422 D31 1.36777 -0.00003 -0.00271 -0.00091 -0.00362 1.36415 D32 -0.79120 0.00001 -0.00277 -0.00025 -0.00301 -0.79422 D33 -2.81612 -0.00001 -0.00307 -0.00043 -0.00349 -2.81961 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006556 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-1.728226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105495 1.423480 -0.092539 2 6 0 -1.252098 0.724029 -0.118376 3 6 0 -1.252214 -0.723836 0.118304 4 6 0 -0.105721 -1.423468 0.092487 5 6 0 1.203449 -0.736408 -0.224857 6 6 0 1.203561 0.736214 0.224828 7 1 0 -0.107585 2.502070 -0.234389 8 1 0 -2.202756 1.221819 -0.296352 9 1 0 -2.202953 -1.221476 0.296262 10 1 0 -0.107983 -2.502058 0.234336 11 1 0 2.044878 -1.267822 0.235175 12 1 0 2.045082 1.267495 -0.235189 13 1 0 1.370292 0.789272 1.314572 14 1 0 1.370191 -0.789493 -1.314598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343354 0.000000 3 C 2.443437 1.467082 0.000000 4 C 2.852954 2.443437 1.343354 0.000000 5 C 2.529023 2.859007 2.479556 1.512178 0.000000 6 C 1.512178 2.479556 2.859007 2.529023 1.539751 7 H 1.087880 2.117735 3.441081 3.939124 3.493800 8 H 2.116769 1.087759 2.204777 3.397983 3.929630 9 H 3.397984 2.204777 1.087759 2.116769 3.480004 10 H 3.939124 3.441081 2.117735 1.087880 2.246827 11 H 3.460434 3.868142 3.343710 2.160940 1.096373 12 H 2.160940 3.343710 3.868142 3.460434 2.173495 13 H 2.135446 2.989069 3.255472 2.927170 2.173794 14 H 2.927170 3.255472 2.989069 2.135446 1.103701 6 7 8 9 10 6 C 0.000000 7 H 2.246827 0.000000 8 H 3.480004 2.456139 0.000000 9 H 3.929630 4.305456 2.514137 0.000000 10 H 3.493800 5.026032 4.305456 2.456140 0.000000 11 H 2.173495 4.366426 4.952093 4.248524 2.481562 12 H 1.096373 2.481562 4.248523 4.952093 4.366426 13 H 1.103701 2.741729 3.943202 4.224707 3.766306 14 H 2.173794 3.766306 4.224707 3.943202 2.741729 11 12 13 14 11 H 0.000000 12 H 2.578580 0.000000 13 H 2.419050 1.756644 0.000000 14 H 1.756644 2.419050 3.066763 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113747 1.425029 0.064250 2 6 0 1.260295 0.726137 0.103953 3 6 0 1.260293 -0.726139 -0.103953 4 6 0 0.113744 -1.425029 -0.064250 5 6 0 -1.195368 -0.731704 0.239408 6 6 0 -1.195366 0.731706 -0.239408 7 1 0 0.115924 2.506221 0.184671 8 1 0 2.210993 1.227284 0.272009 9 1 0 2.210991 -1.227288 -0.272009 10 1 0 0.115920 -2.506221 -0.184671 11 1 0 -2.036844 -1.272074 -0.209983 12 1 0 -2.036841 1.272077 0.209983 13 1 0 -1.362104 0.763145 -1.329989 14 1 0 -1.362105 -0.763142 1.329989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548304 5.0408580 2.6736265 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 218.5574638721 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000011 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000053630 0.000003591 -0.000023819 2 6 0.000030107 0.000092268 -0.000010063 3 6 0.000030124 -0.000092301 0.000010001 4 6 -0.000053655 -0.000003584 0.000023863 5 6 0.000044903 0.000043995 -0.000053688 6 6 0.000044926 -0.000043973 0.000053680 7 1 0.000000081 0.000007532 0.000005790 8 1 -0.000004134 -0.000007449 -0.000002036 9 1 -0.000004126 0.000007451 0.000002068 10 1 0.000000064 -0.000007526 -0.000005793 11 1 -0.000006981 -0.000006478 -0.000005938 12 1 -0.000006981 0.000006466 0.000005929 13 1 -0.000010359 -0.000001068 -0.000034001 14 1 -0.000010339 0.000001077 0.000034005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092301 RMS 0.000031903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070968 RMS 0.000014042 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= -1.72D-06 DEPred=-1.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3530D+00 4.8400D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326266 trying DSYEV. Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09583 0.12025 Eigenvalues --- 0.12285 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30974 0.31660 Eigenvalues --- 0.32385 0.32888 0.32981 0.33238 0.35139 Eigenvalues --- 0.35140 0.35178 0.35216 0.38157 0.53657 Eigenvalues --- 0.55709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.68646178D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25397 -0.28526 0.01603 0.05084 -0.03558 Iteration 1 RMS(Cart)= 0.00077834 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000657 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 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R9 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 A1 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A2 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A3 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A7 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A8 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A9 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A11 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A14 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A15 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A16 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A21 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A22 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A23 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -0.03379 0.00000 0.00008 -0.00005 0.00004 -0.03376 D2 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D3 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D4 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D5 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D6 2.67328 0.00001 0.00084 0.00023 0.00106 2.67434 D7 -1.58657 0.00000 0.00101 0.00020 0.00121 -1.58536 D8 