Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2852. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cy clohexadie_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt freq b3lyp/6-31g(d) integral=grid=ultrafine ------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 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 -0.20661 0.82645 0. C -0.20661 -0.62937 -0.16094 C -1.3569 -1.32043 -0.12933 C -2.67998 -0.64917 0.10437 C -2.67998 0.84624 -0.26531 C -1.3569 1.51751 -0.03161 H 0.75774 1.30675 0.146 H 0.75774 -1.10968 -0.30694 H -1.39032 -2.40114 -0.24006 H -3.47952 -1.1678 -0.45933 H -2.93943 0.96419 -1.34019 H -1.39031 2.59821 0.07912 H -3.47952 1.36488 0.29839 H -2.93943 -0.76712 1.17925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5019 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5404 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.112 estimate D2E/DX2 ! ! R11 R(5,6) 1.5019 estimate D2E/DX2 ! ! R12 R(5,11) 1.112 estimate D2E/DX2 ! ! R13 R(5,13) 1.1073 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6061 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9921 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4016 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6061 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9921 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4017 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9032 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4022 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6692 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3617 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3377 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9708 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4225 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.5689 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8987 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3617 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5689 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4225 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9708 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.3377 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8987 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9032 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4022 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6691 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6632 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.1987 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.199 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9392 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5687 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6537 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5768 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4917 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.5688 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.6536 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.577 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.4922 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4448 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5661 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.1338 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.3492 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.2279 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0722 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6857 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 87.9934 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.3095 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.3095 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.6303 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.0667 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 87.9935 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.3273 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.6303 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4446 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.3492 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.1339 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0723 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.566 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2278 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 -0.206612 0.826446 0.000000 2 6 0 -0.206613 -0.629373 -0.160937 3 6 0 -1.356905 -1.320433 -0.129330 4 6 0 -2.679980 -0.649169 0.104374 5 6 0 -2.679980 0.846244 -0.265312 6 6 0 -1.356903 1.517507 -0.031609 7 1 0 0.757741 1.306753 0.145997 8 1 0 0.757739 -1.109680 -0.306938 9 1 0 -1.390316 -2.401140 -0.240057 10 1 0 -3.479525 -1.167804 -0.459325 11 1 0 -2.939427 0.964192 -1.340191 12 1 0 -1.390314 2.598214 0.079119 13 1 0 -3.479525 1.364879 0.298387 14 1 0 -2.939427 -0.767118 1.179253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464688 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881993 2.487635 1.501912 0.000000 5 C 2.487636 2.881993 2.542343 1.540431 0.000000 6 C 1.342287 2.439054 2.839622 2.542343 1.501913 7 H 1.087192 2.184667 3.383732 3.955413 3.492731 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446171 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046861 3.376146 3.031513 2.181058 1.112020 12 H 2.132269 3.446171 3.924329 3.494191 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126716 1.112020 2.181059 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458516 0.000000 9 H 3.924329 4.302518 2.507286 0.000000 10 H 3.449545 4.944115 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363209 3.864647 2.369185 12 H 1.086878 2.507286 4.302517 5.009532 4.340232 13 H 2.153536 4.240404 4.944114 4.340232 2.643598 14 H 3.031515 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771213 2.435980 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271233 -0.727902 0.080469 2 6 0 -1.271224 0.727917 -0.080468 3 6 0 -0.120929 1.418971 -0.048861 4 6 0 1.202143 0.747700 0.184843 5 6 0 1.202135 -0.747713 -0.184843 6 6 0 -0.120946 -1.418969 0.048860 7 1 0 -2.235589 -1.208204 0.226466 8 1 0 -2.235574 1.208229 -0.226469 9 1 0 -0.087512 2.499677 -0.159588 10 1 0 2.001690 1.266330 -0.378856 11 1 0 1.461581 -0.865663 -1.259722 12 1 0 -0.087540 -2.499677 0.159588 13 1 0 2.001677 -1.266353 0.378856 14 1 0 1.461590 0.865647 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836535 5.0086368 2.6464667 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 218.3764116685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417426946 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 -- -10.18630 -10.18610 -10.18067 -10.18067 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73574 -0.73536 -0.61220 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47835 -0.44084 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38390 -0.36357 -0.32906 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13413 0.13702 Alpha virt. eigenvalues -- 0.14996 0.16854 0.17486 0.19443 0.21601 Alpha virt. eigenvalues -- 0.23700 0.26267 0.26641 0.34701 0.42517 Alpha virt. eigenvalues -- 0.48708 0.50158 0.52891 0.54723 0.58424 Alpha virt. eigenvalues -- 0.58817 0.60852 0.61080 0.63700 0.64830 Alpha virt. eigenvalues -- 0.65607 0.66086 0.71695 0.73291 0.76722 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85691 0.86744 0.87674 Alpha virt. eigenvalues -- 0.90708 0.91019 0.93846 0.94481 0.96801 Alpha virt. eigenvalues -- 1.04707 1.06101 1.07630 1.16826 1.23552 Alpha virt. eigenvalues -- 1.34786 1.36556 1.41143 1.49505 1.51542 Alpha virt. eigenvalues -- 1.58331 1.62057 1.72416 1.75246 1.85146 Alpha virt. eigenvalues -- 1.87237 1.87542 1.93268 1.96211 2.00912 Alpha virt. eigenvalues -- 2.04287 2.06390 2.16616 2.19667 2.21804 Alpha virt. eigenvalues -- 2.23970 2.33842 2.36178 2.39491 2.51281 Alpha virt. eigenvalues -- 2.54002 2.56757 2.61862 2.67869 2.69148 Alpha virt. eigenvalues -- 2.74927 2.96028 3.20040 4.09494 4.16567 Alpha virt. eigenvalues -- 4.17133 4.36374 4.39079 4.62025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825959 0.429195 -0.031666 -0.028916 -0.030651 0.670225 2 C 0.429195 4.825959 0.670225 -0.030651 -0.028916 -0.031666 3 C -0.031666 0.670225 4.922919 0.372517 -0.028680 -0.037687 4 C -0.028916 -0.030651 0.372517 5.040100 0.362579 -0.028680 5 C -0.030651 -0.028916 -0.028680 0.362579 5.040100 0.372517 6 C 0.670225 -0.031666 -0.037687 -0.028680 0.372517 4.922919 7 H 0.361992 -0.049160 0.006189 -0.000089 0.006348 -0.049846 8 H -0.049160 0.361992 -0.049846 0.006348 -0.000089 0.006189 9 H 0.005226 -0.035664 0.361647 -0.055425 0.004288 0.000228 10 H 0.000788 0.002302 -0.030320 0.365528 -0.032535 0.003503 11 H -0.006257 0.003191 0.001170 -0.035414 0.360149 -0.041584 12 H -0.035664 0.005226 0.000228 0.004288 -0.055425 0.361647 13 H 0.002302 0.000788 0.003503 -0.032535 0.365528 -0.030320 14 H 0.003191 -0.006257 -0.041584 0.360149 -0.035414 0.001170 7 8 9 10 11 12 1 C 0.361992 -0.049160 0.005226 0.000788 -0.006257 -0.035664 2 C -0.049160 0.361992 -0.035664 0.002302 0.003191 0.005226 3 C 0.006189 -0.049846 0.361647 -0.030320 0.001170 0.000228 4 C -0.000089 0.006348 -0.055425 0.365528 -0.035414 0.004288 5 C 0.006348 -0.000089 0.004288 -0.032535 0.360149 -0.055425 6 C -0.049846 0.006189 0.000228 0.003503 -0.041584 0.361647 7 H 0.615751 -0.005757 -0.000167 0.000009 -0.000180 -0.007565 8 H -0.005757 0.615752 -0.007565 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007565 0.604631 -0.004142 -0.000052 0.000012 10 H 0.000009 -0.000145 -0.004142 0.600984 -0.009099 -0.000150 11 H -0.000180 0.000013 -0.000052 -0.009099 0.609693 0.002234 12 H -0.007565 -0.000167 0.000012 -0.000150 0.002234 0.604632 13 H -0.000145 0.000009 -0.000150 0.001294 -0.037876 -0.004142 14 H 0.000013 -0.000180 0.002234 -0.037876 0.006401 -0.000052 13 14 1 C 0.002302 0.003191 2 C 0.000788 -0.006257 3 C 0.003503 -0.041584 4 C -0.032535 0.360149 5 C 0.365528 -0.035414 6 C -0.030320 0.001170 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002234 10 H 0.001294 -0.037876 11 H -0.037876 0.006401 12 H -0.004142 -0.000052 13 H 0.600984 -0.009099 14 H -0.009099 0.609693 Mulliken charges: 1 1 C -0.116563 2 C -0.116564 3 C -0.118614 4 C -0.299799 5 C -0.299799 6 C -0.118614 7 H 0.122608 8 H 0.122608 9 H 0.124899 10 H 0.139860 11 H 0.147611 12 H 0.124899 13 H 0.139860 14 H 0.147611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006044 2 C 0.006044 3 C 0.006285 4 C -0.012329 5 C -0.012329 6 C 0.006285 Electronic spatial extent (au): = 510.8828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7564 ZZ= -38.5363 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0654 ZZ= -2.7145 XY= 0.0000 XZ= 0.0000 YZ= -0.