Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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. 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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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631 g.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- opt_cyclohexadiene_AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02547 0.72429 1.27223 C -0.02547 -0.72429 1.27223 C 0.02547 -1.40836 0.11789 C 0.1708 -0.74083 -1.19878 C -0.1708 0.74083 -1.19878 C -0.02547 1.40836 0.11789 H -0.10729 -1.22931 2.24573 H 0.10729 1.22931 2.24573 H 1.23644 -0.87809 -1.5358 H -0.4763 -1.26278 -1.95439 H 0.4763 1.26278 -1.95439 H -1.23644 0.87809 -1.5358 H 0.00499 2.50801 0.0964 H -0.00499 -2.50801 0.0964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 estimate D2E/DX2 ! ! R2 R(1,6) 1.3428 estimate D2E/DX2 ! ! R3 R(1,8) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.3428 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.4833 estimate D2E/DX2 ! ! R7 R(3,14) 1.1003 estimate D2E/DX2 ! ! R8 R(4,5) 1.5205 estimate D2E/DX2 ! ! R9 R(4,9) 1.1261 estimate D2E/DX2 ! ! R10 R(4,10) 1.1234 estimate D2E/DX2 ! ! R11 R(5,6) 1.4833 estimate D2E/DX2 ! ! R12 R(5,11) 1.1234 estimate D2E/DX2 ! ! R13 R(5,12) 1.1261 estimate D2E/DX2 ! ! R14 R(6,13) 1.1003 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5171 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.4871 estimate D2E/DX2 ! ! A3 A(6,1,8) 121.9957 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5171 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.4871 estimate D2E/DX2 ! ! A6 A(3,2,7) 121.9957 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.5156 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.6608 estimate D2E/DX2 ! ! A9 A(4,3,14) 115.7937 estimate D2E/DX2 ! ! A10 A(3,4,5) 114.6138 estimate D2E/DX2 ! ! A11 A(3,4,9) 107.6697 estimate D2E/DX2 ! ! A12 A(3,4,10) 109.3599 estimate D2E/DX2 ! ! A13 A(5,4,9) 109.3521 estimate D2E/DX2 ! ! A14 A(5,4,10) 108.8639 estimate D2E/DX2 ! ! A15 A(9,4,10) 106.6883 estimate D2E/DX2 ! ! A16 A(4,5,6) 114.6138 estimate D2E/DX2 ! ! A17 A(4,5,11) 108.8639 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.3521 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.3599 estimate D2E/DX2 ! ! A20 A(6,5,12) 107.6697 estimate D2E/DX2 ! ! A21 A(11,5,12) 106.6883 estimate D2E/DX2 ! ! A22 A(1,6,5) 122.5156 estimate D2E/DX2 ! ! A23 A(1,6,13) 121.6608 estimate D2E/DX2 ! ! A24 A(5,6,13) 115.7937 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.4298 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -172.5227 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -172.5227 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 7.5248 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.6591 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.5841 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -178.3906 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.4656 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.6591 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.5841 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -178.3906 estimate D2E/DX2 ! ! D12 D(7,2,3,14) -0.4656 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -18.0674 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 103.8353 estimate D2E/DX2 ! ! D15 D(2,3,4,10) -140.6097 estimate D2E/DX2 ! ! D16 D(14,3,4,5) 163.8941 estimate D2E/DX2 ! ! D17 D(14,3,4,9) -74.2032 estimate D2E/DX2 ! ! D18 D(14,3,4,10) 41.3518 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 24.9733 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 147.7835 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -96.0081 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -96.0081 estimate D2E/DX2 ! ! D23 D(9,4,5,11) 26.8021 estimate D2E/DX2 ! ! D24 D(9,4,5,12) 143.0105 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 147.7835 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -89.4063 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 26.8021 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -18.0674 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 163.8941 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -140.6097 estimate D2E/DX2 ! ! D31 D(11,5,6,13) 41.3518 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 103.8353 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -74.2032 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 0.025470 0.724288 1.272231 2 6 0 -0.025470 -0.724288 1.272231 3 6 0 0.025470 -1.408357 0.117889 4 6 0 0.170798 -0.740833 -1.198776 5 6 0 -0.170798 0.740833 -1.198776 6 6 0 -0.025470 1.408357 0.117889 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 0.107287 1.229311 2.245727 9 1 0 1.236442 -0.878085 -1.535802 10 1 0 -0.476304 -1.262782 -1.954385 11 1 0 0.476304 1.262782 -1.954385 12 1 0 -1.236442 0.878085 -1.535802 13 1 0 0.004988 2.508008 0.096402 14 1 0 -0.004988 -2.508008 0.096402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342777 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528071 1.520533 0.000000 6 C 1.342777 2.425011 2.817175 2.528071 1.483346 7 H 2.186748 1.099744 2.139480 3.490063 3.968640 8 H 1.099744 2.186748 3.389938 3.968640 3.490063 9 H 3.452405 3.082389 2.117153 1.126065 2.171361 10 H 3.822470 3.302163 2.137122 1.123440 2.163042 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 3.082389 3.452405 3.091105 2.171361 1.126065 13 H 2.136504 3.439657 3.916478 3.501421 2.198021 14 H 3.439657 2.136504 1.100283 2.198021 3.501421 6 7 8 9 10 6 C 0.000000 7 H 3.389938 0.000000 8 H 2.139480 2.467968 0.000000 9 H 3.091105 4.028514 4.473932 0.000000 10 H 3.410653 4.216424 4.918541 1.804634 0.000000 11 H 2.137122 4.918541 4.216424 2.310050 2.699247 12 H 2.117153 4.473932 4.028514 3.033033 2.310050 13 H 1.100283 4.312744 2.503024 3.955527 4.319285 14 H 3.916478 2.503024 4.312744 2.619520 2.445088 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.445088 2.619520 0.000000 14 H 4.319285 3.955527 5.016026 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 0.025470 0.724288 1.272231 2 6 0 -0.025470 -0.724288 1.272231 3 6 0 0.025470 -1.408357 0.117889 4 6 0 0.170798 -0.740833 -1.198776 5 6 0 -0.170798 0.740833 -1.198776 6 6 0 -0.025470 1.408357 0.117889 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 0.107287 1.229311 2.245727 9 1 0 1.236442 -0.878085 -1.535802 10 1 0 -0.476304 -1.262782 -1.954385 11 1 0 0.476304 1.262782 -1.954385 12 1 0 -1.236442 0.878085 -1.535802 13 1 0 0.004988 2.508008 0.096402 14 1 0 -0.004988 -2.508008 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489507 5.0364709 2.6558216 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 218.9867002236 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= 7.68D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (A) (B) (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) = -233.413662029 A.U. after 13 cycles NFock= 13 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) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (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) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18787 -10.18765 -10.18064 -10.18064 -10.17793 Alpha occ. eigenvalues -- -10.17758 -0.83475 -0.73879 -0.73653 -0.61050 Alpha occ. eigenvalues -- -0.58474 -0.49975 -0.47082 -0.44458 -0.42318 Alpha occ. eigenvalues -- -0.40628 -0.38448 -0.36194 -0.32724 -0.31384 Alpha occ. eigenvalues -- -0.30300 -0.20006 Alpha virt. eigenvalues -- -0.01841 0.08386 0.09913 0.12644 0.13046 Alpha virt. eigenvalues -- 0.14507 0.16961 0.17302 0.19258 0.21899 Alpha virt. eigenvalues -- 0.24161 0.26572 0.27701 0.34626 0.44155 Alpha virt. eigenvalues -- 0.48408 0.51703 0.53337 0.54628 0.58846 Alpha virt. eigenvalues -- 0.59139 0.61139 0.61849 0.63449 0.65301 Alpha virt. eigenvalues -- 0.66397 0.66419 0.71108 0.72905 0.77009 Alpha virt. eigenvalues -- 0.82434 0.84659 0.84799 0.86746 0.86947 Alpha virt. eigenvalues -- 0.89936 0.90614 0.92857 0.93050 0.97062 Alpha virt. eigenvalues -- 1.01953 1.06299 1.09948 1.17757 1.22554 Alpha virt. eigenvalues -- 1.33090 1.35603 1.42188 1.49268 1.51661 Alpha virt. eigenvalues -- 1.55226 1.65347 1.73546 1.81020 1.84154 Alpha virt. eigenvalues -- 1.85903 1.88577 1.92346 1.98000 2.01993 Alpha virt. eigenvalues -- 2.04262 2.09087 2.16632 2.20657 2.20763 Alpha virt. eigenvalues -- 2.24440 2.34767 2.35750 2.39877 2.50469 Alpha virt. eigenvalues -- 2.56313 2.58611 2.63438 2.68511 2.69261 Alpha virt. eigenvalues -- 2.74427 2.97993 3.22800 4.09662 4.16573 Alpha virt. eigenvalues -- 4.17374 4.35607 4.39509 4.64473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825704 0.429380 -0.032362 -0.031625 -0.028922 0.672333 2 C 0.429380 4.825704 0.672333 -0.028922 -0.031625 -0.032362 3 C -0.032362 0.672333 4.917415 0.374018 -0.030039 -0.036751 4 C -0.031625 -0.028922 0.374018 5.050616 0.352943 -0.030039 5 C -0.028922 -0.031625 -0.030039 0.352943 5.050616 0.374018 6 C 0.672333 -0.032362 -0.036751 -0.030039 0.374018 4.917415 7 H -0.049128 0.360960 -0.048843 0.006464 -0.000112 0.006296 8 H 0.360960 -0.049128 0.006296 -0.000112 0.006464 -0.048843 9 H 0.002865 -0.005446 -0.041776 0.360103 -0.035887 0.001284 10 H 0.000872 0.001606 -0.032374 0.365624 -0.033560 0.003495 11 H 0.001606 0.000872 0.003495 -0.033560 0.365624 -0.032374 12 H -0.005446 0.002865 0.001284 -0.035887 0.360103 -0.041776 13 H -0.035163 0.005424 0.000164 0.004712 -0.055720 0.360472 14 H 0.005424 -0.035163 0.360472 -0.055720 0.004712 0.000164 7 8 9 10 11 12 1 C -0.049128 0.360960 0.002865 0.000872 0.001606 -0.005446 2 C 0.360960 -0.049128 -0.005446 0.001606 0.000872 0.002865 3 C -0.048843 0.006296 -0.041776 -0.032374 0.003495 0.001284 4 C 0.006464 -0.000112 0.360103 0.365624 -0.033560 -0.035887 5 C -0.000112 0.006464 -0.035887 -0.033560 0.365624 0.360103 6 C 0.006296 -0.048843 0.001284 0.003495 -0.032374 -0.041776 7 H 0.617321 -0.006077 -0.000185 -0.000155 0.000011 0.000017 8 H -0.006077 0.617321 0.000017 0.000011 -0.000155 -0.000185 9 H -0.000185 0.000017 0.613939 -0.035698 -0.011757 0.006425 10 H -0.000155 0.000011 -0.035698 0.604104 0.002201 -0.011757 11 H 0.000011 -0.000155 -0.011757 0.002201 0.604104 -0.035698 12 H 0.000017 -0.000185 0.006425 -0.011757 -0.035698 0.613939 13 H -0.000161 -0.007749 -0.000116 -0.000156 -0.003757 0.001363 14 H -0.007749 -0.000161 0.001363 -0.003757 -0.000156 -0.000116 13 14 1 C -0.035163 0.005424 2 C 0.005424 -0.035163 3 C 0.000164 0.360472 4 C 0.004712 -0.055720 5 C -0.055720 0.004712 6 C 0.360472 0.000164 7 H -0.000161 -0.007749 8 H -0.007749 -0.000161 9 H -0.000116 0.001363 10 H -0.000156 -0.003757 11 H -0.003757 -0.000156 12 H 0.001363 -0.000116 13 H 0.607984 0.000011 14 H 0.000011 0.607984 Mulliken charges: 1 1 C -0.116499 2 C -0.116499 3 C -0.113333 4 C -0.298616 5 C -0.298616 6 C -0.113333 7 H 0.121342 8 H 0.121342 9 H 0.144870 10 H 0.139544 11 H 0.139544 12 H 0.144870 13 H 0.122692 14 H 0.122692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004843 2 C 0.004843 3 C 0.009359 4 C -0.014202 5 C -0.014202 6 C 0.009359 Electronic spatial extent (au): = 509.4556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4565 Tot= 0.4565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5279 YY= -34.9196 ZZ= -34.3808 XY= 0.1641 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5851 YY= 1.0231 ZZ= 1.5620 XY= 0.1641 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0740 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3672 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3235 XYZ= -0.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.0251 YYYY= -298.1859 ZZZZ= -314.2115 XXXY= 5.1152 XXXZ= 0.0000 YYYX= 7.4074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5317 XXZZ= -64.8616 YYZZ= -104.4642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.4214 N-N= 2.189867002236D+02 E-N=-9.777354970635D+02 KE= 2.310635619613D+02 Symmetry A KE= 1.181421050563D+02 Symmetry B KE= 1.129214569049D+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 0.002264234 0.013350632 0.006060527 2 6 -0.002264234 -0.013350632 0.006060527 3 6 -0.004443315 -0.018081072 0.012338649 4 6 0.008742892 -0.012778638 -0.023470303 5 6 -0.008742892 0.012778638 -0.023470303 6 6 0.004443315 0.018081072 0.012338649 7 1 0.000943797 0.000942949 -0.008460782 8 1 -0.000943797 -0.000942949 -0.008460782 9 1 -0.013075083 -0.000838784 0.001699068 10 1 0.012750048 0.005269073 0.008226223 11 1 -0.012750048 -0.005269073 0.008226223 12 1 0.013075083 0.000838784 0.001699068 13 1 -0.000617255 -0.007302045 0.003606618 14 1 0.000617255 0.007302045 0.003606618 ------------------------------------------------------------------- Cartesian Forces: Max 0.023470303 RMS 0.009957559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018403451 RMS 0.005700985 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 --- 0.00745 0.01448 0.01601 0.01789 0.02108 Eigenvalues --- 0.02116 0.02419 0.03803 0.03904 0.05590 Eigenvalues --- 0.05907 0.09796 0.09812 0.09910 0.12418 Eigenvalues --- 0.15990 0.15991 0.16000 0.16000 0.21439 Eigenvalues --- 0.21511 0.22000 0.29575 0.30957 0.30957 Eigenvalues --- 0.31218 0.31218 0.32842 0.33651 0.33651 Eigenvalues --- 0.33695 0.33710 0.33710 0.37394 0.53741 Eigenvalues --- 0.55597 RFO step: Lambda=-8.04459415D-03 EMin= 7.44694448D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02944959 RMS(Int)= 0.00057316 Iteration 2 RMS(Cart)= 0.00056103 RMS(Int)= 0.00012370 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012370 ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 0.01386 0.00000 0.03617 0.03621 2.77532 R2 2.53748 -0.00137 0.00000 -0.00215 -0.00211 2.53537 R3 2.07821 -0.00799 0.00000 -0.02316 -0.02316 2.05506 R4 2.53748 -0.00137 0.00000 -0.00215 -0.00211 2.53537 R5 2.07821 -0.00799 0.00000 -0.02316 -0.02316 2.05506 R6 2.80312 0.01658 0.00000 0.04694 0.04694 2.85006 R7 2.07923 -0.00739 0.00000 -0.02144 -0.02144 2.05780 R8 2.87339 0.01840 0.00000 0.05842 0.05833 2.93172 R9 2.12795 -0.01278 0.00000 -0.04023 -0.04023 2.08773 R10 2.12299 -0.01533 0.00000 -0.04787 -0.04787 2.07513 R11 2.80312 0.01658 0.00000 0.04694 0.04694 2.85006 R12 2.12299 -0.01533 0.00000 -0.04787 -0.04787 2.07513 R13 2.12795 -0.01278 0.00000 -0.04023 -0.04023 2.08773 R14 2.07923 -0.00739 0.00000 -0.02144 -0.02144 2.05780 A1 2.10342 0.00291 0.00000 0.01049 0.01039 2.11381 A2 2.05054 0.00172 0.00000 0.01368 0.01363 2.06417 A3 