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D9 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D10 1.48629 0.00000 0.00107 0.00005 0.00113 1.48742 D11 -0.24016 0.00000 -0.00068 0.00005 -0.00063 -0.24079 D12 2.92156 0.00000 -0.00065 -0.00001 -0.00065 2.92091 D13 2.92156 0.00000 -0.00065 -0.00001 -0.00065 2.92091 D14 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 D15 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D16 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D17 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D18 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D19 0.52405 0.00000 0.00097 0.00008 0.00105 0.52510 D20 2.67328 0.00001 0.00084 0.00023 0.00106 2.67434 D21 -1.58657 0.00000 0.00101 0.00020 0.00121 -1.58536 D22 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D23 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D24 1.48629 0.00000 0.00107 0.00005 0.00113 1.48742 D25 -0.73528 -0.00001 -0.00144 -0.00011 -0.00155 -0.73683 D26 -2.89365 0.00000 -0.00131 -0.00017 -0.00148 -2.89512 D27 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36246 D28 -2.89365 0.00000 -0.00131 -0.00017 -0.00148 -2.89512 D29 1.23118 0.00000 -0.00118 -0.00023 -0.00141 1.22977 D30 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D31 1.36415 -0.00001 -0.00149 -0.00019 -0.00168 1.36246 D32 -0.79422 0.00000 -0.00136 -0.00025 -0.00161 -0.79583 D33 -2.81961 0.00000 -0.00154 -0.00027 -0.00182 -2.82143 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-5.160212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105359 1.423476 -0.092864 2 6 0 -1.251946 0.724029 -0.118735 3 6 0 -1.252062 -0.723837 0.118663 4 6 0 -0.105585 -1.423464 0.092812 5 6 0 1.203400 -0.736236 -0.225276 6 6 0 1.203512 0.736041 0.225247 7 1 0 -0.107307 2.502023 -0.235105 8 1 0 -2.202605 1.221621 -0.297263 9 1 0 -2.202802 -1.221279 0.297173 10 1 0 -0.107706 -2.502010 0.235053 11 1 0 2.045199 -1.267890 0.233796 12 1 0 2.045403 1.267563 -0.233810 13 1 0 1.369304 0.788393 1.315116 14 1 0 1.369203 -0.788614 -1.315142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858750 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929282 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246967 11 H 3.460500 3.868228 3.343827 2.161007 1.096371 12 H 2.161007 3.343827 3.868228 3.460500 2.173534 13 H 2.135502 2.988481 3.254212 2.926028 2.173667 14 H 2.926028 3.254212 2.988481 2.135502 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.246967 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929282 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173534 4.366394 4.952123 4.248730 2.481542 12 H 1.096371 2.481542 4.248730 4.952123 4.366394 13 H 1.103649 2.742278 3.942839 4.223142 3.764950 14 H 2.173667 3.764950 4.223142 3.942839 2.742278 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419585 1.756669 0.000000 14 H 1.756669 2.419585 3.066792 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113662 1.425044 0.064320 2 6 0 1.260195 0.726167 0.104181 3 6 0 1.260197 -0.726163 -0.104181 4 6 0 0.113667 -1.425043 -0.064321 5 6 0 -1.195263 -0.731483 0.239955 6 6 0 -1.195265 0.731479 -0.239955 7 1 0 0.115695 2.506222 0.184940 8 1 0 2.210894 1.227159 0.272705 9 1 0 2.210898 -1.227152 -0.272704 10 1 0 0.115703 -2.506221 -0.184940 11 1 0 -2.037107 -1.272157 -0.208375 12 1 0 -2.037111 1.272150 0.208375 13 1 0 -1.361062 0.762014 -1.330652 14 1 0 -1.361060 -0.762018 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 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 218.5609492775 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000001 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 -0.000016816 0.000000029 0.000000755 2 6 0.000007869 0.000016814 -0.000001038 3 6 0.000007846 -0.000016792 0.000001013 4 6 -0.000016795 -0.000000056 -0.000000844 5 6 0.000018538 0.000010556 -0.000007258 6 6 0.000018517 -0.000010567 0.000007306 7 1 -0.000001330 -0.000000242 0.000003154 8 1 -0.000001284 -0.000001997 0.000001850 9 1 -0.000001285 0.000002008 -0.000001812 10 1 -0.000001323 0.000000244 -0.000003140 11 1 -0.000005598 0.000000656 -0.000001013 12 1 -0.000005624 -0.000000654 0.000001012 13 1 -0.000001345 0.000002037 -0.000004252 14 1 -0.000001370 -0.000002037 0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018538 RMS 0.000007603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012518 RMS 0.000003259 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= -6.60D-08 DEPred=-5.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.24D-03 DXMaxT set to 8.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09412 0.12022 Eigenvalues --- 0.12090 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28053 0.30973 0.31387 Eigenvalues --- 0.32336 0.32385 0.32888 0.33386 0.35042 Eigenvalues --- 0.35140 0.35162 0.35178 0.35465 0.53656 Eigenvalues --- 0.54566 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: 1.07425 -0.08688 0.00904 -0.00366 0.00726 Iteration 1 RMS(Cart)= 0.00021360 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 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 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A3 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A6 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A8 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A9 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A11 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A16 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A22 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A23 