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6519 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6977 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.9710 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9530 YYYY= -298.6051 ZZZZ= -58.1611 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -3.7699 ZZZX= 0.0000 ZZZY= 1.5750 XXYY= -104.0274 XXZZ= -65.0937 YYZZ= -66.6034 XXYZ= -2.9577 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183764116685D+02 E-N=-9.765375257459D+02 KE= 2.310713021627D+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 -0.001091428 -0.000053654 0.001534926 2 6 -0.001091664 0.000053622 -0.001535309 3 6 0.001440448 -0.004587665 -0.003875140 4 6 -0.008331645 -0.000157518 0.004642090 5 6 -0.008330981 0.000157445 -0.004642014 6 6 0.001439465 0.004587837 0.003875422 7 1 -0.001296314 0.003299711 -0.000436091 8 1 -0.001296100 -0.003299899 0.000436267 9 1 0.004407185 -0.001341960 0.000326924 10 1 0.004434073 0.002297426 0.004553142 11 1 0.000437749 -0.000084829 0.005028146 12 1 0.004407276 0.001341918 -0.000327060 13 1 0.004434194 -0.002297361 -0.004553128 14 1 0.000437744 0.000084927 -0.005028174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331645 RMS 0.003365909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595953 RMS 0.002397781 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05424 Eigenvalues --- 0.05795 0.09483 0.09546 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27781 0.31012 0.31641 Eigenvalues --- 0.32387 0.32387 0.32893 0.32893 0.35139 Eigenvalues --- 0.35139 0.35176 0.35176 0.35489 0.53758 Eigenvalues --- 0.55623 RFO step: Lambda=-2.16289889D-03 EMin= 5.34180956D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02477868 RMS(Int)= 0.00052352 Iteration 2 RMS(Cart)= 0.00054334 RMS(Int)= 0.00025706 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00397 0.00000 0.01210 0.01218 2.78004 R2 2.53655 -0.00178 0.00000 -0.00274 -0.00267 2.53388 R3 2.05450 0.00025 0.00000 0.00071 0.00071 2.05520 R4 2.53655 -0.00178 0.00000 -0.00274 -0.00267 2.53388 R5 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R6 2.83820 0.00589 0.00000 0.01749 0.01749 2.85569 R7 2.05390 0.00117 0.00000 0.00329 0.00329 2.05720 R8 2.91099 0.00338 0.00000 0.01048 0.01030 2.92129 R9 2.09241 -0.00660 0.00000 -0.01992 -0.01992 2.07248 R10 2.10141 -0.00497 0.00000 -0.01525 -0.01525 2.08617 R11 2.83820 0.00589 0.00000 0.01749 0.01748 2.85569 R12 2.10141 -0.00497 0.00000 -0.01525 -0.01525 2.08617 R13 2.09241 -0.00660 0.00000 -0.01992 -0.01992 2.07248 R14 2.05390 0.00117 0.00000 0.00329 0.00329 2.05720 A1 2.10497 0.00167 0.00000 0.00536 0.00524 2.11022 A2 2.04190 0.00276 0.00000 0.01952 0.01937 2.06127 A3 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A4 2.10497 0.00167 0.00000 0.00536 0.00524 2.11022 A5 2.04190 0.00276 0.00000 0.01952 0.01938 2.06127 A6 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A7 2.12761 -0.00197 0.00000 -0.01438 -0.01466 2.11295 A8 2.13632 -0.00352 0.00000 -0.02113 -0.02129 2.11504 A9 2.01881 0.00547 0.00000 0.03442 0.03418 2.05299 A10 1.97854 0.00001 0.00000 -0.00628 -0.00681 1.97173 A11 1.92576 -0.00070 0.00000 -0.00308 -0.00307 1.92268 A12 1.88445 0.00056 0.00000 0.00742 0.00776 1.89221 A13 1.90978 0.00066 0.00000 0.00583 0.00614 1.91592 A14 1.91234 0.00013 0.00000 0.00585 0.00583 1.91817 A15 1.84828 -0.00073 0.00000 -0.00995 -0.01002 1.83826 A16 1.97853 0.00002 0.00000 -0.00628 -0.00681 1.97173 A17 1.91234 0.00013 0.00000 0.00585 0.00583 1.91817 A18 1.90978 0.00066 0.00000 0.00583 0.00614 1.91592 A19 1.88445 0.00056 0.00000 0.00742 0.00776 1.89221 A20 1.92576 -0.00070 0.00000 -0.00308 -0.00307 1.92268 A21 1.84828 -0.00073 0.00000 -0.00995 -0.01002 1.83826 A22 2.12761 -0.00197 0.00000 -0.01438 -0.01466 2.11295 A23 2.13632 -0.00352 0.00000 -0.02113 -0.02129 2.11504 A24 2.01881 0.00547 0.00000 0.03442 0.03418 2.05299 D1 -0.18611 -0.00065 0.00000 -0.02406 -0.02433 -0.21044 D2 2.95307 0.00002 0.00000 0.00545 0.00548 2.95855 D3 2.95308 0.00002 0.00000 0.00545 0.00547 2.95855 D4 -0.19092 0.00069 0.00000 0.03496 0.03528 -0.15565 D5 -0.02738 0.00014 0.00000 0.00092 0.00104 -0.02634 D6 -3.13555 0.00079 0.00000 0.04150 0.04074 -3.09480 D7 3.11675 -0.00058 0.00000 -0.03029 -0.02968 3.08707 D8 0.00858 0.00008 0.00000 0.01029 0.01002 0.01860 D9 -0.02738 0.00014 0.00000 0.00092 0.00104 -0.02634 D10 -3.13555 0.00079 0.00000 0.04150 0.04074 -3.09480 D11 3.11676 -0.00058 0.00000 -0.03029 -0.02968 3.08707 D12 0.00859 0.00008 0.00000 0.01029 0.01002 0.01861 D13 0.40919 0.00057 0.00000 0.03970 0.03964 0.44883 D14 2.55806 0.00092 0.00000 0.04045 0.04044 2.59850 D15 -1.71276 -0.00001 0.00000 0.03112 0.03119 -1.68157 D16 -2.76372 -0.00019 0.00000 0.00076 0.00034 -2.76337 D17 -0.61484 0.00015 0.00000 0.00150 0.00114 -0.61370 D18 1.39752 -0.00077 0.00000 -0.00783 -0.00811 1.38942 D19 -0.57047 -0.00121 0.00000 -0.05996 -0.06024 -0.63071 D20 1.53578 -0.00039 0.00000 -0.05051 -0.05073 1.48505 D21 -2.72812 -0.00081 0.00000 -0.05588 -0.05600 -2.78412 D22 -2.72811 -0.00081 0.00000 -0.05588 -0.05601 -2.78412 D23 -0.62187 0.00002 0.00000 -0.04644 -0.04650 -0.66836 D24 1.39743 -0.00040 0.00000 -0.05181 -0.05178 1.34565 D25 1.53578 -0.00039 0.00000 -0.05051 -0.05073 1.48505 D26 -2.64116 0.00044 0.00000 -0.04106 -0.04122 -2.68238 D27 -0.62187 0.00002 0.00000 -0.04644 -0.04650 -0.66836 D28 0.40919 0.00057 0.00000 0.03970 0.03964 0.44883 D29 -2.76371 -0.00019 0.00000 0.00076 0.00034 -2.76337 D30 -1.71276 -0.00001 0.00000 0.03112 0.03119 -1.68157 D31 1.39753 -0.00077 0.00000 -0.00783 -0.00811 1.38942 D32 2.55806 0.00092 0.00000 0.04045 0.04044 2.59850 D33 -0.61484 0.00015 0.00000 0.00150 0.00114 -0.61370 Item Value Threshold Converged? Maximum Force 0.006596 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.089277 0.001800 NO RMS Displacement 0.024913 0.001200 NO Predicted change in Energy=-1.131943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216887 0.827453 0.018223 2 6 0 -0.216888 -0.630379 -0.179162 3 6 0 -1.361004 -1.329086 -0.151833 4 6 0 -2.683718 -0.649070 0.115795 5 6 0 -2.683718 0.846145 -0.276733 6 6 0 -1.361003 1.526160 -0.009105 7 1 0 0.739560 1.325106 0.160869 8 1 0 0.739559 -1.128033 -0.321809 9 1 0 -1.362168 -2.412878 -0.254248 10 1 0 -3.490841 -1.171253 -0.412081 11 1 0 -2.919963 0.952994 -1.349803 12 1 0 -1.362166 2.609952 0.093311 13 1 0 -3.490840 1.368329 0.251144 14 1 0 -2.919963 -0.755918 1.188865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471134 0.000000 3 C 2.447158 1.340872 0.000000 4 C 2.876612 2.484472 1.511165 0.000000 5 C 2.484472 2.876612 2.548883 1.545880 0.000000 6 C 1.340872 2.447158 2.858811 2.548883 1.511166 7 H 1.087565 2.203256 3.399248 3.951992 3.484212 8 H 2.203256 1.087565 2.116998 3.484212 3.951992 9 H 3.447557 2.120048 1.088621 2.234826 3.516850 10 H 3.859892 3.326495 2.151476 1.096712 2.177077 11 H 3.032140 3.344262 3.012204 2.184124 1.103951 12 H 2.120049 3.447558 3.946659 3.516850 2.234826 13 H 3.326495 3.859892 3.460440 2.177077 1.096712 14 H 3.344262 3.032141 2.134561 1.103952 2.184124 6 7 8 9 10 6 C 0.000000 7 H 2.116997 0.000000 8 H 3.399248 2.500174 0.000000 9 H 3.946659 4.308376 2.464274 0.000000 10 H 3.460440 4.945339 4.231584 2.469371 0.000000 11 H 2.134561 3.976520 4.333538 3.867307 2.391161 12 H 1.088621 2.464275 4.308377 5.034841 4.368546 13 H 2.151476 4.231584 4.945339 4.368546 2.624756 14 H 3.012204 4.333538 3.976520 2.693477 1.749696 11 12 13 14 11 H 0.000000 12 H 2.693477 0.000000 13 H 1.749696 2.469371 0.000000 14 H 3.060265 3.867306 2.391161 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265069 -0.729743 0.092392 2 6 0 -1.265070 0.729741 -0.092392 3 6 0 -0.120956 1.428186 -0.059029 4 6 0 1.201760 0.745885 0.202715 5 6 0 1.201761 -0.745883 -0.202715 6 6 0 -0.120953 -1.428186 0.059029 7 1 0 -2.221516 -1.228610 0.230734 8 1 0 -2.221518 1.228607 -0.230734 9 1 0 -0.119793 2.512823 -0.152078 10 1 0 2.008882 1.272610 -0.320631 11 1 0 1.438006 -0.843458 -1.276668 12 1 0 -0.119788 -2.512823 0.152079 13 1 0 2.008884 -1.272607 0.320631 14 1 0 1.438005 0.843460 1.276668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298750 5.0255372 2.6432600 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 218.1159531410 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001395 0.000000 -0.000003 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418611023 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 0.001305713 -0.002741740 -0.001185812 2 6 0.001305674 0.002741782 0.001185788 3 6 -0.001773934 -0.000958011 -0.000026703 4 6 -0.000701838 0.000813028 0.000511368 5 6 -0.000701713 -0.000813035 -0.000511344 6 6 -0.001774053 0.000957978 0.000026724 7 1 -0.000188339 0.000492846 0.000202334 8 1 -0.000188362 -0.000492849 -0.000202312 9 1 0.000942020 0.000382793 -0.000531095 10 1 -0.000367443 0.000387895 -0.000025585 11 1 0.000783827 -0.000562932 0.000215559 12 1 0.000942076 -0.000382805 0.000531071 13 1 -0.000367495 -0.000387879 0.000025578 14 1 0.000783867 0.000562930 -0.000215570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741782 RMS 0.000951390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058496 RMS 0.000496300 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5651D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01271 0.01480 0.01640 0.01993 Eigenvalues --- 0.02067 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05905 0.09464 0.09518 0.09750 0.12181 Eigenvalues --- 0.13961 0.15957 0.15996 0.15999 0.20852 Eigenvalues --- 0.21217 0.21999 0.28153 0.30904 0.31003 Eigenvalues --- 0.32240 0.32387 0.32893 0.33076 0.35137 Eigenvalues --- 0.35139 0.35176 0.35192 0.37445 0.53755 Eigenvalues --- 0.56300 RFO step: Lambda=-2.36179150D-04 EMin= 5.05731756D-03 Quartic linear search produced a step of 0.10496. Iteration 1 RMS(Cart)= 0.02030440 RMS(Int)= 0.00023586 Iteration 2 RMS(Cart)= 0.00026319 RMS(Int)= 0.00007392 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00560 -0.00426 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00007 0.00026 0.00034 2.05554 R6 2.85569 0.00043 0.00184 0.00084 0.00266 2.85834 R7 2.05720 -0.00033 0.00035 -0.00108 -0.00074 2.05646 R8 2.92129 -0.00139 0.00108 -0.00649 -0.00549 2.91580 R9 2.07248 0.00010 -0.00209 0.00059 -0.00150 2.07099 R10 2.08617 -0.00043 -0.00160 -0.00127 -0.00287 2.08330 R11 2.85569 0.00043 0.00184 0.00084 0.00266 2.85834 R12 2.08617 -0.00043 -0.00160 -0.00127 -0.00287 2.08330 R13 2.07248 0.00010 -0.00209 0.00059 -0.00150 2.07099 R14 2.05720 -0.00033 0.00035 -0.00108 -0.00074 2.05646 A1 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A2 2.06127 0.00059 0.00203 0.00425 0.00629 2.06756 A3 2.11137 -0.00052 -0.00262 -0.00273 -0.00535 2.10602 A4 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A5 2.06127 0.00059 0.00203 0.00425 0.00629 2.06756 A6 2.11137 -0.00052 -0.00262 -0.00273 -0.00535 2.10602 A7 2.11295 0.00010 -0.00154 -0.00216 -0.00386 2.10909 A8 2.11504 -0.00109 -0.00223 -0.00566 -0.00785 2.10719 A9 2.05299 0.00099 0.00359 0.00780 0.01142 2.06441 A10 1.97173 -0.00007 -0.00071 -0.00596 -0.00697 1.96476 A11 1.92268 0.00034 -0.00032 0.00659 0.00634 1.92902 A12 1.89221 0.00001 0.00081 -0.00153 -0.00064 1.89157 A13 1.91592 -0.00042 0.00064 -0.00201 -0.00124 1.91468 A14 1.91817 -0.00011 0.00061 -0.00214 -0.00150 1.91667 A15 1.83826 0.00028 -0.00105 0.00588 0.00478 1.84304 A16 1.97173 -0.00007 -0.00071 -0.00596 -0.00697 1.96476 A17 1.91817 -0.00011 0.00061 -0.00214 -0.00150 1.91667 A18 1.91592 -0.00042 0.00064 -0.00201 -0.00124 1.91468 A19 1.89221 0.00001 0.00081 -0.00153 -0.00064 1.89157 A20 1.92268 0.00034 -0.00032 0.00659 0.00634 1.92902 A21 1.83826 0.00028 -0.00105 0.00588 0.00478 1.84304 A22 2.11295 0.00010 -0.00154 -0.00216 -0.00386 2.10909 A23 2.11504 -0.00109 -0.00223 -0.00566 -0.00785 2.10719 A24 2.05299 0.00099 0.00359 0.00780 0.01142 2.06441 D1 -0.21044 0.00020 -0.00255 0.00019 -0.00237 -0.21281 D2 2.95855 0.00001 0.00057 -0.00895 -0.00838 2.95017 D3 2.95855 0.00001 0.00057 -0.00895 -0.00838 2.95017 D4 -0.15565 -0.00018 0.00370 -0.01809 -0.01438 -0.17003 D5 -0.02634 -0.00010 0.00011 -0.00959 -0.00945 -0.03579 D6 -3.09480 -0.00021 0.00428 -0.00947 -0.00530 -3.10010 D7 3.08707 0.00011 -0.00312 -0.00008 -0.00313 3.08395 D8 0.01860 0.00000 0.00105 0.00004 0.00102 0.01963 D9 -0.02634 -0.00010 0.00011 -0.00959 -0.00945 -0.03579 D10 -3.09480 -0.00021 0.00428 -0.00947 -0.00530 -3.10010 D11 3.08707 0.00011 -0.00312 -0.00008 -0.00313 3.08394 D12 0.01861 0.00000 0.00105 0.00004 0.00102 0.01963 D13 0.44883 0.00023 0.00416 0.02724 0.03137 0.48021 D14 2.59850 -0.00011 0.00424 0.02527 0.02948 2.62798 D15 -1.68157 0.00042 0.00327 0.03496 0.03826 -1.64330 D16 -2.76337 0.00026 0.00004 0.02659 0.02656 -2.73681 D17 -0.61370 -0.00008 0.00012 0.02463 0.02466 -0.58904 D18 1.38942 0.00044 -0.00085 0.03432 0.03345 1.42287 D19 -0.63071 -0.00007 -0.00632 -0.03356 -0.03989 -0.67060 D20 1.48505 -0.00019 -0.00532 -0.04110 -0.04646 1.43859 D21 -2.78412 -0.00015 -0.00588 -0.03638 -0.04225 -2.82637 D22 -2.78412 -0.00015 -0.00588 -0.03638 -0.04225 -2.82637 D23 -0.66836 -0.00027 -0.00488 -0.04392 -0.04882 -0.71718 D24 1.34565 -0.00023 -0.00543 -0.03920 -0.04461 1.30104 D25 1.48505 -0.00019 -0.00532 -0.04111 -0.04646 1.43859 D26 -2.68238 -0.00031 -0.00433 -0.04865 -0.05303 -2.73541 D27 -0.66836 -0.00027 -0.00488 -0.04393 -0.04882 -0.71718 D28 0.44883 0.00023 0.00416 0.02724 0.03137 0.48021 D29 -2.76337 0.00026 0.00004 0.02659 0.02656 -2.73681 D30 -1.68157 0.00042 0.00327 0.03496 0.03826 -1.64330 D31 1.38942 0.00044 -0.00085 0.03432 0.03345 1.42287 D32 2.59850 -0.00011 0.00424 0.02527 0.02948 2.62798 D33 -0.61370 -0.00008 0.00012 0.02463 0.02466 -0.58904 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066653 0.001800 NO RMS Displacement 0.020348 0.001200 NO Predicted change in Energy=-1.311205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219921 0.825560 0.023640 2 6 0 -0.219922 -0.628486 -0.184579 3 6 0 -1.365424 -1.327256 -0.161046 4 6 0 -2.684342 -0.644752 0.126204 5 6 0 -2.684342 0.841827 -0.287142 6 6 0 -1.365423 1.524330 0.000108 7 1 0 0.732892 1.327214 0.177506 8 1 0 0.732891 -1.130141 -0.338445 9 1 0 -1.359312 -2.409250 -0.277231 10 1 0 -3.505381 -1.168117 -0.376810 11 1 0 -2.893534 0.929786 -1.365968 12 1 0 -1.359310 2.606324 0.116293 13 1 0 -3.505380 1.365192 0.215873 14 1 0 -2.893534 -0.732711 1.205030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445588 1.342016 0.000000 4 C 2.871534 2.483992 1.512571 0.000000 5 C 2.483992 2.871534 2.541725 1.542975 0.000000 6 C 1.342016 2.445588 2.856136 2.541725 1.512571 7 H 1.087743 2.205385 3.400552 3.945728 3.482669 8 H 2.205385 1.087743 2.115006 3.482669 3.945728 9 H 3.442779 2.116107 1.088231 2.243194 3.510741 10 H 3.863852 3.335026 2.156687 1.095919 2.173021 11 H 3.014975 3.312415 2.980133 2.179336 1.102435 12 H 2.116108 3.442779 3.943349 3.510741 2.243194 13 H 3.335026 3.863852 3.459879 2.173021 1.095919 14 H 3.312415 3.014976 2.134191 1.102435 2.179336 6 7 8 9 10 6 C 0.000000 7 H 2.115006 0.000000 8 H 3.400552 2.510935 0.000000 9 H 3.943349 4.306421 2.452994 0.000000 10 H 3.459879 4.949434 4.238616 2.481117 0.000000 11 H 2.134190 3.961215 4.295353 3.832537 2.398746 12 H 1.088231 2.452994 4.306421 5.030988 4.369802 13 H 2.156687 4.238616 4.949434 4.369802 2.601716 14 H 2.980133 4.295353 3.961215 2.713248 1.751043 11 12 13 14 11 H 0.000000 12 H 2.713249 0.000000 13 H 1.751043 2.481117 0.000000 14 H 3.061686 3.832537 2.398746 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263872 -0.728292 0.094829 2 6 0 -1.263872 0.728292 -0.094830 3 6 0 -0.118370 1.426705 -0.062387 4 6 0 1.200549 0.740593 0.216135 5 6 0 1.200548 -0.740594 -0.216135 6 6 0 -0.118370 -1.426705 0.062388 7 1 0 -2.216685 -1.231867 0.242285 8 1 0 -2.216685 1.231868 -0.242285 9 1 0 -0.124482 2.510092 -0.164764 10 1 0 2.021588 1.270330 -0.280164 11 1 0 1.409740 -0.814787 -1.295995 12 1 0 -0.124483 -2.510092 0.164764 13 1 0 2.021587 -1.270331 0.280164 14 1 0 1.409741 0.814786 1.295995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416171 5.0270249 2.6531918 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 218.2670923934 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001349 0.000000 0.000000 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418800037 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 0.000602807 -0.001280494 -0.000245471 2 6 0.000602812 0.001280497 0.000245511 3 6 -0.000973423 -0.000330935 0.000303971 4 6 0.000490235 0.000195046 -0.000561160 5 6 0.000490227 -0.000195034 0.000561158 6 6 -0.000973401 0.000330910 -0.000303997 7 1 -0.000010757 -0.000047064 0.000118835 8 1 -0.000010772 0.000047075 -0.000118850 9 1 0.000000743 0.000163434 -0.000297381 10 1 -0.000446451 -0.000175765 -0.000157089 11 1 0.000336843 -0.000337026 -0.000639462 12 1 0.000000749 -0.000163426 0.000297385 13 1 -0.000446466 0.000175760 0.000157088 14 1 0.000336855 0.000337023 0.000639462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280497 RMS 0.000479508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032154 RMS 0.000246461 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3693D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01273 0.01474 0.01633 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05909 0.09303 0.09440 0.09777 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16161 0.20717 Eigenvalues --- 0.21137 0.21999 0.28068 0.30991 0.31660 Eigenvalues --- 0.32387 0.32871 0.32893 0.34526 0.35139 Eigenvalues --- 0.35145 0.35176 0.35212 0.37828 0.53719 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53130420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85329 -0.85329 Iteration 1 RMS(Cart)= 0.03172249 RMS(Int)= 0.00055310 Iteration 2 RMS(Cart)= 0.00062483 RMS(Int)= 0.00017756 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00364 -0.00068 -0.00416 2.77162 R2 2.53604 0.00066 0.00184 0.00104 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00184 0.00104 0.00298 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85834 -0.00040 0.00227 -0.00237 -0.00017 2.85817 