Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 14-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 2\cyclohexadiene 631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ cyclohexadiene PM6 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.03652 1.41937 0.12099 C 0.03652 0.73144 1.27124 C -0.03652 -0.73144 1.27124 C 0.03652 -1.41937 0.12099 H 0.0093 2.50472 0.08788 H 0.15318 1.21967 2.23552 H -0.15318 -1.21967 2.23552 H -0.0093 -2.50472 0.08788 C 0.22898 -0.73543 -1.20216 H 1.30884 -0.78948 -1.46244 H -0.30322 -1.28694 -2.00138 C -0.22898 0.73543 -1.20216 H -1.30884 0.78948 -1.46244 H 0.30322 1.28694 -2.00138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 estimate D2E/DX2 ! ! R2 R(1,5) 1.0868 estimate D2E/DX2 ! ! R3 R(1,12) 1.5018 estimate D2E/DX2 ! ! R4 R(2,3) 1.4647 estimate D2E/DX2 ! ! R5 R(2,6) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,7) 1.0871 estimate D2E/DX2 ! ! R8 R(4,8) 1.0868 estimate D2E/DX2 ! ! R9 R(4,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5405 estimate D2E/DX2 ! ! R13 R(12,13) 1.1121 estimate D2E/DX2 ! ! R14 R(12,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.3867 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9082 estimate D2E/DX2 ! ! A3 A(5,1,12) 115.6806 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6081 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.3975 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.9943 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6081 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.9943 estimate D2E/DX2 ! ! A9 A(4,3,7) 122.3975 estimate D2E/DX2 ! ! A10 A(3,4,8) 122.3867 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.9082 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6806 estimate D2E/DX2 ! ! A13 A(4,9,10) 107.9687 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.3325 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.3731 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.8765 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5769 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4303 estimate D2E/DX2 ! ! A19 A(1,12,9) 113.3731 estimate D2E/DX2 ! ! A20 A(1,12,13) 107.9687 estimate D2E/DX2 ! ! A21 A(1,12,14) 110.3325 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5769 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4303 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.8765 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.6723 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.4671 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 1.5544 estimate D2E/DX2 ! ! D4 D(12,1,2,6) -178.5851 estimate D2E/DX2 ! ! D5 D(2,1,12,9) -23.3886 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 98.2059 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -146.5245 estimate D2E/DX2 ! ! D8 D(5,1,12,9) 158.3748 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -80.0306 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 35.239 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 10.6547 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -169.2132 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -169.2132 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 10.919 estimate D2E/DX2 ! ! D15 D(2,3,4,8) 179.6723 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 1.5544 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -0.4671 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -178.5851 estimate D2E/DX2 ! ! D19 D(3,4,9,10) 98.2059 estimate D2E/DX2 ! ! D20 D(3,4,9,11) -146.5245 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -23.3886 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -80.0306 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 35.239 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 158.3748 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 32.6138 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -88.0761 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 156.2447 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -88.0761 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 151.234 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 35.5549 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 156.2447 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 35.5549 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -80.1243 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 -0.036522 1.419372 0.120987 2 6 0 0.036522 0.731443 1.271242 3 6 0 -0.036522 -0.731443 1.271242 4 6 0 0.036522 -1.419372 0.120987 5 1 0 0.009302 2.504715 0.087881 6 1 0 0.153176 1.219673 2.235516 7 1 0 -0.153176 -1.219673 2.235516 8 1 0 -0.009302 -2.504715 0.087881 9 6 0 0.228984 -0.735426 -1.202159 10 1 0 1.308837 -0.789475 -1.462436 11 1 0 -0.303224 -1.286940 -2.001378 12 6 0 -0.228984 0.735426 -1.202159 13 1 0 -1.308837 0.789475 -1.462436 14 1 0 0.303224 1.286940 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342262 0.000000 3 C 2.439076 1.464708 0.000000 4 C 2.839684 2.439076 1.342262 0.000000 5 H 1.086814 2.132036 3.446036 3.924321 0.000000 6 H 2.132393 1.087107 2.184643 3.383696 2.506864 7 H 3.383696 2.184643 1.087107 2.132393 4.302302 8 H 3.924321 3.446036 2.132036 1.086814 5.009465 9 C 2.542511 2.882093 2.487614 1.501845 3.494421 10 H 3.032528 3.377125 3.047352 2.126684 3.865742 11 H 3.449592 3.859966 3.330127 2.153462 4.340429 12 C 1.501845 2.487614 2.882093 2.542511 2.202582 13 H 2.126684 3.047352 3.377125 3.032528 2.661395 14 H 2.153462 3.330127 3.859966 3.449592 2.436056 6 7 8 9 10 6 H 0.000000 7 H 2.458508 0.000000 8 H 4.302302 2.506864 0.000000 9 C 3.955473 3.492585 2.202582 0.000000 10 H 4.364296 3.999675 2.661395 1.112092 0.000000 11 H 4.943954 4.240084 2.436056 1.107323 1.771065 12 C 3.492585 3.955473 3.494421 1.540500 2.181275 13 H 3.999675 4.364296 3.865742 2.181275 3.057008 14 H 4.240084 4.943954 4.340429 2.175828 2.369222 11 12 13 14 11 H 0.000000 12 C 2.175828 0.000000 13 H 2.369222 1.112092 0.000000 14 H 2.644360 1.107323 1.771065 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036522 1.419372 0.120987 2 6 0 0.036522 0.731443 1.271242 3 6 0 -0.036522 -0.731443 1.271242 4 6 0 0.036522 -1.419372 0.120987 5 1 0 0.009302 2.504715 0.087881 6 1 0 0.153176 1.219673 2.235516 7 1 0 -0.153176 -1.219673 2.235516 8 1 0 -0.009302 -2.504715 0.087881 9 6 0 0.228984 -0.735426 -1.202159 10 1 0 1.308837 -0.789475 -1.462436 11 1 0 -0.303224 -1.286940 -2.001378 12 6 0 -0.228984 0.735426 -1.202159 13 1 0 -1.308837 0.789475 -1.462436 14 1 0 0.303224 1.286940 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833699 5.0087327 2.6462434 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3744049509 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.82D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417425465 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18066 -10.18065 -10.17817 Alpha occ. eigenvalues -- -10.17785 -0.83033 -0.73573 -0.73538 -0.61223 Alpha occ. eigenvalues -- -0.58447 -0.50005 -0.47831 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38390 -0.36355 -0.32908 -0.31187 Alpha occ. eigenvalues -- -0.30070 -0.20324 Alpha virt. eigenvalues -- -0.01721 0.08839 0.09758 0.13408 0.13700 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17483 0.19446 0.21604 Alpha virt. eigenvalues -- 0.23702 0.26272 0.26640 0.34702 0.42531 Alpha virt. eigenvalues -- 0.48707 0.50170 0.52889 0.54721 0.58425 Alpha virt. eigenvalues -- 0.58823 0.60855 0.61082 0.63701 0.64835 Alpha virt. eigenvalues -- 0.65618 0.66086 0.71687 0.73290 0.76724 Alpha virt. eigenvalues -- 0.83290 0.85245 0.85694 0.86749 0.87681 Alpha virt. eigenvalues -- 0.90709 0.91018 0.93848 0.94475 0.96801 Alpha virt. eigenvalues -- 1.04675 1.06104 1.07639 1.16833 1.23553 Alpha virt. eigenvalues -- 1.34770 1.36549 1.41137 1.49512 1.51542 Alpha virt. eigenvalues -- 1.58316 1.62069 1.72411 1.75282 1.85138 Alpha virt. eigenvalues -- 1.87248 1.87528 1.93255 1.96226 2.00916 Alpha virt. eigenvalues -- 2.04290 2.06401 2.16609 2.19663 2.21803 Alpha virt. eigenvalues -- 2.23966 2.33852 2.36172 2.39500 2.51287 Alpha virt. eigenvalues -- 2.54007 2.56763 2.61874 2.67867 2.69150 Alpha virt. eigenvalues -- 2.74921 2.96038 3.20058 4.09491 4.16573 Alpha virt. eigenvalues -- 4.17128 4.36366 4.39081 4.62041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922811 0.670261 -0.031652 -0.037671 0.361653 -0.049859 2 C 0.670261 4.825942 0.429167 -0.031652 -0.035672 0.362001 3 C -0.031652 0.429167 4.825942 0.670261 0.005229 -0.049168 4 C -0.037671 -0.031652 0.670261 4.922811 0.000227 0.006192 5 H 0.361653 -0.035672 0.005229 0.000227 0.604638 -0.007572 6 H -0.049859 0.362001 -0.049168 0.006192 -0.007572 0.615777 7 H 0.006192 -0.049168 0.362001 -0.049859 -0.000167 -0.005760 8 H 0.000227 0.005229 -0.035672 0.361653 0.000012 -0.000167 9 C -0.028661 -0.028930 -0.030627 0.372510 0.004288 -0.000089 10 H 0.001167 0.003186 -0.006249 -0.041573 -0.000053 0.000013 11 H 0.003497 0.000788 0.002297 -0.030327 -0.000150 0.000009 12 C 0.372510 -0.030627 -0.028930 -0.028661 -0.055422 0.006351 13 H -0.041573 -0.006249 0.003186 0.001167 0.002231 -0.000180 14 H -0.030327 0.002297 0.000788 0.003497 -0.004138 -0.000145 7 8 9 10 11 12 1 C 0.006192 0.000227 -0.028661 0.001167 0.003497 0.372510 2 C -0.049168 0.005229 -0.028930 0.003186 0.000788 -0.030627 3 C 0.362001 -0.035672 -0.030627 -0.006249 0.002297 -0.028930 4 C -0.049859 0.361653 0.372510 -0.041573 -0.030327 -0.028661 5 H -0.000167 0.000012 0.004288 -0.000053 -0.000150 -0.055422 6 H -0.005760 -0.000167 -0.000089 0.000013 0.000009 0.006351 7 H 0.615777 -0.007572 0.006351 -0.000180 -0.000145 -0.000089 8 H -0.007572 0.604638 -0.055422 0.002231 -0.004138 0.004288 9 C 0.006351 -0.055422 5.040139 0.360146 0.365522 0.362494 10 H -0.000180 0.002231 0.360146 0.609720 -0.037909 -0.035388 11 H -0.000145 -0.004138 0.365522 -0.037909 0.601002 -0.032515 12 C -0.000089 0.004288 0.362494 -0.035388 -0.032515 5.040139 13 H 0.000013 -0.000053 -0.035388 0.006395 -0.009108 0.360146 14 H 0.000009 -0.000150 -0.032515 -0.009108 0.001304 0.365522 13 14 1 C -0.041573 -0.030327 2 C -0.006249 0.002297 3 C 0.003186 0.000788 4 C 0.001167 0.003497 5 H 0.002231 -0.004138 6 H -0.000180 -0.000145 7 H 0.000013 0.000009 8 H -0.000053 -0.000150 9 C -0.035388 -0.032515 10 H 0.006395 -0.009108 11 H -0.009108 0.001304 12 C 0.360146 0.365522 13 H 0.609720 -0.037909 14 H -0.037909 0.601002 Mulliken charges: 1 1 C -0.118576 2 C -0.116571 3 C -0.116571 4 C -0.118576 5 H 0.124895 6 H 0.122597 7 H 0.122597 8 H 0.124895 9 C -0.299818 10 H 0.147601 11 H 0.139872 12 C -0.299818 13 H 0.147601 14 H 0.139872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006319 2 C 0.006026 3 C 0.006026 4 C 0.006319 9 C -0.012345 12 C -0.012345 Electronic spatial extent (au): = 510.9063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4276 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5709 YY= -34.7205 ZZ= -34.1725 XY= 0.1714 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7496 YY= 1.1008 ZZ= 1.6488 XY= 0.1714 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6524 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0131 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6545 XYZ= 0.2703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.7918 YYYY= -297.0260 ZZZZ= -310.9776 XXXY= 6.9714 XXXZ= 0.0000 YYYX= 9.6154 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0848 XXZZ= -65.5834 YYZZ= -103.5386 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.2638 N-N= 2.183744049509D+02 E-N=-9.765336835686D+02 KE= 2.310715233571D+02 Symmetry A KE= 1.181135090408D+02 Symmetry B KE= 1.129580143162D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003622666 0.004787119 0.001479661 2 6 0.001519825 -0.000010648 -0.001117117 3 6 -0.001519825 0.000010648 -0.001117117 4 6 -0.003622666 -0.004787119 0.001479661 5 1 -0.000423503 0.001362599 0.004376645 6 1 -0.000623505 0.003287627 -0.001242969 7 1 0.000623505 -0.003287627 -0.001242969 8 1 0.000423503 -0.001362599 0.004376645 9 6 0.004682702 0.000108975 -0.008424116 10 1 -0.005058080 -0.000185918 0.000467808 11 1 0.004405724 0.002600156 0.004460087 12 6 -0.004682702 -0.000108975 -0.008424116 13 1 0.005058080 0.000185918 0.000467808 14 1 -0.004405724 -0.002600156 0.004460087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008424116 RMS 0.003384329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006630947 RMS 0.002399263 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03702 0.03848 0.05423 Eigenvalues --- 0.05793 0.09486 0.09549 0.09668 0.12229 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21200 0.21999 0.27777 0.31019 0.31648 Eigenvalues --- 0.32380 0.32380 0.32885 0.32885 0.35149 Eigenvalues --- 0.35149 0.35183 0.35183 0.35487 0.53764 Eigenvalues --- 0.55629 RFO step: Lambda=-2.16313766D-03 EMin= 5.33400303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484721 RMS(Int)= 0.00052546 Iteration 2 RMS(Cart)= 0.00054517 RMS(Int)= 0.00025802 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025802 ClnCor: largest displacement from symmetrization is 9.61D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53651 -0.00175 0.00000 -0.00268 -0.00261 2.53390 R2 2.05378 0.00121 0.00000 0.00342 0.00342 2.05720 R3 2.83808 0.00593 0.00000 0.01758 0.01758 2.85566 R4 2.76790 0.00396 0.00000 0.01208 0.01216 2.78006 R5 2.05433 0.00031 0.00000 0.00087 0.00087 2.05520 R6 2.53651 -0.00175 0.00000 -0.00268 -0.00261 2.53390 R7 2.05433 0.00031 0.00000 0.00087 0.00087 2.05520 R8 2.05378 0.00121 0.00000 0.00342 0.00342 2.05720 R9 2.83808 0.00593 0.00000 0.01758 0.01758 2.85566 R10 2.10155 -0.00501 0.00000 -0.01538 -0.01538 2.08617 R11 2.09254 -0.00663 0.00000 -0.02003 -0.02003 2.07250 R12 2.91112 0.00333 0.00000 0.01029 0.01011 2.92123 R13 2.10155 -0.00501 0.00000 -0.01538 -0.01538 2.08617 R14 2.09254 -0.00663 0.00000 -0.02003 -0.02003 2.07250 A1 2.13605 -0.00349 0.00000 -0.02094 -0.02109 2.11496 A2 2.12770 -0.00197 0.00000 -0.01437 -0.01466 2.11304 A3 2.01901 0.00543 0.00000 0.03422 0.03398 2.05299 A4 2.10501 0.00167 0.00000 0.00532 0.00520 2.11021 A5 2.13624 -0.00442 0.00000 -0.02475 -0.02488 2.11135 A6 2.04194 0.00276 0.00000 0.01949 0.01935 2.06129 A7 2.10501 0.00167 0.00000 0.00532 0.00520 2.11021 A8 2.04194 0.00276 0.00000 0.01949 0.01935 2.06129 A9 2.13624 -0.00442 0.00000 -0.02475 -0.02488 2.11135 A10 2.13605 -0.00349 0.00000 -0.02094 -0.02109 2.11496 A11 2.12770 -0.00197 0.00000 -0.01437 -0.01466 2.11304 A12 2.01901 0.00543 0.00000 0.03422 0.03398 2.05299 A13 1.88441 0.00057 0.00000 0.00747 0.00782 1.89223 A14 1.92567 -0.00070 0.00000 -0.00305 -0.00304 1.92263 A15 1.97873 0.00002 0.00000 -0.00633 -0.00686 1.97187 A16 1.84789 -0.00071 0.00000 -0.00969 -0.00976 1.83814 A17 1.91248 0.00012 0.00000 0.00575 0.00573 1.91821 A18 1.90992 0.00065 0.00000 0.00566 0.00596 1.91588 A19 1.97873 0.00002 0.00000 -0.00633 -0.00686 1.97187 A20 1.88441 0.00057 0.00000 0.00747 0.00782 1.89223 A21 1.92567 -0.00070 0.00000 -0.00305 -0.00304 1.92263 A22 1.91248 0.00012 0.00000 0.00575 0.00573 1.91821 A23 1.90992 0.00065 0.00000 0.00566 0.00596 1.91588 A24 1.84789 -0.00071 0.00000 -0.00969 -0.00976 1.83814 D1 3.13587 -0.00080 0.00000 -0.04178 -0.04102 3.09485 D2 -0.00815 -0.00009 0.00000 -0.01060 -0.01033 -0.01848 