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A24 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 D1 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D2 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D3 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D4 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D5 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D6 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D7 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D8 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D9 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D10 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D11 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D12 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D13 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D14 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D15 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D16 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D17 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D18 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D19 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D22 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D23 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D24 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D25 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D26 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D27 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D28 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D29 1.22977 0.00000 0.00041 0.00006 0.00047 1.23024 D30 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D31 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D32 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D33 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.811185D-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) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(4,5,14) 108.4323 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9451 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.8645 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.4323 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.9451 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.5317 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9341 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -90.8342 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -153.8573 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -30.7147 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.3556 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9059 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 176.8887 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2283 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -90.8342 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.8573 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7147 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 85.2227 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2171 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -165.8784 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 78.0634 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8783 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 70.4604 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) -45.5978 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 78.0634 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) -45.5978 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -161.656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105359 1.423476 -0.092864 2 6 0 -1.251946 0.724029 -0.118735 3 6 0 -1.252062 -0.723837 0.118663 4 6 0 -0.105585 -1.423464 0.092812 5 6 0 1.203400 -0.736236 -0.225276 6 6 0 1.203512 0.736041 0.225247 7 1 0 -0.107307 2.502023 -0.235105 8 1 0 -2.202605 1.221621 -0.297263 9 1 0 -2.202802 -1.221279 0.297173 10 1 0 -0.107706 -2.502010 0.235053 11 1 0 2.045199 -1.267890 0.233796 12 1 0 2.045403 1.267563 -0.233810 13 1 0 1.369304 0.788393 1.315116 14 1 0 1.369203 -0.788614 -1.315142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858750 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929282 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246967 11 H 3.460500 3.868228 3.343827 2.161007 1.096371 12 H 2.161007 3.343827 3.868228 3.460500 2.173534 13 H 2.135502 2.988481 3.254212 2.926028 2.173667 14 H 2.926028 3.254212 2.988481 2.135502 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.246967 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929282 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173534 4.366394 4.952123 4.248730 2.481542 12 H 1.096371 2.481542 4.248730 4.952123 4.366394 13 H 1.103649 2.742278 3.942839 4.223142 3.764950 14 H 2.173667 3.764950 4.223142 3.942839 2.742278 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419585 1.756669 0.000000 14 H 1.756669 2.419585 3.066792 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113662 1.425044 0.064320 2 6 0 1.260195 0.726167 0.104181 3 6 0 1.260197 -0.726163 -0.104181 4 6 0 0.113667 -1.425043 -0.064321 5 6 0 -1.195263 -0.731483 0.239955 6 6 0 -1.195265 0.731479 -0.239955 7 1 0 0.115695 2.506222 0.184940 8 1 0 2.210894 1.227159 0.272705 9 1 0 2.210898 -1.227152 -0.272704 10 1 0 0.115703 -2.506221 -0.184940 11 1 0 -2.037107 -1.272157 -0.208375 12 1 0 -2.037111 1.272150 0.208375 13 1 0 -1.361062 0.762014 -1.330652 14 1 0 -1.361060 -0.762018 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 ********************************************************************** 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 0.08741 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 0.58233 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 1.25076 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 4.934232 0.665112 -0.032211 -0.039849 -0.028051 0.371965 2 C 0.665112 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028050 5 C -0.028051 -0.027372 -0.035436 0.371965 5.031065 0.372943 6 C 0.371965 -0.035436 -0.027372 -0.028050 0.372943 5.031065 7 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 12 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 13 H -0.041263 -0.007369 0.003809 0.001472 -0.036899 0.359874 14 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 7 8 9 10 11 12 1 C 0.361438 -0.050021 0.005827 0.000278 0.003799 -0.029602 2 C -0.035830 0.361585 -0.047882 0.005068 0.000777 0.003142 3 C 0.005068 -0.047882 0.361585 -0.035830 0.003142 0.000777 4 C 0.000278 0.005827 -0.050021 0.361438 -0.029602 0.003799 5 C 0.003777 -0.000093 0.006482 -0.051529 0.364904 -0.032908 6 C -0.051529 0.006482 -0.000093 0.003777 -0.032908 0.364904 7 H 0.600692 -0.008026 -0.000167 0.000013 -0.000140 -0.004162 8 H -0.008026 0.614979 -0.005102 -0.000167 0.000009 -0.000148 9 H -0.000167 -0.005102 0.614979 -0.008026 -0.000148 0.000009 10 H 0.000013 -0.000167 -0.008026 0.600692 -0.004162 -0.000140 11 H -0.000140 0.000009 -0.000148 -0.004162 0.599606 -0.000081 12 H -0.004162 -0.000148 0.000009 -0.000140 -0.000081 0.599606 13 H 0.002543 -0.000178 0.000007 0.000035 -0.006978 -0.037742 14 H 0.000035 0.000007 -0.000178 0.002543 -0.037742 -0.006978 13 14 1 C -0.041263 0.001472 2 C -0.007369 0.003809 3 C 0.003809 -0.007369 4 C 0.001472 -0.041263 5 C -0.036899 0.359874 6 C 0.359874 -0.036899 7 H 0.002543 0.000035 8 H -0.000178 0.000007 9 H 0.000007 -0.000178 10 H 0.000035 0.002543 11 H -0.006978 -0.037742 12 H -0.037742 -0.006978 13 H 0.606490 0.006698 14 H 0.006698 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.126011 8 H 0.122730 9 H 0.122730 10 H 0.126011 11 H 0.139524 12 H 0.139524 13 H 0.149503 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009696 6 C -0.009696 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609492775D+02 E-N=-9.769113413822D+02 KE= 2.310703020393D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|SG3415|03-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.1053594212,1.423476277,-0.092863 5863|C,-1.2519456386,0.7240294619,-0.1187349499|C,-1.2520618079,-0.723 8369755,0.1186625738|C,-0.1055853144,-1.4234643112,0.0928117779|C,1.20 34001625,-0.736235695,-0.2252765|C,1.203512232,0.7360414212,0.22524741 8|H,-0.107307404,2.5020226089,-0.235105155|H,-2.2026046753,1.221620944 5,-0.2972633582|H,-2.2028024475,-1.2212788695,0.2971732777|H,-0.107705 7735,-2.5020103867,0.235052839|H,2.0451988911,-1.2678902555,0.23379560 35|H,2.0454028688,1.2675633518,-0.2338097749|H,1.3693036986,0.78839337 05,1.3151160212|H,1.3692026296,-0.7886139423,-1.3151421869||Version=EM 64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.618e-009|RMSF=7.603e-0 06|Dipole=0.1485154,-0.0000118,0.000001|Quadrupole=1.1522419,0.8934562 ,-2.0456981,-0.0000166,0.0000011,-0.3574168|PG=C01 [X(C6H8)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:09:41 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1053594212,1.423476277,-0.0928635863 C,0,-1.2519456386,0.7240294619,-0.1187349499 C,0,-1.2520618079,-0.7238369755,0.1186625738 C,0,-0.1055853144,-1.4234643112,0.0928117779 C,0,1.2034001625,-0.736235695,-0.2252765 C,0,1.203512232,0.7360414212,0.225247418 H,0,-0.107307404,2.5020226089,-0.235105155 H,0,-2.2026046753,1.2216209445,-0.2972633582 H,0,-2.2028024475,-1.2212788695,0.2971732777 H,0,-0.1077057735,-2.5020103867,0.235052839 H,0,2.0451988911,-1.2678902555,0.2337956035 H,0,2.0454028688,1.2675633518,-0.2338097749 H,0,1.3693036986,0.7883933705,1.3151160212 H,0,1.3692026296,-0.7886139423,-1.3151421869 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) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5123 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1036 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7151 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.5487 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 108.4323 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 105.9697 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 108.4323 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.9451 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.5317 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9341 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.8888 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -177.9059 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.917 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.0857 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 153.2283 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -90.8342 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -153.8573 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -30.7147 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 85.2228 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -13.7963 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 167.3556 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 167.3556 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -11.4925 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.9342 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -177.9059 