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R8 2.91580 -0.00049 -0.00468 -0.00040 -0.00526 2.91054 R9 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R10 2.08330 0.00053 -0.00245 0.00293 0.00048 2.08378 R11 2.85834 -0.00040 0.00227 -0.00237 -0.00017 2.85817 R12 2.08330 0.00053 -0.00245 0.00293 0.00048 2.08378 R13 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 A1 2.10941 -0.00005 -0.00069 -0.00100 -0.00188 2.10752 A2 2.06756 0.00000 0.00537 -0.00070 0.00475 2.07231 A3 2.10602 0.00005 -0.00456 0.00158 -0.00290 2.10312 A4 2.10941 -0.00005 -0.00069 -0.00100 -0.00188 2.10752 A5 2.06756 0.00000 0.00537 -0.00070 0.00475 2.07231 A6 2.10602 0.00005 -0.00456 0.00158 -0.00290 2.10312 A7 2.10909 -0.00003 -0.00329 -0.00349 -0.00718 2.10191 A8 2.10719 -0.00004 -0.00670 0.00358 -0.00292 2.10427 A9 2.06441 0.00007 0.00974 0.00012 0.01005 2.07446 A10 1.96476 0.00004 -0.00594 -0.00398 -0.01066 1.95410 A11 1.92902 0.00000 0.00541 0.00085 0.00648 1.93550 A12 1.89157 0.00003 -0.00054 -0.00024 -0.00065 1.89092 A13 1.91468 -0.00007 -0.00106 0.00307 0.00231 1.91699 A14 1.91667 -0.00017 -0.00128 -0.00164 -0.00283 1.91384 A15 1.84304 0.00017 0.00408 0.00227 0.00625 1.84930 A16 1.96476 0.00004 -0.00594 -0.00398 -0.01066 1.95410 A17 1.91667 -0.00017 -0.00128 -0.00164 -0.00283 1.91384 A18 1.91468 -0.00007 -0.00106 0.00307 0.00231 1.91699 A19 1.89157 0.00003 -0.00054 -0.00024 -0.00065 1.89092 A20 1.92902 0.00000 0.00541 0.00085 0.00648 1.93550 A21 1.84304 0.00017 0.00408 0.00227 0.00625 1.84929 A22 2.10909 -0.00003 -0.00329 -0.00349 -0.00718 2.10191 A23 2.10719 -0.00004 -0.00670 0.00358 -0.00292 2.10427 A24 2.06441 0.00007 0.00974 0.00012 0.01005 2.07446 D1 -0.21281 -0.00007 -0.00202 -0.01997 -0.02192 -0.23472 D2 2.95017 -0.00008 -0.00715 -0.01336 -0.02048 2.92969 D3 2.95017 -0.00008 -0.00715 -0.01336 -0.02048 2.92969 D4 -0.17003 -0.00009 -0.01227 -0.00674 -0.01904 -0.18908 D5 -0.03579 0.00006 -0.00806 0.00719 -0.00086 -0.03665 D6 -3.10010 -0.00002 -0.00452 0.00395 -0.00064 -3.10074 D7 3.08395 0.00007 -0.00267 0.00040 -0.00222 3.08172 D8 0.01963 -0.00002 0.00087 -0.00284 -0.00201 0.01762 D9 -0.03579 0.00006 -0.00806 0.00719 -0.00086 -0.03664 D10 -3.10010 -0.00002 -0.00452 0.00395 -0.00064 -3.10074 D11 3.08394 0.00007 -0.00267 0.00040 -0.00222 3.08172 D12 0.01963 -0.00002 0.00087 -0.00284 -0.00201 0.01762 D13 0.48021 0.00007 0.02677 0.01537 0.04204 0.52225 D14 2.62798 0.00000 0.02516 0.01713 0.04215 2.67013 D15 -1.64330 0.00023 0.03265 0.02018 0.05284 -1.59046 D16 -2.73681 0.00014 0.02266 0.01869 0.04128 -2.69553 D17 -0.58904 0.00008 0.02105 0.02045 0.04139 -0.54765 D18 1.42287 0.00030 0.02854 0.02350 0.05208 1.47495 D19 -0.67060 -0.00012 -0.03404 -0.02659 -0.06058 -0.73118 D20 1.43859 -0.00017 -0.03964 -0.03070 -0.07037 1.36822 D21 -2.82637 -0.00010 -0.03605 -0.02713 -0.06313 -2.88950 D22 -2.82637 -0.00010 -0.03605 -0.02713 -0.06312 -2.88950 D23 -0.71718 -0.00014 -0.04166 -0.03125 -0.07292 -0.79010 D24 1.30104 -0.00007 -0.03807 -0.02768 -0.06567 1.23537 D25 1.43859 -0.00017 -0.03964 -0.03070 -0.07037 1.36822 D26 -2.73541 -0.00021 -0.04525 -0.03481 -0.08017 -2.81557 D27 -0.71718 -0.00014 -0.04166 -0.03125 -0.07292 -0.79010 D28 0.48021 0.00007 0.02677 0.01537 0.04204 0.52225 D29 -2.73681 0.00014 0.02266 0.01869 0.04128 -2.69553 D30 -1.64330 0.00023 0.03265 0.02017 0.05284 -1.59046 D31 1.42287 0.00030 0.02854 0.02350 0.05208 1.47495 D32 2.62798 0.00000 0.02516 0.01713 0.04215 2.67013 D33 -0.58904 0.00008 0.02105 0.02045 0.04139 -0.54765 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104791 0.001800 NO RMS Displacement 0.031844 0.001200 NO Predicted change in Energy=-9.138145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225644 0.822474 0.036591 2 6 0 -0.225644 -0.625400 -0.197531 3 6 0 -1.372364 -1.325187 -0.173727 4 6 0 -2.682389 -0.638575 0.142496 5 6 0 -2.682388 0.835650 -0.303434 6 6 0 -1.372363 1.522261 0.012789 7 1 0 0.723940 1.324362 0.208956 8 1 0 0.723939 -1.127289 -0.369896 9 1 0 -1.364764 -2.404492 -0.310140 10 1 0 -3.522885 -1.167431 -0.321357 11 1 0 -2.850916 0.893988 -1.391607 12 1 0 -1.364762 2.601567 0.149202 13 1 0 -3.522884 1.364507 0.160420 14 1 0 -2.850916 -0.696913 1.230669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466680 0.000000 3 C 2.443695 1.343590 0.000000 4 C 2.860328 2.480199 1.512481 0.000000 5 C 2.480199 2.860328 2.530257 1.540192 0.000000 6 C 1.343591 2.443695 2.853550 2.530257 1.512481 7 H 1.087801 2.206471 3.400154 3.931999 3.479146 8 H 2.206471 1.087801 2.114742 3.479146 3.931999 9 H 3.439641 2.115525 1.087918 2.249329 3.497813 10 H 3.867771 3.343790 2.161347 1.096031 2.172347 11 H 2.989468 3.259817 2.931566 2.174999 1.102690 12 H 2.115525 3.439640 3.940017 3.497814 2.249329 13 H 3.343790 3.867771 3.459891 2.172347 1.096031 14 H 3.259818 2.989468 2.133817 1.102690 2.174999 6 7 8 9 10 6 C 0.000000 7 H 2.114742 0.000000 8 H 3.400154 2.519060 0.000000 9 H 3.940017 4.305404 2.448979 0.000000 10 H 3.459891 4.952352 4.247291 2.487555 0.000000 11 H 2.133817 3.940383 4.231908 3.776001 2.417938 12 H 1.087918 2.448979 4.305404 5.027089 4.368554 13 H 2.161347 4.247291 4.952352 4.368554 2.577367 14 H 2.931566 4.231908 3.940383 2.738351 1.755482 11 12 13 14 11 H 0.000000 12 H 2.738352 0.000000 13 H 1.755482 2.487555 0.000000 14 H 3.067132 3.776002 2.417939 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260584 -0.726077 0.102949 2 6 0 -1.260583 0.726078 -0.102949 3 6 0 -0.113863 1.425269 -0.065530 4 6 0 1.196162 0.732633 0.237269 5 6 0 1.196161 -0.732633 -0.237269 6 6 0 -0.113864 -1.425269 0.065530 7 1 0 -2.210167 -1.231226 0.265513 8 1 0 -2.210166 1.231228 -0.265513 9 1 0 -0.121463 2.507025 -0.180910 10 1 0 2.036658 1.270417 -0.216203 11 1 0 1.364688 -0.769781 -1.326372 12 1 0 -0.121465 -2.507025 0.180911 13 1 0 2.036657 -1.270419 0.216203 14 1 0 1.364689 0.769780 1.326372 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529443 5.0397150 2.6713857 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 218.5266661274 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002175 0.000000 0.000000 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898519 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 -0.000202831 0.000497838 -0.000098775 2 6 -0.000202805 -0.000497853 0.000098807 3 6 0.000405847 0.000263495 0.000298394 4 6 0.000395270 -0.000114205 -0.000853835 5 6 0.000395188 0.000114210 0.000853814 6 6 0.000405947 -0.000263496 -0.000298411 7 1 0.000147539 -0.000377590 0.000093840 8 1 0.000147535 0.000377604 -0.000093855 9 1 -0.000466845 0.000027282 -0.000108737 10 1 -0.000151537 -0.000227739 -0.000061752 11 1 -0.000127452 -0.000192163 -0.000519243 12 1 -0.000466868 -0.000027274 0.000108745 13 1 -0.000151526 0.000227727 0.000061758 14 1 -0.000127463 0.000192164 0.000519250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853835 RMS 0.000332762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521058 RMS 0.000190440 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= -9.85D-05 DEPred=-9.14D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 9.0300D-01 7.9613D-01 Trust test= 1.08D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01456 0.01630 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09108 0.09332 0.09749 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17853 0.20517 Eigenvalues --- 0.21009 0.21999 0.27918 0.30968 0.31593 Eigenvalues --- 0.32387 0.32893 0.32923 0.35087 0.35139 Eigenvalues --- 0.35176 0.35182 0.35454 0.37368 0.53660 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.63616739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20051 -0.49472 0.29421 Iteration 1 RMS(Cart)= 0.00260259 RMS(Int)= 0.00004184 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00042 -0.00011 0.00027 2.77189 R2 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85817 -0.00025 -0.00082 0.00045 -0.00034 2.85783 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91054 -0.00016 0.00056 -0.00132 -0.00072 2.90982 R9 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R10 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R11 2.85817 -0.00025 -0.00082 0.00045 -0.00034 2.85783 R12 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R13 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10752 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07231 -0.00038 -0.00090 -0.00132 -0.00223 2.07008 A3 2.10312 0.00043 0.00099 0.00160 0.00257 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07231 -0.00038 -0.00090 -0.00132 -0.00223 2.07008 A6 2.10312 0.00043 0.00099 0.00160 0.00257 2.10569 A7 2.10191 0.00001 -0.00030 0.00033 0.00011 2.10203 A8 2.10427 0.00045 0.00172 0.00102 0.00270 2.10697 A9 2.07446 -0.00046 -0.00134 -0.00105 -0.00244 2.07202 A10 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A11 1.93550 -0.00006 -0.00056 0.00046 -0.00016 1.93534 A12 1.89092 0.00009 0.00006 0.00109 0.00112 1.89203 A13 1.91699 0.00008 0.00083 0.00046 0.00122 1.91821 A14 1.91384 -0.00018 -0.00013 -0.00203 -0.00218 1.91166 A15 1.84930 0.00002 -0.00015 0.00014 0.00001 1.84930 A16 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A17 1.91384 -0.00018 -0.00013 -0.00203 -0.00218 1.91166 A18 1.91699 0.00008 0.00083 0.00046 0.00122 1.91821 A19 1.89092 0.00009 0.00006 0.00109 0.00112 1.89203 A20 1.93550 -0.00006 -0.00056 0.00046 -0.00016 1.93534 A21 1.84929 0.00002 -0.00015 0.00014 0.00001 1.84930 A22 2.10191 0.00001 -0.00030 0.00033 0.00011 2.10203 A23 2.10427 0.00045 0.00172 0.00102 0.00270 2.10697 A24 2.07446 -0.00046 -0.00134 -0.00105 -0.00244 2.07202 D1 -0.23472 -0.00002 -0.00370 0.00208 -0.00164 -0.23637 D2 2.92969 -0.00006 -0.00164 -0.00332 -0.00496 2.92473 D3 2.92969 -0.00006 -0.00164 -0.00332 -0.00496 2.92473 D4 -0.18908 -0.00010 0.00041 -0.00872 -0.00829 -0.19736 D5 -0.03665 0.00003 0.00261 -0.00149 0.00111 -0.03554 D6 -3.10074 -0.00001 0.00143 -0.00607 -0.00463 -3.10538 D7 3.08172 0.00006 0.00047 0.00396 0.00444 3.08616 D8 0.01762 0.00002 -0.00070 -0.00061 -0.00131 0.01631 D9 -0.03664 0.00003 0.00261 -0.00149 0.00111 -0.03554 D10 -3.10074 -0.00001 0.00143 -0.00607 -0.00463 -3.10538 D11 3.08172 0.00006 0.00047 0.00396 0.00444 3.08616 D12 0.01762 0.00002 -0.00070 -0.00061 -0.00131 0.01631 D13 0.52225 -0.00006 -0.00080 0.00072 -0.00007 0.52218 D14 2.67013 0.00004 -0.00022 0.00155 0.00136 2.67149 D15 -1.59046 0.00008 -0.00066 0.00261 0.00194 -1.58852 D16 -2.69553 0.00003 0.00046 0.00531 0.00579 -2.68975 D17 -0.54765 0.00012 0.00104 0.00614 0.00721 -0.54044 D18 1.47495 0.00017 0.00060 0.00720 0.00779 1.48274 D19 -0.73118 0.00003 -0.00041 -0.00001 -0.00045 -0.73162 D20 1.36822 0.00005 -0.00044 -0.00010 -0.00054 1.36767 D21 -2.88950 0.00002 -0.00023 -0.00084 -0.00109 -2.89059 D22 -2.88950 0.00002 -0.00023 -0.00084 -0.00109 -2.89059 D23 -0.79010 0.00004 -0.00026 -0.00093 -0.00119 -0.79129 D24 1.23537 0.00000 -0.00004 -0.00167 -0.00173 1.23364 D25 1.36822 0.00005 -0.00044 -0.00010 -0.00054 1.36767 D26 -2.81557 0.00007 -0.00047 -0.00019 -0.00064 -2.81621 D27 -0.79010 0.00004 -0.00026 -0.00093 -0.00119 -0.79129 D28 0.52225 -0.00006 -0.00080 0.00072 -0.00007 0.52218 D29 -2.69553 0.00003 0.00046 0.00531 0.00579 -2.68975 D30 -1.59046 0.00008 -0.00066 0.00261 0.00194 -1.58852 D31 1.47495 0.00017 0.00060 0.00720 0.00779 1.48274 D32 2.67013 0.00004 -0.00022 0.00155 0.00136 2.67149 D33 -0.54765 0.00012 0.00104 0.00614 0.00721 -0.54044 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007380 0.001800 NO RMS Displacement 0.002605 0.001200 NO Predicted change in Energy=-7.121179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225314 0.822556 0.036528 2 6 0 -0.225314 -0.625482 -0.197467 3 6 0 -1.372019 -1.325045 -0.172591 4 6 0 -2.681798 -0.638163 0.143197 5 6 0 -2.681797 0.835238 -0.304135 6 6 0 -1.372018 1.522120 0.011652 7 1 0 0.725017 1.321696 0.212492 8 1 0 0.725016 -1.124623 -0.373431 9 1 0 -1.368036 -2.403856 -0.312856 10 1 0 -3.522634 -1.168529 -0.318908 11 1 0 -2.850239 0.890083 -1.393236 12 1 0 -1.368034 2.600930 0.151918 13 1 0 -3.522633 1.365605 0.157970 14 1 0 -2.850239 -0.693007 1.232298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466823 0.000000 3 C 2.443534 1.343480 0.000000 4 C 2.859964 2.480025 1.512299 0.000000 5 C 2.480025 2.859964 2.529753 1.539811 0.000000 6 C 1.343480 2.443534 2.853120 2.529753 1.512299 7 H 1.087765 2.205153 3.398690 3.930933 3.479932 8 H 2.205153 1.087765 2.116143 3.479932 3.930933 9 H 3.440584 2.117012 1.087898 2.247582 3.495394 10 H 3.868213 3.343944 2.161261 1.096282 2.173087 11 H 2.989819 3.258378 2.929488 2.173599 1.103414 12 H 2.117012 3.440584 3.939366 3.495394 2.247582 13 H 3.343944 3.868213 3.460348 2.173087 1.096282 14 H 3.258378 2.989819 2.135022 1.103414 2.173599 6 7 8 9 10 6 C 0.000000 7 H 2.116143 0.000000 8 H 3.398690 2.515509 0.000000 9 H 3.939366 4.305415 2.453767 0.000000 10 H 3.460348 4.952387 4.248226 2.483619 0.000000 11 H 2.135022 3.942982 4.228651 3.770169 2.417473 12 H 1.087898 2.453767 4.305415 5.026321 4.367242 13 H 2.161261 4.248226 4.952387 4.367242 2.578613 14 H 2.929488 4.228651 3.942982 2.740699 1.756268 11 12 13 14 11 H 0.000000 12 H 2.740699 0.000000 13 H 1.756268 2.483619 0.000000 14 H 3.065878 3.770170 2.417474 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260626 -0.726156 0.102908 2 6 0 -1.260625 0.726156 -0.102908 3 6 0 -0.113921 1.425104 -0.064443 4 6 0 1.195858 0.732216 0.237938 5 6 0 1.195858 -0.732216 -0.237938 6 6 0 -0.113921 -1.425104 0.064443 7 1 0 -2.210956 -1.228621 0.269140 8 1 0 -2.210956 1.228622 -0.269140 9 1 0 -0.117904 2.506436 -0.183721 10 1 0 2.036694 1.271460 -0.213774 11 1 0 1.364299 -0.765888 -1.327900 12 1 0 -0.117905 -2.506436 0.183721 13 1 0 2.036693 -1.271461 0.213774 14 1 0 1.364299 0.765888 1.327900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546006 5.0394800 2.6722354 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 218.5395067535 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910118 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 -0.000162583 0.000290136 0.000131883 2 6 -0.000162575 -0.000290139 -0.000131874 3 6 0.000191182 0.000103586 0.000034256 4 6 0.000101765 0.000010148 -0.000041433 5 6 0.000101738 -0.000010149 0.000041423 6 6 0.000191214 -0.000103586 -0.000034255 7 1 0.000051733 -0.000110626 0.000009765 8 1 0.000051731 0.000110631 -0.000009769 9 1 -0.000148847 0.000002892 0.000011386 10 1 -0.000017721 -0.000078096 -0.000016485 11 1 -0.000015531 0.000015869 -0.000132209 12 1 -0.000148854 -0.000002890 -0.000011387 13 1 -0.000017718 0.000078093 0.000016488 14 1 -0.000015533 -0.000015868 0.000132212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290139 RMS 0.000109239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151512 RMS 0.000063933 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= -1.16D-05 DEPred=-7.12D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 1.3389D+00 7.2969D-02 Trust test= 1.63D+00 RLast= 2.43D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01276 0.01330 0.01632 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04205 0.05462 Eigenvalues --- 0.06006 0.09205 0.09329 0.09681 0.12029 Eigenvalues --- 0.12760 0.15956 0.15981 0.15998 0.20518 Eigenvalues --- 0.20958 0.21999 0.28096 0.30967 0.31627 Eigenvalues --- 0.32387 0.32420 0.32893 0.33343 0.35139 Eigenvalues --- 0.35140 0.35176 0.35214 0.37303 0.53659 Eigenvalues --- 0.56030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.18327704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13538 0.01814 -0.33063 0.17712 Iteration 1 RMS(Cart)= 0.00223200 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77239 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85783 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05580 R8 2.90982 0.00005 0.00007 -0.00020 -0.00011 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R11 2.85783 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R12 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R13 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05580 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A7 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10166 A8 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A10 1.95406 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A11 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A12 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A13 1.91821 0.00004 0.00074 -0.00017 0.00054 1.91875 A14 1.91166 0.00002 -0.00046 0.00052 0.00004 1.91171 A15 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A16 1.95406 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A17 1.91166 0.00002 -0.00046 0.00052 0.00004 1.91171 A18 1.91821 0.00004 0.00074 -0.00017 0.00054 1.91875 A19 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A20 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A21 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A22 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 D1 -0.23637 -0.00007 -0.00317 -0.00063 -0.00381 -0.24018 D2 2.92473 -0.00004 -0.00233 -0.00084 -0.00318 2.92155 D3 2.92473 -0.00004 -0.00233 -0.00084 -0.00318 2.92155 D4 -0.19736 -0.00001 -0.00150 -0.00106 -0.00255 -0.19991 D5 -0.03554 0.00003 0.00169 0.00006 0.00174 -0.03379 D6 -3.10538 0.00003 0.00021 0.00000 0.00021 -3.10516 D7 3.08616 0.00000 0.00081 0.00027 0.00107 3.08723 D8 0.01631 0.00000 -0.00067 0.00021 -0.00045 0.01586 D9 -0.03554 0.00003 0.00169 0.00006 0.00174 -0.03379 D10 -3.10538 0.00003 0.00021 0.00000 0.00021 -3.10516 D11 3.08616 0.00000 0.00081 0.00027 0.00107 3.08723 D12 0.01631 0.00000 -0.00067 0.00021 -0.00045 0.01586 D13 0.52218 0.00001 0.00089 0.00100 0.00189 0.52407 D14 2.67149 0.00002 0.00143 0.00036 0.00181 2.67330 D15 -1.58852 -0.00001 0.00160 0.00039 0.00198 -1.58654 D16 -2.68975 0.00002 0.00242 0.00107 0.00349 -2.68626 D17 -0.54044 0.00003 0.00296 0.00043 0.00340 -0.53703 D18 1.48274 0.00000 0.00313 0.00046 0.00357 1.48631 D19 -0.73162 -0.00005 -0.00229 -0.00138 -0.00369 -0.73531 D20 1.36767 -0.00003 -0.00265 -0.00091 -0.00356 1.36411 D21 -2.89059 -0.00001 -0.00235 -0.00073 -0.00309 -2.89368 D22 -2.89059 -0.00001 -0.00235 -0.00073 -0.00309 -2.89368 D23 -0.79129 0.00001 -0.00271 -0.00026 -0.00296 -0.79425 D24 1.23364 0.00003 -0.00241 -0.00007 -0.00250 1.23114 D25 1.36767 -0.00003 -0.00265 -0.00091 -0.00356 1.36411 D26 -2.81621 -0.00001 -0.00300 -0.00045 -0.00343 -2.81965 D27 -0.79129 0.00001 -0.00271 -0.00026 -0.00296 -0.79425 D28 0.52218 0.00001 0.00089 0.00100 0.00189 0.52407 D29 -2.68975 0.00002 0.00242 0.00107 0.00349 -2.68626 D30 -1.58852 -0.00001 0.00160 0.00039 0.00198 -1.58654 D31 1.48274 0.00000 0.00313 0.00046 0.00357 1.48631 D32 2.67149 0.00002 0.00143 0.00036 0.00181 2.67330 D33 -0.54044 0.00003 0.00296 0.00043 0.00340 -0.53703 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006462 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-1.696941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225660 0.822481 0.037801 2 6 0 -0.225661 -0.625407 -0.198740 3 6 0 -1.372210 -1.324946 -0.172837 4 6 0 -2.681317 -0.637747 0.144460 5 6 0 -2.681316 0.834822 -0.305398 6 6 0 -1.372209 1.522020 0.011899 7 1 0 0.725038 1.320212 0.215725 8 1 0 0.725037 -1.123139 -0.376665 9 1 0 -1.370035 -2.403550 -0.314579 10 1 0 -3.522802 -1.169145 -0.315488 11 1 0 -2.848036 0.887763 -1.395149 12 1 0 -1.370034 2.600624 0.153641 13 1 0 -3.522801 1.366221 0.154551 14 1 0 -2.848036 -0.690688 1.234211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859002 2.479554 1.512178 0.000000 5 C 2.479554 2.859002 2.529017 1.539750 0.000000 6 C 1.343354 2.443437 2.852953 2.529017 1.512178 7 H 1.087759 2.204778 3.397983 3.929622 3.480003 8 H 2.204778 1.087759 2.116770 3.480003 3.929622 9 H 3.441082 2.117735 1.087880 2.246828 3.493794 10 H 3.868143 3.343714 2.160942 1.096373 2.173496 11 H 2.989057 3.255446 2.927147 2.173792 1.103701 12 H 2.117735 3.441082 3.939123 3.493794 2.246828 13 H 3.343714 3.868143 3.460434 2.173496 1.096373 14 H 3.255446 2.989057 2.135446 1.103701 2.173792 6 7 8 9 10 6 C 0.000000 7 H 2.116770 0.000000 8 H 3.397983 2.514138 0.000000 9 H 3.939123 4.305457 2.456142 0.000000 10 H 3.460434 4.952094 4.248528 2.481564 0.000000 11 H 2.135446 3.943195 4.224676 3.766279 2.419060 12 H 1.087880 2.456142 4.305457 5.026031 4.366424 13 H 2.160942 4.248528 4.952094 4.366424 2.578569 14 H 2.927147 4.224676 3.943195 2.741739 1.756644 11 12 13 14 11 H 0.000000 12 H 2.741739 0.000000 13 H 1.756644 2.481564 0.000000 14 H 3.066765 3.766279 2.419060 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260292 -0.726138 0.103958 2 6 0 -1.260292 0.726138 -0.103958 3 6 0 -0.113743 1.425029 -0.064252 4 6 0 1.195364 0.731701 0.239419 5 6 0 1.195364 -0.731701 -0.239419 6 6 0 -0.113743 -1.425029 0.064252 7 1 0 -2.210990 -1.227284 0.272023 8 1 0 -2.210989 1.227284 -0.272023 9 1 0 -0.115917 2.506221 -0.184676 10 1 0 2.036849 1.272075 -0.209951 11 1 0 1.362083 -0.763122 -1.330003 12 1 0 -0.115918 -2.506221 0.184676 13 1 0 2.036849 -1.272075 0.209951 14 1 0 1.362084 0.763121 1.330003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548323 5.0408654 2.6736352 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 218.5575716958 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030092 0.000091638 0.000009724 2 6 -0.000030093 -0.000091638 -0.000009725 3 6 0.000053759 -0.000003875 -0.000023590 4 6 -0.000045160 0.000044289 0.000053173 5 6 -0.000045161 -0.000044291 -0.000053174 6 6 0.000053759 0.000003876 0.000023592 7 1 0.000004109 -0.000007393 0.000001999 8 1 0.000004110 0.000007392 -0.000001998 9 1 -0.000000043 -0.000007410 0.000005699 10 1 0.000007158 -0.000006534 0.000005813 11 1 0.000010269 -0.000001009 0.000033780 12 1 -0.000000043 0.000007411 -0.000005700 13 1 0.000007158 0.000006534 -0.000005813 14 1 0.000010269 0.000001011 -0.000033779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091638 RMS 0.000031792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070434 RMS 0.000013987 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= -1.69D-06 DEPred=-1.70D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3389D+00 4.7739D-02 Trust test= 9.96D-01 RLast= 1.59D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01276 0.01335 0.01633 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05997 0.09002 0.09324 0.09577 0.12025 Eigenvalues --- 0.12285 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20945 0.21999 0.28075 0.30965 0.31655 Eigenvalues --- 0.32387 0.32893 0.32986 0.33247 0.35138 Eigenvalues --- 0.35139 0.35176 0.35215 0.38145 0.53654 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65363183D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25599 -0.28766 0.01593 0.05161 -0.03587 Iteration 1 RMS(Cart)= 0.00076000 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D2 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D3 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D4 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D5 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D6 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D7 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D8 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D9 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D10 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D11 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D12 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D13 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D14 2.67330 0.00001 0.00081 0.00023 0.00104 2.67434 D15 -1.58654 0.00000 0.00099 0.00020 0.00118 -1.58536 D16 -2.68626 0.00000 0.00101 -0.00007 0.00094 -2.68532 D17 -0.53703 0.00000 0.00088 0.00008 0.00096 -0.53608 D18 1.48631 0.00000 0.00105 0.00005 0.00110 1.48741 D19 -0.73531 -0.00001 -0.00141 -0.00011 -0.00151 -0.73682 D20 1.36411 -0.00001 -0.00145 -0.00019 -0.00164 1.36247 D21 -2.89368 0.00000 -0.00128 -0.00016 -0.00144 -2.89512 D22 -2.89368 0.00000 -0.00128 -0.00016 -0.00144 -2.89512 D23 -0.79425 0.00000 -0.00133 -0.00025 -0.00157 -0.79583 D24 1.23114 0.00000 -0.00115 -0.00022 -0.00137 1.22977 D25 1.36411 -0.00001 -0.00145 -0.00019 -0.00164 1.36247 D26 -2.81965 0.00000 -0.00150 -0.00027 -0.00178 -2.82142 D27 -0.79425 0.00000 -0.00133 -0.00025 -0.00157 -0.79583 D28 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D29 -2.68626 0.00000 0.00101 -0.00007 0.00094 -2.68532 D30 -1.58654 0.00000 0.00099 0.00020 0.00118 -1.58536 D31 1.48631 0.00000 0.00105 0.00005 0.00110 1.48741 D32 2.67330 0.00001 0.00081 0.00023 0.00104 2.67434 D33 -0.53703 0.00000 0.00088 0.00008 0.00096 -0.53608 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-4.979809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225809 0.822483 0.038151 2 6 0 -0.225810 -0.625410 -0.199090 3 6 0 -1.372341 -1.324943 -0.173154 4 6 0 -2.681271 -0.637578 0.144870 5 6 0 -2.681270 0.834653 -0.305808 6 6 0 -1.372340 1.522018 0.012216 7 1 0 0.724891 1.320018 0.216616 8 1 0 0.724890 -1.122945 -0.377555 9 1 0 -1.370307 -2.403505 -0.315279 10 1 0 -3.523113 -1.169214 -0.314142 11 1 0 -2.847071 0.886905 -1.395680 12 1 0 -1.370306 2.600579 0.154340 13 1 0 -3.523113 1.366290 0.153204 14 1 0 -2.847071 -0.689829 1.234742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.868227 3.343826 2.161007 1.096371 2.173535 11 H 2.988483 3.254217 2.926033 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.343826 3.868227 3.460500 2.173535 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764956 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578215 14 H 2.926033 4.223148 3.942841 2.742276 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764956 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227155 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037107 1.272154 -0.208381 11 1 0 1.361065 -0.762021 -1.330649 12 1 0 -0.115699 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208381 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547700 5.0411545 2.6739976 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 218.5609161221 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 -0.000007685 0.000016353 0.000001052 2 6 -0.000007685 -0.000016353 -0.000001052 3 6 0.000016543 -0.000000137 0.000000821 4 6 -0.000018340 0.000010548 0.000007189 5 6 -0.000018340 -0.000010549 -0.000007189 6 6 0.000016543 0.000000136 -0.000000821 7 1 0.000001267 -0.000001943 -0.000001841 8 1 0.000001267 0.000001943 0.000001841 9 1 0.000001335 0.000000279 0.000003141 10 1 0.000005519 0.000000666 0.000001001 11 1 0.000001361 0.000001999 0.000004179 12 1 0.000001335 -0.000000279 -0.000003142 13 1 0.000005519 -0.000000666 -0.000001001 14 1 0.000001361 -0.000001998 -0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018340 RMS 0.000007486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012403 RMS 0.000003211 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= -6.42D-08 DEPred=-4.98D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.09D-03 DXMaxT set to 7.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01633 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04202 0.05463 Eigenvalues --- 0.06011 0.08876 0.09322 0.09406 0.12022 Eigenvalues --- 0.12100 0.15938 0.15958 0.15998 0.20503 Eigenvalues --- 0.20981 0.21999 0.28054 0.30965 0.31332 Eigenvalues --- 0.32325 0.32387 0.32893 0.33402 0.35027 Eigenvalues --- 0.35139 0.35159 0.35176 0.35442 0.53653 Eigenvalues --- 0.54549 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: 1.07379 -0.08617 0.00870 -0.00349 0.00717 Iteration 1 RMS(Cart)= 0.00020985 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D2 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D3 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D4 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D5 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D6 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D7 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D8 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D9 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D12 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D13 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D14 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D15 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D17 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 D18 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D19 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D20 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D21 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D22 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D23 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D24 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D25 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D26 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D27 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D28 