D3 0.02713 -0.00014 0.00000 -0.00084 -0.00096 0.02617 D4 -3.11690 0.00057 0.00000 0.03034 0.02973 -3.08717 D5 -0.40821 -0.00058 0.00000 -0.04005 -0.03999 -0.44820 D6 1.71402 -0.00001 0.00000 -0.03159 -0.03166 1.68235 D7 -2.55733 -0.00091 0.00000 -0.04056 -0.04054 -2.59788 D8 2.76416 0.00019 0.00000 -0.00078 -0.00037 2.76379 D9 -1.39680 0.00076 0.00000 0.00769 0.00796 -1.38884 D10 0.61504 -0.00014 0.00000 -0.00129 -0.00092 0.61412 D11 0.18596 0.00064 0.00000 0.02411 0.02438 0.21034 D12 -2.95333 -0.00002 0.00000 -0.00537 -0.00540 -2.95872 D13 -2.95333 -0.00002 0.00000 -0.00537 -0.00540 -2.95872 D14 0.19057 -0.00069 0.00000 -0.03486 -0.03517 0.15540 D15 3.13587 -0.00080 0.00000 -0.04178 -0.04102 3.09485 D16 0.02713 -0.00014 0.00000 -0.00084 -0.00096 0.02617 D17 -0.00815 -0.00009 0.00000 -0.01060 -0.01033 -0.01848 D18 -3.11690 0.00057 0.00000 0.03034 0.02973 -3.08717 D19 1.71402 -0.00001 0.00000 -0.03159 -0.03166 1.68235 D20 -2.55733 -0.00091 0.00000 -0.04056 -0.04054 -2.59788 D21 -0.40821 -0.00058 0.00000 -0.04005 -0.03999 -0.44820 D22 -1.39680 0.00076 0.00000 0.00769 0.00796 -1.38884 D23 0.61504 -0.00014 0.00000 -0.00129 -0.00092 0.61412 D24 2.76416 0.00019 0.00000 -0.00078 -0.00037 2.76379 D25 0.56922 0.00122 0.00000 0.06039 0.06067 0.62989 D26 -1.53722 0.00039 0.00000 0.05098 0.05120 -1.48602 D27 2.72699 0.00081 0.00000 0.05619 0.05631 2.78330 D28 -1.53722 0.00039 0.00000 0.05098 0.05120 -1.48602 D29 2.63953 -0.00043 0.00000 0.04156 0.04172 2.68125 D30 0.62055 -0.00002 0.00000 0.04678 0.04684 0.66739 D31 2.72699 0.00081 0.00000 0.05619 0.05631 2.78330 D32 0.62055 -0.00002 0.00000 0.04678 0.04684 0.66739 D33 -1.39843 0.00040 0.00000 0.05199 0.05195 -1.34648 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.089759 0.001800 NO RMS Displacement 0.024983 0.001200 NO Predicted change in Energy=-1.132531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014415 1.429332 0.116872 2 6 0 0.054754 0.733531 1.261003 3 6 0 -0.054754 -0.733531 1.261003 4 6 0 0.014415 -1.429332 0.116872 5 1 0 0.022802 2.517317 0.115781 6 1 0 0.167150 1.238874 2.217453 7 1 0 -0.167150 -1.238874 2.217453 8 1 0 -0.022802 -2.517317 0.115781 9 6 0 0.240448 -0.734573 -1.205923 10 1 0 1.317852 -0.777389 -1.442734 11 1 0 -0.255726 -1.287349 -2.012799 12 6 0 -0.240448 0.734573 -1.205923 13 1 0 -1.317852 0.777389 -1.442734 14 1 0 0.255726 1.287349 -2.012799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340880 0.000000 3 C 2.447169 1.471143 0.000000 4 C 2.858808 2.447169 1.340880 0.000000 5 H 1.088623 2.120012 3.447544 3.946658 0.000000 6 H 2.116997 1.087566 2.203274 3.399277 2.464200 7 H 3.399277 2.203274 1.087566 2.116997 4.308373 8 H 3.946658 3.447544 2.120012 1.088623 5.034841 9 C 2.548965 2.876722 2.484526 1.511148 3.516967 10 H 3.012794 3.344920 3.032518 2.134561 3.867973 11 H 3.460359 3.859810 3.326392 2.151426 4.368514 12 C 1.511148 2.484526 2.876722 2.548965 2.234811 13 H 2.134561 3.032518 3.344920 3.012794 2.693264 14 H 2.151426 3.326392 3.859810 3.460359 2.469398 6 7 8 9 10 6 H 0.000000 7 H 2.500198 0.000000 8 H 4.308373 2.464200 0.000000 9 C 3.952134 3.484244 2.234811 0.000000 10 H 4.334328 3.976829 2.693264 1.103953 0.000000 11 H 4.945266 4.231457 2.469398 1.096722 1.749623 12 C 3.484244 3.952134 3.516967 1.545849 2.184126 13 H 3.976829 4.334328 3.867973 2.184126 3.060110 14 H 4.231457 4.945266 4.368514 2.177028 2.390864 11 12 13 14 11 H 0.000000 12 C 2.177028 0.000000 13 H 2.390864 1.103953 0.000000 14 H 2.625005 1.096722 1.749623 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041066 1.428814 0.120990 2 6 0 0.041066 0.734424 1.265120 3 6 0 -0.041066 -0.734424 1.265120 4 6 0 0.041066 -1.428814 0.120990 5 1 0 -0.024144 2.517305 0.119898 6 1 0 0.144019 1.241775 2.221570 7 1 0 -0.144019 -1.241775 2.221570 8 1 0 0.024144 -2.517305 0.119898 9 6 0 0.254104 -0.729961 -1.201805 10 1 0 1.332120 -0.752679 -1.438617 11 1 0 -0.231675 -1.291894 -2.008682 12 6 0 -0.254104 0.729961 -1.201805 13 1 0 -1.332120 0.752679 -1.438617 14 1 0 0.231675 1.291894 -2.008682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298891 5.0253620 2.6430840 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1139283676 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.31D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006381 Ang= -0.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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 symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418612411 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023399 0.000964496 -0.001747202 2 6 -0.001028013 -0.002806715 0.001293403 3 6 0.001028013 0.002806715 0.001293403 4 6 0.000023399 -0.000964496 -0.001747202 5 1 0.000549779 -0.000350676 0.000935811 6 1 0.000173240 0.000502354 -0.000189436 7 1 -0.000173240 -0.000502354 -0.000189436 8 1 -0.000549779 0.000350676 0.000935811 9 6 0.000475171 0.000834584 -0.000724527 10 1 -0.000248503 0.000552984 0.000794215 11 1 -0.000048474 0.000386534 -0.000362264 12 6 -0.000475171 -0.000834584 -0.000724527 13 1 0.000248503 -0.000552984 0.000794215 14 1 0.000048474 -0.000386534 -0.000362264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806715 RMS 0.000949653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058039 RMS 0.000494823 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5977D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09466 0.09519 0.09748 0.12183 Eigenvalues --- 0.13984 0.15957 0.15996 0.15999 0.20855 Eigenvalues --- 0.21216 0.21999 0.28137 0.30894 0.31010 Eigenvalues --- 0.32234 0.32380 0.32885 0.33069 0.35147 Eigenvalues --- 0.35149 0.35183 0.35200 0.37450 0.53760 Eigenvalues --- 0.56288 RFO step: Lambda=-2.37072608D-04 EMin= 5.04417966D-03 Quartic linear search produced a step of 0.10575. Iteration 1 RMS(Cart)= 0.02041600 RMS(Int)= 0.00023863 Iteration 2 RMS(Cart)= 0.00026615 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007490 ClnCor: largest displacement from symmetrization is 2.34D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53390 0.00107 -0.00028 0.00238 0.00215 2.53604 R2 2.05720 -0.00033 0.00036 -0.00109 -0.00073 2.05647 R3 2.85566 0.00044 0.00186 0.00087 0.00270 2.85836 R4 2.78006 -0.00206 0.00129 -0.00561 -0.00426 2.77580 R5 2.05520 0.00008 0.00009 0.00025 0.00035 2.05555 R6 2.53390 0.00107 -0.00028 0.00238 0.00215 2.53604 R7 2.05520 0.00008 0.00009 0.00025 0.00035 2.05555 R8 2.05720 -0.00033 0.00036 -0.00109 -0.00073 2.05647 R9 2.85566 0.00044 0.00186 0.00087 0.00270 2.85836 R10 2.08617 -0.00044 -0.00163 -0.00127 -0.00290 2.08327 R11 2.07250 0.00009 -0.00212 0.00059 -0.00153 2.07098 R12 2.92123 -0.00138 0.00107 -0.00645 -0.00547 2.91576 R13 2.08617 -0.00044 -0.00163 -0.00127 -0.00290 2.08327 R14 2.07250 0.00009 -0.00212 0.00059 -0.00153 2.07098 A1 2.11496 -0.00108 -0.00223 -0.00560 -0.00778 2.10718 A2 2.11304 0.00009 -0.00155 -0.00219 -0.00390 2.10914 A3 2.05299 0.00099 0.00359 0.00776 0.01139 2.06437 A4 2.11021 -0.00006 0.00055 -0.00128 -0.00079 2.10942 A5 2.11135 -0.00052 -0.00263 -0.00272 -0.00535 2.10600 A6 2.06129 0.00058 0.00205 0.00423 0.00628 2.06757 A7 2.11021 -0.00006 0.00055 -0.00128 -0.00079 2.10942 A8 2.06129 0.00058 0.00205 0.00423 0.00628 2.06757 A9 2.11135 -0.00052 -0.00263 -0.00272 -0.00535 2.10600 A10 2.11496 -0.00108 -0.00223 -0.00560 -0.00778 2.10718 A11 2.11304 0.00009 -0.00155 -0.00219 -0.00390 2.10914 A12 2.05299 0.00099 0.00359 0.00776 0.01139 2.06437 A13 1.89223 0.00001 0.00083 -0.00157 -0.00067 1.89156 A14 1.92263 0.00034 -0.00032 0.00657 0.00632 1.92894 A15 1.97187 -0.00008 -0.00073 -0.00598 -0.00700 1.96487 A16 1.83814 0.00029 -0.00103 0.00596 0.00489 1.84302 A17 1.91821 -0.00011 0.00061 -0.00213 -0.00150 1.91672 A18 1.91588 -0.00042 0.00063 -0.00201 -0.00125 1.91463 A19 1.97187 -0.00008 -0.00073 -0.00598 -0.00700 1.96487 A20 1.89223 0.00001 0.00083 -0.00157 -0.00067 1.89156 A21 1.92263 0.00034 -0.00032 0.00657 0.00632 1.92894 A22 1.91821 -0.00011 0.00061 -0.00213 -0.00150 1.91672 A23 1.91588 -0.00042 0.00063 -0.00201 -0.00125 1.91463 A24 1.83814 0.00029 -0.00103 0.00596 0.00489 1.84302 D1 3.09485 0.00021 -0.00434 0.00951 0.00527 3.10013 D2 -0.01848 -0.00001 -0.00109 -0.00010 -0.00112 -0.01960 D3 0.02617 0.00010 -0.00010 0.00963 0.00950 0.03567 D4 -3.08717 -0.00011 0.00314 0.00003 0.00311 -3.08406 D5 -0.44820 -0.00024 -0.00423 -0.02737 -0.03157 -0.47978 D6 1.68235 -0.00042 -0.00335 -0.03513 -0.03851 1.64385 D7 -2.59788 0.00011 -0.00429 -0.02538 -0.02963 -2.62751 D8 2.76379 -0.00026 -0.00004 -0.02672 -0.02669 2.73711 D9 -1.38884 -0.00044 0.00084 -0.03448 -0.03362 -1.42246 D10 0.61412 0.00008 -0.00010 -0.02473 -0.02474 0.58937 D11 0.21034 -0.00020 0.00258 -0.00018 0.00240 0.21274 D12 -2.95872 -0.00001 -0.00057 0.00905 0.00848 -2.95024 D13 -2.95872 -0.00001 -0.00057 0.00905 0.00848 -2.95024 D14 0.15540 0.00018 -0.00372 0.01827 0.01456 0.16996 D15 3.09485 0.00021 -0.00434 0.00951 0.00527 3.10013 D16 0.02617 0.00010 -0.00010 0.00963 0.00950 0.03567 D17 -0.01848 -0.00001 -0.00109 -0.00010 -0.00112 -0.01960 D18 -3.08717 -0.00011 0.00314 0.00003 0.00311 -3.08406 D19 1.68235 -0.00042 -0.00335 -0.03513 -0.03851 1.64385 D20 -2.59788 0.00011 -0.00429 -0.02538 -0.02963 -2.62751 D21 -0.44820 -0.00024 -0.00423 -0.02737 -0.03157 -0.47978 D22 -1.38884 -0.00044 0.00084 -0.03448 -0.03362 -1.42246 D23 0.61412 0.00008 -0.00010 -0.02473 -0.02474 0.58937 D24 2.76379 -0.00026 -0.00004 -0.02672 -0.02669 2.73711 D25 0.62989 0.00007 0.00642 0.03373 0.04015 0.67004 D26 -1.48602 0.00019 0.00541 0.04134 0.04678 -1.43924 D27 2.78330 0.00015 0.00595 0.03651 0.04246 2.82575 D28 -1.48602 0.00019 0.00541 0.04134 0.04678 -1.43924 D29 2.68125 0.00031 0.00441 0.04895 0.05342 2.73467 D30 0.66739 0.00027 0.00495 0.04412 0.04909 0.71648 D31 2.78330 0.00015 0.00595 0.03651 0.04246 2.82575 D32 0.66739 0.00027 0.00495 0.04412 0.04909 0.71648 D33 -1.34648 0.00022 0.00549 0.03929 0.04476 -1.30172 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.066510 0.001800 NO RMS Displacement 0.020460 0.001200 NO Predicted change in Energy=-1.323999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005049 1.428073 0.112441 2 6 0 0.060314 0.731963 1.257938 3 6 0 -0.060314 -0.731963 1.257938 4 6 0 0.005049 -1.428073 0.112441 5 1 0 0.046050 2.515093 0.118572 6 1 0 0.183777 1.241954 2.210757 7 1 0 -0.183777 -1.241954 2.210757 8 1 0 -0.046050 -2.515093 0.118572 9 6 0 0.250649 -0.729626 -1.206553 10 1 0 1.332714 -0.753133 -1.416113 11 1 0 -0.220530 -1.282114 -2.027390 12 6 0 -0.250649 0.729626 -1.206553 13 1 0 -1.332714 0.753133 -1.416113 14 1 0 0.220530 1.282114 -2.027390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342015 0.000000 3 C 2.445603 1.468888 0.000000 4 C 2.856163 2.445603 1.342015 0.000000 5 H 1.088238 2.116108 3.442796 3.943384 0.000000 6 H 2.115000 1.087749 2.205401 3.400576 2.452976 7 H 3.400576 2.205401 1.087749 2.115000 4.306445 8 H 3.943384 3.442796 2.116108 1.088238 5.031030 9 C 2.541808 2.871617 2.484033 1.512578 3.510843 10 H 2.980561 3.312863 3.015215 2.134178 3.833023 11 H 3.459830 3.863776 3.334924 2.156633 4.369783 12 C 1.512578 2.484033 2.871617 2.541808 2.243185 13 H 2.134178 3.015215 3.312863 2.980561 2.713070 14 H 2.156633 3.334924 3.863776 3.459830 2.481096 6 7 8 9 10 6 H 0.000000 7 H 2.510955 0.000000 8 H 4.306445 2.452976 0.000000 9 C 3.945834 3.482702 2.243185 0.000000 10 H 4.295883 3.961424 2.713070 1.102421 0.000000 11 H 4.949371 4.238497 2.481096 1.095914 1.751013 12 C 3.482702 3.945834 3.510843 1.542956 2.179340 13 H 3.961424 4.295883 3.833023 2.179340 3.061591 14 H 4.238497 4.949371 4.369783 2.172965 2.398508 11 12 13 14 11 H 0.000000 12 C 2.172965 0.000000 13 H 2.398508 1.102421 0.000000 14 H 2.601883 1.095914 1.751013 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041573 1.427476 0.118405 2 6 0 0.041573 0.733266 1.263903 3 6 0 -0.041573 -0.733266 1.263903 4 6 0 0.041573 -1.427476 0.118405 5 1 0 -0.018293 2.515448 0.124536 6 1 0 0.151952 1.246248 2.216722 7 1 0 -0.151952 -1.246248 2.216722 8 1 0 0.018293 -2.515448 0.124536 9 6 0 0.269228 -0.722976 -1.200588 10 1 0 1.351540 -0.718800 -1.410148 11 1 0 -0.187665 -1.287335 -2.021426 12 6 0 -0.269228 0.722976 -1.200588 13 1 0 -1.351540 0.718800 -1.410148 14 1 0 0.187665 1.287335 -2.021426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415599 5.0269097 2.6530493 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2652121787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.62D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002752 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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 symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418803309 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319310 0.000314072 -0.000965855 2 6 -0.000168627 -0.001289865 0.000600988 3 6 0.000168627 0.001289865 0.000600988 4 6 0.000319310 -0.000314072 -0.000965855 5 1 0.000305676 -0.000150420 0.000000095 6 1 0.000119476 -0.000043696 -0.000013924 7 1 -0.000119476 0.000043696 -0.000013924 8 1 -0.000305676 0.000150420 0.000000095 9 6 -0.000572670 0.000159175 0.000494237 10 1 0.000624930 0.000375968 0.000335765 11 1 -0.000144678 -0.000187618 -0.000451307 12 6 0.000572670 -0.000159175 0.000494237 13 1 -0.000624930 -0.000375968 0.000335765 14 1 0.000144678 0.000187618 -0.000451307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289865 RMS 0.000479150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036119 RMS 0.000246823 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3993D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05907 0.09302 0.09441 0.09776 0.12119 Eigenvalues --- 0.15935 0.15951 0.15998 0.16171 0.20719 Eigenvalues --- 0.21132 0.21999 0.28055 0.30997 0.31656 Eigenvalues --- 0.32380 0.32864 0.32885 0.34527 0.35149 Eigenvalues --- 0.35156 0.35183 0.35218 0.37885 0.53724 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54262980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85754 -0.85754 Iteration 1 RMS(Cart)= 0.03196579 RMS(Int)= 0.00056195 Iteration 2 RMS(Cart)= 0.00063471 RMS(Int)= 0.00018068 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018068 ClnCor: largest displacement from symmetrization is 9.43D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53604 0.00066 0.00184 0.00104 0.00296 2.53901 R2 2.05647 -0.00014 -0.00062 0.00002 -0.00060 2.05587 R3 2.85836 -0.00039 0.00232 -0.00238 -0.00013 2.85823 R4 2.77580 -0.00104 -0.00365 -0.00068 -0.00417 2.77162 R5 2.05555 -0.00002 0.00030 -0.00019 0.00011 2.05565 R6 2.53604 0.00066 0.00184 0.00104 0.00296 2.53901 R7 2.05555 -0.00002 0.00030 -0.00019 0.00011 2.05565 R8 2.05647 -0.00014 -0.00062 0.00002 -0.00060 2.05587 R9 2.85836 -0.00039 0.00232 -0.00238 -0.00013 2.85823 R10 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R11 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07118 R12 2.91576 -0.00048 -0.00469 -0.00039 -0.00525 2.91051 R13 2.08327 0.00054 -0.00248 0.00297 0.00049 2.08376 R14 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07118 A1 2.10718 -0.00004 -0.00667 0.00359 -0.00288 2.10430 A2 2.10914 -0.00003 -0.00334 -0.00350 -0.00724 2.10190 A3 2.06437 0.00007 0.00976 0.00011 0.01007 2.07444 A4 2.10942 -0.00005 -0.00068 -0.00101 -0.00188 2.10754 A5 2.10600 0.00005 -0.00459 0.00161 -0.00289 2.10311 A6 2.06757 -0.00001 