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 176.8887 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.917 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 30.0858 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 153.2283 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -90.8342 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -153.8573 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -30.7147 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 85.2227 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -42.2171 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -165.8784 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 78.0634 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -165.8783 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 70.4604 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) -45.5978 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 78.0634 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) -45.5978 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -161.656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105359 1.423476 -0.092864 2 6 0 -1.251946 0.724029 -0.118735 3 6 0 -1.252062 -0.723837 0.118663 4 6 0 -0.105585 -1.423464 0.092812 5 6 0 1.203400 -0.736236 -0.225276 6 6 0 1.203512 0.736041 0.225247 7 1 0 -0.107307 2.502023 -0.235105 8 1 0 -2.202605 1.221621 -0.297263 9 1 0 -2.202802 -1.221279 0.297173 10 1 0 -0.107706 -2.502010 0.235053 11 1 0 2.045199 -1.267890 0.233796 12 1 0 2.045403 1.267563 -0.233810 13 1 0 1.369304 0.788393 1.315116 14 1 0 1.369203 -0.788614 -1.315142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343337 0.000000 3 C 2.443486 1.467200 0.000000 4 C 2.852989 2.443486 1.343337 0.000000 5 C 2.528782 2.858749 2.479464 1.512252 0.000000 6 C 1.512252 2.479464 2.858750 2.528782 1.539666 7 H 1.087887 2.117781 3.441189 3.939160 3.493475 8 H 2.116828 1.087760 2.204843 3.397959 3.929282 9 H 3.397959 2.204843 1.087760 2.116828 3.480005 10 H 3.939160 3.441189 2.117781 1.087887 2.246967 11 H 3.460500 3.868228 3.343827 2.161007 1.096371 12 H 2.161007 3.343827 3.868228 3.460500 2.173534 13 H 2.135502 2.988481 3.254212 2.926028 2.173667 14 H 2.926028 3.254212 2.988481 2.135502 1.103649 6 7 8 9 10 6 C 0.000000 7 H 2.246967 0.000000 8 H 3.480005 2.456331 0.000000 9 H 3.929282 4.305507 2.514183 0.000000 10 H 3.493475 5.026072 4.305507 2.456331 0.000000 11 H 2.173534 4.366394 4.952123 4.248730 2.481542 12 H 1.096371 2.481542 4.248730 4.952123 4.366394 13 H 1.103649 2.742278 3.942839 4.223142 3.764950 14 H 2.173667 3.764950 4.223142 3.942839 2.742278 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419585 1.756669 0.000000 14 H 1.756669 2.419585 3.066792 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113662 1.425044 0.064320 2 6 0 1.260195 0.726167 0.104181 3 6 0 1.260197 -0.726163 -0.104181 4 6 0 0.113667 -1.425043 -0.064321 5 6 0 -1.195263 -0.731483 0.239955 6 6 0 -1.195265 0.731479 -0.239955 7 1 0 0.115695 2.506222 0.184940 8 1 0 2.210894 1.227159 0.272705 9 1 0 2.210898 -1.227152 -0.272704 10 1 0 0.115703 -2.506221 -0.184940 11 1 0 -2.037107 -1.272157 -0.208375 12 1 0 -2.037111 1.272150 0.208375 13 1 0 -1.361062 0.762014 -1.330652 14 1 0 -1.361060 -0.762018 1.330652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547718 5.0411560 2.6739996 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 218.5609492775 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\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Cyclohexadiene minimum better.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. 22 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= 4.10D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 235 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 0.08741 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 0.58233 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 1.25076 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 4.934231 0.665112 -0.032211 -0.039849 -0.028051 0.371965 2 C 0.665112 4.826546 0.435981 -0.032211 -0.027372 -0.035436 3 C -0.032211 0.435981 4.826546 0.665112 -0.035436 -0.027372 4 C -0.039849 -0.032211 0.665112 4.934232 0.371965 -0.028050 5 C -0.028051 -0.027372 -0.035436 0.371965 5.031065 0.372943 6 C 0.371965 -0.035436 -0.027372 -0.028050 0.372943 5.031065 7 H 0.361438 -0.035830 0.005068 0.000278 0.003777 -0.051529 8 H -0.050021 0.361585 -0.047882 0.005827 -0.000093 0.006482 9 H 0.005827 -0.047882 0.361585 -0.050021 0.006482 -0.000093 10 H 0.000278 0.005068 -0.035830 0.361438 -0.051529 0.003777 11 H 0.003799 0.000777 0.003142 -0.029602 0.364904 -0.032908 12 H -0.029602 0.003142 0.000777 0.003799 -0.032908 0.364904 13 H -0.041263 -0.007369 0.003809 0.001472 -0.036899 0.359874 14 H 0.001472 0.003809 -0.007369 -0.041263 0.359874 -0.036899 7 8 9 10 11 12 1 C 0.361438 -0.050021 0.005827 0.000278 0.003799 -0.029602 2 C -0.035830 0.361585 -0.047882 0.005068 0.000777 0.003142 3 C 0.005068 -0.047882 0.361585 -0.035830 0.003142 0.000777 4 C 0.000278 0.005827 -0.050021 0.361438 -0.029602 0.003799 5 C 0.003777 -0.000093 0.006482 -0.051529 0.364904 -0.032908 6 C -0.051529 0.006482 -0.000093 0.003777 -0.032908 0.364904 7 H 0.600692 -0.008026 -0.000167 0.000013 -0.000140 -0.004162 8 H -0.008026 0.614979 -0.005102 -0.000167 0.000009 -0.000148 9 H -0.000167 -0.005102 0.614979 -0.008026 -0.000148 0.000009 10 H 0.000013 -0.000167 -0.008026 0.600692 -0.004162 -0.000140 11 H -0.000140 0.000009 -0.000148 -0.004162 0.599606 -0.000081 12 H -0.004162 -0.000148 0.000009 -0.000140 -0.000081 0.599606 13 