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D29 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D30 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D31 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D32 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D33 -0.53608 0.00000 -0.00029 0.00002 -0.00027 -0.53635 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.708822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2281 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8345 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8575 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7149 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2225 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0638 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.878 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.878 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5974 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4608 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0638 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6556 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5974 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8575 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8345 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2225 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2281 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225809 0.822483 0.038151 2 6 0 -0.225810 -0.625410 -0.199090 3 6 0 -1.372341 -1.324943 -0.173154 4 6 0 -2.681271 -0.637578 0.144870 5 6 0 -2.681270 0.834653 -0.305808 6 6 0 -1.372340 1.522018 0.012216 7 1 0 0.724891 1.320018 0.216616 8 1 0 0.724890 -1.122945 -0.377555 9 1 0 -1.370307 -2.403505 -0.315279 10 1 0 -3.523113 -1.169214 -0.314142 11 1 0 -2.847071 0.886905 -1.395680 12 1 0 -1.370306 2.600579 0.154340 13 1 0 -3.523113 1.366290 0.153204 14 1 0 -2.847071 -0.689829 1.234742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.868227 3.343826 2.161007 1.096371 2.173535 11 H 2.988483 3.254217 2.926033 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.343826 3.868227 3.460500 2.173535 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764956 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578215 14 H 2.926033 4.223148 3.942841 2.742276 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764956 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227155 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037107 1.272154 -0.208381 11 1 0 1.361065 -0.762021 -1.330649 12 1 0 -0.115699 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208381 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547700 5.0411545 2.6739976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435980 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435980 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2423 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= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609161221D+02 E-N=-9.769112752240D+02 KE= 2.310703017470D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H8|VRT114|24-Nov -2016|0||# opt freq b3lyp/6-31g(d) integral=grid=ultrafine||Title Card Required||0,1|C,-0.2258093527,0.8224831697,0.0381507663|C,-0.22580987 44,-0.625409529,-0.1990897984|C,-1.3723412464,-1.3249432622,-0.1731541 3|C,-2.6812705986,-0.6375775305,0.144869996|C,-2.6812702169,0.83465276 48,-0.3058079634|C,-1.3723402817,1.5220176477,0.0122155991|H,0.7248911 095,1.3200182313,0.2166156941|H,0.7248901872,-1.1229452087,-0.37755513 66|H,-1.3703073029,-2.4035049105,-0.3152788287|H,-3.5231134811,-1.1692 142728,-0.3141415756|H,-2.8470708438,0.8869047404,-1.3956798055|H,-1.3 703055788,2.6005792926,0.1543403135|H,-3.5231125603,1.3662900553,0.153 2039612|H,-2.847070799,-0.6898294081,1.2347419078||Version=EM64W-G09Re vD.01|State=1-A|HF=-233.4189119|RMSD=2.556e-009|RMSF=7.486e-006|Dipole =-0.1485162,0.,0.|Quadrupole=1.1522427,0.8935323,-2.045775,0.,-0.00000 06,0.3570985|PG=C01 [X(C6H8)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:02:12 2016. 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2258093527,0.8224831697,0.0381507663 C,0,-0.2258098744,-0.625409529,-0.1990897984 C,0,-1.3723412464,-1.3249432622,-0.17315413 C,0,-2.6812705986,-0.6375775305,0.144869996 C,0,-2.6812702169,0.8346527648,-0.3058079634 C,0,-1.3723402817,1.5220176477,0.0122155991 H,0,0.7248911095,1.3200182313,0.2166156941 H,0,0.7248901872,-1.1229452087,-0.3775551366 H,0,-1.3703073029,-2.4035049105,-0.3152788287 H,0,-3.5231134811,-1.1692142728,-0.3141415756 H,0,-2.8470708438,0.8869047404,-1.3956798055 H,0,-1.3703055788,2.6005792926,0.1543403135 H,0,-3.5231125603,1.3662900553,0.1532039612 H,0,-2.847070799,-0.6898294081,1.2347419078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4323 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5317 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.405 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.906 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.906 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0855 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2281 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8345 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8575 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7149 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.2225 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.2168 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0638 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.878 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.878 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5974 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.4608 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0638 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.6556 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5974 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0855 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8575 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8345 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.2225 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2281 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7149 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 -0.225809 0.822483 0.038151 2 6 0 -0.225810 -0.625410 -0.199090 3 6 0 -1.372341 -1.324943 -0.173154 4 6 0 -2.681271 -0.637578 0.144870 5 6 0 -2.681270 0.834653 -0.305808 6 6 0 -1.372340 1.522018 0.012216 7 1 0 0.724891 1.320018 0.216616 8 1 0 0.724890 -1.122945 -0.377555 9 1 0 -1.370307 -2.403505 -0.315279 10 1 0 -3.523113 -1.169214 -0.314142 11 1 0 -2.847071 0.886905 -1.395680 12 1 0 -1.370306 2.600579 0.154340 13 1 0 -3.523113 1.366290 0.153204 14 1 0 -2.847071 -0.689829 1.234742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528784 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528784 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441190 2.117781 1.087887 2.246967 3.493477 10 H 3.868227 3.343826 2.161007 1.096371 2.173535 11 H 2.988483 3.254217 2.926033 2.173667 1.103649 12 H 2.117781 3.441190 3.939160 3.493477 2.246967 13 H 3.343826 3.868227 3.460500 2.173535 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764956 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578215 14 H 2.926033 4.223148 3.942841 2.742276 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742276 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764956 2.419583 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227155 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037107 1.272154 -0.208381 11 1 0 1.361065 -0.762021 -1.330649 12 1 0 -0.115699 -2.506222 0.184939 13 1 0 2.037107 -1.272154 0.208381 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547700 5.0411545 2.6739976 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 218.5609161221 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadie_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 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= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435980 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435980 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.043327 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2423 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= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609161221D+02 E-N=-9.769112738533D+02 KE= 2.310703013712D+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 --- -12.5883 -7.8202 -4.9427 -0.0001 0.0004 0.0007 Low frequencies --- 189.1866 300.9955 480.9318 Diagonal vibrational polarizability: 0.9949538 1.1421420 3.9889839 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 -- 189.1866 300.9951 480.9318 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 8 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 9 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 12 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 14 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.3747 572.5835 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 8 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 9 1 -0.01 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 11 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 12 1 -0.01 0.02 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2536 781.6817 858.7734 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 2 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 3 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 6 