0.00538 -0.00072 0.00475 2.07231 A7 2.10942 -0.00005 -0.00068 -0.00101 -0.00188 2.10754 A8 2.06757 -0.00001 0.00538 -0.00072 0.00475 2.07231 A9 2.10600 0.00005 -0.00459 0.00161 -0.00289 2.10311 A10 2.10718 -0.00004 -0.00667 0.00359 -0.00288 2.10430 A11 2.10914 -0.00003 -0.00334 -0.00350 -0.00724 2.10190 A12 2.06437 0.00007 0.00976 0.00011 0.01007 2.07444 A13 1.89156 0.00004 -0.00057 -0.00020 -0.00064 1.89092 A14 1.92894 0.00000 0.00542 0.00087 0.00652 1.93546 A15 1.96487 0.00004 -0.00600 -0.00401 -0.01076 1.95411 A16 1.84302 0.00017 0.00419 0.00222 0.00630 1.84932 A17 1.91672 -0.00017 -0.00128 -0.00164 -0.00284 1.91388 A18 1.91463 -0.00007 -0.00107 0.00310 0.00233 1.91696 A19 1.96487 0.00004 -0.00600 -0.00401 -0.01076 1.95411 A20 1.89156 0.00004 -0.00057 -0.00020 -0.00064 1.89092 A21 1.92894 0.00000 0.00542 0.00087 0.00652 1.93546 A22 1.91672 -0.00017 -0.00128 -0.00164 -0.00284 1.91388 A23 1.91463 -0.00007 -0.00107 0.00310 0.00233 1.91696 A24 1.84302 0.00017 0.00419 0.00222 0.00630 1.84932 D1 3.10013 0.00002 0.00452 -0.00405 0.00054 3.10067 D2 -0.01960 0.00002 -0.00096 0.00286 0.00195 -0.01766 D3 0.03567 -0.00006 0.00815 -0.00723 0.00090 0.03658 D4 -3.08406 -0.00007 0.00267 -0.00032 0.00231 -3.08175 D5 -0.47978 -0.00007 -0.02708 -0.01545 -0.04243 -0.52220 D6 1.64385 -0.00023 -0.03302 -0.02026 -0.05330 1.59055 D7 -2.62751 0.00000 -0.02541 -0.01724 -0.04251 -2.67002 D8 2.73711 -0.00014 -0.02289 -0.01871 -0.04153 2.69558 D9 -1.42246 -0.00031 -0.02883 -0.02352 -0.05240 -1.47485 D10 0.58937 -0.00008 -0.02122 -0.02051 -0.04161 0.54776 D11 0.21274 0.00007 0.00206 0.02009 0.02206 0.23480 D12 -2.95024 0.00008 0.00727 0.01335 0.02059 -2.92965 D13 -2.95024 0.00008 0.00727 0.01335 0.02059 -2.92965 D14 0.16996 0.00009 0.01248 0.00661 0.01912 0.18908 D15 3.10013 0.00002 0.00452 -0.00405 0.00054 3.10067 D16 0.03567 -0.00006 0.00815 -0.00723 0.00090 0.03658 D17 -0.01960 0.00002 -0.00096 0.00286 0.00195 -0.01766 D18 -3.08406 -0.00007 0.00267 -0.00032 0.00231 -3.08175 D19 1.64385 -0.00023 -0.03302 -0.02026 -0.05330 1.59055 D20 -2.62751 0.00000 -0.02541 -0.01724 -0.04251 -2.67002 D21 -0.47978 -0.00007 -0.02708 -0.01545 -0.04243 -0.52220 D22 -1.42246 -0.00031 -0.02883 -0.02352 -0.05240 -1.47485 D23 0.58937 -0.00008 -0.02122 -0.02051 -0.04161 0.54776 D24 2.73711 -0.00014 -0.02289 -0.01871 -0.04153 2.69558 D25 0.67004 0.00012 0.03443 0.02672 0.06111 0.73115 D26 -1.43924 0.00017 0.04012 0.03081 0.07096 -1.36828 D27 2.82575 0.00010 0.03641 0.02730 0.06365 2.88940 D28 -1.43924 0.00017 0.04012 0.03081 0.07096 -1.36828 D29 2.73467 0.00021 0.04581 0.03489 0.08081 2.81548 D30 0.71648 0.00014 0.04210 0.03138 0.07349 0.78997 D31 2.82575 0.00010 0.03641 0.02730 0.06365 2.88940 D32 0.71648 0.00014 0.04210 0.03138 0.07349 0.78997 D33 -1.30172 0.00008 0.03838 0.02788 0.06618 -1.23554 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105348 0.001800 NO RMS Displacement 0.032089 0.001200 NO Predicted change in Energy=-9.247596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007879 1.426765 0.105466 2 6 0 0.073544 0.729643 1.252168 3 6 0 -0.073544 -0.729643 1.252168 4 6 0 -0.007879 -1.426765 0.105466 5 1 0 0.079411 2.512306 0.113051 6 1 0 0.215578 1.240944 2.201756 7 1 0 -0.215578 -1.240944 2.201756 8 1 0 -0.079411 -2.512306 0.113051 9 6 0 0.266672 -0.722442 -1.204588 10 1 0 1.356367 -0.715598 -1.373161 11 1 0 -0.164782 -1.278098 -2.045038 12 6 0 -0.266672 0.722442 -1.204588 13 1 0 -1.356367 0.715598 -1.373161 14 1 0 0.164782 1.278098 -2.045038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.443696 1.466679 0.000000 4 C 2.853574 2.443696 1.343584 0.000000 5 H 1.087921 2.115540 3.439653 3.940045 0.000000 6 H 2.114734 1.087805 2.206473 3.400153 2.448998 7 H 3.400153 2.206473 1.087805 2.114734 4.305414 8 H 3.940045 3.439653 2.115540 1.087921 5.027121 9 C 2.530278 2.860332 2.480212 1.512512 3.497833 10 H 2.931634 3.259863 2.989514 2.133838 3.776083 11 H 3.459879 3.867737 3.343754 2.161339 4.368540 12 C 1.512512 2.480212 2.860332 2.530278 2.249346 13 H 2.133838 2.989514 3.259863 2.931634 2.738328 14 H 2.161339 3.343754 3.867737 3.459879 2.487550 6 7 8 9 10 6 H 0.000000 7 H 2.519061 0.000000 8 H 4.305414 2.448998 0.000000 9 C 3.932007 3.479165 2.249346 0.000000 10 H 4.231960 3.940435 2.738328 1.102678 0.000000 11 H 4.952323 4.247260 2.487550 1.096021 1.755483 12 C 3.479165 3.932007 3.497833 1.540177 2.175002 13 H 3.940435 4.231960 3.776083 2.175002 3.067124 14 H 4.247260 4.952323 4.368540 2.172303 2.417875 11 12 13 14 11 H 0.000000 12 C 2.172303 0.000000 13 H 2.417875 1.102678 0.000000 14 H 2.577354 1.096021 1.755483 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045961 1.426047 0.113880 2 6 0 0.045961 0.731898 1.260582 3 6 0 -0.045961 -0.731898 1.260582 4 6 0 0.045961 -1.426047 0.113880 5 1 0 -0.015440 2.513513 0.121465 6 1 0 0.168602 1.248195 2.210170 7 1 0 -0.168602 -1.248195 2.210170 8 1 0 0.015440 -2.513513 0.121465 9 6 0 0.293742 -0.711865 -1.196174 10 1 0 1.382402 -0.663910 -1.364746 11 1 0 -0.116440 -1.283406 -2.036623 12 6 0 -0.293742 0.711865 -1.196174 13 1 0 -1.382402 0.663910 -1.364746 14 1 0 0.116440 1.283406 -2.036623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529113 5.0396780 2.6713639 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5260998179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004885 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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 symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418903212 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286181 -0.000285182 0.000395481 2 6 -0.000130556 0.000494254 -0.000199278 3 6 0.000130556 -0.000494254 -0.000199278 4 6 0.000286181 0.000285182 0.000395481 5 1 0.000112678 -0.000023659 -0.000465234 6 1 0.000115701 -0.000374128 0.000145698 7 1 -0.000115701 0.000374128 0.000145698 8 1 -0.000112678 0.000023659 -0.000465234 9 6 -0.000856506 -0.000170108 0.000413598 10 1 0.000511836 0.000222582 -0.000132693 11 1 -0.000046855 -0.000234900 -0.000157571 12 6 0.000856506 0.000170108 0.000413598 13 1 -0.000511836 -0.000222582 -0.000132693 14 1 0.000046855 0.000234900 -0.000157571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856506 RMS 0.000335935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526939 RMS 0.000191484 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.99D-05 DEPred=-9.25D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0806D-01 8.0230D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09107 0.09332 0.09748 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17829 0.20517 Eigenvalues --- 0.20999 0.21999 0.27907 0.30974 0.31590 Eigenvalues --- 0.32380 0.32885 0.32916 0.35091 0.35149 Eigenvalues --- 0.35183 0.35191 0.35453 0.37434 0.53665 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68553498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19693 -0.48935 0.29243 Iteration 1 RMS(Cart)= 0.00255797 RMS(Int)= 0.00004241 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00004199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004199 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R2 2.05587 -0.00002 0.00009 -0.00014 -0.00004 2.05583 R3 2.85823 -0.00026 -0.00082 0.00042 -0.00037 2.85786 R4 2.77162 0.00007 0.00042 -0.00011 0.00027 2.77189 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.53901 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R7 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R8 2.05587 -0.00002 0.00009 -0.00014 -0.00004 2.05583 R9 2.85823 -0.00026 -0.00082 0.00042 -0.00037 2.85786 R10 2.08376 0.00053 0.00094 0.00044 0.00138 2.08514 R11 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R12 2.91051 -0.00015 0.00056 -0.00131 -0.00070 2.90982 R13 2.08376 0.00053 0.00094 0.00044 0.00138 2.08514 R14 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 A1 2.10430 0.00045 0.00171 0.00102 0.00268 2.10698 A2 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A3 2.07444 -0.00046 -0.00135 -0.00104 -0.00244 2.07200 A4 2.10754 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A5 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A6 2.07231 -0.00038 -0.00090 -0.00132 -0.00224 2.07007 A7 2.10754 -0.00004 -0.00014 -0.00017 -0.00027 2.10726 A8 2.07231 -0.00038 -0.00090 -0.00132 -0.00224 2.07007 A9 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A10 2.10430 0.00045 0.00171 0.00102 0.00268 2.10698 A11 2.10190 0.00001 -0.00029 0.00033 0.00013 2.10203 A12 2.07444 -0.00046 -0.00135 -0.00104 -0.00244 2.07200 A13 1.89092 0.00009 0.00007 0.00108 0.00113 1.89205 A14 1.93546 -0.00006 -0.00056 0.00046 -0.00016 1.93531 A15 1.95411 0.00005 -0.00007 -0.00012 -0.00002 1.95409 A16 1.84932 0.00002 -0.00019 0.00012 -0.00004 1.84929 A17 1.91388 -0.00018 -0.00012 -0.00204 -0.00219 1.91169 A18 1.91696 0.00008 0.00082 0.00047 0.00123 1.91819 A19 1.95411 0.00005 -0.00007 -0.00012 -0.00002 1.95409 A20 1.89092 0.00009 0.00007 0.00108 0.00113 1.89205 A21 1.93546 -0.00006 -0.00056 0.00046 -0.00016 1.93531 A22 1.91388 -0.00018 -0.00012 -0.00204 -0.00219 1.91169 A23 1.91696 0.00008 0.00082 0.00047 0.00123 1.91819 A24 1.84932 0.00002 -0.00019 0.00012 -0.00004 1.84929 D1 3.10067 0.00001 -0.00144 0.00614 0.00469 3.10536 D2 -0.01766 -0.00002 0.00071 0.00063 0.00133 -0.01633 D3 0.03658 -0.00003 -0.00260 0.00152 -0.00107 0.03550 D4 -3.08175 -0.00006 -0.00045 -0.00399 -0.00444 -3.08619 D5 -0.52220 0.00006 0.00088 -0.00071 0.00015 -0.52205 D6 1.59055 -0.00008 0.00077 -0.00261 -0.00184 1.58872 D7 -2.67002 -0.00004 0.00029 -0.00157 -0.00131 -2.67133 D8 2.69558 -0.00003 -0.00037 -0.00534 -0.00572 2.68985 D9 -1.47485 -0.00017 -0.00049 -0.00724 -0.00771 -1.48257 D10 0.54776 -0.00013 -0.00096 -0.00620 -0.00719 0.54057 D11 0.23480 0.00002 0.00364 -0.00213 0.00154 0.23634 D12 -2.92965 0.00006 0.00158 0.00332 0.00490 -2.92475 D13 -2.92965 0.00006 0.00158 0.00332 0.00490 -2.92475 D14 0.18908 0.00010 -0.00049 0.00877 0.00827 0.19734 D15 3.10067 0.00001 -0.00144 0.00614 0.00469 3.10536 D16 0.03658 -0.00003 -0.00260 0.00152 -0.00107 0.03550 D17 -0.01766 -0.00002 0.00071 0.00063 0.00133 -0.01633 D18 -3.08175 -0.00006 -0.00045 -0.00399 -0.00444 -3.08619 D19 1.59055 -0.00008 0.00077 -0.00261 -0.00184 1.58872 D20 -2.67002 -0.00004 0.00029 -0.00157 -0.00131 -2.67133 D21 -0.52220 0.00006 0.00088 -0.00071 0.00015 -0.52205 D22 -1.47485 -0.00017 -0.00049 -0.00724 -0.00771 -1.48257 D23 0.54776 -0.00013 -0.00096 -0.00620 -0.00719 0.54057 D24 2.69558 -0.00003 -0.00037 -0.00534 -0.00572 2.68985 D25 0.73115 -0.00003 0.00029 -0.00001 0.00030 0.73145 D26 -1.36828 -0.00005 0.00029 0.00008 0.00037 -1.36790 D27 2.88940 -0.00002 0.00012 0.00084 0.00098 2.89038 D28 -1.36828 -0.00005 0.00029 0.00008 0.00037 -1.36790 D29 2.81548 -0.00007 0.00029 0.00018 0.00045 2.81592 D30 0.78997 -0.00004 0.00012 0.00094 0.00105 0.79102 D31 2.88940 -0.00002 0.00012 0.00084 0.00098 2.89038 D32 0.78997 -0.00004 0.00012 0.00094 0.00105 0.79102 D33 -1.23554 0.00000 -0.00006 0.00169 0.00165 -1.23388 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007407 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-7.174465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006722 1.426555 0.105822 2 6 0 0.073430 0.729726 1.252512 3 6 0 -0.073430 -0.729726 1.252512 4 6 0 -0.006722 -1.426555 0.105822 5 1 0 0.082120 2.511831 0.109810 6 1 0 0.219178 1.238499 2.202849 7 1 0 -0.219178 -1.238499 2.202849 8 1 0 -0.082120 -2.511831 0.109810 9 6 0 0.267309 -0.722010 -1.203995 10 1 0 1.357714 -0.711678 -1.372582 11 1 0 -0.162368 -1.279068 -2.044763 12 6 0 -0.267309 0.722010 -1.203995 13 1 0 -1.357714 0.711678 -1.372582 14 1 0 0.162368 1.279068 -2.044763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.443536 1.466822 0.000000 4 C 2.853142 2.443536 1.343473 0.000000 5 H 1.087899 2.117012 3.440589 3.939390 0.000000 6 H 2.116135 1.087766 2.205146 3.398686 2.453767 7 H 3.398686 2.205146 1.087766 2.116135 4.305411 8 H 3.939390 3.440589 2.117012 1.087899 5.026345 9 C 2.529794 2.859991 2.480038 1.512316 3.495440 10 H 2.929659 3.258550 2.989918 2.135044 3.770362 11 H 3.460348 3.868188 3.343906 2.161249 4.367250 12 C 1.512316 2.480038 2.859991 2.529794 2.247586 13 H 2.135044 2.989918 3.258550 2.929659 2.740649 14 H 2.161249 3.343906 3.868188 3.460348 2.483612 6 7 8 9 10 6 H 0.000000 7 H 2.515487 0.000000 8 H 4.305411 2.453767 0.000000 9 C 3.930967 3.479945 2.247586 0.000000 10 H 4.228849 3.943074 2.740649 1.103408 0.000000 11 H 4.952367 4.248186 2.483612 1.096279 1.756248 12 C 3.479945 3.930967 3.495440 1.539808 2.173610 13 H 3.943074 4.228849 3.770362 2.173610 3.065858 14 H 4.248186 4.952367 4.367250 2.173066 2.417385 11 12 13 14 11 H 0.000000 12 C 2.173066 0.000000 13 H 2.417385 1.103408 0.000000 14 H 2.578666 1.096279 1.756248 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046273 1.425820 0.113943 2 6 0 0.046273 0.731950 1.260632 3 6 0 -0.046273 -0.731950 1.260632 4 6 0 0.046273 -1.425820 0.113943 5 1 0 -0.011239 2.513148 0.117931 6 1 0 0.173022 1.245786 2.210970 7 1 0 -0.173022 -1.245786 2.210970 8 1 0 0.011239 -2.513148 0.117931 9 6 0 0.293944 -0.711582 -1.195874 10 1 0 1.383212 -0.660754 -1.364461 11 1 0 -0.114745 -1.284217 -2.036643 12 6 0 -0.293944 0.711582 -1.195874 13 1 0 -1.383212 0.660754 -1.364461 14 1 0 0.114745 1.284217 -2.036643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545591 5.0394330 2.6721780 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5386325624 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.99D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000106 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418914825 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029359 -0.000107430 0.000186887 2 6 0.000116598 0.000297331 -0.000160775 3 6 -0.000116598 -0.000297331 -0.000160775 4 6 0.000029359 0.000107430 0.000186887 5 1 -0.000010513 -0.000004522 -0.000148479 6 1 0.000016210 -0.000110726 0.000051319 7 1 -0.000016210 0.000110726 0.000051319 8 1 0.000010513 0.000004522 -0.000148479 9 6 -0.000045418 0.000006487 0.000107910 10 1 0.000135418 -0.000008393 -0.000017163 11 1 -0.000011900 -0.000079316 -0.000019699 12 6 0.000045418 -0.000006487 0.000107910 13 1 -0.000135418 0.000008393 -0.000017163 14 1 0.000011900 0.000079316 -0.000019699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297331 RMS 0.000109498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151051 RMS 0.000064188 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=-7.17D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3493D+00 7.2480D-02 Trust test= 1.62D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01331 0.01633 0.01980 Eigenvalues --- 0.02217 0.02345 0.03810 0.04208 0.05462 Eigenvalues --- 0.06005 0.09208 0.09330 0.09674 0.12030 Eigenvalues --- 0.12787 0.15956 0.15979 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28079 0.30974 0.31619 Eigenvalues --- 0.32380 0.32398 0.32885 0.33334 0.35149 Eigenvalues --- 0.35149 0.35183 0.35220 0.37303 0.53664 Eigenvalues --- 0.56022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.23317961D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13402 0.01985 -0.33183 0.17795 Iteration 1 RMS(Cart)= 0.00222653 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 ClnCor: largest displacement from symmetrization is 