2.12923 -0.00464 0.00000 -0.02415 -0.02420 2.10502 A4 2.10342 0.00291 0.00000 0.01049 0.01039 2.11381 A5 2.05054 0.00172 0.00000 0.01368 0.01363 2.06417 A6 2.12923 -0.00464 0.00000 -0.02415 -0.02420 2.10502 A7 2.13830 -0.00153 0.00000 -0.01102 -0.01118 2.12712 A8 2.12338 -0.00281 0.00000 -0.01609 -0.01611 2.10727 A9 2.02098 0.00431 0.00000 0.02639 0.02633 2.04732 A10 2.00039 -0.00165 0.00000 -0.00782 -0.00806 1.99233 A11 1.87919 0.00065 0.00000 0.00718 0.00730 1.88649 A12 1.90869 0.00009 0.00000 0.00249 0.00251 1.91119 A13 1.90855 0.00166 0.00000 0.01530 0.01529 1.92385 A14 1.90003 0.00192 0.00000 0.01530 0.01544 1.91548 A15 1.86206 -0.00282 0.00000 -0.03499 -0.03502 1.82704 A16 2.00039 -0.00165 0.00000 -0.00782 -0.00806 1.99233 A17 1.90003 0.00192 0.00000 0.01530 0.01544 1.91548 A18 1.90855 0.00166 0.00000 0.01530 0.01529 1.92385 A19 1.90869 0.00009 0.00000 0.00249 0.00251 1.91119 A20 1.87919 0.00065 0.00000 0.00718 0.00730 1.88649 A21 1.86206 -0.00282 0.00000 -0.03499 -0.03502 1.82704 A22 2.13830 -0.00153 0.00000 -0.01102 -0.01118 2.12712 A23 2.12338 -0.00281 0.00000 -0.01609 -0.01611 2.10727 A24 2.02098 0.00431 0.00000 0.02639 0.02633 2.04732 D1 0.12967 0.00109 0.00000 0.02525 0.02554 0.15521 D2 -3.01109 0.00038 0.00000 0.00393 0.00400 -3.00709 D3 -3.01109 0.00038 0.00000 0.00393 0.00400 -3.00709 D4 0.13133 -0.00033 0.00000 -0.01739 -0.01754 0.11379 D5 0.02896 -0.00005 0.00000 -0.00545 -0.00541 0.02355 D6 3.13433 -0.00075 0.00000 -0.02965 -0.02926 3.10508 D7 -3.11350 0.00069 0.00000 0.01687 0.01665 -3.09685 D8 -0.00813 0.00000 0.00000 -0.00733 -0.00719 -0.01532 D9 0.02896 -0.00005 0.00000 -0.00545 -0.00541 0.02355 D10 3.13433 -0.00075 0.00000 -0.02965 -0.02926 3.10508 D11 -3.11350 0.00069 0.00000 0.01687 0.01665 -3.09685 D12 -0.00813 0.00000 0.00000 -0.00733 -0.00719 -0.01532 D13 -0.31534 -0.00065 0.00000 -0.02657 -0.02656 -0.34190 D14 1.81227 0.00087 0.00000 -0.00680 -0.00687 1.80540 D15 -2.45410 -0.00205 0.00000 -0.04295 -0.04296 -2.49707 D16 2.86049 0.00014 0.00000 -0.00291 -0.00270 2.85779 D17 -1.29509 0.00166 0.00000 0.01685 0.01699 -1.27810 D18 0.72173 -0.00127 0.00000 -0.01929 -0.01910 0.70262 D19 0.43587 0.00089 0.00000 0.04181 0.04190 0.47777 D20 2.57931 0.00132 0.00000 0.05127 0.05131 2.63062 D21 -1.67566 -0.00006 0.00000 0.02647 0.02654 -1.64912 D22 -1.67566 -0.00006 0.00000 0.02647 0.02654 -1.64912 D23 0.46778 0.00037 0.00000 0.03593 0.03595 0.50374 D24 2.49600 -0.00101 0.00000 0.01112 0.01118 2.50719 D25 2.57931 0.00132 0.00000 0.05127 0.05131 2.63062 D26 -1.56043 0.00175 0.00000 0.06073 0.06072 -1.49971 D27 0.46778 0.00037 0.00000 0.03593 0.03595 0.50374 D28 -0.31534 -0.00065 0.00000 -0.02657 -0.02656 -0.34190 D29 2.86049 0.00014 0.00000 -0.00291 -0.00270 2.85779 D30 -2.45410 -0.00205 0.00000 -0.04295 -0.04296 -2.49707 D31 0.72173 -0.00127 0.00000 -0.01929 -0.01910 0.70262 D32 1.81227 0.00087 0.00000 -0.00680 -0.00687 1.80540 D33 -1.29509 0.00166 0.00000 0.01685 0.01699 -1.27810 Item Value Threshold Converged? Maximum Force 0.018403 0.000450 NO RMS Force 0.005701 0.000300 NO Maximum Displacement 0.116908 0.001800 NO RMS Displacement 0.029357 0.001200 NO Predicted change in Energy=-4.227875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039766 0.733239 1.270655 2 6 0 -0.039766 -0.733239 1.270655 3 6 0 0.011615 -1.430301 0.125442 4 6 0 0.182720 -0.753874 -1.211641 5 6 0 -0.182720 0.753874 -1.211641 6 6 0 -0.011615 1.430301 0.125442 7 1 0 -0.122040 -1.244565 2.226903 8 1 0 0.122040 1.244565 2.226903 9 1 0 1.229906 -0.893113 -1.534979 10 1 0 -0.414439 -1.280400 -1.967960 11 1 0 0.414439 1.280400 -1.967960 12 1 0 -1.229906 0.893113 -1.534979 13 1 0 0.013835 2.518902 0.134866 14 1 0 -0.013835 -2.518902 0.134866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468634 0.000000 3 C 2.448104 1.341659 0.000000 4 C 2.897194 2.492332 1.508185 0.000000 5 C 2.492332 2.897194 2.568302 1.551402 0.000000 6 C 1.341659 2.448104 2.860696 2.568302 1.508185 7 H 2.202794 1.087489 2.113883 3.486724 3.977565 8 H 1.087489 2.202794 3.403416 3.977565 3.486724 9 H 3.454423 3.083701 2.128333 1.104778 2.193769 10 H 3.840530 3.305812 2.141570 1.098110 2.182654 11 H 3.305812 3.840530 3.448549 2.182654 1.098110 12 H 3.083701 3.454423 3.113940 2.193769 1.104778 13 H 2.116431 3.445187 3.949214 3.542974 2.228686 14 H 3.445187 2.116431 1.088939 2.228686 3.542974 6 7 8 9 10 6 C 0.000000 7 H 3.403416 0.000000 8 H 2.113883 2.501068 0.000000 9 H 3.113940 4.012859 4.466407 0.000000 10 H 3.448549 4.205194 4.925457 1.743942 0.000000 11 H 2.141570 4.925457 4.205194 2.361486 2.691604 12 H 2.128333 4.466407 4.012859 3.039947 2.361486 13 H 1.088939 4.307988 2.451991 3.988616 4.363483 14 H 3.949214 2.451991 4.307988 2.641679 2.473105 11 12 13 14 11 H 0.000000 12 H 1.743942 0.000000 13 H 2.473105 2.641679 0.000000 14 H 4.363483 3.988616 5.037880 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 0.733778 0.028118 1.272220 2 6 0 -0.733778 -0.028118 1.272220 3 6 0 -1.423116 -0.143651 0.127007 4 6 0 -0.733778 -0.251558 -1.210076 5 6 0 0.733778 0.251558 -1.210076 6 6 0 1.423116 0.143651 0.127007 7 1 0 -1.250517 0.006585 2.228468 8 1 0 1.250517 -0.006585 2.228468 9 1 0 -0.775716 -1.307128 -1.533414 10 1 0 -1.313201 0.294425 -1.966395 11 1 0 1.313201 -0.294425 -1.966395 12 1 0 0.775716 1.307128 -1.533414 13 1 0 2.509416 0.218840 0.136432 14 1 0 -2.509416 -0.218840 0.136432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0170183 5.0034332 2.6116227 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 217.7011543953 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= 8.48D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737744 0.000000 0.000000 0.675080 Ang= 84.92 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.417788954 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.000717856 -0.000637750 -0.000225212 2 6 0.000717856 0.000637750 -0.000225212 3 6 -0.000994624 -0.000267042 0.001260600 4 6 0.001827533 -0.000158291 -0.002381037 5 6 -0.001827533 0.000158291 -0.002381037 6 6 0.000994624 0.000267042 0.001260600 7 1 -0.000106925 -0.000199591 -0.000007943 8 1 0.000106925 0.000199591 -0.000007943 9 1 -0.000790649 0.001203785 0.001140226 10 1 0.000179067 0.000938250 -0.000213986 11 1 -0.000179067 -0.000938250 -0.000213986 12 1 0.000790649 -0.001203785 0.001140226 13 1 0.000399729 -0.000426355 0.000427351 14 1 -0.000399729 0.000426355 0.000427351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381037 RMS 0.000914558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551624 RMS 0.000535819 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= -4.13D-03 DEPred=-4.23D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7928D-01 Trust test= 9.76D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01454 0.01595 0.01771 0.02091 Eigenvalues --- 0.02122 0.02407 0.03765 0.03887 0.05522 Eigenvalues --- 0.06006 0.09839 0.09865 0.10074 0.12408 Eigenvalues --- 0.15827 0.15973 0.15998 0.16000 0.21285 Eigenvalues --- 0.21467 0.21999 0.29743 0.30201 0.30957 Eigenvalues --- 0.31218 0.31346 0.32854 0.32883 0.33651 Eigenvalues --- 0.33660 0.33710 0.33895 0.37991 0.53809 Eigenvalues --- 0.55527 RFO step: Lambda=-3.76244416D-04 EMin= 7.43841583D-03 Quartic linear search produced a step of 0.03761. Iteration 1 RMS(Cart)= 0.02240370 RMS(Int)= 0.00028182 Iteration 2 RMS(Cart)= 0.00032009 RMS(Int)= 0.00008158 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008158 ClnCor: largest displacement from symmetrization is 1.65D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77532 -0.00097 0.00136 -0.00256 -0.00111 2.77420 R2 2.53537 -0.00049 -0.00008 -0.00071 -0.00075 2.53462 R3 2.05506 0.00009 -0.00087 0.00056 -0.00031 2.05474 R4 2.53537 -0.00049 -0.00008 -0.00071 -0.00075 2.53462 R5 2.05506 0.00009 -0.00087 0.00056 -0.00031 2.05474 R6 2.85006 0.00155 0.00177 0.00392 0.00564 2.85570 R7 2.05780 -0.00041 -0.00081 -0.00102 -0.00183 2.05597 R8 2.93172 -0.00148 0.00219 -0.00634 -0.00422 2.92750 R9 2.08773 -0.00123 -0.00151 -0.00365 -0.00516 2.08256 R10 2.07513 -0.00040 -0.00180 -0.00078 -0.00258 2.07255 R11 2.85006 0.00155 0.00177 0.00392 0.00564 2.85570 R12 2.07513 -0.00040 -0.00180 -0.00078 -0.00258 2.07255 R13 2.08773 -0.00123 -0.00151 -0.00365 -0.00516 2.08256 R14 2.05780 -0.00041 -0.00081 -0.00102 -0.00183 2.05597 A1 2.11381 -0.00001 0.00039 -0.00168 -0.00136 2.11245 A2 2.06417 0.00019 0.00051 0.00184 0.00238 2.06655 A3 2.10502 -0.00018 -0.00091 -0.00015 -0.00103 2.10400 A4 2.11381 -0.00001 0.00039 -0.00168 -0.00136 2.11245 A5 2.06417 0.00019 0.00051 0.00184 0.00238 2.06655 A6 2.10502 -0.00018 -0.00091 -0.00015 -0.00103 2.10400 A7 2.12712 0.00024 -0.00042 -0.00153 -0.00216 2.12496 A8 2.10727 -0.00062 -0.00061 -0.00239 -0.00292 2.10435 A9 2.04732 0.00037 0.00099 0.00347 0.00453 2.05185 A10 1.99233 -0.00034 -0.00030 -0.00689 -0.00752 1.98481 A11 1.88649 0.00040 0.00027 0.00330 0.00362 1.89012 A12 1.91119 0.00058 0.00009 0.00664 0.00682 1.91802 A13 1.92385 -0.00034 0.00058 -0.00385 -0.00318 1.92066 A14 1.91548 -0.00065 0.00058 -0.00578 -0.00509 1.91039 A15 1.82704 0.00042 -0.00132 0.00805 0.00667 1.83371 A16 1.99233 -0.00034 -0.00030 -0.00689 -0.00752 1.98481 A17 1.91548 -0.00065 0.00058 -0.00578 -0.00509 1.91039 A18 1.92385 -0.00034 0.00058 -0.00385 -0.00318 1.92066 A19 1.91119 0.00058 0.00009 0.00664 0.00682 1.91802 A20 1.88649 0.00040 0.00027 0.00330 0.00362 1.89012 A21 1.82704 0.00042 -0.00132 0.00805 0.00667 1.83371 A22 2.12712 0.00024 -0.00042 -0.00153 -0.00216 2.12496 A23 2.10727 -0.00062 -0.00061 -0.00239 -0.00292 2.10435 A24 2.04732 0.00037 0.00099 0.00347 0.00453 2.05185 D1 0.15521 0.00003 0.00096 0.00909 0.01005 0.16526 D2 -3.00709 0.00006 0.00015 0.00959 0.00974 -2.99736 D3 -3.00709 0.00006 0.00015 0.00959 0.00974 -2.99736 D4 0.11379 0.00009 -0.00066 0.01009 0.00942 0.12321 D5 0.02355 0.00007 -0.00020 0.00704 0.00683 0.03038 D6 3.10508 -0.00002 -0.00110 -0.00217 -0.00324 3.10184 D7 -3.09685 0.00004 0.00063 0.00651 0.00711 -3.08974 D8 -0.01532 -0.00006 -0.00027 -0.00270 -0.00296 -0.01828 D9 0.02355 0.00007 -0.00020 0.00704 0.00683 0.03038 D10 3.10508 -0.00002 -0.00110 -0.00217 -0.00324 3.10184 D11 -3.09685 0.00004 0.00063 0.00651 0.00711 -3.08974 D12 -0.01532 -0.00006 -0.00027 -0.00270 -0.00296 -0.01828 D13 -0.34190 -0.00046 -0.00100 -0.03630 -0.03730 -0.37920 D14 1.80540 -0.00083 -0.00026 -0.04349 -0.04381 1.76158 D15 -2.49707 0.00018 -0.00162 -0.02888 -0.03046 -2.52752 D16 2.85779 -0.00034 -0.00010 -0.02721 -0.02729 2.83050 D17 -1.27810 -0.00071 0.00064 -0.03440 -0.03380 -1.31190 D18 0.70262 0.00030 -0.00072 -0.01979 -0.02044 0.68218 D19 0.47777 0.00034 0.00158 0.04755 0.04907 0.52684 D20 2.63062 0.00035 0.00193 0.04682 0.04870 2.67933 D21 -1.64912 0.00031 0.00100 0.05106 0.05205 -1.59707 D22 -1.64912 0.00031 0.00100 0.05106 0.05205 -1.59707 D23 0.50374 0.00033 0.00135 0.05033 0.05168 0.55542 D24 2.50719 0.00028 0.00042 0.05456 0.05503 2.56221 D25 2.63062 0.00035 0.00193 0.04682 0.04870 2.67933 D26 -1.49971 0.00037 0.00228 0.04609 0.04834 -1.45137 D27 0.50374 0.00033 0.00135 0.05033 0.05168 0.55542 D28 -0.34190 -0.00046 -0.00100 -0.03630 -0.03730 -0.37920 D29 2.85779 -0.00034 -0.00010 -0.02721 -0.02729 2.83050 D30 -2.49707 0.00018 -0.00162 -0.02888 -0.03046 -2.52752 D31 0.70262 0.00030 -0.00072 -0.01979 -0.02044 0.68218 D32 1.80540 -0.00083 -0.00026 -0.04349 -0.04381 1.76158 D33 -1.27810 -0.00071 0.00064 -0.03440 -0.03380 -1.31190 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.070288 0.001800 NO RMS Displacement 0.022455 0.001200 NO Predicted change in Energy=-1.953545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049059 0.732381 1.268653 2 6 0 -0.049059 -0.732381 1.268653 3 6 0 -0.000631 -1.428670 0.123302 4 6 0 0.194980 -0.749641 -1.212473 5 6 0 -0.194980 0.749641 -1.212473 6 6 0 0.000631 1.428670 0.123302 7 1 0 -0.142381 -1.244520 2.223262 8 1 0 0.142381 1.244520 2.223262 9 1 0 1.250265 -0.865484 -1.508206 10 1 0 -0.377244 -1.275962 -1.986032 11 1 0 0.377244 1.275962 -1.986032 12 1 0 -1.250265 0.865484 -1.508206 13 1 0 0.036974 2.515972 0.134780 14 1 0 -0.036974 -2.515972 0.134780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468045 0.000000 3 C 2.446311 1.341264 0.000000 4 C 2.893729 2.493158 1.511171 0.000000 5 C 2.493158 2.893729 2.562636 1.549167 0.000000 6 C 1.341264 2.446311 2.857339 2.562636 1.511171 7 H 2.203648 1.087324 2.112779 3.487548 3.972873 8 H 1.087324 2.203648 3.402385 3.972873 3.487548 9 H 3.421551 3.068698 2.131605 1.102046 2.187424 10 H 3.848136 3.316046 2.148127 1.096744 2.175933 11 H 3.316046 3.848136 3.450669 2.175933 1.096744 12 H 3.068698 3.421551 3.080024 2.187424 1.102046 13 H 2.113531 3.441638 3.944838 3.536140 2.233566 14 H 3.441638 2.113531 1.087971 2.233566 3.536140 6 7 8 9 10 6 C 0.000000 7 H 3.402385 0.000000 8 H 2.112779 2.505276 0.000000 9 H 3.080024 4.000873 4.427570 0.000000 10 H 3.450669 4.215958 4.933659 1.745164 0.000000 11 H 2.148127 4.933659 4.215958 2.361414 2.661122 12 H 2.131605 4.427570 4.000873 3.041201 2.361414 13 H 1.087971 4.305256 2.447338 3.950408 4.364423 14 H 3.944838 2.447338 4.305256 2.660921 2.480171 11 12 13 14 11 H 0.000000 12 H 1.745164 0.000000 13 H 2.480171 2.660921 0.000000 14 H 4.364423 3.950408 5.032488 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 0.734018 0.002733 1.271348 2 6 0 -0.734018 -0.002733 1.271348 3 6 0 -1.425154 -0.100164 0.125998 4 6 0 -0.734018 -0.247382 -1.209777 5 6 0 0.734018 0.247382 -1.209777 6 6 0 1.425154 0.100164 0.125998 7 1 0 -1.251464 0.054225 2.225957 8 1 0 1.251464 -0.054225 2.225957 9 1 0 -0.775121 -1.308210 -1.505510 10 1 0 -1.299397 0.286285 -1.983337 11 1 0 1.299397 -0.286285 -1.983337 12 1 0 0.775121 1.308210 -1.505510 13 1 0 2.512312 0.140620 0.137475 14 1 0 -2.512312 -0.140620 0.137475 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0301119 4.9991891 2.6199535 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 217.8266363737 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= 8.78D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000000 0.000000 0.012087 Ang= 1.39 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418127234 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000515544 -0.000929362 0.000017025 2 6 0.000515544 0.000929362 0.000017025 3 6 -0.000210862 -0.000255088 -0.000575981 4 6 -0.000090476 0.000336628 -0.000026801 5 6 0.000090476 -0.000336628 -0.000026801 6 6 0.000210862 0.000255088 -0.000575981 7 1 -0.000195018 -0.000110302 