H 0.002543 -0.000178 0.000007 0.000035 -0.006978 -0.037742 14 H 0.000035 0.000007 -0.000178 0.002543 -0.037742 -0.006978 13 14 1 C -0.041263 0.001472 2 C -0.007369 0.003809 3 C 0.003809 -0.007369 4 C 0.001472 -0.041263 5 C -0.036899 0.359874 6 C 0.359874 -0.036899 7 H 0.002543 0.000035 8 H -0.000178 0.000007 9 H 0.000007 -0.000178 10 H 0.000035 0.002543 11 H -0.006978 -0.037742 12 H -0.037742 -0.006978 13 H 0.606490 0.006698 14 H 0.006698 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.115919 3 C -0.115919 4 C -0.123125 5 C -0.298724 6 C -0.298724 7 H 0.126011 8 H 0.122729 9 H 0.122729 10 H 0.126011 11 H 0.139524 12 H 0.139524 13 H 0.149503 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C 0.006810 3 C 0.006810 4 C 0.002886 5 C -0.009697 6 C -0.009697 APT charges: 1 1 C -0.029413 2 C 0.000927 3 C 0.000927 4 C -0.029413 5 C 0.103924 6 C 0.103924 7 H -0.002467 8 H 0.001357 9 H 0.001357 10 H -0.002467 11 H -0.031001 12 H -0.031001 13 H -0.043327 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.002284 3 C 0.002284 4 C -0.031880 5 C 0.029596 6 C 0.029596 Electronic spatial extent (au): = 508.2421 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609492775D+02 E-N=-9.769113399716D+02 KE= 2.310703016520D+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 --- -12.5875 -7.8227 -4.9404 0.0003 0.0007 0.0011 Low frequencies --- 189.1888 300.9962 480.9314 Diagonal vibrational polarizability: 0.9949442 1.1421452 3.9889895 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 -- 189.1888 300.9958 480.9314 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 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 2 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 3 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 4 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 5 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 6 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 7 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 8 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 9 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 10 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 11 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 12 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 13 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 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 -- 519.3755 572.5835 674.7485 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 7 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 10 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 13 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 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 -- 765.2534 781.6813 858.7740 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 2 6 0.09 0.06 0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 3 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 4 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 5 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 6 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 7 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 8 1 0.13 0.06 -0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 9 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 10 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 11 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 12 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 13 1 -0.22 0.42 -0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 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 -- 938.2286 971.2259 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 2 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 3 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 4 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 5 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 6 6 0.15 0.05 0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 7 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 8 1 -0.18 0.24 0.08 0.04 0.38 0.05 0.07 0.12 -0.51 9 1 0.18 0.24 0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 10 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 11 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 12 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 13 1 0.13 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 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 -- 989.2771 1012.6117 1053.4393 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 -0.01 0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 2 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 3 6 0.01 -0.02 0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 4 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 5 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 6 6 0.00 0.02 0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 7 1 0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 8 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 9 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 10 1 0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 11 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 12 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 0.28 0.02 0.29 13 1 0.06 0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 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 1182.5798 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 2 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 0.01 0.06 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 4 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 