2.76D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53880 -0.00012 0.00005 -0.00027 -0.00024 2.53856 R2 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R3 2.85786 -0.00009 -0.00055 0.00030 -0.00024 2.85762 R4 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R5 2.05558 0.00000 -0.00006 0.00004 -0.00001 2.05557 R6 2.53880 -0.00012 0.00005 -0.00027 -0.00024 2.53856 R7 2.05558 0.00000 -0.00006 0.00004 -0.00001 2.05557 R8 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R9 2.85786 -0.00009 -0.00055 0.00030 -0.00024 2.85762 R10 2.08514 0.00014 0.00078 -0.00022 0.00055 2.08569 R11 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R12 2.90982 0.00004 0.00007 -0.00020 -0.00011 2.90970 R13 2.08514 0.00014 0.00078 -0.00022 0.00055 2.08569 R14 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 A1 2.10698 0.00015 0.00130 0.00015 0.00143 2.10841 A2 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10168 A3 2.07200 -0.00015 -0.00080 -0.00015 -0.00098 2.07102 A4 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10694 A5 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A6 2.07007 -0.00012 -0.00069 -0.00026 -0.00095 2.06912 A7 2.10726 -0.00001 -0.00019 -0.00014 -0.00032 2.10694 A8 2.07007 -0.00012 -0.00069 -0.00026 -0.00095 2.06912 A9 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A10 2.10698 0.00015 0.00130 0.00015 0.00143 2.10841 A11 2.10203 0.00000 -0.00040 0.00000 -0.00036 2.10168 A12 2.07200 -0.00015 -0.00080 -0.00015 -0.00098 2.07102 A13 1.89205 0.00001 0.00017 0.00028 0.00044 1.89249 A14 1.93531 -0.00005 -0.00014 -0.00021 -0.00038 1.93492 A15 1.95409 -0.00001 -0.00041 -0.00036 -0.00068 1.95341 A16 1.84929 -0.00001 0.00010 -0.00001 0.00010 1.84938 A17 1.91169 0.00002 -0.00046 0.00052 0.00004 1.91173 A18 1.91819 0.00004 0.00074 -0.00017 0.00054 1.91872 A19 1.95409 -0.00001 -0.00041 -0.00036 -0.00068 1.95341 A20 1.89205 0.00001 0.00017 0.00028 0.00044 1.89249 A21 1.93531 -0.00005 -0.00014 -0.00021 -0.00038 1.93492 A22 1.91169 0.00002 -0.00046 0.00052 0.00004 1.91173 A23 1.91819 0.00004 0.00074 -0.00017 0.00054 1.91872 A24 1.84929 -0.00001 0.00010 -0.00001 0.00010 1.84938 D1 3.10536 -0.00003 -0.00023 0.00001 -0.00022 3.10515 D2 -0.01633 0.00000 0.00068 -0.00021 0.00047 -0.01586 D3 0.03550 -0.00003 -0.00170 -0.00006 -0.00176 0.03375 D4 -3.08619 0.00000 -0.00079 -0.00028 -0.00107 -3.08726 D5 -0.52205 -0.00001 -0.00089 -0.00098 -0.00188 -0.52393 D6 1.58872 0.00001 -0.00159 -0.00037 -0.00196 1.58676 D7 -2.67133 -0.00002 -0.00144 -0.00034 -0.00180 -2.67313 D8 2.68985 -0.00002 -0.00241 -0.00107 -0.00348 2.68637 D9 -1.48257 0.00000 -0.00311 -0.00046 -0.00356 -1.48613 D10 0.54057 -0.00003 -0.00296 -0.00043 -0.00340 0.53717 D11 0.23634 0.00007 0.00317 0.00064 0.00382 0.24016 D12 -2.92475 0.00004 0.00232 0.00086 0.00318 -2.92157 D13 -2.92475 0.00004 0.00232 0.00086 0.00318 -2.92157 D14 0.19734 0.00001 0.00146 0.00107 0.00253 0.19988 D15 3.10536 -0.00003 -0.00023 0.00001 -0.00022 3.10515 D16 0.03550 -0.00003 -0.00170 -0.00006 -0.00176 0.03375 D17 -0.01633 0.00000 0.00068 -0.00021 0.00047 -0.01586 D18 -3.08619 0.00000 -0.00079 -0.00028 -0.00107 -3.08726 D19 1.58872 0.00001 -0.00159 -0.00037 -0.00196 1.58676 D20 -2.67133 -0.00002 -0.00144 -0.00034 -0.00180 -2.67313 D21 -0.52205 -0.00001 -0.00089 -0.00098 -0.00188 -0.52393 D22 -1.48257 0.00000 -0.00311 -0.00046 -0.00356 -1.48613 D23 0.54057 -0.00003 -0.00296 -0.00043 -0.00340 0.53717 D24 2.68985 -0.00002 -0.00241 -0.00107 -0.00348 2.68637 D25 0.73145 0.00005 0.00230 0.00136 0.00367 0.73513 D26 -1.36790 0.00003 0.00264 0.00089 0.00354 -1.36437 D27 2.89038 0.00001 0.00237 0.00071 0.00309 2.89347 D28 -1.36790 0.00003 0.00264 0.00089 0.00354 -1.36437 D29 2.81592 0.00001 0.00299 0.00042 0.00340 2.81932 D30 0.79102 -0.00001 0.00271 0.00024 0.00295 0.79397 D31 2.89038 0.00001 0.00237 0.00071 0.00309 2.89347 D32 0.79102 -0.00001 0.00271 0.00024 0.00295 0.79397 D33 -1.23388 -0.00003 0.00244 0.00005 0.00250 -1.23138 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-1.702628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006969 1.426467 0.105632 2 6 0 0.074707 0.729726 1.252168 3 6 0 -0.074707 -0.729726 1.252168 4 6 0 -0.006969 -1.426467 0.105632 5 1 0 0.083854 2.511623 0.107816 6 1 0 0.222488 1.237209 2.202873 7 1 0 -0.222488 -1.237209 2.202873 8 1 0 -0.083854 -2.511623 0.107816 9 6 0 0.268542 -0.721521 -1.203510 10 1 0 1.359483 -0.709257 -1.370395 11 1 0 -0.158925 -1.279478 -2.044932 12 6 0 -0.268542 0.721521 -1.203510 13 1 0 -1.359483 0.709257 -1.370395 14 1 0 0.158925 1.279478 -2.044932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.443436 1.467080 0.000000 4 C 2.852968 2.443436 1.343347 0.000000 5 H 1.087879 2.117731 3.441079 3.939138 0.000000 6 H 2.116763 1.087758 2.204767 3.397975 2.456138 7 H 3.397975 2.204767 1.087758 2.116763 4.305444 8 H 3.939138 3.441079 2.117731 1.087879 5.026045 9 C 2.529056 2.859028 2.479565 1.512187 3.493838 10 H 2.927331 3.255635 2.989173 2.135471 3.766485 11 H 3.460432 3.868120 3.343679 2.160931 4.366431 12 C 1.512187 2.479565 2.859028 2.529056 2.246826 13 H 2.135471 2.989173 3.255635 2.927331 2.741688 14 H 2.160931 3.343679 3.868120 3.460432 2.481561 6 7 8 9 10 6 H 0.000000 7 H 2.514109 0.000000 8 H 4.305444 2.456138 0.000000 9 C 3.929655 3.480013 2.246826 0.000000 10 H 4.224894 3.943299 2.741688 1.103700 0.000000 11 H 4.952074 4.248491 2.481561 1.096374 1.756620 12 C 3.480013 3.929655 3.493838 1.539749 2.173808 13 H 3.943299 4.224894 3.766485 2.173808 3.066751 14 H 4.248491 4.952074 4.366431 2.173477 2.418969 11 12 13 14 11 H 0.000000 12 C 2.173477 0.000000 13 H 2.418969 1.103700 0.000000 14 H 2.578621 1.096374 1.756620 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047031 1.425708 0.113764 2 6 0 0.047031 0.732031 1.260300 3 6 0 -0.047031 -0.732031 1.260300 4 6 0 0.047031 -1.425708 0.113764 5 1 0 -0.011278 2.512997 0.115948 6 1 0 0.175497 1.244744 2.211005 7 1 0 -0.175497 -1.244744 2.211005 8 1 0 0.011278 -2.512997 0.115948 9 6 0 0.295661 -0.710839 -1.195378 10 1 0 1.385356 -0.657289 -1.362263 11 1 0 -0.110379 -1.284577 -2.036801 12 6 0 -0.295661 0.710839 -1.195378 13 1 0 -1.385356 0.657289 -1.362263 14 1 0 0.110379 1.284577 -2.036801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548064 5.0408216 2.6735810 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5568497901 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000332 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418916532 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023699 0.000004957 0.000053219 2 6 0.000004631 0.000091819 -0.000029890 3 6 -0.000004631 -0.000091819 -0.000029890 4 6 -0.000023699 -0.000004957 0.000053219 5 1 -0.000005586 0.000007142 -0.000000166 6 1 0.000002817 -0.000007293 0.000004189 7 1 -0.000002817 0.000007293 0.000004189 8 1 0.000005586 -0.000007142 -0.000000166 9 6 0.000050230 0.000047000 -0.000044633 10 1 -0.000033656 -0.000001252 0.000010195 11 1 0.000005758 -0.000005959 0.000007087 12 6 -0.000050230 -0.000047000 -0.000044633 13 1 0.000033656 0.000001252 0.000010195 14 1 -0.000005758 0.000005959 0.000007087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091819 RMS 0.000031627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070337 RMS 0.000013905 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= -1.71D-06 DEPred=-1.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3493D+00 4.7595D-02 Trust test= 1.00D+00 RLast= 1.59D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01336 0.01634 0.01976 Eigenvalues --- 0.02233 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05994 0.09007 0.09325 0.09573 0.12025 Eigenvalues --- 0.12308 0.15958 0.15987 0.15998 0.20509 Eigenvalues --- 0.20943 0.21999 0.28060 0.30971 0.31652 Eigenvalues --- 0.32380 0.32885 0.32972 0.33225 0.35147 Eigenvalues --- 0.35149 0.35183 0.35221 0.38175 0.53659 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.63193759D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25349 -0.28494 0.01616 0.05078 -0.03549 Iteration 1 RMS(Cart)= 0.00076353 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000652 ClnCor: largest displacement from symmetrization is 5.06D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00003 -0.00002 -0.00001 -0.00003 2.53853 R2 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R3 2.85762 0.00004 0.00005 0.00009 0.00014 2.85776 R4 2.77238 0.00007 0.00003 0.00019 0.00022 2.77260 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.53856 -0.00003 -0.00002 -0.00001 -0.00003 2.53853 R7 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85762 0.00004 0.00005 0.00009 0.00014 2.85776 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90970 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10841 0.00000 0.00005 0.00004 0.00009 2.10850 A2 2.10168 -0.00001 -0.00012 -0.00006 -0.00020 2.10148 A3 2.07102 0.00000 0.00008 0.00002 0.00010 2.07112 A4 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10689 A5 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A6 2.06912 -0.00001 -0.00002 -0.00005 -0.00006 2.06905 A7 2.10694 0.00000 -0.00007 0.00002 -0.00006 2.10689 A8 2.06912 -0.00001 -0.00002 -0.00005 -0.00006 2.06905 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10841 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10168 -0.00001 -0.00012 -0.00006 -0.00020 2.10148 A12 2.07102 0.00000 0.00008 0.00002 0.00010 2.07112 A13 1.89249 0.00000 0.00006 -0.00002 0.00004 1.89253 A14 1.93492 -0.00001 0.00003 -0.00004 0.00000 1.93492 A15 1.95341 0.00000 -0.00026 0.00002 -0.00027 1.95314 A16 1.84938 0.00000 0.00010 0.00000 0.00010 1.84948 A17 1.91173 0.00000 0.00007 -0.00009 -0.00002 1.91171 A18 1.91872 0.00001 0.00002 0.00013 0.00015 1.91888 A19 1.95341 0.00000 -0.00026 0.00002 -0.00027 1.95314 A20 1.89249 0.00000 0.00006 -0.00002 0.00004 1.89253 A21 1.93492 -0.00001 0.00003 -0.00004 0.00000 1.93492 A22 1.91173 0.00000 0.00007 -0.00009 -0.00002 1.91171 A23 1.91872 0.00001 0.00002 0.00013 0.00015 1.91888 A24 1.84938 0.00000 0.00010 0.00000 0.00010 1.84948 D1 3.10515 -0.00001 -0.00002 -0.00010 -0.00012 3.10503 D2 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D3 0.03375 0.00000 -0.00009 0.00005 -0.00004 0.03371 D4 -3.08726 0.00000 -0.00006 0.00000 -0.00006 -3.08732 D5 -0.52393 0.00000 -0.00095 -0.00008 -0.00103 -0.52495 D6 1.58676 0.00000 -0.00099 -0.00020 -0.00119 1.58557 D7 -2.67313 -0.00001 -0.00082 -0.00023 -0.00104 -2.67417 D8 2.68637 0.00000 -0.00101 0.00007 -0.00094 2.68543 D9 -1.48613 0.00000 -0.00105 -0.00005 -0.00110 -1.48723 D10 0.53717 0.00000 -0.00088 -0.00008 -0.00096 0.53621 D11 0.24016 0.00000 0.00067 -0.00005 0.00062 0.24078 D12 -2.92157 0.00000 0.00064 0.00001 0.00064 -2.92093 D13 -2.92157 0.00000 0.00064 0.00001 0.00064 -2.92093 D14 0.19988 0.00000 0.00061 0.00006 0.00067 0.20055 D15 3.10515 -0.00001 -0.00002 -0.00010 -0.00012 3.10503 D16 0.03375 0.00000 -0.00009 0.00005 -0.00004 0.03371 D17 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D18 -3.08726 0.00000 -0.00006 0.00000 -0.00006 -3.08732 D19 1.58676 0.00000 -0.00099 -0.00020 -0.00119 1.58557 D20 -2.67313 -0.00001 -0.00082 -0.00023 -0.00104 -2.67417 D21 -0.52393 0.00000 -0.00095 -0.00008 -0.00103 -0.52495 D22 -1.48613 0.00000 -0.00105 -0.00005 -0.00110 -1.48723 D23 0.53717 0.00000 -0.00088 -0.00008 -0.00096 0.53621 D24 2.68637 0.00000 -0.00101 0.00007 -0.00094 2.68543 D25 0.73513 0.00001 0.00141 0.00011 0.00152 0.73665 D26 -1.36437 0.00001 0.00146 0.00019 0.00165 -1.36272 D27 2.89347 0.00000 0.00129 0.00017 0.00145 2.89491 D28 -1.36437 0.00001 0.00146 0.00019 0.00165 -1.36272 D29 2.81932 0.00000 0.00151 0.00027 0.00178 2.82110 D30 0.79397 0.00000 0.00133 0.00025 0.00158 0.79555 D31 2.89347 0.00000 0.00129 0.00017 0.00145 2.89491 D32 0.79397 0.00000 0.00133 0.00025 0.00158 0.79555 D33 -1.23138 0.00000 0.00116 0.00022 0.00138 -1.23000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002558 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-5.009231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007288 1.426483 0.105500 2 6 0 0.075058 0.729748 1.252018 3 6 0 -0.075058 -0.729748 1.252018 4 6 0 -0.007288 -1.426483 0.105500 5 1 0 0.084557 2.511620 0.107543 6 1 0 0.223393 1.237068 2.202726 7 1 0 -0.223393 -1.237068 2.202726 8 1 0 -0.084557 -2.511620 0.107543 9 6 0 0.268943 -0.721327 -1.203462 10 1 0 1.359965 -0.708364 -1.369426 11 1 0 -0.157571 -1.279464 -2.045245 12 6 0 -0.268943 0.721327 -1.203462 13 1 0 -1.359965 0.708364 -1.369426 14 1 0 0.157571 1.279464 -2.045245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 H 1.087886 2.117777 3.441187 3.939174 0.000000 6 H 2.116822 1.087760 2.204832 3.397951 2.456328 7 H 3.397951 2.204832 1.087760 2.116822 4.305494 8 H 3.939174 3.441187 2.117777 1.087886 5.026085 9 C 2.528820 2.858775 2.479474 1.512260 3.493519 10 H 2.926211 3.254401 2.988598 2.135528 3.765156 11 H 3.460496 3.868203 3.343792 2.160996 4.366399 12 C 1.512260 2.479474 2.858775 2.528820 2.246964 13 H 2.135528 2.988598 3.254401 2.926211 2.742227 14 H 2.160996 3.343792 3.868203 3.460496 2.481539 6 7 8 9 10 6 H 0.000000 7 H 2.514153 0.000000 8 H 4.305494 2.456328 0.000000 9 C 3.929313 3.480014 2.246964 0.000000 10 H 4.223360 3.942945 2.742227 1.103649 0.000000 11 H 4.952103 4.248692 2.481539 1.096371 1.756645 12 C 3.480014 3.929313 3.493519 1.539665 2.173683 13 H 3.942945 4.223360 3.765156 2.173683 3.066779 14 H 4.248692 4.952103 4.366399 2.173515 2.419492 11 12 13 14 11 H 0.000000 12 C 2.173515 0.000000 13 H 2.419492 1.103649 0.000000 14 H 2.578261 1.096371 1.756645 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047155 1.425722 0.113685 2 6 0 0.047155 0.732081 1.260203 3 6 0 -0.047155 -0.732081 1.260203 4 6 0 0.047155 -1.425722 0.113685 5 1 0 -0.011352 2.513017 0.115728 6 1 0 0.176022 1.244692 2.210910 7 1 0 -0.176022 -1.244692 2.210910 8 1 0 0.011352 -2.513017 0.115728 9 6 0 0.296274 -0.710538 -1.195277 10 1 0 1.386007 -0.655949 -1.361241 11 1 0 -0.108629 -1.284545 -2.037060 12 6 0 -0.296274 0.710538 -1.195277 13 1 0 -1.386007 0.655949 -1.361241 14 1 0 0.108629 1.284545 -2.037060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547477 5.0411138 2.6739470 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5602577397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418916599 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000457 0.000000041 0.000016638 2 6 0.000000180 0.000016568 -0.000007774 3 6 -0.000000180 -0.000016568 -0.000007774 4 6 0.000000457 -0.000000041 0.000016638 5 1 -0.000002455 -0.000000434 0.000001291 6 1 -0.000001332 -0.000002128 0.000001305 7 1 0.000001332 0.000002128 0.000001305 8 1 0.000002455 0.000000434 0.000001291 9 6 0.000006440 0.000010661 -0.000018424 10 1 -0.000004364 -0.000002557 0.000001415 11 1 0.000000615 0.000000728 0.000005549 12 6 -0.000006440 -0.000010661 -0.000018424 13 1 0.000004364 0.000002557 0.000001415 14 1 -0.000000615 -0.000000728 0.000005549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018424 RMS 0.000007502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012401 RMS 0.000003224 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= -6.72D-08 DEPred=-5.01D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.12D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02264 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06010 0.08883 