0.000169439 8 1 0.000195018 0.000110302 0.000169439 9 1 0.000676183 0.000504545 0.000780535 10 1 0.000079729 -0.000045293 -0.000455796 11 1 -0.000079729 0.000045293 -0.000455796 12 1 -0.000676183 -0.000504545 0.000780535 13 1 0.000492608 0.000217410 0.000091579 14 1 -0.000492608 -0.000217410 0.000091579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929362 RMS 0.000414482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562218 RMS 0.000245825 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= -3.38D-04 DEPred=-1.95D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8182D-01 Trust test= 1.73D+00 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00139 0.01457 0.01615 0.01771 0.02089 Eigenvalues --- 0.02130 0.02406 0.03812 0.03968 0.05558 Eigenvalues --- 0.06006 0.09743 0.09778 0.10781 0.12341 Eigenvalues --- 0.15961 0.15962 0.15998 0.16059 0.21158 Eigenvalues --- 0.21940 0.22000 0.30089 0.30957 0.31218 Eigenvalues --- 0.31325 0.32214 0.32834 0.33635 0.33651 Eigenvalues --- 0.33710 0.33836 0.37797 0.43030 0.53772 Eigenvalues --- 0.57476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.99582667D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.58271 -2.58271 Iteration 1 RMS(Cart)= 0.10412411 RMS(Int)= 0.02656371 Iteration 2 RMS(Cart)= 0.02478364 RMS(Int)= 0.00249131 Iteration 3 RMS(Cart)= 0.00045196 RMS(Int)= 0.00245331 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00245331 ClnCor: largest displacement from symmetrization is 7.52D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77420 -0.00056 -0.00287 0.00101 0.00045 2.77465 R2 2.53462 0.00029 -0.00193 0.00289 0.00222 2.53684 R3 2.05474 0.00022 -0.00081 0.00053 -0.00028 2.05447 R4 2.53462 0.00029 -0.00193 0.00289 0.00222 2.53684 R5 2.05474 0.00022 -0.00081 0.00053 -0.00028 2.05447 R6 2.85570 -0.00011 0.01457 -0.00155 0.01202 2.86772 R7 2.05597 0.00023 -0.00473 0.00160 -0.00313 2.05284 R8 2.92750 -0.00051 -0.01091 -0.00194 -0.01525 2.91225 R9 2.08256 0.00039 -0.01334 0.00368 -0.00966 2.07290 R10 2.07255 0.00030 -0.00667 0.00074 -0.00593 2.06662 R11 2.85570 -0.00011 0.01457 -0.00155 0.01202 2.86772 R12 2.07255 0.00030 -0.00667 0.00074 -0.00593 2.06662 R13 2.08256 0.00039 -0.01334 0.00368 -0.00966 2.07290 R14 2.05597 0.00023 -0.00473 0.00160 -0.00313 2.05284 A1 2.11245 0.00009 -0.00350 -0.00098 -0.00682 2.10563 A2 2.06655 -0.00002 0.00615 0.00169 0.00900 2.07555 A3 2.10400 -0.00007 -0.00266 -0.00080 -0.00229 2.10171 A4 2.11245 0.00009 -0.00350 -0.00098 -0.00682 2.10563 A5 2.06655 -0.00002 0.00615 0.00169 0.00900 2.07555 A6 2.10400 -0.00007 -0.00266 -0.00080 -0.00229 2.10171 A7 2.12496 -0.00027 -0.00558 -0.01488 -0.02613 2.09883 A8 2.10435 -0.00002 -0.00754 0.00390 -0.00103 2.10332 A9 2.05185 0.00029 0.01171 0.01045 0.02461 2.07646 A10 1.98481 0.00010 -0.01942 -0.01502 -0.04456 1.94024 A11 1.89012 0.00003 0.00936 -0.00412 0.00731 1.89743 A12 1.91802 -0.00005 0.01762 0.00580 0.02634 1.94436 A13 1.92066 -0.00018 -0.00822 0.00008 -0.00637 1.91430 A14 1.91039 -0.00014 -0.01313 0.00514 -0.00412 1.90627 A15 1.83371 0.00027 0.01722 0.01004 0.02568 1.85939 A16 1.98481 0.00010 -0.01942 -0.01502 -0.04456 1.94024 A17 1.91039 -0.00014 -0.01313 0.00514 -0.00412 1.90627 A18 1.92066 -0.00018 -0.00822 0.00008 -0.00637 1.91430 A19 1.91802 -0.00005 0.01762 0.00580 0.02634 1.94436 A20 1.89012 0.00003 0.00936 -0.00412 0.00731 1.89743 A21 1.83371 0.00027 0.01722 0.01004 0.02568 1.85939 A22 2.12496 -0.00027 -0.00558 -0.01488 -0.02613 2.09883 A23 2.10435 -0.00002 -0.00754 0.00390 -0.00103 2.10332 A24 2.05185 0.00029 0.01171 0.01045 0.02461 2.07646 D1 0.16526 0.00009 0.02596 0.04652 0.07149 0.23675 D2 -2.99736 0.00012 0.02515 0.04176 0.06643 -2.93092 D3 -2.99736 0.00012 0.02515 0.04176 0.06643 -2.93092 D4 0.12321 0.00015 0.02433 0.03700 0.06137 0.18458 D5 0.03038 0.00000 0.01763 0.00302 0.02049 0.05086 D6 3.10184 0.00004 -0.00837 -0.00560 -0.01309 3.08874 D7 -3.08974 -0.00003 0.01836 0.00786 0.02549 -3.06425 D8 -0.01828 0.00000 -0.00765 -0.00077 -0.00809 -0.02637 D9 0.03038 0.00000 0.01763 0.00302 0.02049 0.05086 D10 3.10184 0.00004 -0.00837 -0.00560 -0.01309 3.08874 D11 -3.08974 -0.00003 0.01836 0.00786 0.02549 -3.06425 D12 -0.01828 0.00000 -0.00765 -0.00077 -0.00809 -0.02637 D13 -0.37920 -0.00024 -0.09634 -0.09107 -0.18596 -0.56516 D14 1.76158 -0.00039 -0.11316 -0.10413 -0.21786 1.54372 D15 -2.52752 -0.00009 -0.07866 -0.09142 -0.16818 -2.69570 D16 2.83050 -0.00027 -0.07048 -0.08248 -0.15194 2.67856 D17 -1.31190 -0.00041 -0.08729 -0.09554 -0.18385 -1.49574 D18 0.68218 -0.00011 -0.05280 -0.08282 -0.13416 0.54802 D19 0.52684 0.00041 0.12673 0.13120 0.25662 0.78346 D20 2.67933 0.00030 0.12579 0.13197 0.25663 2.93596 D21 -1.59707 0.00044 0.13442 0.14701 0.28160 -1.31547 D22 -1.59707 0.00044 0.13442 0.14701 0.28160 -1.31547 D23 0.55542 0.00034 0.13348 0.14778 0.28161 0.83703 D24 2.56221 0.00047 0.14212 0.16282 0.30657 2.86879 D25 2.67933 0.00030 0.12579 0.13197 0.25663 2.93596 D26 -1.45137 0.00020 0.12485 0.13274 0.25664 -1.19473 D27 0.55542 0.00034 0.13348 0.14778 0.28161 0.83703 D28 -0.37920 -0.00024 -0.09634 -0.09107 -0.18596 -0.56516 D29 2.83050 -0.00027 -0.07048 -0.08248 -0.15194 2.67856 D30 -2.52752 -0.00009 -0.07866 -0.09142 -0.16818 -2.69570 D31 0.68218 -0.00011 -0.05280 -0.08282 -0.13416 0.54802 D32 1.76158 -0.00039 -0.11316 -0.10413 -0.21786 1.54372 D33 -1.31190 -0.00041 -0.08729 -0.09554 -0.18385 -1.49574 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.405446 0.001800 NO RMS Displacement 0.123256 0.001200 NO Predicted change in Energy=-6.497277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101378 0.727108 1.248654 2 6 0 -0.101378 -0.727108 1.248654 3 6 0 -0.060771 -1.423633 0.101767 4 6 0 0.261489 -0.724823 -1.206175 5 6 0 -0.261489 0.724823 -1.206175 6 6 0 0.060771 1.423633 0.101767 7 1 0 -0.260839 -1.235707 2.196206 8 1 0 0.260839 1.235707 2.196206 9 1 0 1.349394 -0.725084 -1.346622 10 1 0 -0.162691 -1.260598 -2.059985 11 1 0 0.162691 1.260598 -2.059985 12 1 0 -1.349394 0.725084 -1.346622 13 1 0 0.162220 2.505174 0.109442 14 1 0 -0.162220 -2.505174 0.109442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468283 0.000000 3 C 2.442812 1.342440 0.000000 4 C 2.856558 2.481504 1.517531 0.000000 5 C 2.481504 2.856558 2.523264 1.541096 0.000000 6 C 1.342440 2.442812 2.849859 2.523264 1.517531 7 H 2.209457 1.087178 2.112349 3.479946 3.926815 8 H 1.087178 2.209457 3.400323 3.926815 3.479946 9 H 3.225192 2.973248 2.138777 1.096934 2.171843 10 H 3.868824 3.351934 2.170285 1.093606 2.163480 11 H 3.351934 3.868824 3.453723 2.163480 1.093606 12 H 2.973248 3.225192 2.894023 2.171843 1.096934 13 H 2.112587 3.437286 3.935137 3.489066 2.253892 14 H 3.437286 2.112587 1.086316 2.253892 3.489066 6 7 8 9 10 6 C 0.000000 7 H 3.400323 0.000000 8 H 2.112349 2.525873 0.000000 9 H 2.894023 3.924948 4.193005 0.000000 10 H 3.453723 4.257395 4.952381 1.755581 0.000000 11 H 2.170285 4.952381 4.257395 2.420761 2.542106 12 H 2.138777 4.193005 3.924948 3.063731 2.420761 13 H 1.086316 4.304387 2.444556 3.736854 4.358098 14 H 3.935137 2.444556 4.304387 2.752057 2.501076 11 12 13 14 11 H 0.000000 12 H 1.755581 0.000000 13 H 2.501076 2.752057 0.000000 14 H 4.358098 3.736854 5.020841 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 0.726455 -0.105956 1.259358 2 6 0 -0.726455 0.105956 1.259358 3 6 0 -1.423222 0.069735 0.112471 4 6 0 -0.726455 -0.256919 -1.195471 5 6 0 0.726455 0.256919 -1.195471 6 6 0 1.423222 -0.069735 0.112471 7 1 0 -1.234040 0.268616 2.206910 8 1 0 1.234040 -0.268616 2.206910 9 1 0 -0.733568 -1.344801 -1.335918 10 1 0 -1.259548 0.170627 -2.049281 11 1 0 1.259548 -0.170627 -2.049281 12 1 0 0.733568 1.344801 -1.335918 13 1 0 2.504102 -0.177994 0.120146 14 1 0 -2.504102 0.177994 0.120146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0629241 5.0335047 2.6816716 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 218.6346599078 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= 1.04D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999024 0.000000 0.000000 0.044169 Ang= 5.06 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418665171 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 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 -0.000154970 -0.001427417 0.000395114 2 6 0.000154970 0.001427417 0.000395114 3 6 0.003319736 0.000331176 -0.003057985 4 6 -0.007534440 0.001097027 0.003875972 5 6 0.007534440 -0.001097027 0.003875972 6 6 -0.003319736 -0.000331176 -0.003057985 7 1 -0.000493495 0.000497198 0.000627369 8 1 0.000493495 -0.000497198 0.000627369 9 1 0.003628407 -0.000084162 -0.000445514 10 1 -0.000128796 -0.002200380 -0.000801351 11 1 0.000128796 0.002200380 -0.000801351 12 1 -0.003628407 0.000084162 -0.000445514 13 1 0.000681088 0.001065269 -0.000593604 14 1 -0.000681088 -0.001065269 -0.000593604 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534440 RMS 0.002364422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658492 RMS 0.001046926 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.38D-04 DEPred=-6.50D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 9.7850D-01 3.1118D+00 Trust test= 8.28D-01 RLast= 1.04D+00 DXMaxT set to 9.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.01474 0.01641 0.01780 0.02084 Eigenvalues --- 0.02134 0.02405 0.04065 0.04488 0.05688 Eigenvalues --- 0.06239 0.09275 0.09293 0.10493 0.11955 Eigenvalues --- 0.15908 0.15913 0.15997 0.16129 0.20346 Eigenvalues --- 0.21338 0.22001 0.29844 0.30957 0.31218 Eigenvalues --- 0.31313 0.32157 0.32741 0.33603 0.33651 Eigenvalues --- 0.33710 0.33822 0.37638 0.44309 0.53558 Eigenvalues --- 0.57760 RFO step: Lambda=-1.79640123D-04 EMin= 2.10291237D-03 Quartic linear search produced a step of -0.25862. Iteration 1 RMS(Cart)= 0.02214574 RMS(Int)= 0.00056527 Iteration 2 RMS(Cart)= 0.00033621 RMS(Int)= 0.00049191 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00049191 ClnCor: largest displacement from symmetrization is 7.16D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77465 -0.00071 -0.00012 -0.00183 -0.00238 2.77227 R2 2.53684 0.00154 -0.00057 0.00146 0.00065 2.53749 R3 2.05447 0.00039 0.00007 0.00055 0.00062 2.05509 R4 2.53684 0.00154 -0.00057 0.00146 0.00065 2.53749 R5 2.05447 0.00039 0.00007 0.00055 0.00062 2.05509 R6 2.86772 -0.00293 -0.00311 -0.00254 -0.00546 2.86226 R7 2.05284 0.00112 0.00081 0.00112 0.00193 2.05477 R8 2.91225 -0.00006 0.00394 -0.00285 0.00156 2.91381 R9 2.07290 0.00366 0.00250 0.00503 0.00752 2.08043 R10 2.06662 0.00175 0.00153 0.00229 0.00382 2.07044 R11 2.86772 -0.00293 -0.00311 -0.00254 -0.00546 2.86226 R12 2.06662 0.00175 0.00153 0.00229 0.00382 2.07044 R13 2.07290 0.00366 0.00250 0.00503 0.00752 2.08043 R14 2.05284 0.00112 0.00081 0.00112 0.00193 2.05477 A1 2.10563 0.00010 0.00176 -0.00018 0.00208 2.10771 A2 2.07555 -0.00077 -0.00233 -0.00204 -0.00463 2.07092 A3 2.10171 0.00068 0.00059 0.00234 0.00267 2.10438 A4 2.10563 0.00010 0.00176 -0.00018 0.00208 2.10771 A5 2.07555 -0.00077 -0.00233 -0.00204 -0.00463 2.07092 A6 2.10171 0.00068 0.00059 0.00234 0.00267 2.10438 A7 2.09883 -0.00068 0.00676 -0.00258 0.00523 2.10406 A8 2.10332 0.00088 0.00027 0.00214 0.00180 2.10512 A9 2.07646 -0.00015 -0.00637 0.00182 -0.00513 2.07133 A10 1.94024 0.00097 0.01153 -0.00049 0.01306 1.95330 A11 1.89743 -0.00045 -0.00189 -0.00330 -0.00558 1.89185 A12 1.94436 -0.00107 -0.00681 0.00126 -0.00621 1.93815 A13 1.91430 -0.00059 0.00165 -0.00615 -0.00479 1.90950 A14 1.90627 0.00117 0.00107 0.00780 0.00805 1.91432 A15 1.85939 -0.00010 -0.00664 0.00068 -0.00564 1.85374 A16 1.94024 0.00097 0.01153 -0.00049 0.01306 1.95330 A17 1.90627 0.00117 0.00107 0.00780 0.00805 1.91432 A18 1.91430 -0.00059 0.00165 -0.00615 -0.00479 1.90950 A19 1.94436 -0.00107 -0.00681 0.00126 -0.00621 1.93815 A20 1.89743 -0.00045 -0.00189 -0.00330 -0.00558 1.89185 A21 1.85939 -0.00010 -0.00664 0.00068 -0.00564 1.85374 A22 2.09883 -0.00068 0.00676 -0.00258 0.00523 2.10406 A23 2.10332 0.00088 0.00027 0.00214 0.00180 2.10512 A24 2.07646 -0.00015 -0.00637 0.00182 -0.00513 2.07133 D1 0.23675 -0.00007 -0.01849 0.01032 -0.00795 0.22880 D2 -2.93092 0.00014 -0.01718 0.01559 -0.00149 -2.93242 D3 -2.93092 0.00014 -0.01718 0.01559 -0.00149 -2.93242 D4 0.18458 0.00035 -0.01587 0.02086 0.00496 0.18955 D5 0.05086 -0.00028 -0.00530 -0.00551 -0.01079 0.04007 D6 3.08874 0.00028 0.00339 0.01012 0.01335 3.10210 D7 -3.06425 -0.00047 -0.00659 -0.01079 -0.01727 -3.08152 D8 -0.02637 0.00009 0.00209 0.00484 0.00688 -0.01949 D9 0.05086 -0.00028 -0.00530 -0.00551 -0.01079 0.04007 D10 3.08874 0.00028 0.00339 0.01012 0.01335 3.10210 D11 -3.06425 -0.00047 -0.00659 -0.01079 -0.01727 -3.08152 D12 -0.02637 0.00009 0.00209 0.00484 0.00688 -0.01949 D13 -0.56516 0.00098 0.04809 -0.00344 0.04434 -0.52082 D14 1.54372 0.00057 0.05634 -0.01354 0.04287 1.58660 D15 -2.69570 -0.00046 0.04349 -0.01399 0.02910 -2.66660 D16 2.67856 0.00037 0.03930 -0.01886 0.02026 2.69882 D17 -1.49574 -0.00005 0.04755 -0.02895 0.01879 -1.47695 D18 0.54802 -0.00107 0.03470 -0.02941 0.00502 0.55304 D19 0.78346 -0.00045 -0.06637 0.00887 -0.05738 0.72608 D20 2.93596 -0.00034 -0.06637 0.01554 -0.05064 2.88531 D21 -1.31547 -0.00013 -0.07283 0.01734 -0.05558 -1.37105 D22 -1.31547 -0.00013 -0.07283 0.01734 -0.05558 -1.37105 D23 0.83703 -0.00002 -0.07283 0.02402 -0.04885 0.78818 D24 2.86879 0.00019 -0.07929 0.02582 -0.05378 2.81501 D25 2.93596 -0.00034 -0.06637 0.01554 -0.05064 2.88531 D26 -1.19473 -0.00023 -0.06637 0.02222 -0.04391 -1.23864 D27 0.83703 -0.00002 -0.07283 0.02402 -0.04885 0.78818 D28 -0.56516 0.00098 0.04809 -0.00344 0.04434 -0.52082 D29 2.67856 0.00037 0.03930 -0.01886 0.02026 2.69882 D30 -2.69570 -0.00046 0.04349 -0.01399 0.02910 -2.66660 D31 0.54802 -0.00107 0.03470 -0.02941 0.00502 0.55304 D32 1.54372 0.00057 0.05634 -0.01354 0.04287 1.58660 D33 -1.49574 -0.00005 0.04755 -0.02895 0.01879 -1.47695 Item Value Threshold Converged? Maximum Force 0.003658 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.074158 0.001800 NO RMS Displacement 0.022096 0.001200 NO Predicted change in Energy=-2.314863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090462 0.727911 1.252527 2 6 0 -0.090462 -0.727911 1.252527 3 6 0 -0.044458 -1.425733 0.106230 4 6 0 0.247063 -0.730302 -1.207364 5 6 0 -0.247063 0.730302 -1.207364 6 6 0 0.044458 1.425733 0.106230 7 1 0 -0.244395 -1.234289 2.202558 8 1 0 0.244395 1.234289 2.202558 9 1 0 1.334808 -0.748480 -1.376167 10 1 0 -0.201934 -1.271763 -2.047378 11 1 0 0.201934 1.271763 -2.047378 12 1 0 -1.334808 0.748480 -1.376167 13 1 0 0.142329 2.508634 0.112880 14 1 0 -0.142329 -2.508634 0.112880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467022 0.000000 3 C 2.443437 1.342784 0.000000 4 C 2.863909 2.482940 1.514640 0.000000 5 C 2.482940 2.863909 2.532797 1.541922 0.000000 6 C 1.342784 2.443437 2.852851 2.532797 1.514640 7 H 2.205656 1.087507 2.114525 3.481824 3.935377 8 H 1.087507 2.205656 3.399080 3.935377 3.481824 9 H 3.261620 2.990293 2.135075 1.100916 2.172005 10 H 3.869569 3.346278 2.164840 1.095628 2.171618 11 H 3.346278 3.869569 3.460523 2.171618 1.095628 12 H 2.990293 3.261620 2.930820 2.172005 1.100916 13 H 2.114820 3.439217 3.938804 3.499246 2.248807 14 H 3.439217 2.114820 1.087336 2.248807 3.499246 6 7 8 9 10 6 C 0.000000 7 H 3.399080 0.000000 8 H 2.114525 2.516505 0.000000 9 H 2.930820 3.941721 4.234105 0.000000 10 H 3.460523 4.250313 4.953934 1.756680 0.000000 11 H 2.164840 4.953934 4.250313 2.411496 2.575390 12 H 2.135075 4.234105 3.941721 3.060677 2.411496 13 H 1.087336 4.304159 2.449720 3.774661 4.367680 14 H 3.938804 2.449720 4.304159 2.738126 2.490003 11 12 13 14 11 H 0.000000 12 H 1.756680 0.000000 13 H 2.490003 2.738126 0.000000 14 H 4.367680 3.774661 5.025337 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 0.728534 -0.085304 1.261607 2 6 0 -0.728534 0.085304 1.261607 3 6 0 -1.426012 0.034358 0.115309 4 6 0 -0.728534 -0.252229 -1.198284 5 6 0 0.728534 0.252229 -1.198284 6 6 0 1.426012 -0.034358 0.115309 7 1 0 -1.235989 0.235647 2.211637 8 1 0 1.235989 -0.235647 2.211637 9 1 0 -0.739007 -1.340076 -1.367087 10 1 0 -1.273161 0.192921 -2.038298 11 1 0 1.273161 -0.192921 -2.038298 12 1 0 0.739007 1.340076 -1.367087 13 1 0 2.509580 -0.124556 0.121959 14 1 0 -2.509580 0.124556 0.121959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542751 5.0298626 2.6679923 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 218.4580224424 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008269 Ang= -0.95 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -233.418896505 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000178075 -0.000283035 0.000053993 2 6 -0.000178075 0.000283035 0.000053993 3 6 0.000671774 0.000247829 -0.001480886 4 6 -0.001883228 0.000997861 0.001983766 5 6 0.001883228 -0.000997861 0.001983766 6 6 -0.000671774 -0.000247829 -0.001480886 7 1 -0.000107879 0.000140031 0.000248370 8 1 0.000107879 -0.000140031 0.000248370 9 1 0.001456824 -0.000374088 -0.000359430 10 1 0.000090707 -0.000652580 -0.000144144 11 1 -0.000090707 0.000652580 -0.000144144 12 1 -0.001456824 0.000374088 -0.000359430 13 1 0.000187198 0.000408104 -0.000301670 14 1 -0.000187198 -0.000408104 -0.000301670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983766 RMS 0.000831806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504398 RMS 0.000420135 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 Update second derivatives using D2CorX and points 4 5 DE= -2.31D-04 DEPred=-2.31D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.6456D+00 5.8144D-01 Trust test= 9.99D-01 RLast= 1.94D-01 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01468 0.01522 0.01775 0.02087 Eigenvalues --- 0.02137 0.02407 0.03986 0.04507 0.05658 Eigenvalues --- 0.06278 0.09406 0.09412 0.10241 0.12073 Eigenvalues --- 0.15807 0.15947 0.15969 0.15998 0.20553 Eigenvalues --- 0.21261 0.22000 0.29284 0.30957 0.31188 Eigenvalues --- 0.31218 0.31908 0.32757 0.33558 0.33651 Eigenvalues --- 0.33710 0.33823 0.36154 0.37738 0.53610 Eigenvalues --- 0.56111 RFO step: Lambda=-3.74879278D-05 EMin= 2.87797127D-03 Quartic linear search produced a step of 0.22747. Iteration 1 RMS(Cart)= 0.00267139 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002876 ClnCor: largest displacement from symmetrization is 2.99D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77227 -0.00002 -0.00054 0.00030 -0.00022 2.77205 R2 2.53749 0.00047 0.00015 0.00050 0.00066 2.53816 R3 2.05509 0.00017 0.00014 0.00032 0.00046 2.05555 R4 2.53749 0.00047 0.00015 0.00050 0.00066 2.53816 R5 2.05509 0.00017 0.00014 0.00032 0.00046 2.05555 R6 2.86226 -0.00145 -0.00124 -0.00283 -0.00408 2.85818 R7 2.05477 0.00042 0.00044 0.00053 0.00097 2.05573 R8 2.91381 -0.00022 0.00035 -0.00229 -0.00196 2.91185 R9 2.08043 0.00150 0.00171 0.00300 0.00471 2.08514 R10 2.07044 0.00039 0.00087 0.00012 0.00099 2.07143 R11 2.86226 -0.00145 -0.00124 -0.00283 -0.00408 2.85818 R12 2.07044 0.00039 0.00087 0.00012 0.00099 2.07143 R13 2.08043 0.00150 0.00171 0.00300 0.00471 2.08514 R14 2.05477 0.00042 0.00044 0.00053 0.00097 2.05573 A1 2.10771 -0.00006 0.00047 -0.00077 -0.00032 2.10739 A2 2.07092 -0.00021 -0.00105 -0.00061 -0.00165 2.06927 A3 2.10438 0.00027 0.00061 0.00134 0.00196 2.10634 A4 2.10771 -0.00006 0.00047 -0.00077 -0.00032 2.10739 A5 2.07092 -0.00021 -0.00105 -0.00061 -0.00165 2.06927 A6 2.10438 0.00027 0.00061 0.00134 0.00196 2.10634 A7 2.10406 -0.00027 0.00119 -0.00198 -0.00088 2.10318 A8 2.10512 0.00043 0.00041 0.00210 0.00251 2.10763 A9 2.07133 -0.00015 -0.00117 0.00004 -0.00113 2.07020 A10 1.95330 0.00032 0.00297 -0.00146 0.00140 1.95470 A11 1.89185 -0.00010 -0.00127 0.00160 0.00036 1.89220 A12 1.93815 -0.00050 -0.00141 -0.00217 -0.00357 1.93458 A13 1.90950 0.00011 -0.00109 0.00311 0.00205 1.91155 A14 1.91432 0.00030 0.00183 0.00101 0.00288 1.91721 A15 1.85374 -0.00016 -0.00128 -0.00202 -0.00333 1.85042 A16 1.95330 0.00032 0.00297 -0.00146 0.00140 1.95470 A17 1.91432 0.00030 0.00183 0.00101 0.00288 1.91721 A18 1.90950 0.00011 -0.00109 0.00311 0.00205 1.91155 A19 1.93815 -0.00050 -0.00141 -0.00217 -0.00357 1.93458 A20 1.89185 -0.00010 -0.00127 0.00160 0.00036 1.89220 A21 1.85374 -0.00016 -0.00128 -0.00202 -0.00333 1.85042 A22 2.10406 -0.00027 0.00119 -0.00198 -0.00088 2.10318 A23 2.10512 0.00043 0.00041 0.00210 0.00251 2.10763 A24 2.07133 -0.00015 -0.00117 0.00004 -0.00113 2.07020 D1 0.22880 0.00011 -0.00181 0.00854 0.00672 0.23553 D2 -2.93242 0.00009 -0.00034 0.00602 0.00568 -2.92674 D3 -2.93242 0.00009 -0.00034 0.00602 0.00568 -2.92674 D4 0.18955 0.00007 0.00113 0.00349 0.00463 0.19417 D5 0.04007 -0.00008 -0.00246 -0.00298 -0.00544 0.03463 D6 3.10210 0.00003 0.00304 -0.00073 0.00234 3.10444 D7 -3.08152 -0.00006 -0.00393 -0.00038 -0.00432 -3.08584 D8 -0.01949 0.00005 0.00157 0.00187 0.00345 -0.01604 D9 0.04007 -0.00008 -0.00246 -0.00298 -0.00544 0.03463 D10 3.10210 0.00003 0.00304 -0.00073 0.00234 3.10444 D11 -3.08152 -0.00006 -0.00393 -0.00038 -0.00432 -3.08584 D12 -0.01949 0.00005 0.00157 0.00187 0.00345 -0.01604 D13 -0.52082 0.00006 0.01009 -0.00709 0.00301 -0.51780 D14 1.58660 0.00033 0.00975 -0.00306 0.00668 1.59328 D15 -2.66660 -0.00021 0.00662 -0.00577 0.00088 -2.66572 D16 2.69882 -0.00008 0.00461 -0.00939 -0.00476 2.69406 D17 -1.47695 0.00019 0.00427 -0.00536 -0.00109 -1.47804 D18 0.55304 -0.00034 0.00114 -0.00807 -0.00690 0.54614 D19 0.72608 0.00028 -0.01305 0.01248 -0.00059 0.72549 D20 2.88531 0.00009 -0.01152 0.00941 -0.00211 2.88320 D21 -1.37105 0.00013 -0.01264 0.00933 -0.00331 -1.37436 D22 -1.37105 0.00013 -0.01264 0.00933 -0.00331 -1.37436 D23 0.78818 -0.00006 -0.01111 0.00626 -0.00484 0.78335 D24 2.81501 -0.00003 -0.01223 0.00618 -0.00603 2.80898 D25 2.88531 0.00009 -0.01152 0.00941 -0.00211 2.88320 D26 -1.23864 -0.00010 -0.00999 0.00634 -0.00364 -1.24229 D27 0.78818 -0.00006 -0.01111 0.00626 -0.00484 0.78335 D28 -0.52082 0.00006 0.01009 -0.00709 0.00301 -0.51780 D29 2.69882 -0.00008 0.00461 -0.00939 -0.00476 2.69406 D30 -2.66660 -0.00021 0.00662 -0.00577 0.00088 -2.66572 D31 0.55304 -0.00034 0.00114 -0.00807 -0.00690 0.54614 D32 1.58660 0.00033 0.00975 -0.00306 0.00668 1.59328 D33 -1.47695 0.00019 0.00427 -0.00536 -0.00109 -1.47804 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.006895 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-2.659771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091147 0.727767 1.252106 2 6 0 -0.091147 -0.727767 1.252106 3 6 0 -0.041898 -1.425927 0.105737 4 6 0 0.247434 -0.729627 -1.205390 5 6 0 -0.247434 0.729627 -1.205390 6 6 0 0.041898 1.425927 0.105737 7 1 0 -0.247664 -1.232261 2.202994 8 1 0 0.247664 1.232261 2.202994 9 1 0 1.337150 -0.749462 -1.377549 10 1 0 -0.201282 -1.274786 -2.043844 11 1 0 0.201282 1.274786 -2.043844 12 1 0 -1.337150 0.749462 -1.377549 13 1 0 0.142728 2.509085 0.109231 14 1 0 -0.142728 -2.509085 0.109231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466905 0.000000 3 C 2.443411 1.343136 0.000000 4 C 2.861417 2.480710 1.512481 0.000000 5 C 2.480710 2.861417 2.531346 1.540883 0.000000 6 C 1.343136 2.443411 2.853084 2.531346 1.512481 7 H 2.204697 1.087751 2.116207 3.480639 3.932695 8 H 1.087751 2.204697 3.398278 3.932695 3.480639 9 H 3.263405 2.992588 2.135302 1.103410 2.174454 10 H 3.867688 3.342849 2.160774 1.096152 2.173202 11 H 3.342849 3.867688 3.460301 2.173202 1.096152 12 H 2.992588 3.263405 2.934303 2.174454 1.103410 13 H 2.117054 3.440649 3.939341 3.496920 2.246535 14 H 3.440649 2.117054 1.087846 2.246535 3.496920 6 7 8 9 10 6 C 0.000000 7 H 3.398278 0.000000 8 H 2.116207 2.513805 0.000000 9 H 2.934303 3.945252 4.234914 0.000000 10 H 3.460301 4.247304 4.952016 1.756897 0.000000 11 H 2.160774 4.952016 4.247304 2.414897 2.581157 12 H 2.135302 4.234914 3.945252 3.065722 2.414897 13 H 1.087846 4.305103 2.454615 3.775617 4.367121 14 H 3.939341 2.454615 4.305103 2.738032 2.482469 11 12 13 14 11 H 0.000000 12 H 1.756897 0.000000 13 H 2.482469 2.738032 0.000000 14 H 4.367121 3.775617 5.026281 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 0.728257 -0.087146 1.260944 2 6 0 -0.728257 0.087146 1.260944 3 6 0 -1.426135 0.034061 0.114576 4 6 0 -0.728257 -0.251440 -1.196551 5 6 0 0.728257 0.251440 -1.196551 6 6 0 1.426135 -0.034061 0.114576 7 1 0 -1.233603 0.240889 2.211833 8 1 0 1.233603 -0.240889 2.211833 9 1 0 -0.742103 -1.341248 -1.368710 10 1 0 -1.275873 0.194273 -2.035005 11 1 0 1.275873 -0.194273 -2.035005 12 1 0 0.742103 1.341248 -1.368710 13 1 0 2.509831 -0.128937 0.118069 14 1 0 -2.509831 0.128937 0.118069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0535082 5.0372326 2.6702789 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 218.5070523699 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= 9.95D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000504 Ang= 0.06 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) = -233.418927714 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000000217 0.000126663 0.000051407 2 6 0.000000217 -0.000126663 0.000051407 3 6 0.000016879 -0.000006024 -0.000282910 4 6 -0.000196005 0.000330512 0.000415203 5 6 0.000196005 -0.000330512 0.000415203 6 6 -0.000016879 0.000006024 -0.000282910 7 1 -0.000044404 0.000039763 0.000018428 8 1 0.000044404 -0.000039763 0.000018428 9 1 0.000074875 -0.000076960 -0.000042279 10 1 0.000085207 -0.000143559 -0.000116488 11 1 -0.000085207 0.000143559 -0.000116488 12 1 -0.000074875 0.000076960 -0.000042279 13 1 0.000034179 0.000050725 -0.000043361 14 1 -0.000034179 -0.000050725 -0.000043361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415203 RMS 0.000151715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222427 RMS 0.000068101 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 4 5 6 DE= -3.12D-05 DEPred=-2.66D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.6456D+00 8.6712D-02 Trust test= 1.17D+00 RLast= 2.89D-02 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.01467 0.01495 0.01775 0.02089 Eigenvalues --- 0.02135 0.02408 0.03973 0.04491 0.05640 Eigenvalues --- 0.06057 0.09339 0.09440 0.09881 0.12090 Eigenvalues --- 0.15645 0.15957 0.15975 0.15998 0.20556 Eigenvalues --- 0.21106 0.21999 0.28485 0.30957 0.31218 Eigenvalues --- 0.31559 0.32049 0.32755 0.33425 0.33651 Eigenvalues --- 0.33710 0.33814 0.35268 0.37755 0.53607 Eigenvalues --- 0.55871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.57105435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15535 -0.15535 Iteration 1 RMS(Cart)= 0.00442174 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77205 0.00015 -0.00003 0.00040 0.00037 2.77242 R2 2.53816 0.00009 0.00010 0.00025 0.00036 2.53852 R3 2.05555 0.00000 0.00007 -0.00004 0.00004 2.05559 R4 2.53816 0.00009 0.00010 0.00025 0.00036 2.53852 R5 2.05555 0.00000 0.00007 -0.00004 0.00004 2.05559 R6 2.85818 -0.00022 -0.00063 -0.00006 -0.00069 2.85748 R7 2.05573 0.00005 0.00015 -0.00001 0.00014 2.05587 R8 2.91185 -0.00012 -0.00031 -0.00104 -0.00135 2.91050 R9 2.08514 0.00009 0.00073 -0.00024 0.00049 2.08563 R10 2.07143 0.00012 0.00015 0.00030 0.00045 2.07188 R11 2.85818 -0.00022 -0.00063 -0.00006 -0.00069 2.85748 R12 2.07143 0.00012 0.00015 0.00030 0.00045 2.07188 R13 2.08514 0.00009 0.00073 -0.00024 0.00049 2.08563 R14 2.05573 0.00005 0.00015 -0.00001 0.00014 2.05587 A1 2.10739 -0.00003 -0.00005 -0.00028 -0.00034 2.10705 A2 2.06927 -0.00003 -0.00026 0.00000 -0.00026 2.06901 A3 2.10634 0.00006 0.00030 0.00030 0.00060 2.10694 A4 2.10739 -0.00003 -0.00005 -0.00028 -0.00034 2.10705 A5 2.06927 -0.00003 -0.00026 0.00000 -0.00026 2.06901 A6 2.10634 0.00006 0.00030 0.00030 0.00060 2.10694 A7 2.10318 -0.00005 -0.00014 -0.00111 -0.00125 2.10193 A8 2.10763 0.00007 0.00039 0.00029 0.00068 2.10832 A9 2.07020 -0.00001 -0.00018 0.00081 0.00063 2.07083 A10 1.95470 0.00007 0.00022 -0.00122 -0.00101 1.95369 A11 1.89220 -0.00001 0.00006 0.00004 0.00010 1.89230 A12 1.93458 -0.00009 -0.00056 0.00093 0.00038 1.93495 A13 1.91155 0.00002 0.00032 -0.00053 -0.00022 1.91133 A14 1.91721 0.00006 0.00045 0.00101 0.00146 1.91867 A15 1.85042 -0.00006 -0.00052 -0.00020 -0.00071 1.84970 A16 1.95470 0.00007 0.00022 -0.00122 -0.00101 1.95369 A17 1.91721 0.00006 0.00045 0.00101 0.00146 1.91867 A18 1.91155 0.00002 0.00032 -0.00053 -0.00022 1.91133 A19 1.93458 -0.00009 -0.00056 0.00093 0.00038 1.93495 A20 1.89220 -0.00001 0.00006 0.00004 0.00010 1.89230 A21 1.85042 -0.00006 -0.00052 -0.00020 -0.00071 1.84970 A22 2.10318 -0.00005 -0.00014 -0.00111 -0.00125 2.10193 A23 2.10763 0.00007 0.00039 0.00029 0.00068 2.10832 A24 2.07020 -0.00001 -0.00018 0.00081 0.00063 2.07083 D1 0.23553 0.00002 0.00104 0.00271 0.00376 0.23928 D2 -2.92674 0.00002 0.00088 0.00340 0.00428 -2.92246 D3 -2.92674 0.00002 0.00088 0.00340 0.00428 -2.92246 D4 0.19417 0.00003 0.00072 0.00409 0.00481 0.19898 D5 0.03463 -0.00001 -0.00084 0.00013 -0.00071 0.03392 D6 3.10444 -0.00001 0.00036 0.00008 0.00045 3.10488 D7 -3.08584 -0.00002 -0.00067 -0.00057 -0.00124 -3.08708 D8 -0.01604 -0.00001 0.00054 -0.00062 -0.00008 -0.01612 D9 0.03463 -0.00001 -0.00084 0.00013 -0.00071 0.03392 D10 3.10444 -0.00001 0.00036 0.00008 0.00045 3.10488 D11 -3.08584 -0.00002 -0.00067 -0.00057 -0.00124 -3.08708 D12 -0.01604 -0.00001 0.00054 -0.00062 -0.00008 -0.01612 D13 -0.51780 -0.00001 0.00047 -0.00535 -0.00488 -0.52268 D14 1.59328 0.00005 0.00104 -0.00676 -0.00572 1.58755 D15 -2.66572 -0.00007 0.00014 -0.00646 -0.00632 -2.67204 D16 2.69406 -0.00002 -0.00074 -0.00528 -0.00602 2.68804 D17 -1.47804 0.00005 -0.00017 -0.00669 -0.00686 -1.48491 D18 0.54614 -0.00008 -0.00107 -0.00639 -0.00746 0.53869 D19 0.72549 0.00009 -0.00009 0.00784 0.00775 0.73325 D20 2.88320 0.00007 -0.00033 0.00891 0.00858 2.89178 D21 -1.37436 0.00004 -0.00051 0.00895 0.00843 -1.36593 D22 -1.37436 0.00004 -0.00051 0.00895 0.00843 -1.36593 D23 0.78335 0.00001 -0.00075 0.01001 0.00926 0.79261 D24 2.80898 -0.00002 -0.00094 0.01005 0.00911 2.81809 D25 2.88320 0.00007 -0.00033 0.00891 0.00858 2.89178 D26 -1.24229 0.00005 -0.00057 0.00998 0.00941 -1.23287 D27 0.78335 0.00001 -0.00075 0.01001 0.00926 0.79261 D28 -0.51780 -0.00001 0.00047 -0.00535 -0.00488 -0.52268 D29 2.69406 -0.00002 -0.00074 -0.00528 -0.00602 2.68804 D30 -2.66572 -0.00007 0.00014 -0.00646 -0.00632 -2.67204 D31 0.54614 -0.00008 -0.00107 -0.00639 -0.00746 0.53869 D32 1.59328 0.00005 0.00104 -0.00676 -0.00572 1.58755 D33 -1.47804 0.00005 -0.00017 -0.00669 -0.00686 -1.48491 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.015242 0.001800 NO RMS Displacement 0.004424 0.001200 NO Predicted change in Energy=-2.904232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092953 0.727636 1.251334 2 6 0 -0.092953 -0.727636 1.251334 3 6 0 -0.043207 -1.425904 0.104832 4 6 0 0.249464 -0.728559 -1.204575 5 6 0 -0.249464 0.728559 -1.204575 6 6 0 0.043207 1.425904 0.104832 7 1 0 -0.252966 -1.231217 2.202146 8 1 0 0.252966 1.231217 2.202146 9 1 0 1.340224 -0.744703 -1.372112 10 1 0 -0.193216 -1.275197 -2.045583 11 1 0 0.193216 1.275197 -2.045583 12 1 0 -1.340224 0.744703 -1.372112 13 1 0 0.147016 2.508856 0.107243 14 1 0 -0.147016 -2.508856 0.107243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467099 0.000000 3 C 2.443510 1.343324 0.000000 4 C 2.859456 2.479665 1.512115 0.000000 5 C 2.479665 2.859456 2.529584 1.540169 0.000000 6 C 1.343324 2.443510 2.853117 2.529584 1.512115 7 H 2.204725 1.087769 2.116750 3.480065 3.930202 8 H 1.087769 2.204725 3.398049 3.930202 3.480065 9 H 3.256675 2.989441 2.135247 1.103670 2.173862 10 H 3.868190 3.343581 2.160902 1.096391 2.173820 11 H 3.343581 3.868190 3.460653 2.173820 1.096391 12 H 2.989441 3.256675 2.928335 2.173862 1.103670 13 H 2.117690 3.441135 3.939356 3.494599 2.246669 14 H 3.441135 2.117690 1.087919 2.246669 3.494599 6 7 8 9 10 6 C 0.000000 7 H 3.398049 0.000000 8 H 2.116750 2.513871 0.000000 9 H 2.928335 3.943383 4.226312 0.000000 10 H 3.460653 4.248377 4.952211 1.756823 0.000000 11 H 2.160902 4.952211 4.248377 2.418509 2.579503 12 H 2.135247 4.226312 3.943383 3.066453 2.418509 13 H 1.087919 4.305433 2.456055 3.768008 4.366861 14 H 3.939356 2.456055 4.305433 2.740914 2.481675 11 12 13 14 11 H 0.000000 12 H 1.756823 0.000000 13 H 2.481675 2.740914 0.000000 14 H 4.366861 3.768008 5.026320 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 0.727884 -0.090992 1.260369 2 6 0 -0.727884 0.090992 1.260369 3 6 0 -1.426015 0.039365 0.113866 4 6 0 -0.727884 -0.251426 -1.195540 5 6 0 0.727884 0.251426 -1.195540 6 6 0 1.426015 -0.039365 0.113866 7 1 0 -1.231894 0.249648 2.211181 8 1 0 1.231894 -0.249648 2.211181 9 1 0 -0.741089 -1.342226 -1.363077 10 1 0 -1.275713 0.189780 -2.036548 11 1 0 1.275713 -0.189780 -2.036548 12 1 0 0.741089 1.342226 -1.363077 13 1 0 2.509243 -0.140255 0.116278 14 1 0 -2.509243 0.140255 0.116278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540304 5.0405728 2.6729200 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 218.5457230555 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001518 Ang= 0.17 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) = -233.418931837 A.U. after 8 cycles NFock= 8 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 0.000018475 0.000105718 -0.000016792 2 6 -0.000018475 -0.000105718 -0.000016792 3 6 -0.000064337 0.000013284 0.000011952 4 6 0.000077625 0.000084270 0.000016505 5 6 -0.000077625 -0.000084270 0.000016505 6 6 0.000064337 -0.000013284 0.000011952 7 1 -0.000001097 0.000006520 -0.000005937 8 1 0.000001097 -0.000006520 -0.000005937 9 1 -0.000023650 -0.000048069 -0.000017292 10 1 0.000029075 0.000013065 0.000012330 11 1 -0.000029075 -0.000013065 0.000012330 12 1 0.000023650 0.000048069 -0.000017292 13 1 0.000001805 -0.000014258 -0.000000766 14 1 -0.000001805 0.000014258 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105718 RMS 0.000040403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069301 RMS 0.000018005 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 4 5 6 7 DE= -4.12D-06 DEPred=-2.90D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.6456D+00 1.0649D-01 Trust test= 1.42D+00 RLast= 3.55D-02 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.01468 0.01530 0.01776 0.02085 Eigenvalues --- 0.02135 0.02408 0.03976 0.04564 0.05640 Eigenvalues --- 0.05684 0.09434 0.09456 0.09600 0.12084 Eigenvalues --- 0.15660 0.15958 0.15978 0.15998 0.20529 Eigenvalues --- 0.21328 0.21999 0.28484 0.30957 0.31218 Eigenvalues --- 0.31754 0.32021 0.32752 0.33406 0.33651 Eigenvalues --- 0.33710 0.33809 0.35887 0.37769 0.53600 Eigenvalues --- 0.56409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.90399434D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19307 -0.21668 0.02362 Iteration 1 RMS(Cart)= 0.00098750 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 1.29D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77242 0.00007 0.00008 0.00015 0.00023 2.77264 R2 2.53852 -0.00004 0.00005 -0.00007 -0.00002 2.53850 R3 2.05559 -0.00001 0.00000 -0.00001 -0.00002 2.05557 R4 2.53852 -0.00004 0.00005 -0.00007 -0.00002 2.53850 R5 2.05559 -0.00001 0.00000 -0.00001 -0.00002 2.05557 R6 2.85748 0.00000 -0.00004 0.00001 -0.00003 2.85745 R7 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05583 R8 2.91050 -0.00003 -0.00021 -0.00008 -0.00030 2.91020 R9 2.08563 -0.00002 -0.00002 0.00001 -0.00001 2.08563 R10 2.07188 -0.00003 0.00006 -0.00013 -0.00007 2.07181 R11 2.85748 0.00000 -0.00004 0.00001 -0.00003 2.85745 R12 2.07188 -0.00003 0.00006 -0.00013 -0.00007 2.07181 R13 2.08563 -0.00002 -0.00002 0.00001 -0.00001 2.08563 R14 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05583 A1 2.10705 -0.00001 -0.00006 -0.00008 -0.00013 2.10692 A2 2.06901 0.00001 -0.00001 0.00003 0.00002 2.06903 A3 2.10694 0.00001 0.00007 0.00004 0.00011 2.10706 A4 2.10705 -0.00001 -0.00006 -0.00008 -0.00013 2.10692 A5 2.06901 0.00001 -0.00001 0.00003 0.00002 2.06903 A6 2.10694 0.00001 0.00007 0.00004 0.00011 2.10706 A7 2.10193 0.00001 -0.00022 -0.00002 -0.00024 2.10169 A8 2.10832 0.00000 0.00007 0.00000 0.00007 2.10839 A9 2.07083 -0.00001 0.00015 -0.00001 0.00014 2.07097 A10 1.95369 -0.00001 -0.00023 -0.00018 -0.00041 1.95327 A11 1.89230 0.00000 0.00001 0.00015 0.00016 1.89246 A12 1.93495 0.00000 0.00016 -0.00012 0.00004 1.93499 A13 1.91133 0.00004 -0.00009 0.00048 0.00039 1.91173 A14 1.91867 0.00000 0.00021 -0.00013 0.00008 1.91875 A15 1.84970 -0.00002 -0.00006 -0.00018 -0.00024 1.84946 A16 1.95369 -0.00001 -0.00023 -0.00018 -0.00041 1.95327 A17 1.91867 0.00000 0.00021 -0.00013 0.00008 1.91875 A18 1.91133 0.00004 -0.00009 0.00048 0.00039 1.91173 A19 1.93495 0.00000 0.00016 -0.00012 0.00004 1.93499 A20 1.89230 0.00000 0.00001 0.00015 0.00016 1.89246 A21 1.84970 -0.00002 -0.00006 -0.00018 -0.00024 1.84946 A22 2.10193 0.00001 -0.00022 -0.00002 -0.00024 2.10169 A23 2.10832 0.00000 0.00007 0.00000 0.00007 2.10839 A24 2.07083 -0.00001 0.00015 -0.00001 0.00014 2.07097 D1 0.23928 0.00001 0.00057 0.00014 0.00071 0.23999 D2 -2.92246 0.00000 0.00069 -0.00010 0.00060 -2.92186 D3 -2.92246 0.00000 0.00069 -0.00010 0.00060 -2.92186 D4 0.19898 0.00000 0.00082 -0.00033 0.00049 0.19947 D5 0.03392 0.00000 -0.00001 0.00013 0.00013 0.03405 D6 3.10488 -0.00001 0.00003 -0.00033 -0.00029 3.10459 D7 -3.08708 0.00001 -0.00014 0.00038 0.00024 -3.08684 D8 -0.01612 0.00000 -0.00010 -0.00008 -0.00018 -0.01630 D9 0.03392 0.00000 -0.00001 0.00013 0.00013 0.03405 D10 3.10488 -0.00001 0.00003 -0.00033 -0.00029 3.10459 D11 -3.08708 0.00001 -0.00014 0.00038 0.00024 -3.08684 D12 -0.01612 0.00000 -0.00010 -0.00008 -0.00018 -0.01630 D13 -0.52268 -0.00003 -0.00101 -0.00063 -0.00164 -0.52433 D14 1.58755 0.00002 -0.00126 -0.00004 -0.00130 1.58625 D15 -2.67204 -0.00001 -0.00124 -0.00024 -0.00148 -2.67352 D16 2.68804 -0.00002 -0.00105 -0.00018 -0.00123 2.68681 D17 -1.48491 0.00003 -0.00130 0.00041 -0.00089 -1.48580 D18 0.53869 0.00000 -0.00128 0.00021 -0.00107 0.53762 D19 0.73325 0.00003 0.00151 0.00082 0.00233 0.73557 D20 2.89178 0.00002 0.00171 0.00044 0.00215 2.89393 D21 -1.36593 0.00001 0.00171 0.00042 0.00213 -1.36380 D22 -1.36593 0.00001 0.00171 0.00042 0.00213 -1.36380 D23 0.79261 0.00000 0.00190 0.00005 0.00195 0.79456 D24 2.81809 -0.00001 0.00190 0.00003 0.00193 2.82002 D25 2.89178 0.00002 0.00171 0.00044 0.00215 2.89393 D26 -1.23287 0.00001 0.00190 0.00007 0.00197 -1.23090 D27 0.79261 0.00000 0.00190 0.00005 0.00195 0.79456 D28 -0.52268 -0.00003 -0.00101 -0.00063 -0.00164 -0.52433 D29 2.68804 -0.00002 -0.00105 -0.00018 -0.00123 2.68681 D30 -2.67204 -0.00001 -0.00124 -0.00024 -0.00148 -2.67352 D31 0.53869 0.00000 -0.00128 0.00021 -0.00107 0.53762 D32 1.58755 0.00002 -0.00126 -0.00004 -0.00130 1.58625 D33 -1.48491 0.00003 -0.00130 0.00041 -0.00089 -1.48580 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003627 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-1.789440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093432 0.727636 1.251159 2 6 0 -0.093432 -0.727636 1.251159 3 6 0 -0.043706 -1.425831 0.104622 4 6 0 0.250068 -0.728268 -1.204405 5 6 0 -0.250068 0.728268 -1.204405 6 6 0 0.043706 1.425831 0.104622 7 1 0 -0.254001 -1.231096 2.201930 8 1 0 0.254001 1.231096 2.201930 9 1 0 1.340987 -0.743850 -1.370925 10 1 0 -0.191297 -1.275076 -2.045945 11 1 0 0.191297 1.275076 -2.045945 12 1 0 -1.340987 0.743850 -1.370925 13 1 0 0.147916 2.508724 0.106849 14 1 0 -0.147916 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467220 0.000000 3 C 2.443517 1.343316 0.000000 4 C 2.859019 2.479473 1.512100 0.000000 5 C 2.479473 2.859019 2.529086 1.540011 0.000000 6 C 1.343316 2.443517 2.853001 2.529086 1.512100 7 H 2.204837 1.087759 2.116801 3.479948 3.929662 8 H 1.087759 2.204837 3.398028 3.929662 3.479948 9 H 3.255302 2.988837 2.135348 1.103665 2.174010 10 H 3.868180 3.343675 2.160890 1.096353 2.173714 11 H 3.343675 3.868180 3.460500 2.173714 1.096353 12 H 2.988837 3.255302 2.927062 2.174010 1.103665 13 H 2.117709 3.441180 3.939219 3.493986 2.246731 14 H 3.441180 2.117709 1.087898 2.246731 3.493986 6 7 8 9 10 6 C 0.000000 7 H 3.398028 0.000000 8 H 2.116801 2.514052 0.000000 9 H 2.927062 3.942929 4.224600 0.000000 10 H 3.460500 4.248565 4.952134 1.756630 0.000000 11 H 2.160890 4.952134 4.248565 2.419401 2.578692 12 H 2.135348 4.224600 3.942929 3.066960 2.419401 13 H 1.087898 4.305480 2.456207 3.766494 4.366546 14 H 3.939219 2.456207 4.305480 2.741428 2.481590 11 12 13 14 11 H 0.000000 12 H 1.756630 0.000000 13 H 2.481590 2.741428 0.000000 14 H 4.366546 3.766494 5.026162 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 0.727807 -0.092092 1.260243 2 6 0 -0.727807 0.092092 1.260243 3 6 0 -1.425909 0.041082 0.113705 4 6 0 -0.727807 -0.251408 -1.195321 5 6 0 0.727807 0.251408 -1.195321 6 6 0 1.425909 -0.041082 0.113705 7 1 0 -1.231562 0.251734 2.211014 8 1 0 1.231562 -0.251734 2.211014 9 1 0 -0.741381 -1.342354 -1.361842 10 1 0 -1.275426 0.188950 -2.036861 11 1 0 1.275426 -0.188950 -2.036861 12 1 0 0.741381 1.342354 -1.361842 13 1 0 2.508992 -0.143299 0.115932 14 1 0 -2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411582 2.6735959 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 218.5556274312 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000472 Ang= 0.05 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) = -233.418932262 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 0.000004027 0.000021325 -0.000001329 2 6 -0.000004027 -0.000021325 -0.000001329 3 6 -0.000009772 -0.000000383 0.000015773 4 6 -0.000001333 0.000013585 -0.000013936 5 6 0.000001333 -0.000013585 -0.000013936 6 6 0.000009772 0.000000383 0.000015773 7 1 -0.000006163 0.000003430 -0.000001685 8 1 0.000006163 -0.000003430 -0.000001685 9 1 -0.000017811 -0.000004057 0.000002294 10 1 -0.000004560 0.000000039 -0.000002547 11 1 0.000004560 -0.000000039 -0.000002547 12 1 0.000017811 0.000004057 0.000002294 13 1 0.000011548 -0.000001993 0.000001430 14 1 -0.000011548 0.000001993 0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021325 RMS 0.000009144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014640 RMS 0.000004470 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -4.25D-07 DEPred=-1.79D-07 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.88D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.01468 0.01503 0.01776 0.02084 Eigenvalues --- 0.02137 0.02408 0.03977 0.04672 0.05640 Eigenvalues --- 0.05721 0.09418 0.09432 0.09729 0.12081 Eigenvalues --- 0.15632 0.15958 0.15990 0.15998 0.20520 Eigenvalues --- 0.21224 0.21999 0.28337 0.30957 0.31218 Eigenvalues --- 0.31773 0.32040 0.32751 0.33602 0.33651 Eigenvalues --- 0.33710 0.33827 0.35470 0.37244 0.53598 Eigenvalues --- 0.55976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96988 0.04518 -0.02353 0.00847 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.94D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 0.00001 0.00000 0.00004 0.00004 2.77268 R2 2.53850 -0.00001 0.00000 -0.00001 -0.00001 2.53849 R3 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05556 R4 2.53850 -0.00001 0.00000 -0.00001 -0.00001 2.53849 R5 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05556 R6 2.85745 0.00001 0.00002 0.00002 0.00004 2.85750 R7 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 R8 2.91020 -0.00001 0.00001 -0.00005 -0.00004 2.91016 R9 2.08563 -0.00001 -0.00003 -0.00001 -0.00004 2.08558 R10 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R11 2.85745 0.00001 0.00002 0.00002 0.00004 