5 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 6 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 7 1 0.16 0.05 -0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 8 1 0.16 -0.34 0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 9 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 10 1 0.16 -0.05 0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 11 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 12 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 0.20 0.23 0.05 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 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 -- 1213.4661 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 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 7 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 10 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 13 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 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 -- 1379.4021 1418.5327 1456.0630 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 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 2 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 3 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 4 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 5 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 6 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 7 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 8 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 9 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 10 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 11 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 12 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 13 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 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 1510.5902 1659.4700 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 5 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 6 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 7 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 8 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 9 1 0.01 0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 10 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 11 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 12 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 -0.21 -0.19 -0.08 13 1 -0.42 0.24 0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 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 -- 1724.2949 2979.8661 2991.0233 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 -0.01 0.05 6 6 -0.04 0.01 0.00 0.01 0.00 0.05 0.02 -0.01 0.05 7 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 0.13 0.08 0.09 12 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 -0.13 0.08 0.09 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.68 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 -- 3075.6355 3075.9598 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 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 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 10 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 11 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 -0.02 -0.01 -0.01 12 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 0.02 -0.01 -0.01 13 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 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 -- 3173.2065 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3289 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 8 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 9 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 10 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 357.03713 358.00146 674.92202 X 1.00000 0.00001 0.00000 Y -0.00001 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: 272.20 433.07 691.95 747.26 823.82 (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 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 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 0.328043D-43 -43.484070 -100.125770 Total V=0 0.994786D+13 12.997730 29.928379 Vib (Bot) 0.110805D-55 -55.955442 -128.842166 Vib (Bot) 1 0.105820D+01 0.024567 0.056568 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459704 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526358 1.211983 Vib (V=0) 1 0.167038D+01 0.222815 0.513050 Vib (V=0) 2 0.130545D+01 0.115761 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 -0.000016844 0.000000010 0.000000755 2 6 0.000007901 0.000016808 -0.000001032 3 6 0.000007877 -0.000016786 0.000001007 4 6 -0.000016823 -0.000000038 -0.000000843 5 6 0.000018524 0.000010547 -0.000007257 6 6 0.000018502 -0.000010557 0.000007305 7 1 -0.000001327 -0.000000242 0.000003153 8 1 -0.000001285 -0.000001996 0.000001849 9 1 -0.000001286 0.000002008 -0.000001811 10 1 -0.000001320 0.000000244 -0.000003139 11 1 -0.000005593 0.000000655 -0.000001011 12 1 -0.000005619 -0.000000654 0.000001010 13 1 -0.000001340 0.000002035 -0.000004250 14 1 -0.000001365 -0.000002035 0.000004265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018524 RMS 0.000007604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012511 RMS 0.000003260 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= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018765 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A3 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A8 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A11 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A16 