0.09322 0.09405 0.12023 Eigenvalues --- 0.12113 0.15939 0.15958 0.15998 0.20504 Eigenvalues --- 0.20978 0.21999 0.28042 0.30971 0.31358 Eigenvalues --- 0.32322 0.32380 0.32885 0.33372 0.35032 Eigenvalues --- 0.35149 0.35172 0.35183 0.35474 0.53658 Eigenvalues --- 0.54562 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: 1.07568 -0.08815 0.00890 -0.00360 0.00717 Iteration 1 RMS(Cart)= 0.00020954 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 4.68D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00001 -0.00002 -0.00001 -0.00003 2.53850 R2 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R3 2.85776 0.00001 0.00002 0.00003 0.00004 2.85780 R4 2.77260 0.00001 0.00004 -0.00001 0.00003 2.77263 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53853 -0.00001 -0.00002 -0.00001 -0.00003 2.53850 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85776 0.00001 0.00002 0.00003 0.00004 2.85780 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A2 2.10148 0.00000 0.00004 0.00001 0.00005 2.10153 A3 2.07112 0.00000 -0.00004 0.00001 -0.00004 2.07109 A4 2.10689 0.00000 0.00001 0.00000 0.00001 2.10690 A5 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A6 2.06905 0.00000 -0.00002 -0.00001 -0.00003 2.06902 A7 2.10689 0.00000 0.00001 0.00000 0.00001 2.10690 A8 2.06905 0.00000 -0.00002 -0.00001 -0.00003 2.06902 A9 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A11 2.10148 0.00000 0.00004 0.00001 0.00005 2.10153 A12 2.07112 0.00000 -0.00004 0.00001 -0.00004 2.07109 A13 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A14 1.93492 0.00000 -0.00004 -0.00001 -0.00006 1.93487 A15 1.95314 0.00000 0.00007 0.00000 0.00007 1.95321 A16 1.84948 0.00000 -0.00004 0.00002 -0.00001 1.84947 A17 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A18 1.91888 0.00000 -0.00002 0.00000 -0.00001 1.91886 A19 1.95314 0.00000 0.00007 0.00000 0.00007 1.95321 A20 1.89253 0.00000 0.00000 -0.00003 -0.00003 1.89249 A21 1.93492 0.00000 -0.00004 -0.00001 -0.00006 1.93487 A22 1.91171 0.00000 0.00003 0.00002 0.00005 1.91176 A23 1.91888 0.00000 -0.00002 0.00000 -0.00001 1.91886 A24 1.84948 0.00000 -0.00004 0.00002 -0.00001 1.84947 D1 3.10503 0.00000 -0.00003 0.00003 0.00000 3.10502 D2 -0.01601 0.00000 -0.00004 0.00003 -0.00001 -0.01602 D3 0.03371 0.00000 0.00002 -0.00002 0.00000 0.03371 D4 -3.08732 0.00000 0.00001 -0.00001 -0.00001 -3.08733 D5 -0.52495 0.00000 0.00025 0.00002 0.00027 -0.52469 D6 1.58557 0.00000 0.00032 0.00002 0.00034 1.58591 D7 -2.67417 0.00000 0.00025 0.00002 0.00028 -2.67389 D8 2.68543 0.00000 0.00029 -0.00003 0.00026 2.68569 D9 -1.48723 0.00000 0.00036 -0.00002 0.00034 -1.48689 D10 0.53621 0.00000 0.00029 -0.00002 0.00027 0.53649 D11 0.24078 0.00000 -0.00016 0.00002 -0.00015 0.24063 D12 -2.92093 0.00000 -0.00016 0.00001 -0.00014 -2.92107 D13 -2.92093 0.00000 -0.00016 0.00001 -0.00014 -2.92107 D14 0.20055 0.00000 -0.00015 0.00001 -0.00014 0.20041 D15 3.10503 0.00000 -0.00003 0.00003 0.00000 3.10502 D16 0.03371 0.00000 0.00002 -0.00002 0.00000 0.03371 D17 -0.01601 0.00000 -0.00004 0.00003 -0.00001 -0.01602 D18 -3.08732 0.00000 0.00001 -0.00001 -0.00001 -3.08733 D19 1.58557 0.00000 0.00032 0.00002 0.00034 1.58591 D20 -2.67417 0.00000 0.00025 0.00002 0.00028 -2.67389 D21 -0.52495 0.00000 0.00025 0.00002 0.00027 -0.52469 D22 -1.48723 0.00000 0.00036 -0.00002 0.00034 -1.48689 D23 0.53621 0.00000 0.00029 -0.00002 0.00027 0.53649 D24 2.68543 0.00000 0.00029 -0.00003 0.00026 2.68569 D25 0.73665 0.00000 -0.00037 -0.00002 -0.00039 0.73625 D26 -1.36272 0.00000 -0.00043 0.00000 -0.00043 -1.36314 D27 2.89491 0.00000 -0.00039 -0.00004 -0.00043 2.89449 D28 -1.36272 0.00000 -0.00043 0.00000 -0.00043 -1.36314 D29 2.82110 0.00000 -0.00049 0.00003 -0.00046 2.82064 D30 0.79555 0.00000 -0.00045 -0.00001 -0.00046 0.79509 D31 2.89491 0.00000 -0.00039 -0.00004 -0.00043 2.89449 D32 0.79555 0.00000 -0.00045 -0.00001 -0.00046 0.79509 D33 -1.23000 0.00000 -0.00041 -0.00005 -0.00046 -1.23046 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.699986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8081 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4057 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7262 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7157 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.548 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7262 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8081 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4057 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6667 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4338 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.863 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9069 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9676 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.533 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9436 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9069 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4338 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.863 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.533 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9436 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9676 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.9048 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.9173 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.9315 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) -176.8906 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -30.0776 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 90.8464 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -153.2186 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 153.8639 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -85.2121 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 30.7228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7957 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.3569 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -167.3569 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 11.4904 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.9048 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 1.9315 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.9173 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -176.8906 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 90.8464 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) -153.2186 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -30.0776 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2121 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7228 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8639 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 42.2067 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.078 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8664 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -78.078 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6372 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5816 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 165.8664 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5816 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007288 1.426483 0.105500 2 6 0 0.075058 0.729748 1.252018 3 6 0 -0.075058 -0.729748 1.252018 4 6 0 -0.007288 -1.426483 0.105500 5 1 0 0.084557 2.511620 0.107543 6 1 0 0.223393 1.237068 2.202726 7 1 0 -0.223393 -1.237068 2.202726 8 1 0 -0.084557 -2.511620 0.107543 9 6 0 0.268943 -0.721327 -1.203462 10 1 0 1.359965 -0.708364 -1.369426 11 1 0 -0.157571 -1.279464 -2.045245 12 6 0 -0.268943 0.721327 -1.203462 13 1 0 -1.359965 0.708364 -1.369426 14 1 0 0.157571 1.279464 -2.045245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 H 1.087886 2.117777 3.441187 3.939174 0.000000 6 H 2.116822 1.087760 2.204832 3.397951 2.456328 7 H 3.397951 2.204832 1.087760 2.116822 4.305494 8 H 3.939174 3.441187 2.117777 1.087886 5.026085 9 C 2.528820 2.858775 2.479474 1.512260 3.493519 10 H 2.926211 3.254401 2.988598 2.135528 3.765156 11 H 3.460496 3.868203 3.343792 2.160996 4.366399 12 C 1.512260 2.479474 2.858775 2.528820 2.246964 13 H 2.135528 2.988598 3.254401 2.926211 2.742227 14 H 2.160996 3.343792 3.868203 3.460496 2.481539 6 7 8 9 10 6 H 0.000000 7 H 2.514153 0.000000 8 H 4.305494 2.456328 0.000000 9 C 3.929313 3.480014 2.246964 0.000000 10 H 4.223360 3.942945 2.742227 1.103649 0.000000 11 H 4.952103 4.248692 2.481539 1.096371 1.756645 12 C 3.480014 3.929313 3.493519 1.539665 2.173683 13 H 3.942945 4.223360 3.765156 2.173683 3.066779 14 H 4.248692 4.952103 4.366399 2.173515 2.419492 11 12 13 14 11 H 0.000000 12 C 2.173515 0.000000 13 H 2.419492 1.103649 0.000000 14 H 2.578261 1.096371 1.756645 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047155 1.425722 0.113685 2 6 0 0.047155 0.732081 1.260203 3 6 0 -0.047155 -0.732081 1.260203 4 6 0 0.047155 -1.425722 0.113685 5 1 0 -0.011352 2.513017 0.115728 6 1 0 0.176022 1.244692 2.210910 7 1 0 -0.176022 -1.244692 2.210910 8 1 0 0.011352 -2.513017 0.115728 9 6 0 0.296274 -0.710538 -1.195277 10 1 0 1.386007 -0.655949 -1.361241 11 1 0 -0.108629 -1.284545 -2.037060 12 6 0 -0.296274 0.710538 -1.195277 13 1 0 -1.386007 0.655949 -1.361241 14 1 0 0.108629 1.284545 -2.037060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547477 5.0411138 2.6739470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40892 Alpha virt. eigenvalues -- 0.48239 0.48783 0.53096 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60160 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86526 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94334 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08630 1.16668 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38592 1.41096 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57903 1.59846 1.70377 1.72757 1.85287 Alpha virt. eigenvalues -- 1.86102 1.90207 1.93358 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18778 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32796 2.38332 2.38951 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60915 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74446 2.94598 3.17492 4.09920 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38662 4.60243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934240 0.665112 -0.032209 -0.039850 0.361439 -0.050022 2 C 0.665112 4.826533 0.435977 -0.032209 -0.035829 0.361585 3 C -0.032209 0.435977 4.826533 0.665112 0.005068 -0.047884 4 C -0.039850 -0.032209 0.665112 4.934240 0.000278 0.005827 5 H 0.361439 -0.035829 0.005068 0.000278 0.600689 -0.008026 6 H -0.050022 0.361585 -0.047884 0.005827 -0.008026 0.614982 7 H 0.005827 -0.047884 0.361585 -0.050022 -0.000167 -0.005103 8 H 0.000278 0.005068 -0.035829 0.361439 0.000013 -0.000167 9 C -0.028041 -0.027371 -0.035434 0.371965 0.003777 -0.000093 10 H 0.001471 0.003808 -0.007367 -0.041258 0.000035 0.000007 11 H 0.003798 0.000777 0.003141 -0.029605 -0.000140 0.000009 12 C 0.371965 -0.035434 -0.027371 -0.028041 -0.051528 0.006482 13 H -0.041258 -0.007367 0.003808 0.001471 0.002542 -0.000178 14 H -0.029605 0.003141 0.000777 0.003798 -0.004161 -0.000148 7 8 9 10 11 12 1 C 0.005827 0.000278 -0.028041 0.001471 0.003798 0.371965 2 C -0.047884 0.005068 -0.027371 0.003808 0.000777 -0.035434 3 C 0.361585 -0.035829 -0.035434 -0.007367 0.003141 -0.027371 4 C -0.050022 0.361439 0.371965 -0.041258 -0.029605 -0.028041 5 H -0.000167 0.000013 0.003777 0.000035 -0.000140 -0.051528 6 H -0.005103 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.614982 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 8 H -0.008026 0.600689 -0.051528 0.002542 -0.004161 0.003777 9 C 0.006482 -0.051528 5.031048 0.359877 0.364905 0.372933 10 H -0.000178 0.002542 0.359877 0.606488 -0.037747 -0.036895 11 H -0.000148 -0.004161 0.364905 -0.037747 0.599615 -0.032909 12 C -0.000093 0.003777 0.372933 -0.036895 -0.032909 5.031048 13 H 0.000007 0.000035 -0.036895 0.006697 -0.006981 0.359877 14 H 0.000009 -0.000140 -0.032909 -0.006981 -0.000080 0.364905 13 14 1 C -0.041258 -0.029605 2 C -0.007367 0.003141 3 C 0.003808 0.000777 4 C 0.001471 0.003798 5 H 0.002542 -0.004161 6 H -0.000178 -0.000148 7 H 0.000007 0.000009 8 H 0.000035 -0.000140 9 C -0.036895 -0.032909 10 H 0.006697 -0.006981 11 H -0.006981 -0.000080 12 C 0.359877 0.364905 13 H 0.606488 -0.037747 14 H -0.037747 0.599615 Mulliken charges: 1 1 C -0.123145 2 C -0.115908 3 C -0.115908 4 C -0.123145 5 H 0.126011 6 H 0.122729 7 H 0.122729 8 H 0.126011 9 C -0.298715 10 H 0.149502 11 H 0.139526 12 C -0.298715 13 H 0.149502 14 H 0.139526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002866 2 C 0.006821 3 C 0.006821 4 C 0.002866 9 C -0.009687 12 C -0.009687 Electronic spatial extent (au): = 508.2479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5959 YY= -34.5310 ZZ= -34.2386 XY= 0.0857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8074 YY= 1.2575 ZZ= 1.5499 XY= 0.0857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1269 XYZ= 0.4690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9805 YYYY= -293.0215 ZZZZ= -305.8960 XXXY= 9.2055 XXXZ= 0.0000 YYYX= 11.3410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6812 XXZZ= -65.9160 YYZZ= -101.4104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8337 N-N= 2.185602577397D+02 E-N=-9.769099404457D+02 KE= 2.310702977888D+02 Symmetry A KE= 1.181161522571D+02 Symmetry B KE= 1.129541455317D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d)|C6H8|TP1414|14-Feb -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||cyclohexadiene PM6||0,1|C,0.0072877618,1.4264826599,0.10549978 17|C,0.0750578802,0.7297483783,1.2520182976|C,-0.0750578802,-0.7297483 783,1.2520182976|C,-0.0072877618,-1.4264826599,0.1054997817|H,0.084557 0236,2.5116196434,0.1075428895|H,0.2233934143,1.2370679108,2.202725598 5|H,-0.2233934143,-1.2370679108,2.2027255985|H,-0.0845570236,-2.511619 6434,0.1075428895|C,0.2689430343,-0.721326524,-1.2034621841|H,1.359964 7039,-0.7083639634,-1.369426102|H,-0.1575708562,-1.2794641176,-2.04524 52812|C,-0.2689430343,0.721326524,-1.2034621841|H,-1.3599647039,0.7083 639634,-1.369426102|H,0.1575708562,1.2794641176,-2.0452452812||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189166|RMSD=2.565e-009|RMSF=7.502 e-006|Dipole=0.,0.,-0.1485264|Quadrupole=-2.0779763,0.9256526,1.152323 7,0.1788009,0.,0.