2.85750 R12 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R13 2.08563 -0.00001 -0.00003 -0.00001 -0.00004 2.08558 R14 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A1 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10692 A2 2.06903 0.00000 0.00001 -0.00001 0.00000 2.06903 A3 2.10706 0.00000 -0.00001 0.00002 0.00001 2.10706 A4 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10692 A5 2.06903 0.00000 0.00001 -0.00001 0.00000 2.06903 A6 2.10706 0.00000 -0.00001 0.00002 0.00001 2.10706 A7 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A8 2.10839 0.00000 -0.00001 0.00000 -0.00001 2.10838 A9 2.07097 0.00000 0.00001 -0.00001 0.00000 2.07098 A10 1.95327 0.00000 -0.00001 0.00002 0.00000 1.95327 A11 1.89246 0.00000 -0.00001 -0.00001 -0.00001 1.89244 A12 1.93499 0.00000 0.00003 -0.00001 0.00002 1.93502 A13 1.91173 0.00000 -0.00003 0.00000 -0.00003 1.91170 A14 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A15 1.84946 0.00000 0.00002 -0.00003 0.00000 1.84946 A16 1.95327 0.00000 -0.00001 0.00002 0.00000 1.95327 A17 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A18 1.91173 0.00000 -0.00003 0.00000 -0.00003 1.91170 A19 1.93499 0.00000 0.00003 -0.00001 0.00002 1.93502 A20 1.89246 0.00000 -0.00001 -0.00001 -0.00001 1.89244 A21 1.84946 0.00000 0.00002 -0.00003 0.00000 1.84946 A22 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A23 2.10839 0.00000 -0.00001 0.00000 -0.00001 2.10838 A24 2.07097 0.00000 0.00001 -0.00001 0.00000 2.07098 D1 0.23999 0.00000 -0.00002 -0.00001 -0.00003 0.23996 D2 -2.92186 0.00000 0.00000 -0.00001 -0.00002 -2.92188 D3 -2.92186 0.00000 0.00000 -0.00001 -0.00002 -2.92188 D4 0.19947 0.00000 0.00002 -0.00002 0.00000 0.19947 D5 0.03405 0.00000 0.00003 -0.00001 0.00002 0.03407 D6 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10457 D7 -3.08684 0.00000 0.00001 -0.00001 0.00000 -3.08684 D8 -0.01630 0.00000 -0.00002 -0.00001 -0.00003 -0.01633 D9 0.03405 0.00000 0.00003 -0.00001 0.00002 0.03407 D10 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10457 D11 -3.08684 0.00000 0.00001 -0.00001 0.00000 -3.08684 D12 -0.01630 0.00000 -0.00002 -0.00001 -0.00003 -0.01633 D13 -0.52433 0.00000 -0.00005 0.00004 -0.00001 -0.52433 D14 1.58625 0.00000 -0.00010 0.00005 -0.00005 1.58619 D15 -2.67352 0.00000 -0.00006 0.00001 -0.00005 -2.67357 D16 2.68681 0.00000 -0.00001 0.00004 0.00003 2.68684 D17 -1.48580 0.00000 -0.00007 0.00005 -0.00002 -1.48582 D18 0.53762 0.00000 -0.00002 0.00000 -0.00002 0.53760 D19 0.73557 0.00000 0.00005 -0.00006 -0.00001 0.73557 D20 2.89393 0.00000 0.00008 -0.00004 0.00004 2.89397 D21 -1.36380 0.00000 0.00009 -0.00006 0.00003 -1.36376 D22 -1.36380 0.00000 0.00009 -0.00006 0.00003 -1.36376 D23 0.79456 0.00000 0.00012 -0.00005 0.00008 0.79464 D24 2.82002 0.00000 0.00013 -0.00006 0.00007 2.82009 D25 2.89393 0.00000 0.00008 -0.00004 0.00004 2.89397 D26 -1.23090 0.00000 0.00011 -0.00003 0.00008 -1.23082 D27 0.79456 0.00000 0.00012 -0.00005 0.00008 0.79464 D28 -0.52433 0.00000 -0.00005 0.00004 -0.00001 -0.52433 D29 2.68681 0.00000 -0.00001 0.00004 0.00003 2.68684 D30 -2.67352 0.00000 -0.00006 0.00001 -0.00005 -2.67357 D31 0.53762 0.00000 -0.00002 0.00000 -0.00002 0.53760 D32 1.58625 0.00000 -0.00010 0.00005 -0.00005 1.58619 D33 -1.48580 0.00000 -0.00007 0.00005 -0.00002 -1.48582 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.416587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5121 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.54 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5121 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7176 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5465 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.7255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7176 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5465 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4181 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.8018 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.658 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9143 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.4298 -DE/DX = 0.0 ! ! A12 A(3,4,10) 110.8669 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.5338 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.9363 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.9663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9143 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9363 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.5338 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8669 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4298 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.9663 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4181 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8018 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7503 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -167.4104 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -167.4104 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 11.4288 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9507 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.8797 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -176.8632 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.9342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9507 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.8797 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -176.8632 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.9342 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0416 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 90.8853 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -153.1814 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 153.9432 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -85.1299 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 30.8034 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1452 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8098 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -78.1398 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -78.1398 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 45.5249 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 161.5753 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 165.8098 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -70.5255 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 45.5249 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0416 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 153.9432 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.1814 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 30.8034 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 90.8853 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -85.1299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093432 0.727636 1.251159 2 6 0 -0.093432 -0.727636 1.251159 3 6 0 -0.043706 -1.425831 0.104622 4 6 0 0.250068 -0.728268 -1.204405 5 6 0 -0.250068 0.728268 -1.204405 6 6 0 0.043706 1.425831 0.104622 7 1 0 -0.254001 -1.231096 2.201930 8 1 0 0.254001 1.231096 2.201930 9 1 0 1.340987 -0.743850 -1.370925 10 1 0 -0.191297 -1.275076 -2.045945 11 1 0 0.191297 1.275076 -2.045945 12 1 0 -1.340987 0.743850 -1.370925 13 1 0 0.147916 2.508724 0.106849 14 1 0 -0.147916 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467220 0.000000 3 C 2.443517 1.343316 0.000000 4 C 2.859019 2.479473 1.512100 0.000000 5 C 2.479473 2.859019 2.529086 1.540011 0.000000 6 C 1.343316 2.443517 2.853001 2.529086 1.512100 7 H 2.204837 1.087759 2.116801 3.479948 3.929662 8 H 1.087759 2.204837 3.398028 3.929662 3.479948 9 H 3.255302 2.988837 2.135348 1.103665 2.174010 10 H 3.868180 3.343675 2.160890 1.096353 2.173714 11 H 3.343675 3.868180 3.460500 2.173714 1.096353 12 H 2.988837 3.255302 2.927062 2.174010 1.103665 13 H 2.117709 3.441180 3.939219 3.493986 2.246731 14 H 3.441180 2.117709 1.087898 2.246731 3.493986 6 7 8 9 10 6 C 0.000000 7 H 3.398028 0.000000 8 H 2.116801 2.514052 0.000000 9 H 2.927062 3.942929 4.224600 0.000000 10 H 3.460500 4.248565 4.952134 1.756630 0.000000 11 H 2.160890 4.952134 4.248565 2.419401 2.578692 12 H 2.135348 4.224600 3.942929 3.066960 2.419401 13 H 1.087898 4.305480 2.456207 3.766494 4.366546 14 H 3.939219 2.456207 4.305480 2.741428 2.481590 11 12 13 14 11 H 0.000000 12 H 1.756630 0.000000 13 H 2.481590 2.741428 0.000000 14 H 4.366546 3.766494 5.026162 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 0.727807 -0.092092 1.260243 2 6 0 -0.727807 0.092092 1.260243 3 6 0 -1.425909 0.041082 0.113705 4 6 0 -0.727807 -0.251408 -1.195321 5 6 0 0.727807 0.251408 -1.195321 6 6 0 1.425909 -0.041082 0.113705 7 1 0 -1.231562 0.251734 2.211014 8 1 0 1.231562 -0.251734 2.211014 9 1 0 -0.741381 -1.342354 -1.361842 10 1 0 -1.275426 0.188950 -2.036861 11 1 0 1.275426 -0.188950 -2.036861 12 1 0 0.741381 1.342354 -1.361842 13 1 0 2.508992 -0.143299 0.115932 14 1 0 -2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411582 2.6735959 ********************************************************************** 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 -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73479 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43745 -0.41430 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36473 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13980 0.14119 Alpha virt. eigenvalues -- 0.15341 0.16861 0.17385 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23450 0.25640 0.26988 0.34213 0.40898 Alpha virt. eigenvalues -- 0.48248 0.48784 0.53089 0.55207 0.58242 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60875 0.63738 0.64303 Alpha virt. eigenvalues -- 0.64844 0.66194 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83401 0.85029 0.85171 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94331 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06362 1.06653 1.08601 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41079 1.50869 1.51734 Alpha virt. eigenvalues -- 1.57946 1.59801 1.70387 1.72748 1.85274 Alpha virt. eigenvalues -- 1.86116 1.90182 1.93385 1.94347 2.00717 Alpha virt. eigenvalues -- 2.03638 2.05507 2.18130 2.18773 2.22660 Alpha virt. eigenvalues -- 2.23832 2.32795 2.38317 2.38949 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56007 2.60920 2.67920 2.69186 Alpha virt. eigenvalues -- 2.74442 2.94605 3.17509 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37319 4.38667 4.60250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435997 -0.032209 -0.027379 -0.035409 0.665114 2 C 0.435997 4.826546 0.665114 -0.035409 -0.027379 -0.032209 3 C -0.032209 0.665114 4.934060 0.371981 -0.028012 -0.039836 4 C -0.027379 -0.035409 0.371981 5.031140 0.372861 -0.028012 5 C -0.035409 -0.027379 -0.028012 0.372861 5.031140 0.371981 6 C 0.665114 -0.032209 -0.039836 -0.028012 0.371981 4.934060 7 H -0.047878 0.361584 -0.050020 0.006482 -0.000093 0.005829 8 H 0.361584 -0.047878 0.005829 -0.000093 0.006482 -0.050020 9 H 0.003800 -0.007363 -0.041275 0.359899 -0.036860 0.001467 10 H 0.000777 0.003137 -0.029607 0.364906 -0.032888 0.003793 11 H 0.003137 0.000777 0.003793 -0.032888 0.364906 -0.029607 12 H -0.007363 0.003800 0.001467 -0.036860 0.359899 -0.041275 13 H -0.035833 0.005069 0.000277 0.003779 -0.051557 0.361431 14 H 0.005069 -0.035833 0.361431 -0.051557 0.003779 0.000277 7 8 9 10 11 12 1 C -0.047878 0.361584 0.003800 0.000777 0.003137 -0.007363 2 C 0.361584 -0.047878 -0.007363 0.003137 0.000777 0.003800 3 C -0.050020 0.005829 -0.041275 -0.029607 0.003793 0.001467 4 C 0.006482 -0.000093 0.359899 0.364906 -0.032888 -0.036860 5 C -0.000093 0.006482 -0.036860 -0.032888 0.364906 0.359899 6 C 0.005829 -0.050020 0.001467 0.003793 -0.029607 -0.041275 7 H 0.614988 -0.005108 -0.000178 -0.000148 0.000009 0.000007 8 H -0.005108 0.614988 0.000007 0.000009 -0.000148 -0.000178 9 H -0.000178 0.000007 0.606462 -0.037759 -0.006989 0.006691 10 H -0.000148 0.000009 -0.037759 0.599577 -0.000072 -0.006989 11 H 0.000009 -0.000148 -0.006989 -0.000072 0.599577 -0.037759 12 H 0.000007 -0.000178 0.006691 -0.006989 -0.037759 0.606462 13 H -0.000167 -0.008028 0.000034 -0.000140 -0.004156 0.002536 14 H -0.008028 -0.000167 0.002536 -0.004156 -0.000140 0.000034 13 14 1 C -0.035833 0.005069 2 C 0.005069 -0.035833 3 C 0.000277 0.361431 4 C 0.003779 -0.051557 5 C -0.051557 0.003779 6 C 0.361431 0.000277 7 H -0.000167 -0.008028 8 H -0.008028 -0.000167 9 H 0.000034 0.002536 10 H -0.000140 -0.004156 11 H -0.004156 -0.000140 12 H 0.002536 0.000034 13 H 0.600755 0.000013 14 H 0.000013 0.600755 Mulliken charges: 1 1 C -0.115955 2 C -0.115955 3 C -0.122994 4 C -0.298851 5 C -0.298851 6 C -0.122994 7 H 0.122721 8 H 0.122721 9 H 0.149530 10 H 0.139560 11 H 0.139560 12 H 0.149530 13 H 0.125988 14 H 0.125988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006766 2 C 0.006766 3 C 0.002994 4 C -0.009760 5 C -0.009760 6 C 0.002994 Electronic spatial extent (au): = 508.2841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5567 YY= -38.5700 ZZ= -34.2379 XY= -0.3322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2315 YY= -2.7818 ZZ= 1.5503 XY= -0.3322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8059 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1937 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6843 XYZ= -0.6240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1885 YYYY= -60.7561 ZZZZ= -305.9204 XXXY= -5.6559 XXXZ= 0.0000 YYYX= -0.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2295 XXZZ= -102.0046 YYZZ= -65.3296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5965 N-N= 2.185556274312D+02 E-N=-9.769005979286D+02 KE= 2.310701997728D+02 Symmetry A KE= 1.181157930410D+02 Symmetry B KE= 1.129544067318D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|JCW311|19-Mar -2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||opt_cyclohexadie ne_AM1||0,1|C,0.0934319252,0.7276361359,1.2511593382|C,-0.0934319252,- 0.7276361359,1.2511593382|C,-0.0437063772,-1.4258307452,0.1046217382|C ,0.2500678326,-0.7282683788,-1.2044045983|C,-0.2500678326,0.7282683788 ,-1.2044045983|C,0.0437063772,1.4258307452,0.1046217382|H,-0.254000544 1,-1.2310962664,2.2019303042|H,0.2540005441,1.2310962664,2.2019303042| H,1.3409873482,-0.7438503993,-1.3709248683|H,-0.1912971498,-1.27507570 68,-2.0459446346|H,0.1912971498,1.2750757068,-2.0459446346|H,-1.340987 3482,0.7438503993,-1.3709248683|H,0.1479164105,2.5087240553,0.10684872 05|H,-0.1479164105,-2.5087240553,0.1068487205||Version=EM64W-G09RevD.0 1|State=1-A|HF=-233.4189323|RMSD=3.474e-009|RMSF=9.144e-006|Dipole=0., 0.,-0.1487231|Quadrupole=-2.067306,0.9146912,1.1526148,0.2524669,0.,0. |PG=C02 [X(C6H8)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 11:33:05 2014. 