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A23 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D2 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D3 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D4 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D5 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D6 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D7 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D8 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D9 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D10 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D11 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D12 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D13 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D14 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D15 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D16 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D17 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D18 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D19 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D22 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D23 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D24 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D25 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D26 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D27 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D28 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D29 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D30 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D31 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D32 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D33 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.722166D-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) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5123 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8079 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7261 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7151 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.5487 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7261 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8079 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(4,5,14) 108.4323 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.9451 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.9697 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.9048 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.8645 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.4323 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.9451 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.5317 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.9697 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.9341 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 176.8888 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.9059 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.917 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 153.2283 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -90.8342 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -153.8573 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -30.7147 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -13.7963 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 167.3556 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 167.3556 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -11.4925 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -177.9059 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 176.8887 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.917 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.0858 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 153.2283 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -90.8342 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -153.8573 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -30.7147 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 85.2227 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -42.2171 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -165.8784 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 78.0634 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -165.8783 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 70.4604 -DE/DX = 0.0 ! ! D30 D(11,5,6,13) -45.5978 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 78.0634 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) -45.5978 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -161.656 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H8|SG3415|03-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.1053594212,1.423476277,-0.09286 35863|C,-1.2519456386,0.7240294619,-0.1187349499|C,-1.2520618079,-0.72 38369755,0.1186625738|C,-0.1055853144,-1.4234643112,0.0928117779|C,1.2 034001625,-0.736235695,-0.2252765|C,1.203512232,0.7360414212,0.2252474 18|H,-0.107307404,2.5020226089,-0.235105155|H,-2.2026046753,1.22162094 45,-0.2972633582|H,-2.2028024475,-1.2212788695,0.2971732777|H,-0.10770 57735,-2.5020103867,0.235052839|H,2.0451988911,-1.2678902555,0.2337956 035|H,2.0454028688,1.2675633518,-0.2338097749|H,1.3693036986,0.7883933 705,1.3151160212|H,1.3692026296,-0.7886139423,-1.3151421869||Version=E 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POINCARE Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:11:55 2017.