|PG=C02 [X(C6H8)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 15:41:55 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" ------------------ cyclohexadiene PM6 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0072877618,1.4264826599,0.1054997817 C,0,0.0750578802,0.7297483783,1.2520182976 C,0,-0.0750578802,-0.7297483783,1.2520182976 C,0,-0.0072877618,-1.4264826599,0.1054997817 H,0,0.0845570236,2.5116196434,0.1075428895 H,0,0.2233934143,1.2370679108,2.2027255985 H,0,-0.2233934143,-1.2370679108,2.2027255985 H,0,-0.0845570236,-2.5116196434,0.1075428895 C,0,0.2689430343,-0.721326524,-1.2034621841 H,0,1.3599647039,-0.7083639634,-1.369426102 H,0,-0.1575708562,-1.2794641176,-2.0452452812 C,0,-0.2689430343,0.721326524,-1.2034621841 H,0,-1.3599647039,0.7083639634,-1.369426102 H,0,0.1575708562,1.2794641176,-2.0452452812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4672 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8081 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.4057 calculate D2E/DX2 analytically ! ! A3 A(5,1,12) 118.6667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7157 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7262 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.548 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7157 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.548 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.7262 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 120.8081 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.4057 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6667 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4338 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.863 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9069 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9676 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.533 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9436 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.9069 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 108.4338 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 110.863 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.533 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9436 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9676 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 177.9048 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.9173 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 1.9315 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) -176.8906 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) -30.0776 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 90.8464 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -153.2186 calculate D2E/DX2 analytically ! ! D8 D(5,1,12,9) 153.8639 calculate D2E/DX2 analytically ! ! D9 D(5,1,12,13) -85.2121 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,14) 30.7228 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 13.7957 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -167.3569 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) -167.3569 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 11.4904 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) 177.9048 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 1.9315 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) -0.9173 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) -176.8906 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) 90.8464 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) -153.2186 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -30.0776 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.2121 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.7228 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.8639 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) 42.2067 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.078 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8664 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -78.078 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.6372 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.5816 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 165.8664 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.5816 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.474 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 0.007288 1.426483 0.105500 2 6 0 0.075058 0.729748 1.252018 3 6 0 -0.075058 -0.729748 1.252018 4 6 0 -0.007288 -1.426483 0.105500 5 1 0 0.084557 2.511620 0.107543 6 1 0 0.223393 1.237068 2.202726 7 1 0 -0.223393 -1.237068 2.202726 8 1 0 -0.084557 -2.511620 0.107543 9 6 0 0.268943 -0.721327 -1.203462 10 1 0 1.359965 -0.708364 -1.369426 11 1 0 -0.157571 -1.279464 -2.045245 12 6 0 -0.268943 0.721327 -1.203462 13 1 0 -1.359965 0.708364 -1.369426 14 1 0 0.157571 1.279464 -2.045245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343330 0.000000 3 C 2.443485 1.467196 0.000000 4 C 2.853003 2.443485 1.343330 0.000000 5 H 1.087886 2.117777 3.441187 3.939174 0.000000 6 H 2.116822 1.087760 2.204832 3.397951 2.456328 7 H 3.397951 2.204832 1.087760 2.116822 4.305494 8 H 3.939174 3.441187 2.117777 1.087886 5.026085 9 C 2.528820 2.858775 2.479474 1.512260 3.493519 10 H 2.926211 3.254401 2.988598 2.135528 3.765156 11 H 3.460496 3.868203 3.343792 2.160996 4.366399 12 C 1.512260 2.479474 2.858775 2.528820 2.246964 13 H 2.135528 2.988598 3.254401 2.926211 2.742227 14 H 2.160996 3.343792 3.868203 3.460496 2.481539 6 7 8 9 10 6 H 0.000000 7 H 2.514153 0.000000 8 H 4.305494 2.456328 0.000000 9 C 3.929313 3.480014 2.246964 0.000000 10 H 4.223360 3.942945 2.742227 1.103649 0.000000 11 H 4.952103 4.248692 2.481539 1.096371 1.756645 12 C 3.480014 3.929313 3.493519 1.539665 2.173683 13 H 3.942945 4.223360 3.765156 2.173683 3.066779 14 H 4.248692 4.952103 4.366399 2.173515 2.419492 11 12 13 14 11 H 0.000000 12 C 2.173515 0.000000 13 H 2.419492 1.103649 0.000000 14 H 2.578261 1.096371 1.756645 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047155 1.425722 0.113685 2 6 0 0.047155 0.732081 1.260203 3 6 0 -0.047155 -0.732081 1.260203 4 6 0 0.047155 -1.425722 0.113685 5 1 0 -0.011352 2.513017 0.115728 6 1 0 0.176022 1.244692 2.210910 7 1 0 -0.176022 -1.244692 2.210910 8 1 0 0.011352 -2.513017 0.115728 9 6 0 0.296274 -0.710538 -1.195277 10 1 0 1.386007 -0.655949 -1.361241 11 1 0 -0.108629 -1.284545 -2.037060 12 6 0 -0.296274 0.710538 -1.195277 13 1 0 -1.386007 0.655949 -1.361241 14 1 0 0.108629 1.284545 -2.037060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547477 5.0411138 2.6739470 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5602577397 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 2\cyclohexadiene 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418916599 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.57D+01 6.51D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.63D+01 1.13D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.32D-01 1.28D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.23D-03 8.12D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.66D-06 4.12D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 6.67D-09 1.11D-05. 5 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.50D-12 3.71D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 9.96D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 150 with 24 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23455 0.25638 0.26987 0.34213 0.40892 Alpha virt. eigenvalues -- 0.48239 0.48783 0.53096 0.55216 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60160 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72453 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86526 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94334 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06332 1.06651 1.08630 1.16668 1.25074 Alpha virt. eigenvalues -- 1.34537 1.38592 1.41096 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57903 1.59846 1.70377 1.72757 1.85287 Alpha virt. eigenvalues -- 1.86102 1.90207 1.93358 1.94357 2.00716 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18778 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32796 2.38332 2.38951 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60915 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74446 2.94598 3.17492 4.09920 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38662 4.60243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934240 0.665112 -0.032209 -0.039850 0.361439 -0.050022 2 C 0.665112 4.826533 0.435977 -0.032209 -0.035829 0.361585 3 C -0.032209 0.435977 4.826533 0.665112 0.005068 -0.047884 4 C -0.039850 -0.032209 0.665112 4.934240 0.000278 0.005827 5 H 0.361439 -0.035829 0.005068 0.000278 0.600689 -0.008026 6 H -0.050022 0.361585 -0.047884 0.005827 -0.008026 0.614982 7 H 0.005827 -0.047884 0.361585 -0.050022 -0.000167 -0.005103 8 H 0.000278 0.005068 -0.035829 0.361439 0.000013 -0.000167 9 C -0.028041 -0.027371 -0.035434 0.371965 0.003777 -0.000093 10 H 0.001471 0.003808 -0.007367 -0.041258 0.000035 0.000007 11 H 0.003798 0.000777 0.003141 -0.029605 -0.000140 0.000009 12 C 0.371965 -0.035434 -0.027371 -0.028041 -0.051528 0.006482 13 H -0.041258 -0.007367 0.003808 0.001471 0.002542 -0.000178 14 H -0.029605 0.003141 0.000777 0.003798 -0.004161 -0.000148 7 8 9 10 11 12 1 C 0.005827 0.000278 -0.028041 0.001471 0.003798 0.371965 2 C -0.047884 0.005068 -0.027371 0.003808 0.000777 -0.035434 3 C 0.361585 -0.035829 -0.035434 -0.007367 0.003141 -0.027371 4 C -0.050022 0.361439 0.371965 -0.041258 -0.029605 -0.028041 5 H -0.000167 0.000013 0.003777 0.000035 -0.000140 -0.051528 6 H -0.005103 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.614982 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 8 H -0.008026 0.600689 -0.051528 0.002542 -0.004161 0.003777 9 C 0.006482 -0.051528 5.031049 0.359877 0.364905 0.372933 10 H -0.000178 0.002542 0.359877 0.606488 -0.037747 -0.036895 11 H -0.000148 -0.004161 0.364905 -0.037747 0.599615 -0.032909 12 C -0.000093 0.003777 0.372933 -0.036895 -0.032909 5.031049 13 H 0.000007 0.000035 -0.036895 0.006697 -0.006981 0.359877 14 H 0.000009 -0.000140 -0.032909 -0.006981 -0.000080 0.364905 13 14 1 C -0.041258 -0.029605 2 C -0.007367 0.003141 3 C 0.003808 0.000777 4 C 0.001471 0.003798 5 H 0.002542 -0.004161 6 H -0.000178 -0.000148 7 H 0.000007 0.000009 8 H 0.000035 -0.000140 9 C -0.036895 -0.032909 10 H 0.006697 -0.006981 11 H -0.006981 -0.000080 12 C 0.359877 0.364905 13 H 0.606488 -0.037747 14 H -0.037747 0.599615 Mulliken charges: 1 1 C -0.123145 2 C -0.115908 3 C -0.115908 4 C -0.123145 5 H 0.126011 6 H 0.122729 7 H 0.122729 8 H 0.126011 9 C -0.298715 10 H 0.149502 11 H 0.139526 12 C -0.298715 13 H 0.149502 14 H 0.139526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002866 2 C 0.006821 3 C 0.006821 4 C 0.002866 9 C -0.009687 12 C -0.009687 APT charges: 1 1 C -0.029406 2 C 0.000924 3 C 0.000924 4 C -0.029406 5 H -0.002469 6 H 0.001357 7 H 0.001357 8 H -0.002469 9 C 0.103926 10 H -0.043326 11 H -0.031006 12 C 0.103926 13 H -0.043326 14 H -0.031006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031875 2 C 0.002281 3 C 0.002281 4 C -0.031875 9 C 0.029594 12 C 0.029594 Electronic spatial extent (au): = 508.2479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5959 YY= -34.5310 ZZ= -34.2386 XY= 0.0857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8074 YY= 1.2575 ZZ= 1.5499 XY= 0.0857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8052 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7486 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1269 XYZ= 0.4690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9805 YYYY= -293.0216 ZZZZ= -305.8961 XXXY= 9.2055 XXXZ= 0.0000 YYYX= 11.3410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6812 XXZZ= -65.9160 YYZZ= -101.4104 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8337 N-N= 2.185602577397D+02 E-N=-9.769099390703D+02 KE= 2.310702974115D+02 Symmetry A KE= 1.181161520542D+02 Symmetry B KE= 1.129541453573D+02 Exact polarizability: 34.704 -1.116 69.239 0.000 0.000 69.201 Approx polarizability: 51.050 -1.801 105.350 0.000 0.000 104.992 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0007 0.0008 5.9954 8.7863 11.9717 Low frequencies --- 189.2854 301.3345 481.0103 Diagonal vibrational polarizability: 4.0963886 1.0350704 0.9943385 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B B Frequencies -- 189.2852 301.3344 481.0103 Red. masses -- 1.7772 2.2132 2.7308 Frc consts -- 0.0375 0.1184 0.3723 IR Inten -- 0.5316 0.7660 5.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.18 0.01 0.00 0.06 -0.04 -0.09 2 6 0.09 -0.01 -0.02 -0.13 0.02 0.02 -0.03 -0.11 -0.11 3 6 -0.09 0.01 -0.02 -0.13 0.02 -0.02 -0.03 -0.11 0.11 4 6 -0.05 0.01 -0.02 0.18 0.01 0.00 0.06 -0.04 0.09 5 1 0.17 -0.01 -0.06 0.45 0.00 -0.05 0.35 -0.05 0.04 6 1 0.24 -0.02 -0.04 -0.13 -0.02 0.04 0.15 -0.04 -0.17 7 1 -0.24 0.02 -0.04 -0.13 -0.02 -0.04 0.15 -0.04 0.17 8 1 -0.17 0.01 -0.06 0.45 0.00 0.05 0.35 -0.05 -0.04 9 6 0.13 0.06 0.04 -0.04 -0.02 -0.05 -0.08 0.13 0.13 10 1 0.16 0.30 0.29 -0.08 -0.09 -0.34 -0.06 0.32 0.31 11 1 0.41 0.03 -0.07 -0.29 -0.03 0.07 0.19 0.01 0.09 12 6 -0.13 -0.06 0.04 -0.04 -0.02 0.05 -0.08 0.13 -0.13 13 1 -0.16 -0.30 0.29 -0.08 -0.09 0.34 -0.06 0.32 -0.31 14 1 -0.41 -0.03 -0.07 -0.29 -0.03 -0.07 0.19 0.01 -0.09 4 5 6 A A B Frequencies -- 519.2757 572.5704 674.7428 Red. masses -- 2.1596 5.4078 1.2802 Frc consts -- 0.3431 1.0446 0.3434 IR Inten -- 0.2283 0.1698 51.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.03 -0.03 0.33 0.00 0.06 0.00 -0.04 2 6 -0.17 0.01 0.00 0.03 0.03 -0.21 0.03 -0.04 -0.05 3 6 0.17 -0.01 0.00 -0.03 -0.03 -0.21 0.03 -0.04 0.05 4 6 -0.15 -0.01 -0.03 0.03 -0.33 0.00 0.06 0.00 0.04 5 1 -0.02 0.01 -0.01 -0.22 0.34 0.07 -0.45 0.01 0.10 6 1 -0.52 0.04 0.04 -0.03 -0.22 -0.06 -0.44 0.04 -0.03 7 1 0.52 -0.04 0.04 0.03 0.22 -0.06 -0.44 0.04 0.03 8 1 0.02 -0.01 -0.01 0.22 -0.34 0.07 -0.45 0.01 -0.10 9 6 -0.01 0.02 0.01 -0.03 -0.06 0.19 0.00 0.04 0.02 10 1 0.04 0.07 0.31 -0.03 -0.08 0.18 -0.03 0.02 -0.19 11 1 0.22 0.07 -0.13 -0.05 0.19 0.03 -0.16 0.00 0.13 12 6 0.01 -0.02 0.01 0.03 0.06 0.19 0.00 0.04 -0.02 13 1 -0.04 -0.07 0.31 0.03 0.08 0.18 -0.03 0.02 0.19 14 1 -0.22 -0.07 -0.13 0.05 -0.19 0.03 -0.16 0.00 -0.13 7 8 9 B A A Frequencies -- 765.2358 781.6694 858.7853 Red. masses -- 1.6614 1.4978 3.3435 Frc consts -- 0.5732 0.5392 1.4529 IR Inten -- 8.0281 0.7941 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 0.03 -0.05 -0.01 -0.02 -0.14 -0.10 2 6 0.01 0.06 0.09 0.13 -0.03 -0.01 -0.04 -0.02 -0.08 3 6 0.01 0.06 -0.09 -0.13 0.03 -0.01 0.04 0.02 -0.08 4 6 0.08 -0.04 -0.02 -0.03 0.05 -0.01 0.02 0.14 -0.10 5 1 -0.15 -0.03 -0.07 -0.62 -0.03 0.07 0.07 -0.15 -0.31 6 1 -0.23 0.04 0.13 -0.26 0.01 0.02 0.05 0.05 -0.14 7 1 -0.23 0.04 -0.13 0.26 -0.01 0.02 -0.05 -0.05 -0.14 8 1 -0.15 -0.03 0.07 0.62 0.03 0.07 -0.07 0.15 -0.31 9 6 -0.08 -0.04 -0.01 -0.03 0.01 0.00 -0.07 0.15 0.20 10 1 -0.07 0.42 0.22 -0.01 0.00 0.10 -0.10 0.03 -0.05 11 1 0.33 -0.14 -0.13 0.04 0.01 -0.03 -0.32 0.27 0.25 12 6 -0.08 -0.04 0.01 0.03 -0.01 0.00 0.07 -0.15 0.20 13 1 -0.07 0.42 -0.22 0.01 0.00 0.10 0.10 -0.03 -0.05 14 1 0.33 -0.14 0.13 -0.04 -0.01 -0.03 0.32 -0.27 0.25 10 11 12 B A B Frequencies -- 938.5257 971.3635 972.5359 Red. masses -- 2.2673 2.7537 1.3131 Frc consts -- 1.1767 1.5308 0.7317 IR Inten -- 5.3850 0.6546 2.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.08 0.00 0.09 -0.05 -0.07 -0.04 0.01 2 6 -0.02 0.04 -0.05 0.05 0.21 0.12 0.08 0.02 0.02 3 6 -0.02 0.04 0.05 -0.05 -0.21 0.12 0.08 0.02 -0.02 4 6 -0.02 -0.14 0.08 0.00 -0.09 -0.05 -0.07 -0.04 -0.01 5 1 -0.04 -0.15 -0.23 -0.11 0.10 -0.42 0.44 -0.05 -0.06 6 1 0.06 0.24 -0.18 0.02 0.39 0.04 -0.51 0.08 0.07 7 1 0.06 0.24 0.18 -0.02 -0.39 0.04 -0.51 0.08 -0.07 8 1 -0.04 -0.15 0.23 0.11 -0.10 -0.42 0.44 -0.05 0.06 9 6 0.03 0.06 -0.15 -0.04 0.08 -0.03 0.00 0.02 0.03 10 1 0.02 0.17 -0.13 -0.05 0.11 -0.05 0.00 -0.08 0.02 11 1 0.02 0.34 -0.33 -0.04 0.19 -0.11 -0.05 0.07 0.01 12 6 0.03 0.06 0.15 0.04 -0.08 -0.03 0.00 0.02 -0.03 13 1 0.02 0.17 0.13 0.05 -0.11 -0.05 0.00 -0.08 -0.02 14 1 0.02 0.34 0.33 0.04 -0.19 -0.11 -0.05 0.07 -0.01 13 14 15 A B A Frequencies -- 989.2192 1012.6448 1053.6329 Red. masses -- 1.2515 3.2658 1.9986 Frc consts -- 0.7216 1.9731 1.3073 IR Inten -- 0.0440 2.6451 1.