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=-5,116=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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.chk" ---------------------- opt_cyclohexadiene_AM1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0934319252,0.7276361359,1.2511593382 C,0,-0.0934319252,-0.7276361359,1.2511593382 C,0,-0.0437063772,-1.4258307452,0.1046217382 C,0,0.2500678326,-0.7282683788,-1.2044045983 C,0,-0.2500678326,0.7282683788,-1.2044045983 C,0,0.0437063772,1.4258307452,0.1046217382 H,0,-0.2540005441,-1.2310962664,2.2019303042 H,0,0.2540005441,1.2310962664,2.2019303042 H,0,1.3409873482,-0.7438503993,-1.3709248683 H,0,-0.1912971498,-1.2750757068,-2.0459446346 H,0,0.1912971498,1.2750757068,-2.0459446346 H,0,-1.3409873482,0.7438503993,-1.3709248683 H,0,0.1479164105,2.5087240553,0.1068487205 H,0,-0.1479164105,-2.5087240553,0.1068487205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5121 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1037 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5121 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7176 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5465 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.7255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7176 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.5465 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.7255 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4181 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.8018 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 118.658 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9143 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 108.4298 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 110.8669 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.5338 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 109.9363 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 105.9663 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9143 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9363 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.5338 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8669 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 108.4298 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 105.9663 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4181 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.8018 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7503 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -167.4104 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -167.4104 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 11.4288 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9507 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 177.8797 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -176.8632 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.9342 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9507 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 177.8797 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -176.8632 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) -0.9342 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0416 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 90.8853 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -153.1814 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 153.9432 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -85.1299 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) 30.8034 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.1452 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8098 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -78.1398 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -78.1398 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 45.5249 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 161.5753 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 165.8098 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -70.5255 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 45.5249 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0416 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 153.9432 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.1814 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 30.8034 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 90.8853 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -85.1299 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 0.093432 0.727636 1.251159 2 6 0 -0.093432 -0.727636 1.251159 3 6 0 -0.043706 -1.425831 0.104622 4 6 0 0.250068 -0.728268 -1.204405 5 6 0 -0.250068 0.728268 -1.204405 6 6 0 0.043706 1.425831 0.104622 7 1 0 -0.254001 -1.231096 2.201930 8 1 0 0.254001 1.231096 2.201930 9 1 0 1.340987 -0.743850 -1.370925 10 1 0 -0.191297 -1.275076 -2.045945 11 1 0 0.191297 1.275076 -2.045945 12 1 0 -1.340987 0.743850 -1.370925 13 1 0 0.147916 2.508724 0.106849 14 1 0 -0.147916 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467220 0.000000 3 C 2.443517 1.343316 0.000000 4 C 2.859019 2.479473 1.512100 0.000000 5 C 2.479473 2.859019 2.529086 1.540011 0.000000 6 C 1.343316 2.443517 2.853001 2.529086 1.512100 7 H 2.204837 1.087759 2.116801 3.479948 3.929662 8 H 1.087759 2.204837 3.398028 3.929662 3.479948 9 H 3.255302 2.988837 2.135348 1.103665 2.174010 10 H 3.868180 3.343675 2.160890 1.096353 2.173714 11 H 3.343675 3.868180 3.460500 2.173714 1.096353 12 H 2.988837 3.255302 2.927062 2.174010 1.103665 13 H 2.117709 3.441180 3.939219 3.493986 2.246731 14 H 3.441180 2.117709 1.087898 2.246731 3.493986 6 7 8 9 10 6 C 0.000000 7 H 3.398028 0.000000 8 H 2.116801 2.514052 0.000000 9 H 2.927062 3.942929 4.224600 0.000000 10 H 3.460500 4.248565 4.952134 1.756630 0.000000 11 H 2.160890 4.952134 4.248565 2.419401 2.578692 12 H 2.135348 4.224600 3.942929 3.066960 2.419401 13 H 1.087898 4.305480 2.456207 3.766494 4.366546 14 H 3.939219 2.456207 4.305480 2.741428 2.481590 11 12 13 14 11 H 0.000000 12 H 1.756630 0.000000 13 H 2.481590 2.741428 0.000000 14 H 4.366546 3.766494 5.026162 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 0.727807 -0.092092 1.260243 2 6 0 -0.727807 0.092092 1.260243 3 6 0 -1.425909 0.041082 0.113705 4 6 0 -0.727807 -0.251408 -1.195321 5 6 0 0.727807 0.251408 -1.195321 6 6 0 1.425909 -0.041082 0.113705 7 1 0 -1.231562 0.251734 2.211014 8 1 0 1.231562 -0.251734 2.211014 9 1 0 -0.741381 -1.342354 -1.361842 10 1 0 -1.275426 0.188950 -2.036861 11 1 0 1.275426 -0.188950 -2.036861 12 1 0 0.741381 1.342354 -1.361842 13 1 0 2.508992 -0.143299 0.115932 14 1 0 -2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411582 2.6735959 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 218.5556274312 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_CYCLOHEXADIENE_631g.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) = -233.418932262 A.U. after 1 cycles NFock= 1 Conv=0.18D-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=24143172. 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= 7.69D+01 6.76D+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= 1.72D+01 1.04D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 9.56D-01 1.87D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 4.74D-03 9.52D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D-05 7.12D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 2.07D-08 1.58D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 2.03D-11 6.83D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.95D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 150 with 24 vectors. Isotropic polarizability for W= 0.000000 57.72 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 -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73479 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43745 -0.41430 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36473 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13980 0.14119 Alpha virt. eigenvalues -- 0.15341 0.16861 0.17385 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23450 0.25640 0.26988 0.34213 0.40898 Alpha virt. eigenvalues -- 0.48248 0.48784 0.53089 0.55207 0.58242 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60875 0.63738 0.64303 Alpha virt. eigenvalues -- 0.64844 0.66194 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83401 0.85029 0.85171 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94331 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06362 1.06653 1.08601 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41079 1.50869 1.51734 Alpha virt. eigenvalues -- 1.57946 1.59801 1.70387 1.72748 1.85274 Alpha virt. eigenvalues -- 1.86116 1.90182 1.93385 1.94347 2.00717 Alpha virt. eigenvalues -- 2.03638 2.05507 2.18130 2.18773 2.22660 Alpha virt. eigenvalues -- 2.23832 2.32795 2.38317 2.38949 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56007 2.60920 2.67920 2.69186 Alpha virt. eigenvalues -- 2.74442 2.94605 3.17509 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37319 4.38667 4.60250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435997 -0.032209 -0.027379 -0.035409 0.665114 2 C 0.435997 4.826546 0.665114 -0.035409 -0.027379 -0.032209 3 C -0.032209 0.665114 4.934060 0.371981 -0.028012 -0.039836 4 C -0.027379 -0.035409 0.371981 5.031141 0.372861 -0.028012 5 C -0.035409 -0.027379 -0.028012 0.372861 5.031141 0.371981 6 C 0.665114 -0.032209 -0.039836 -0.028012 0.371981 4.934060 7 H -0.047878 0.361584 -0.050020 0.006482 -0.000093 0.005829 8 H 0.361584 -0.047878 0.005829 -0.000093 0.006482 -0.050020 9 H 0.003800 -0.007363 -0.041275 0.359899 -0.036860 0.001467 10 H 0.000777 0.003137 -0.029607 0.364906 -0.032888 0.003793 11 H 0.003137 0.000777 0.003793 -0.032888 0.364906 -0.029607 12 H -0.007363 0.003800 0.001467 -0.036860 0.359899 -0.041275 13 H -0.035833 0.005069 0.000277 0.003779 -0.051557 0.361431 14 H 0.005069 -0.035833 0.361431 -0.051557 0.003779 0.000277 7 8 9 10 11 12 1 C -0.047878 0.361584 0.003800 0.000777 0.003137 -0.007363 2 C 0.361584 -0.047878 -0.007363 0.003137 0.000777 0.003800 3 C -0.050020 0.005829 -0.041275 -0.029607 0.003793 0.001467 4 C 0.006482 -0.000093 0.359899 0.364906 -0.032888 -0.036860 5 C -0.000093 0.006482 -0.036860 -0.032888 0.364906 0.359899 6 C 0.005829 -0.050020 0.001467 0.003793 -0.029607 -0.041275 7 H 0.614988 -0.005108 -0.000178 -0.000148 0.000009 0.000007 8 H -0.005108 0.614988 0.000007 0.000009 -0.000148 -0.000178 9 H -0.000178 0.000007 0.606462 -0.037759 -0.006989 0.006691 10 H -0.000148 0.000009 -0.037759 0.599577 -0.000072 -0.006989 11 H 0.000009 -0.000148 -0.006989 -0.000072 0.599577 -0.037759 12 H 0.000007 -0.000178 0.006691 -0.006989 -0.037759 0.606462 13 H -0.000167 -0.008028 0.000034 -0.000140 -0.004156 0.002536 14 H -0.008028 -0.000167 0.002536 -0.004156 -0.000140 0.000034 13 14 1 C -0.035833 0.005069 2 C 0.005069 -0.035833 3 C 0.000277 0.361431 4 C 0.003779 -0.051557 5 C -0.051557 0.003779 6 C 0.361431 0.000277 7 H -0.000167 -0.008028 8 H -0.008028 -0.000167 9 H 0.000034 0.002536 10 H -0.000140 -0.004156 11 H -0.004156 -0.000140 12 H 0.002536 0.000034 13 H 0.600755 0.000013 14 H 0.000013 0.600755 Mulliken charges: 1 1 C -0.115955 2 C -0.115955 3 C -0.122994 4 C -0.298851 5 C -0.298851 6 C -0.122994 7 H 0.122721 8 H 0.122721 9 H 0.149530 10 H 0.139560 11 H 0.139560 12 H 0.149530 13 H 0.125988 14 H 0.125988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006766 2 C 0.006766 3 C 0.002994 4 C -0.009760 5 C -0.009760 6 C 0.002994 APT charges: 1 1 C 0.000980 2 C 0.000980 3 C -0.029375 4 C 0.103932 5 C 0.103932 6 C -0.029375 7 H 0.001352 8 H 0.001352 9 H -0.043344 10 H -0.031011 11 H -0.031011 12 H -0.043344 13 H -0.002533 14 H -0.002533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002332 2 C 0.002332 3 C -0.031909 4 C 0.029576 5 C 0.029576 6 C -0.031909 Electronic spatial extent (au): = 508.2842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5567 YY= -38.5700 ZZ= -34.2379 XY= -0.3322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2315 YY= -2.7818 ZZ= 1.5503 XY= -0.3322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8059 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1937 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6843 XYZ= -0.6240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1885 YYYY= -60.7561 ZZZZ= -305.9204 XXXY= -5.6559 XXXZ= 0.0000 YYYX= -0.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2295 XXZZ= -102.0046 YYZZ= -65.3296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5965 N-N= 2.185556274312D+02 E-N=-9.769005957384D+02 KE= 2.310701991440D+02 Symmetry A KE= 1.181157927035D+02 Symmetry B KE= 1.129544064405D+02 Exact polarizability: 69.254 -1.015 34.694 0.000 0.000 69.206 Approx polarizability: 105.376 -1.557 51.029 0.000 0.000 104.996 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 --- -0.0009 -0.0005 0.0003 14.3793 16.8559 19.3626 Low frequencies --- 190.6331 302.3558 481.0967 Diagonal vibrational polarizability: 1.1156255 4.0126367 0.9878414 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 -- 190.6327 302.3497 481.0960 Red. masses -- 1.7797 2.2153 2.7336 Frc consts -- 0.0381 0.1193 0.3728 IR Inten -- 0.5305 0.7699 5.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.02 0.02 0.13 0.02 -0.11 0.04 -0.11 2 6 -0.01 -0.09 0.02 0.02 0.13 -0.02 -0.11 0.04 0.11 3 6 -0.01 -0.05 0.02 0.00 -0.18 0.00 -0.04 -0.05 0.09 4 6 -0.06 0.14 -0.04 -0.01 0.04 -0.05 0.13 0.07 0.13 5 6 0.06 -0.14 -0.04 -0.01 0.04 0.05 0.13 0.07 -0.13 6 6 0.01 0.05 0.02 0.00 -0.18 0.00 -0.04 -0.05 -0.09 7 1 -0.03 -0.24 0.04 -0.01 0.13 -0.04 -0.05 -0.15 0.17 8 1 0.03 0.24 0.04 -0.01 0.13 0.04 -0.05 -0.15 -0.17 9 1 -0.29 0.18 -0.29 -0.08 0.09 -0.34 0.33 0.04 0.31 10 1 0.00 0.41 0.07 -0.01 0.29 0.07 0.00 -0.19 0.09 11 1 0.00 -0.41 0.07 -0.01 0.29 -0.07 0.00 -0.19 -0.09 12 1 0.29 -0.18 -0.29 -0.08 0.09 0.34 0.33 0.04 -0.31 13 1 0.02 0.17 0.06 -0.03 -0.45 -0.05 -0.07 -0.34 0.04 14 1 -0.02 -0.17 0.06 -0.03 -0.45 0.05 -0.07 -0.34 -0.04 4 5 6 A A B Frequencies -- 519.9123 572.6565 674.9334 Red. masses -- 2.1615 5.4030 1.2796 Frc consts -- 0.3442 1.0439 0.3434 IR Inten -- 0.2292 0.1717 51.