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 7 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 8 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 9 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 11 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 12 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.2280 971.2250 972.5734 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 0.02 0.01 -0.08 2 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 -0.02 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 0.07 4 6 0.15 -0.05 0.03 -0.03 0.09 0.04 0.03 0.02 0.00 5 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 -0.03 0.02 0.00 6 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 0.07 7 1 0.18 -0.24 0.08 0.04 0.38 -0.05 0.07 0.12 0.51 8 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 -0.07 0.12 0.51 9 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 10 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 11 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 12 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.01 0.08 0.05 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.08 0.01 13 14 15 A A A Frequencies -- 989.2773 1012.6112 1053.4389 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 2 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 3 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 4 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 5 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 6 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 7 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 8 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 9 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 10 1 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 11 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 13 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 14 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0503 1182.5800 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 5 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 6 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 8 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 9 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 10 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 11 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 12 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 13 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4663 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 4 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 7 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 8 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 9 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 10 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 11 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 12 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 13 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4018 1418.5324 1456.0627 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 8 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 9 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 10 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 11 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 12 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0528 1510.5903 1659.4710 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 5 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 8 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 9 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 10 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 11 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 12 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 13 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 14 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.2960 2979.8677 2991.0248 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 5 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 6 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 11 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 12 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6363 3075.9604 3166.1219 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9963 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 10 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 11 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2061 3187.6905 3197.0591 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2537 23.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.35 0.19 -0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 8 1 0.35 -0.19 0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 10 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 13 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -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 -- 357.03725 358.00156 674.92253 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328046D-43 -43.484065 -100.125760 Total V=0 0.994795D+13 12.997734 29.928388 Vib (Bot) 0.110806D-55 -55.955438 -128.842156 Vib (Bot) 1 0.105821D+01 0.024572 0.056580 Vib (Bot) 2 0.631473D+00 -0.199646 -0.459701 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168081 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336017D+01 0.526361 1.211992 Vib (V=0) 1 0.167039D+01 0.222818 0.513057 Vib (V=0) 2 0.130545D+01 0.115762 0.266552 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007716 0.000016347 0.000001046 2 6 -0.000007716 -0.000016347 -0.000001046 3 6 0.000016571 -0.000000118 0.000000821 4 6 -0.000018326 0.000010539 0.000007187 5 6 -0.000018326 -0.000010540 -0.000007188 6 6 0.000016571 0.000000118 -0.000000820 7 1 0.000001268 -0.000001942 -0.000001839 8 1 0.000001268 0.000001942 0.000001839 9 1 0.000001332 0.000000278 0.000003140 10 1 0.000005514 0.000000666 0.000000999 11 1 0.000001356 0.000001997 0.000004177 12 1 0.000001332 -0.000000278 -0.000003141 13 1 0.000005514 -0.000000665 -0.000000999 14 1 0.000001357 -0.000001996 -0.000004177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018326 RMS 0.000007487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012396 RMS 0.000003211 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)= 0.00018472 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 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D2 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D3 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D4 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D5 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D7 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D8 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D19 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D20 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D21 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D22 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D23 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D24 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D25 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D26 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D27 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D28 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D29 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D30 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D31 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D32 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D33 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.579362D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.906 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0855 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2281 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8345 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8575 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7149 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2225 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0638 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.878 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.878 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5974 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4608 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0638 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6556 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5974 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0855 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8575 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8345 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2225 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2281 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H8|VRT114|24-Nov -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.2258093527,0.8224831697,0.03815 07663|C,-0.2258098744,-0.625409529,-0.1990897984|C,-1.3723412464,-1.32 49432622,-0.17315413|C,-2.6812705986,-0.6375775305,0.144869996|C,-2.68 12702169,0.8346527648,-0.3058079634|C,-1.3723402817,1.5220176477,0.012 2155991|H,0.7248911095,1.3200182313,0.2166156941|H,0.7248901872,-1.122 9452087,-0.3775551366|H,-1.3703073029,-2.4035049105,-0.3152788287|H,-3 .5231134811,-1.1692142728,-0.3141415756|H,-2.8470708438,0.8869047404,- 1.3956798055|H,-1.3703055788,2.6005792926,0.1543403135|H,-3.5231125603 ,1.3662900553,0.1532039612|H,-2.847070799,-0.6898294081,1.2347419078|| 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 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 Thu Nov 24 14:04:26 2016.