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 -0.02 0.17 0.01 -0.10 -0.02 0.01 2 6 -0.09 0.01 0.01 0.03 -0.09 -0.17 0.01 -0.02 -0.01 3 6 0.09 -0.01 0.01 0.03 -0.09 0.17 -0.01 0.02 -0.01 4 6 -0.05 0.01 -0.01 -0.02 0.17 -0.01 0.10 0.02 0.01 5 1 -0.39 0.01 0.04 0.20 0.16 0.00 0.15 -0.03 0.02 6 1 0.57 0.00 -0.07 -0.30 -0.06 -0.14 0.14 0.00 -0.04 7 1 -0.57 0.00 -0.07 -0.30 -0.06 0.14 -0.14 0.00 -0.04 8 1 0.39 -0.01 0.04 0.20 0.16 0.00 -0.15 0.03 0.02 9 6 -0.01 -0.02 0.00 -0.02 -0.09 -0.17 -0.18 -0.01 -0.02 10 1 0.00 -0.04 0.06 0.01 0.21 0.09 -0.10 0.11 0.48 11 1 0.03 -0.03 -0.01 0.27 -0.16 -0.26 0.29 0.04 -0.28 12 6 0.01 0.02 0.00 -0.02 -0.09 0.17 0.18 0.01 -0.02 13 1 0.00 0.04 0.06 0.01 0.21 -0.09 0.10 -0.11 0.48 14 1 -0.03 0.03 -0.01 0.27 -0.16 0.26 -0.29 -0.04 -0.28 16 17 18 A A B Frequencies -- 1078.3094 1182.5647 1201.2512 Red. masses -- 1.7025 1.0322 1.1381 Frc consts -- 1.1663 0.8505 0.9676 IR Inten -- 2.0120 0.0085 4.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 0.00 -0.01 0.00 -0.06 0.00 0.00 2 6 -0.01 -0.06 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.01 0.06 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 4 6 -0.03 -0.05 0.05 0.00 0.01 0.00 -0.06 0.00 0.00 5 1 -0.05 0.05 0.16 0.04 -0.02 0.42 0.07 -0.01 -0.13 6 1 0.07 -0.34 0.16 0.00 0.39 -0.22 0.06 -0.07 0.04 7 1 -0.07 0.34 0.16 0.00 -0.39 -0.22 0.06 -0.07 -0.04 8 1 0.05 -0.05 0.16 -0.04 0.02 0.42 0.07 -0.01 0.13 9 6 -0.02 0.13 -0.06 0.02 -0.02 0.01 0.05 0.00 0.01 10 1 -0.06 0.26 -0.21 0.01 0.01 -0.05 -0.04 0.47 -0.37 11 1 -0.12 0.37 -0.18 -0.06 0.30 -0.16 -0.03 -0.24 0.20 12 6 0.02 -0.13 -0.06 -0.02 0.02 0.01 0.05 0.00 -0.01 13 1 0.06 -0.26 -0.21 -0.01 -0.01 -0.05 -0.04 0.47 0.37 14 1 0.12 -0.37 -0.18 0.06 -0.30 -0.16 -0.03 -0.24 -0.20 19 20 21 B A B Frequencies -- 1213.4542 1280.9857 1369.8824 Red. masses -- 1.1002 1.2139 1.2871 Frc consts -- 0.9545 1.1736 1.4231 IR Inten -- 0.9310 5.0389 0.5139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 -0.02 -0.03 -0.03 -0.01 0.01 -0.05 2 6 -0.01 0.03 -0.02 0.00 -0.01 0.04 0.00 0.04 -0.02 3 6 -0.01 0.03 0.02 0.00 0.01 0.04 0.00 0.04 0.02 4 6 -0.01 -0.03 -0.04 0.02 0.03 -0.03 -0.01 0.01 0.05 5 1 0.08 -0.04 0.53 0.00 -0.02 -0.20 0.04 0.01 0.33 6 1 0.02 0.37 -0.21 0.02 -0.18 0.13 -0.01 -0.30 0.16 7 1 0.02 0.37 0.21 -0.02 0.18 0.13 -0.01 -0.30 -0.16 8 1 0.08 -0.04 -0.53 0.00 0.02 -0.20 0.04 0.01 -0.33 9 6 0.00 -0.02 0.00 0.05 -0.06 0.01 0.01 -0.07 0.05 10 1 -0.01 0.07 -0.05 0.08 -0.36 0.10 -0.03 0.19 -0.12 11 1 0.03 -0.12 0.05 -0.03 0.42 -0.27 -0.06 0.39 -0.23 12 6 0.00 -0.02 0.00 -0.05 0.06 0.01 0.01 -0.07 -0.05 13 1 -0.01 0.07 0.05 -0.08 0.36 0.10 -0.03 0.19 0.12 14 1 0.03 -0.12 -0.05 0.03 -0.42 -0.27 -0.06 0.39 0.23 22 23 24 A B A Frequencies -- 1379.5173 1418.6275 1456.0768 Red. masses -- 1.5681 1.5863 1.6798 Frc consts -- 1.7582 1.8809 2.0983 IR Inten -- 2.7457 1.4587 0.0655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.02 0.04 0.09 -0.02 -0.04 -0.10 2 6 0.00 0.01 -0.02 -0.01 -0.06 0.01 0.01 0.14 0.01 3 6 0.00 -0.01 -0.02 -0.01 -0.06 -0.01 -0.01 -0.14 0.01 4 6 0.01 -0.03 0.03 0.02 0.04 -0.09 0.02 0.04 -0.10 5 1 0.02 0.02 0.13 -0.04 0.05 -0.30 0.07 -0.04 0.49 6 1 0.02 0.08 -0.06 0.00 0.38 -0.22 0.00 -0.35 0.28 7 1 -0.02 -0.08 -0.06 0.00 0.38 0.22 0.00 0.35 0.28 8 1 -0.02 -0.02 0.13 -0.04 0.05 0.30 -0.07 0.04 0.49 9 6 0.01 0.14 -0.05 0.00 -0.06 0.10 0.00 0.00 0.01 10 1 0.09 -0.59 0.26 -0.04 0.13 -0.12 0.00 0.01 0.10 11 1 0.00 -0.10 0.12 -0.06 0.36 -0.16 -0.06 -0.05 0.08 12 6 -0.01 -0.14 -0.05 0.00 -0.06 -0.10 0.00 0.00 0.01 13 1 -0.09 0.59 0.26 -0.04 0.13 0.12 0.00 -0.01 0.10 14 1 0.00 0.10 0.12 -0.06 0.36 0.16 0.06 0.05 0.08 25 26 27 B A A Frequencies -- 1499.1486 1510.6534 1659.5058 Red. masses -- 1.0805 1.1066 7.0636 Frc consts -- 1.4308 1.4879 11.4612 IR Inten -- 1.7422 2.1592 1.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.16 0.33 2 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.28 -0.25 3 6 0.00 0.01 0.01 0.00 0.01 0.00 0.01 -0.28 -0.25 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.16 0.33 5 1 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.06 -0.19 -0.24 6 1 0.00 -0.03 0.01 0.00 0.02 -0.02 -0.03 -0.17 -0.04 7 1 0.00 -0.03 -0.01 0.00 -0.02 -0.02 0.03 0.17 -0.04 8 1 0.00 0.00 0.01 0.01 0.00 -0.06 0.06 0.19 -0.24 9 6 -0.03 0.03 0.04 0.03 -0.02 -0.05 0.02 -0.03 -0.03 10 1 -0.07 -0.25 -0.42 0.07 0.22 0.43 -0.01 0.02 -0.10 11 1 0.47 -0.07 -0.16 -0.48 0.07 0.15 0.06 0.20 -0.21 12 6 -0.03 0.03 -0.04 -0.03 0.02 -0.05 -0.02 0.03 -0.03 13 1 -0.07 -0.25 0.42 -0.07 -0.22 0.43 0.01 -0.02 -0.10 14 1 0.47 -0.07 0.16 0.48 -0.07 0.15 -0.06 -0.20 -0.21 28 29 30 B A B Frequencies -- 1724.3328 2979.8807 2991.0399 Red. masses -- 5.3617 1.0749 1.0699 Frc consts -- 9.3929 5.6235 5.6396 IR Inten -- 0.5249 14.8688 63.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.16 -0.25 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.03 -0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.16 0.25 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.01 0.04 -0.05 0.00 0.01 -0.05 0.00 0.02 10 1 0.01 0.01 0.07 0.69 0.04 -0.10 0.68 0.04 -0.09 11 1 -0.11 -0.04 0.12 -0.04 -0.03 -0.04 -0.08 -0.09 -0.13 12 6 0.00 0.01 -0.04 0.05 0.00 0.01 -0.05 0.00 -0.02 13 1 0.01 0.01 -0.07 -0.69 -0.04 -0.10 0.68 0.04 0.09 14 1 -0.11 -0.04 -0.12 0.04 0.03 -0.04 -0.08 -0.09 0.13 31 32 33 B A B Frequencies -- 3075.5693 3075.8854 3166.0717 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0873 6.0537 6.4001 IR Inten -- 25.3762 41.9933 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 -0.43 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 0.49 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 -0.49 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 -0.43 0.00 9 6 0.03 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.16 0.00 0.03 0.05 0.00 -0.02 0.00 0.00 0.00 11 1 -0.26 -0.36 -0.52 0.26 0.37 0.54 -0.01 -0.01 -0.02 12 6 0.03 0.03 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 13 1 -0.16 0.00 -0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 14 1 -0.26 -0.36 0.52 -0.26 -0.37 0.54 -0.01 -0.01 0.02 34 35 36 A B A Frequencies -- 3173.1842 3187.6668 3197.0071 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6159 IR Inten -- 7.3755 58.2638 23.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.05 3 6 0.00 -0.02 0.03 0.00 -0.01 0.04 0.01 0.02 -0.05 4 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 1 0.02 0.57 0.00 0.02 0.56 0.00 0.01 0.41 0.00 6 1 -0.05 -0.19 -0.36 0.05 0.20 0.37 0.07 0.27 0.50 7 1 0.05 0.19 -0.36 0.05 0.20 -0.37 -0.07 -0.27 0.50 8 1 -0.02 -0.57 0.00 0.02 0.56 0.00 -0.01 -0.41 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 357.03883 358.00446 674.93528 X 0.00000 -0.07917 0.99686 Y 0.00000 0.99686 0.07917 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05475 5.04111 2.67395 Zero-point vibrational energy 322408.2 (Joules/Mol) 77.05741 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.34 433.55 692.07 747.12 823.80 (Kelvin) 970.80 1101.00 1124.65 1235.60 1350.33 1397.57 1399.26 1423.26 1456.97 1515.94 1551.44 1701.44 1728.33 1745.89 1843.05 1970.95 1984.82 2041.09 2094.97 2156.94 2173.49 2387.66 2480.93 4287.38 4303.43 4425.05 4425.51 4555.27 4565.50 4586.34 4599.77 Zero-point correction= 0.122799 (Hartree/Particle) Thermal correction to Energy= 0.127977 Thermal correction to Enthalpy= 0.128921 Thermal correction to Gibbs Free Energy= 0.095196 Sum of electronic and zero-point Energies= -233.296118 Sum of electronic and thermal Energies= -233.290940 Sum of electronic and thermal Enthalpies= -233.289996 Sum of electronic and thermal Free Energies= -233.323721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.306 19.963 70.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.529 14.001 7.343 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.671 1.409 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.163280D-43 -43.787066 -100.823446 Total V=0 0.496986D+13 12.696344 29.234412 Vib (Bot) 0.110302D-55 -55.957415 -128.846710 Vib (Bot) 1 0.105762D+01 0.024331 0.056024 Vib (Bot) 2 0.630641D+00 -0.200218 -0.461019 Vib (Bot) 3 0.347397D+00 -0.459174 -1.057286 Vib (Bot) 4 0.311051D+00 -0.507169 -1.167800 Vib (Bot) 5 0.268115D+00 -0.571680 -1.316341 Vib (V=0) 0.335733D+01 0.525995 1.211147 Vib (V=0) 1 0.166986D+01 0.222679 0.512738 Vib (V=0) 2 0.130480D+01 0.115545 0.266052 Vib (V=0) 3 0.110884D+01 0.044868 0.103313 Vib (V=0) 4 0.108886D+01 0.036971 0.085128 Vib (V=0) 5 0.106735D+01 0.028307 0.065178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525714D+05 4.720749 10.869927 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000455 0.000000023 0.000016666 2 6 0.000000175 0.000016562 -0.000007805 3 6 -0.000000175 -0.000016562 -0.000007805 4 6 0.000000455 -0.000000023 0.000016666 5 1 -0.000002455 -0.000000434 0.000001288 6 1 -0.000001331 -0.000002127 0.000001306 7 1 0.000001331 0.000002127 0.000001306 8 1 0.000002455 0.000000434 0.000001288 9 6 0.000006439 0.000010652 -0.000018410 10 1 -0.000004362 -0.000002555 0.000001411 11 1 0.000000614 0.000000727 0.000005544 12 6 -0.000006439 -0.000010652 -0.000018410 13 1 0.000004362 0.000002555 0.000001411 14 1 -0.000000614 -0.000000727 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018410 RMS 0.000007503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012393 RMS 0.000003224 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 0.00707 0.01188 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03806 0.04123 0.04527 Eigenvalues --- 0.05235 0.07531 0.08056 0.09380 0.10157 Eigenvalues --- 0.11041 0.11484 0.12465 0.12502 0.18107 Eigenvalues --- 0.18340 0.20186 0.25984 0.27291 0.28430 Eigenvalues --- 0.31774 0.31911 0.32925 0.33639 0.33920 Eigenvalues --- 0.35730 0.35764 0.35864 0.35910 0.56517 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018416 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53853 -0.00001 0.00000 -0.00003 -0.00003 2.53850 R2 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R3 2.85776 0.00001 0.00000 0.00005 0.00005 2.85781 R4 2.77260 0.00001 0.00000 0.00003 0.00003 2.77263 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.53853 -0.00001 0.00000 -0.00003 -0.00003 2.53850 R7 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85776 0.00001 0.00000 0.00005 0.00005 2.85781 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A2 2.10148 0.00000 0.00000 0.00004 0.00004 2.10152 A3 2.07112 0.00000 0.00000 -0.00003 -0.00003 2.07109 A4 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A5 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A6 2.06905 0.00000 0.00000 -0.00003 -0.00003 2.06902 A7 2.10689 0.00000 0.00000 0.00001 0.00001 2.10690 A8 2.06905 0.00000 0.00000 -0.00003 -0.00003 2.06902 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10849 A11 2.10148 0.00000 0.00000 0.00004 0.00004 2.10152 A12 2.07112 0.00000 0.00000 -0.00003 -0.00003 2.07109 A13 1.89253 0.00000 0.00000 -0.00004 -0.00004 1.89249 A14 1.93492 0.00000 0.00000 -0.00006 -0.00006 1.93487 A15 1.95314 0.00000 0.00000 0.00006 0.00006 1.95320 A16 1.84948 0.00000 0.00000 -0.00001 -0.00001 1.84948 A17 1.91171 0.00000 0.00000 0.00005 0.00005 1.91176 A18 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A19 1.95314 0.00000 0.00000 0.00006 0.00006 1.95320 A20 1.89253 0.00000 0.00000 -0.00004 -0.00004 1.89249 A21 1.93492 0.00000 0.00000 -0.00006 -0.00006 1.93487 A22 1.91171 0.00000 0.00000 0.00005 0.00005 1.91176 A23 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A24 1.84948 0.00000 0.00000 -0.00001 -0.00001 1.84948 D1 3.10503 0.00000 0.00000 0.00000 0.00000 3.10503 D2 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D3 0.03371 0.00000 0.00000 0.00001 0.00001 0.03372 D4 -3.08732 0.00000 0.00000 0.00000 0.00000 -3.08732 D5 -0.52495 0.00000 0.00000 0.00022 0.00022 -0.52473 D6 1.58557 0.00000 0.00000 0.00030 0.00030 1.58587 D7 -2.67417 0.00000 0.00000 0.00024 0.00024 -2.67393 D8 2.68543 0.00000 0.00000 0.00023 0.00023 2.68566 D9 -1.48723 0.00000 0.00000 0.00030 0.00030 -1.48693 D10 0.53621 0.00000 0.00000 0.00024 0.00024 0.53646 D11 0.24078 0.00000 0.00000 -0.00014 -0.00014 0.24064 D12 -2.92093 0.00000 0.00000 -0.00013 -0.00013 -2.92106 D13 -2.92093 0.00000 0.00000 -0.00013 -0.00013 -2.92106 D14 0.20055 0.00000 0.00000 -0.00013 -0.00013 0.20042 D15 3.10503 0.00000 0.00000 0.00000 0.00000 3.10503 D16 0.03371 0.00000 0.00000 0.00001 0.00001 0.03372 D17 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08732 0.00000 0.00000 0.00000 0.00000 -3.08732 D19 1.58557 0.00000 0.00000 0.00030 0.00030 1.58587 D20 -2.67417 0.00000 0.00000 0.00024 0.00024 -2.67393 D21 -0.52495 0.00000 0.00000 0.00022 0.00022 -0.52473 D22 -1.48723 0.00000 0.00000 0.00030 0.00030 -1.48693 D23 0.53621 0.00000 0.00000 0.00024 0.00024 0.53646 D24 2.68543 0.00000 0.00000 0.00023 0.00023 2.68566 D25 0.73665 0.00000 0.00000 -0.00034 -0.00034 0.73631 D26 -1.36272 0.00000 0.00000 -0.00036 -0.00036 -1.36308 D27 2.89491 0.00000 0.00000 -0.00038 -0.00038 2.89454 D28 -1.36272 0.00000 0.00000 -0.00036 -0.00036 -1.36308 D29 2.82110 0.00000 0.00000 -0.00039 -0.00039 2.82071 D30 0.79555 0.00000 0.00000 -0.00040 -0.00040 0.79515 D31 2.89491 0.00000 0.00000 -0.00038 -0.00038 2.89454 D32 0.79555 0.00000 0.00000 -0.00040 -0.00040 0.79515 D33 -1.23000 0.00000 0.00000 -0.00042 -0.00042 -1.23042 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.580769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4672 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8081 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4057 -DE/DX = 0.0 ! ! A3 A(5,1,12) 118.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7157 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7262 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.548 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7157 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.548 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.7262 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.8081 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.4057 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6667 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4338 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.863 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9069 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9676 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.533 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9436 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9069 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.4338 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.863 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.533 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9436 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9676 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.9048 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.9173 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.9315 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) -176.8906 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -30.0776 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 90.8464 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -153.2186 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 153.8639 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -85.2121 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 30.7228 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 13.7957 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.3569 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -167.3569 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 11.4904 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 177.9048 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 1.9315 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.9173 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -176.8906 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 90.8464 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) -153.2186 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -30.0776 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2121 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7228 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8639 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 42.2067 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.078 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8664 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -78.078 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6372 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5816 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 165.8664 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5816 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d)|C6H8|TP1414|14-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||cyclohexadiene PM6||0,1|C,0.0072877618,1.4264826599,0.1054997 817|C,0.0750578802,0.7297483783,1.2520182976|C,-0.0750578802,-0.729748 3783,1.2520182976|C,-0.0072877618,-1.4264826599,0.1054997817|H,0.08455 70236,2.5116196434,0.1075428895|H,0.2233934143,1.2370679108,2.20272559 85|H,-0.2233934143,-1.2370679108,2.2027255985|H,-0.0845570236,-2.51161 96434,0.1075428895|C,0.2689430343,-0.721326524,-1.2034621841|H,1.35996 47039,-0.7083639634,-1.369426102|H,-0.1575708562,-1.2794641176,-2.0452 452812|C,-0.2689430343,0.721326524,-1.2034621841|H,-1.3599647039,0.708 3639634,-1.369426102|H,0.1575708562,1.2794641176,-2.0452452812||Versio n=EM64W-G09RevD.01|State=1-A|HF=-233.4189166|RMSD=1.153e-009|RMSF=7.50 3e-006|ZeroPoint=0.1227988|Thermal=0.1279765|Dipole=0.,0.,-0.1485262|D ipoleDeriv=-0.1643787,-0.0654475,0.1118007,0.0430527,-0.0112211,0.0359 841,0.0576694,-0.0253807,0.0873821,-0.1264946,0.0756673,0.0301129,0.02 0661,0.1049122,0.0661215,0.0189134,0.2355182,0.0243558,-0.1264946,0.07 56673,-0.0301129,0.020661,0.1049122,-0.0661215,-0.0189134,-0.2355182,0 .0243558,-0.1643787,-0.0654475,-0.1118007,0.0430527,-0.011221,-0.03598 41,-0.0576694,0.0253807,0.0873821,0.1132762,-0.0235213,-0.0221723,-0.0 175751,-0.142393,-0.0196367,-0.0096791,-0.0110908,0.0217099,0.1149759, -0.0306905,-0.0249505,-0.018276,-0.007673,-0.0728242,-0.0278062,-0.081 7368,-0.103233,0.1149759,-0.0306905,0.0249505,-0.018276,-0.007673,0.07 28242,0.0278062,0.0817368,-0.103233,0.1132762,-0.0235213,0.0221723,-0. 0175751,-0.142393,0.0196367,0.0096791,0.0110908,0.0217099,0.2031285,0. 0464444,0.0345984,0.0122133,0.0270792,0.0587876,0.0255445,0.0767799,0. 0815718,-0.1696291,0.042492,0.0750643,-0.0112141,0.0529357,0.0708676,0 .0359325,-0.0271724,-0.0132859,0.029122,-0.0449445,-0.0750747,-0.02886 18,-0.0236401,-0.0846588,-0.0426315,-0.0860009,-0.0985006,0.2031285,0. 0464444,-0.0345984,0.0122133,0.0270792,-0.0587876,-0.0255445,-0.076779 9,0.0815718,-0.1696291,0.042492,-0.0750643,-0.0112141,0.0529357,-0.070 8676,-0.0359325,0.0271724,-0.0132859,0.029122,-0.0449445,0.0750747,-0. 0288618,-0.0236401,0.0846588,0.0426315,0.0860009,-0.0985006|Polar=34.6 695451,0.2039364,69.2736771,0.,0.,69.2007182|PG=C02 [X(C6H8)]|NImag=0| |0.14967569,0.03099036,0.71188483,0.06524548,-0.13580833,0.69175664,-0 .05502606,0.00695336,-0.02293589,0.13693107,0.01052537,-0.21767113,0.1 6798379,0.03986336,0.61980649,-0.02672691,0.18363860,-0.40998573,0.065 32361,-0.05909108,0.81300605,0.00763332,0.00069357,0.00091349,-0.06395 293,-0.02219797,-0.00228067,0.13693107,-0.00426311,-0.03561151,0.02969 643,-0.02219797,-0.23728446,-0.01539463,0.03986336,0.61980649,-0.00006 361,0.02564599,0.01112799,0.00228067,0.01539463,-0.11079540,-0.0653236 1,0.05909108,0.81300605,0.00015078,-0.00131622,-0.00368319,0.00763332, -0.00426311,0.00006361,-0.05502606,0.01052537,0.02672691,0.14967569,-0 .00131622,0.00072205,-0.00775175,0.00069357,-0.03561151,-0.02564599,0. 00695336,-0.21767113,-0.18363860,0.03099036,0.71188483,0.00368319,0.00 775175,-0.00916533,-0.00091349,-0.02969643,0.01112799,0.02293589,-0.16 798379,-0.40998573,-0.06524548,0.13580833,0.69175664,-0.03603169,-0.02 203451,-0.00618080,0.00568858,0.00088189,0.00127880,0.01116097,-0.0001 2303,-0.00197097,-0.00087107,-0.00041612,-0.00109346,0.02423579,-0.021 66077,-0.33463527,0.00058938,-0.00189690,-0.01355113,-0.00290019,-0.00 068435,0.00114671,0.00358481,0.00013505,0.00077870,-0.00008565,0.02408 529,0.35466229,-0.00440303,-0.00375330,-0.05660633,0.00189873,0.030184 52,0.00359045,-0.00167830,0.00074767,-0.00412036,0.00027836,0.00054229 ,-0.00057277,0.00430997,-0.00047405,0.05702502,0.00364644,-0.00080201, -0.00169920,-0.04187566,-0.02158162,-0.03388940,0.00159855,0.00033811, -0.00243917,0.00099170,-0.00133271,0.00034386,-0.00701059,0.00071430,0 .00097963,0.03120521,0.00297348,0.01196813,0.01701130,-0.02127476,-0.1 1973458,-0.11423413,-0.00354734,-0.01009506,-0.02885703,-0.00122527,-0 .00564567,0.00237821,0.00073939,0.00107106,-0.00030919,0.02236421,0.12 348904,-0.00469109,-0.01563414,-0.02164007,-0.03417413,-0.11276983,-0. 26825636,0.00052499,0.00264047,0.00350393,-0.00019837,0.00064687,0.000 80321,0.00080310,0.00026039,0.00107553,0.03865473,0.12137965,0.2859310 3,0.00099170,-0.00133271,-0.00034386,0.00159855,0.00033811,0.00243917, -0.04187566,-0.02158162,0.03388940,0.00364644,-0.00080201,0.00169920,0 .00033668,-0.00001340,0.00018039,-0.00051737,0.00031467,0.00010887,0.0 3120521,-0.00122527,-0.00564567,-0.00237821,-0.00354734,-0.01009506,0. 02885703,-0.02127476,-0.11973458,0.11423413,0.00297348,0.01196813,-0.0 1701130,0.00069042,-0.00084750,0.00145479,0.00031467,0.00105169,-0.000 62881,0.02236421,0.12348904,0.00019837,-0.00064687,0.00080321,-0.00052 499,-0.00264047,0.00350393,0.03417413,0.11276983,-0.26825636,0.0046910 9,0.01563414,-0.02164007,0.00013968,-0.00015973,0.00010166,-0.00010887 ,0.00062881,0.00061305,-0.03865473,-0.12137965,0.28593103,-0.00087107, -0.00041612,0.00109346,0.01116097,-0.00012303,0.00197097,0.00568858,0. 00088189,-0.00127880,-0.03603169,-0.02203451,0.00618080,-0.00159378,0. 00008400,0.00021977,0.00033668,0.00069042,-0.00013968,-0.00701059,0.00 073939,-0.00080310,0.02423579,0.00013505,0.00077870,0.00008565,-0.0006 8435,0.00114671,-0.00358481,-0.00189690,-0.01355113,0.00290019,-0.0216 6077,-0.33463527,-0.00058938,0.00008400,-0.00009582,0.00000862,-0.0000 1340,-0.00084750,0.00015973,0.00071430,0.00107106,-0.00026039,0.024085 29,0.35466229,-0.00027836,-0.00054229,-0.00057277,0.00167830,-0.000747 67,-0.00412036,-0.00189873,-0.03018452,0.00359045,0.00440303,0.0037533 0,-0.05660633,-0.00021977,-0.00000862,0.00036270,-0.00018039,-0.001454 79,0.00010166,-0.00097963,0.00030919,0.00107553,-0.00430997,0.00047405 ,0.05702502,0.00658416,-0.00803735,0.00234945,-0.00697466,0.00001100,- 0.00254252,0.00322910,-0.00137496,0.00677936,-0.07441294,-0.00869166,0 .01804406,0.00101944,-0.00165546,-0.00284152,-0.00046197,-0.00020532,- 0.00011608,0.01225318,-0.00098722,0.00034737,0.00300808,0.00035157,-0. 00032097,0.53175574,0.00308682,-0.02151562,-0.00796277,0.00178166,0.00 131218,0.00254060,0.00277782,0.01448991,-0.01035100,-0.01520025,-0.117 74966,0.04869096,-0.00132124,0.00064403,-0.00102138,-0.00008137,-0.000 13264,0.00046716,-0.00007089,-0.00172449,-0.00427688,-0.00394142,-0.00 878819,0.02594089,0.02176919,0.48137389,0.00768927,-0.02856962,0.00226 812,-0.00164446,0.00424398,-0.00133159,0.01040559,0.00735881,-0.033442 66,0.02055031,0.04700408,-0.17535509,-0.00003098,-0.00235331,-0.004798 03,-0.00061684,0.00048730,0.00048178,0.00204625,-0.00239803,-0.0011133 0,-0.00308822,-0.00229595,0.00277735,0.02534977,0.04973816,0.54189289, -0.00036118,-0.00028570,0.00128110,0.00023062,0.00258326,-0.00075438,0 .00091909,-0.00388493,-0.00207779,-0.00375597,-0.00267273,0.00861853,- 0.00015619,0.00012136,0.00015678,0.00000115,0.00004412,0.00004504,0.00 009165,0.00001733,0.00014672,-0.00068498,-0.00018212,0.00079389,-0.283 11530,-0.00247819,0.02934832,0.31134687,-0.00067331,0.00173520,0.00147 169,-0.00199692,-0.00006889,-0.00093688,-0.00016937,-0.00044199,0.0004 6131,-0.01442072,0.00119186,0.00339449,0.00084918,-0.00005344,-0.00020 363,0.00013173,0.00006105,-0.00004791,0.00121363,-0.00008259,0.0001879 1,0.00096813,-0.00053069,0.00019848,-0.00801647,-0.04883555,-0.0001577 9,0.00361680,0.05202244,-0.00077206,-0.00009990,0.00031575,0.00097212, 0.00101406,0.00057331,0.00052756,0.00262212,-0.00141135,0.03017265,0.0 0080658,-0.01021098,0.00001692,-0.00001221,0.00011614,-0.00003279,-0.0 0010541,-0.00001851,-0.00246646,0.00007992,-0.00048826,-0.00032408,0.0 0060230,-0.00035460,0.03680307,-0.00201026,-0.05158129,-0.03808100,-0. 00405187,0.05723318,-0.00039968,0.00300556,-0.00057339,0.00016121,0.00 050460,0.00001027,0.00027681,-0.00128196,0.00019098,0.00217649,0.00394 618,0.00880408,0.00048298,0.00034738,0.00069258,0.00000716,-0.00003227 ,0.00000665,-0.00026613,0.00012857,0.00032993,0.00041579,0.00025405,-0 .00067956,-0.08962291,-0.05332183,-0.08154537,-0.01412538,-0.01704162, -0.02595204,0.09606467,0.00271543,-0.00530893,0.00311290,0.00047839,-0 .00022993,-0.00022681,-0.00078054,-0.00206660,0.00291141,0.00833314,0. 00985702,0.01396460,-0.00057764,-0.00072338,-0.00162325,-0.00015825,0. 00016735,-0.00009721,-0.00103639,0.00045423,0.00046535,0.00011565,0.00 092262,-0.00058627,-0.05246136,-0.11536094,-0.10082269,-0.00077282,-0. 00031097,-0.00023447,0.05614960,0.12692948,-0.00023194,0.00002687,0.00 066613,-0.00048268,0.00074202,0.00059172,0.00054465,0.00463658,-0.0030 5001,-0.01107364,-0.01580190,-0.02340156,0.00002456,0.00011235,0.00006 271,-0.00003477,-0.00010745,-0.00000072,0.00139702,-0.00086464,-0.0009 9296,0.00048934,0.00024681,0.00134052,-0.08002568,-0.10007368,-0.19919 983,0.00096610,0.00249269,0.00414091,0.08677286,0.10819536,0.21777987, -0.07441294,-0.00869166,-0.01804406,0.00322910,-0.00137496,-0.00677936 ,-0.00697466,0.00001100,0.00254252,0.00658416,-0.00803735,-0.00234945, 0.00300808,0.00035157,0.00032097,0.01225318,-0.00098722,-0.00034737,-0 .00046197,-0.00020532,0.00011608,0.00101944,-0.00165546,0.00284152,-0. 09466920,0.03811649,0.00314470,-0.01222616,0.03277024,-0.00012428,0.00 363341,-0.01158867,0.00080589,0.53175574,-0.01520025,-0.11774966,-0.04 869096,0.00277782,0.01448991,0.01035100,0.00178166,0.00131218,-0.00254 060,0.00308682,-0.02151562,0.00796277,-0.00394142,-0.00878819,-0.02594 089,-0.00007089,-0.00172449,0.00427688,-0.00008137,-0.00013264,-0.0004 6716,-0.00132124,0.00064403,0.00102138,0.03811649,-0.16714202,0.000463 38,0.00088913,-0.00018096,0.00038283,0.00799409,-0.01638995,0.00083558 ,0.02176919,0.48137389,-0.02055031,-0.04700408,-0.17535509,-0.01040559 ,-0.00735881,-0.03344266,0.00164446,-0.00424398,-0.00133159,-0.0076892 7,0.02856962,0.00226812,0.00308822,0.00229595,0.00277735,-0.00204625,0 .00239803,-0.00111330,0.00061684,-0.00048730,0.00048178,0.00003098,0.0 0235331,-0.00479803,-0.00314470,-0.00046338,-0.08207362,0.00017461,-0. 00205362,-0.00008713,0.01143375,-0.02524807,0.00156241,-0.02534977,-0. 04973816,0.54189289,-0.00375597,-0.00267273,-0.00861853,0.00091909,-0. 00388493,0.00207779,0.00023062,0.00258326,0.00075438,-0.00036118,-0.00 028570,-0.00128110,-0.00068498,-0.00018212,-0.00079389,0.00009165,0.00 001733,-0.00014672,0.00000115,0.00004412,-0.00004504,-0.00015619,0.000 12136,-0.00015678,-0.01222616,0.00088913,-0.00017461,0.00065086,0.0030 8656,-0.00001392,0.00118493,-0.00008206,0.00063184,-0.28311530,-0.0024 7819,-0.02934832,0.31134687,-0.01442072,0.00119186,-0.00339449,-0.0001 6937,-0.00044199,-0.00046131,-0.00199692,-0.00006889,0.00093688,-0.000 67331,0.00173520,-0.00147169,0.00096813,-0.00053069,-0.00019848,0.0012 1363,-0.00008259,-0.00018791,0.00013173,0.00006105,0.00004791,0.000849 18,-0.00005344,0.00020363,0.03277024,-0.00018096,0.00205362,0.00308656 ,-0.00658601,0.00074560,-0.00031786,0.00208054,0.00000927,-0.00801647, -0.04883555,0.00015779,0.00361680,0.05202244,-0.03017265,-0.00080658,- 0.01021098,-0.00052756,-0.00262212,-0.00141135,-0.00097212,-0.00101406 ,0.00057331,0.00077206,0.00009990,0.00031575,0.00032408,-0.00060230,-0 .00035460,0.00246646,-0.00007992,-0.00048826,0.00003279,0.00010541,-0. 00001851,-0.00001692,0.00001221,0.00011614,0.00012428,-0.00038283,-0.0 0008713,0.00001392,-0.00074560,0.00125901,0.00072570,-0.00026071,0.000 51383,-0.03680307,0.00201026,-0.05158129,0.03808100,0.00405187,0.05723 318,0.00217649,0.00394618,-0.00880408,0.00027681,-0.00128196,-0.000190 98,0.00016121,0.00050460,-0.00001027,-0.00039968,0.00300556,0.00057339 ,0.00041579,0.00025405,0.00067956,-0.00026613,0.00012857,-0.00032993,0 .00000716,-0.00003227,-0.00000665,0.00048298,0.00034738,-0.00069258,0. 00363341,0.00799409,-0.01143375,0.00118493,-0.00031786,-0.00072570,0.0 0001066,-0.00033449,0.00021645,-0.08962291,-0.05332183,0.08154537,-0.0 1412538,-0.01704162,0.02595204,0.09606467,0.00833314,0.00985702,-0.013 96460,-0.00078054,-0.00206660,-0.00291141,0.00047839,-0.00022993,0.000 22681,0.00271543,-0.00530893,-0.00311290,0.00011565,0.00092262,0.00058 627,-0.00103639,0.00045423,-0.00046535,-0.00015825,0.00016735,0.000097 21,-0.00057764,-0.00072338,0.00162325,-0.01158867,-0.01638995,0.025248 07,-0.00008206,0.00208054,0.00026071,-0.00033449,-0.00002054,-0.000449 87,-0.05246136,-0.11536094,0.10082269,-0.00077282,-0.00031097,0.000234 47,0.05614960,0.12692948,0.01107364,0.01580190,-0.02340156,-0.00054465 ,-0.00463658,-0.00305001,0.00048268,-0.00074202,0.00059172,0.00023194, -0.00002687,0.00066613,-0.00048934,-0.00024681,0.00134052,-0.00139702, 0.00086464,-0.00099296,0.00003477,0.00010745,-0.00000072,-0.00002456,- 0.00011235,0.00006271,-0.00080589,-0.00083558,0.00156241,-0.00063184,- 0.00000927,0.00051383,-0.00021645,0.00044987,-0.00001302,0.08002568,0. 10007368,-0.19919983,-0.00096610,-0.00249269,0.00414091,-0.08677286,-0 .10819536,0.21777987||0.00000046,-0.00000002,-0.00001667,-0.00000017,- 0.00001656,0.00000780,0.00000017,0.00001656,0.00000780,-0.00000046,0.0 0000002,-0.00001667,0.00000245,0.00000043,-0.00000129,0.00000133,0.000 00213,-0.00000131,-0.00000133,-0.00000213,-0.00000131,-0.00000245,-0.0 0000043,-0.00000129,-0.00000644,-0.00001065,0.00001841,0.00000436,0.00 000255,-0.00000141,-0.00000061,-0.00000073,-0.00000554,0.00000644,0.00 001065,0.00001841,-0.00000436,-0.00000255,-0.00000141,0.00000061,0.000 00073,-0.00000554|||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 15:43:21 2017.