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.00 -0.03 0.03 0.21 0.04 0.03 0.05 2 6 -0.02 -0.17 0.00 0.03 -0.03 0.21 0.04 0.03 -0.05 3 6 0.00 0.15 -0.03 0.34 0.01 0.00 0.01 0.06 -0.04 4 6 0.02 0.01 0.01 0.06 -0.03 -0.19 -0.04 0.01 -0.02 5 6 -0.02 -0.01 0.01 -0.06 0.03 -0.19 -0.04 0.01 0.02 6 6 0.00 -0.15 -0.03 -0.34 -0.01 0.00 0.01 0.06 0.04 7 1 -0.07 -0.52 0.04 -0.22 0.05 0.06 -0.06 -0.43 -0.03 8 1 0.07 0.52 0.04 0.22 -0.05 0.06 -0.06 -0.43 0.03 9 1 0.07 -0.04 0.31 0.07 -0.03 -0.18 -0.02 -0.03 0.19 10 1 0.05 -0.23 -0.13 -0.19 -0.04 -0.03 -0.01 -0.16 -0.13 11 1 -0.05 0.23 -0.13 0.19 0.04 -0.03 -0.01 -0.16 0.13 12 1 -0.07 0.04 0.31 -0.07 0.03 -0.18 -0.02 -0.03 -0.19 13 1 0.01 0.02 -0.01 -0.35 -0.20 -0.07 -0.04 -0.45 -0.10 14 1 -0.01 -0.02 -0.01 0.35 0.20 -0.07 -0.04 -0.45 0.10 7 8 9 B A A Frequencies -- 765.6296 781.6746 858.8771 Red. masses -- 1.6599 1.4979 3.3404 Frc consts -- 0.5733 0.5393 1.4518 IR Inten -- 7.9798 0.7850 0.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.09 0.04 0.13 0.01 -0.02 0.04 -0.08 2 6 0.06 -0.01 -0.09 -0.04 -0.13 0.01 0.02 -0.04 -0.08 3 6 -0.05 -0.08 -0.02 -0.05 -0.03 0.01 0.13 -0.03 -0.10 4 6 -0.04 0.09 -0.01 -0.01 -0.03 0.00 0.16 0.06 0.20 5 6 -0.04 0.09 0.01 0.01 0.03 0.00 -0.16 -0.06 0.20 6 6 -0.05 -0.08 0.02 0.05 0.03 0.01 -0.13 0.03 -0.10 7 1 0.05 0.23 -0.13 0.02 0.26 -0.02 -0.05 0.05 -0.14 8 1 0.05 0.23 0.13 -0.02 -0.26 -0.02 0.05 -0.05 -0.14 9 1 0.42 0.04 0.22 0.00 -0.01 -0.10 0.04 0.10 -0.05 10 1 -0.16 -0.32 -0.13 -0.01 0.04 0.03 0.29 0.30 0.25 11 1 -0.16 -0.32 0.13 0.01 -0.04 0.03 -0.29 -0.30 0.25 12 1 0.42 0.04 -0.22 0.00 0.01 -0.10 -0.04 -0.10 -0.05 13 1 -0.02 0.16 -0.07 -0.01 -0.62 -0.07 -0.15 -0.06 -0.31 14 1 -0.02 0.16 0.07 0.01 0.62 -0.07 0.15 0.06 -0.31 10 11 12 B A B Frequencies -- 938.8369 971.3479 972.6249 Red. masses -- 2.2657 2.7586 1.3143 Frc consts -- 1.1766 1.5335 0.7326 IR Inten -- 5.4382 0.6577 2.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 0.20 -0.06 0.12 0.01 -0.08 0.02 2 6 -0.04 -0.02 -0.05 -0.20 0.06 0.12 0.01 -0.08 -0.02 3 6 0.14 -0.03 -0.08 -0.09 0.00 -0.05 -0.03 0.07 -0.01 4 6 -0.05 0.03 0.15 0.08 0.04 -0.03 0.02 0.00 0.03 5 6 -0.05 0.03 -0.15 -0.08 -0.04 -0.03 0.02 0.00 -0.03 6 6 0.14 -0.03 0.08 0.09 0.00 -0.05 -0.03 0.07 0.01 7 1 -0.24 0.07 -0.18 -0.39 0.04 0.04 0.11 0.51 -0.07 8 1 -0.24 0.07 0.18 0.39 -0.04 0.04 0.11 0.51 0.07 9 1 -0.16 0.03 0.14 0.11 0.04 -0.05 -0.08 0.00 0.02 10 1 -0.34 0.04 0.33 0.19 0.02 -0.11 0.07 0.05 0.02 11 1 -0.34 0.04 -0.33 -0.19 -0.02 -0.11 0.07 0.05 -0.02 12 1 -0.16 0.03 -0.14 -0.11 -0.04 -0.05 -0.08 0.00 -0.02 13 1 0.15 -0.05 0.23 0.11 0.10 -0.42 -0.08 -0.43 -0.06 14 1 0.15 -0.05 -0.23 -0.11 -0.10 -0.42 -0.08 -0.43 0.06 13 14 15 A B A Frequencies -- 989.4816 1012.7702 1053.8842 Red. masses -- 1.2508 3.2581 1.9922 Frc consts -- 0.7215 1.9690 1.3037 IR Inten -- 0.0460 2.6190 1.1523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.01 0.09 0.02 0.17 -0.02 0.00 -0.01 2 6 -0.02 -0.08 0.01 0.09 0.02 -0.17 0.02 0.00 -0.01 3 6 0.01 0.05 -0.01 -0.17 -0.01 0.01 0.02 -0.10 0.01 4 6 -0.02 0.01 0.00 0.09 -0.03 0.17 0.00 0.18 -0.02 5 6 0.02 -0.01 0.00 0.09 -0.03 -0.17 0.00 -0.18 -0.02 6 6 -0.01 -0.05 -0.01 -0.17 -0.01 -0.01 -0.02 0.10 0.01 7 1 0.04 0.56 -0.07 0.04 -0.30 -0.14 0.01 0.14 -0.04 8 1 -0.04 -0.56 -0.07 0.04 -0.30 0.14 -0.01 -0.14 -0.04 9 1 -0.04 0.00 0.06 -0.21 0.02 -0.09 0.12 0.09 0.48 10 1 -0.03 -0.02 -0.01 0.18 0.26 0.26 0.02 -0.29 -0.27 11 1 0.03 0.02 -0.01 0.18 0.26 -0.26 -0.02 0.29 -0.27 12 1 0.04 0.00 0.06 -0.21 0.02 0.09 -0.12 -0.09 0.48 13 1 0.03 0.39 0.04 -0.15 0.21 0.01 -0.04 -0.14 0.02 14 1 -0.03 -0.39 0.04 -0.15 0.21 -0.01 0.04 0.14 0.02 16 17 18 A A B Frequencies -- 1078.3216 1182.5998 1201.1187 Red. masses -- 1.7052 1.0321 1.1378 Frc consts -- 1.1682 0.8505 0.9672 IR Inten -- 1.9858 0.0076 4.0229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 2 6 0.06 -0.02 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.05 0.03 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 4 6 0.13 0.02 -0.06 0.02 0.02 -0.01 -0.01 -0.05 0.01 5 6 -0.13 -0.02 -0.06 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 6 6 0.05 -0.03 0.05 0.01 0.00 0.00 0.00 0.06 0.00 7 1 0.34 0.05 0.16 0.39 -0.02 0.22 -0.07 -0.05 -0.04 8 1 -0.34 -0.05 0.16 -0.39 0.02 0.22 -0.07 -0.05 0.04 9 1 0.26 0.04 -0.20 -0.01 0.01 0.05 0.47 0.01 -0.37 10 1 0.38 0.09 -0.18 -0.30 -0.04 0.16 -0.23 0.05 0.20 11 1 -0.38 -0.09 -0.18 0.30 0.04 0.16 -0.23 0.05 -0.20 12 1 -0.26 -0.04 -0.20 0.01 -0.01 0.05 0.47 0.01 0.37 13 1 0.05 0.04 0.16 0.02 0.04 -0.42 -0.01 -0.07 -0.14 14 1 -0.05 -0.04 0.16 -0.02 -0.04 -0.42 -0.01 -0.07 0.14 19 20 21 B A B Frequencies -- 1213.5095 1281.0670 1369.7931 Red. masses -- 1.1001 1.2138 1.2871 Frc consts -- 0.9545 1.1736 1.4229 IR Inten -- 0.9597 5.0170 0.5100 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.01 0.00 -0.04 -0.04 0.01 0.02 2 6 0.03 0.01 0.02 -0.01 0.00 -0.04 -0.04 0.01 -0.02 3 6 -0.03 0.01 -0.04 -0.02 0.02 0.03 -0.01 -0.01 -0.05 4 6 -0.02 0.00 0.00 0.06 0.05 -0.01 0.07 0.00 -0.05 5 6 -0.02 0.00 0.00 -0.06 -0.05 -0.01 0.07 0.00 0.05 6 6 -0.03 0.01 0.04 0.02 -0.02 0.03 -0.01 -0.01 0.05 7 1 0.37 -0.05 0.21 -0.18 0.00 -0.13 0.30 -0.03 0.16 8 1 0.37 -0.05 -0.21 0.18 0.00 -0.13 0.30 -0.03 -0.16 9 1 0.07 0.00 -0.06 0.37 0.06 -0.10 -0.19 -0.02 0.12 10 1 -0.13 -0.02 0.05 -0.42 -0.01 0.27 -0.39 -0.04 0.23 11 1 -0.13 -0.02 -0.05 0.42 0.01 0.27 -0.39 -0.04 -0.23 12 1 0.07 0.00 0.06 -0.37 -0.06 -0.10 -0.19 -0.02 -0.12 13 1 -0.04 -0.08 0.53 0.02 0.00 0.20 0.00 0.04 -0.33 14 1 -0.04 -0.08 -0.53 -0.02 0.00 0.20 0.00 0.04 0.33 22 23 24 A B A Frequencies -- 1379.1396 1418.8696 1456.0893 Red. masses -- 1.5670 1.5873 1.6799 Frc consts -- 1.7560 1.8828 2.0985 IR Inten -- 2.7507 1.4591 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.06 -0.01 -0.01 -0.14 0.02 -0.01 2 6 0.01 0.00 0.02 0.06 -0.01 0.01 0.14 -0.02 -0.01 3 6 0.03 0.01 -0.03 -0.04 0.02 0.09 -0.04 0.02 0.10 4 6 -0.14 0.02 0.05 0.06 0.00 -0.10 0.00 0.00 -0.01 5 6 0.14 -0.02 0.05 0.06 0.00 0.10 0.00 0.00 -0.01 6 6 -0.03 -0.01 -0.03 -0.04 0.02 -0.09 0.04 -0.02 0.10 7 1 0.08 -0.02 0.06 -0.38 0.03 -0.22 -0.35 0.02 -0.28 8 1 -0.08 0.02 0.06 -0.38 0.03 0.22 0.35 -0.02 -0.28 9 1 0.59 0.06 -0.26 -0.13 -0.03 0.12 -0.01 0.00 -0.10 10 1 0.10 0.00 -0.12 -0.36 -0.04 0.16 0.04 -0.06 -0.08 11 1 -0.10 0.00 -0.12 -0.36 -0.04 -0.16 -0.04 0.06 -0.08 12 1 -0.59 -0.06 -0.26 -0.13 -0.03 -0.12 0.01 0.00 -0.10 13 1 -0.02 0.02 -0.13 -0.06 -0.03 0.30 0.05 0.07 -0.48 14 1 0.02 -0.02 -0.13 -0.06 -0.03 -0.30 -0.05 -0.07 -0.48 25 26 27 B A A Frequencies -- 1499.7536 1511.1671 1659.8303 Red. masses -- 1.0805 1.1069 7.0672 Frc consts -- 1.4319 1.4893 11.4716 IR Inten -- 1.7310 2.1544 1.6217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.28 0.00 0.25 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.28 0.00 0.25 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.16 -0.03 -0.33 4 6 -0.03 -0.03 -0.04 0.02 0.03 0.05 0.03 0.02 0.03 5 6 -0.03 -0.03 0.04 -0.02 -0.03 0.05 -0.03 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 0.03 -0.33 7 1 0.03 0.00 0.01 0.02 -0.01 0.02 -0.17 0.04 0.04 8 1 0.03 0.00 -0.01 -0.02 0.01 0.02 0.17 -0.04 0.04 9 1 0.24 -0.08 0.42 -0.21 0.09 -0.43 -0.02 -0.01 0.10 10 1 0.10 0.47 0.16 -0.09 -0.47 -0.15 -0.19 0.08 0.21 11 1 0.10 0.47 -0.16 0.09 0.47 -0.15 0.19 -0.08 0.21 12 1 0.24 -0.08 -0.42 0.21 -0.09 -0.43 0.02 0.01 0.10 13 1 0.00 0.00 0.01 -0.01 -0.01 0.06 0.19 -0.07 0.24 14 1 0.00 0.00 -0.01 0.01 0.01 0.06 -0.19 0.07 0.24 28 29 30 B A B Frequencies -- 1724.8061 2980.4379 2991.6280 Red. masses -- 5.3674 1.0749 1.0700 Frc consts -- 9.4079 5.6256 5.6420 IR Inten -- 0.5269 14.8959 63.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.12 0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.04 0.00 -0.05 -0.01 -0.01 -0.05 -0.02 5 6 -0.01 0.00 0.04 0.00 0.05 -0.01 -0.01 -0.05 0.02 6 6 0.12 0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 -0.07 0.00 0.69 0.10 0.00 0.68 0.09 10 1 0.03 -0.11 -0.12 0.03 -0.04 0.04 0.08 -0.08 0.13 11 1 0.03 -0.11 0.12 -0.03 0.04 0.04 0.08 -0.08 -0.13 12 1 -0.01 0.01 0.07 0.00 -0.69 0.10 0.00 0.68 -0.09 13 1 0.15 -0.07 0.25 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.15 -0.07 -0.25 -0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 B A B Frequencies -- 3076.4280 3076.6928 3166.9232 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0904 6.0567 6.4036 IR Inten -- 25.3439 41.9688 0.2140 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 -0.02 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 4 6 -0.03 0.04 -0.04 -0.03 0.03 -0.04 0.00 0.00 0.00 5 6 -0.03 0.04 0.04 0.03 -0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 -0.49 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 0.49 9 1 -0.01 -0.16 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 10 1 0.34 -0.28 0.52 0.35 -0.29 0.54 -0.01 0.01 -0.02 11 1 0.34 -0.28 -0.52 -0.35 0.29 0.54 -0.01 0.01 0.02 12 1 -0.01 -0.16 0.03 0.01 0.04 -0.02 0.00 0.00 0.00 13 1 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.04 0.00 14 1 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.04 0.00 34 35 36 A B A Frequencies -- 3173.9694 3188.5036 3197.8581 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4452 6.5677 6.6194 IR Inten -- 7.3436 58.3251 23.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.01 -0.01 0.04 -0.02 0.01 -0.05 2 6 -0.02 0.00 0.03 0.01 -0.01 -0.04 0.02 -0.01 -0.05 3 6 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 7 1 0.19 -0.06 -0.35 -0.20 0.06 0.38 -0.27 0.08 0.50 8 1 -0.19 0.06 -0.35 -0.20 0.06 -0.38 0.27 -0.08 0.50 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 11 1 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.57 -0.06 0.00 -0.56 0.05 0.00 0.40 -0.04 0.00 14 1 -0.57 0.06 0.00 -0.56 0.05 0.00 -0.40 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.06942 358.00131 675.02394 X 0.00000 0.99985 -0.01743 Y 0.00000 0.01743 0.99985 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24257 0.24194 0.12831 Rotational constants (GHZ): 5.05431 5.04116 2.67360 Zero-point vibrational energy 322484.6 (Joules/Mol) 77.07567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.28 435.01 692.19 748.04 823.92 (Kelvin) 971.08 1101.57 1124.65 1235.73 1350.78 1397.55 1399.39 1423.64 1457.15 1516.30 1551.46 1701.50 1728.14 1745.97 1843.17 1970.82 1984.27 2041.43 2094.99 2157.81 2174.23 2388.12 2481.61 4288.18 4304.28 4426.29 4426.67 4556.49 4566.63 4587.54 4601.00 Zero-point correction= 0.122828 (Hartree/Particle) Thermal correction to Energy= 0.128001 Thermal correction to Enthalpy= 0.128945 Thermal correction to Gibbs Free Energy= 0.095231 Sum of electronic and zero-point Energies= -233.296104 Sum of electronic and thermal Energies= -233.290931 Sum of electronic and thermal Enthalpies= -233.289987 Sum of electronic and thermal Free Energies= -233.323701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.322 19.955 70.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.545 13.993 7.321 Vibration 1 0.634 1.853 2.222 Vibration 2 0.694 1.669 1.404 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.157348D-43 -43.803139 -100.860454 Total V=0 0.493913D+13 12.693650 29.228210 Vib (Bot) 0.106284D-55 -55.973533 -128.883823 Vib (Bot) 1 0.104963D+01 0.021037 0.048440 Vib (Bot) 2 0.628162D+00 -0.201928 -0.464958 Vib (Bot) 3 0.347310D+00 -0.459283 -1.057538 Vib (Bot) 4 0.310489D+00 -0.507954 -1.169608 Vib (Bot) 5 0.268051D+00 -0.571782 -1.316577 Vib (V=0) 0.333623D+01 0.523256 1.204842 Vib (V=0) 1 0.166264D+01 0.220798 0.508406 Vib (V=0) 2 0.130286D+01 0.114898 0.264563 Vib (V=0) 3 0.110879D+01 0.044849 0.103268 Vib (V=0) 4 0.108856D+01 0.036852 0.084856 Vib (V=0) 5 0.106732D+01 0.028294 0.065150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525769D+05 4.720795 10.870031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004018 0.000021315 -0.000001378 2 6 -0.000004018 -0.000021315 -0.000001378 3 6 -0.000009774 -0.000000356 0.000015817 4 6 -0.000001332 0.000013567 -0.000013915 5 6 0.000001332 -0.000013567 -0.000013915 6 6 0.000009774 0.000000356 0.000015817 7 1 -0.000006165 0.000003429 -0.000001683 8 1 0.000006165 -0.000003429 -0.000001683 9 1 -0.000017809 -0.000004054 0.000002288 10 1 -0.000004563 0.000000038 -0.000002555 11 1 0.000004563 -0.000000038 -0.000002555 12 1 0.000017809 0.000004054 0.000002288 13 1 0.000011549 -0.000001993 0.000001425 14 1 -0.000011549 0.000001993 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021315 RMS 0.000009144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014630 RMS 0.000004469 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 --- 0.00261 0.00709 0.01190 0.01706 0.01807 Eigenvalues --- 0.02552 0.02636 0.03807 0.04125 0.04529 Eigenvalues --- 0.05234 0.07530 0.08053 0.09384 0.10160 Eigenvalues --- 0.11042 0.11487 0.12464 0.12503 0.18116 Eigenvalues --- 0.18337 0.20191 0.25955 0.27317 0.28458 Eigenvalues --- 0.31792 0.31927 0.32941 0.33659 0.33937 Eigenvalues --- 0.35749 0.35781 0.35884 0.35928 0.56539 Eigenvalues --- 0.57627 Angle between quadratic step and forces= 46.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 0.00001 0.00000 0.00005 0.00005 2.77269 R2 2.53850 -0.00001 0.00000 -0.00002 -0.00002 2.53848 R3 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R4 2.53850 -0.00001 0.00000 -0.00002 -0.00002 2.53848 R5 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R6 2.85745 0.00001 0.00000 0.00005 0.00005 2.85751 R7 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 R8 2.91020 -0.00001 0.00000 -0.00006 -0.00006 2.91014 R9 2.08563 -0.00001 0.00000 -0.00004 -0.00004 2.08558 R10 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R11 2.85745 0.00001 0.00000 0.00005 0.00005 2.85751 R12 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R13 2.08563 -0.00001 0.00000 -0.00004 -0.00004 2.08558 R14 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A1 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10691 A2 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A3 2.10706 0.00000 0.00000 0.00002 0.00002 2.10707 A4 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10691 A5 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A6 2.10706 0.00000 0.00000 0.00002 0.00002 2.10707 A7 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A8 2.10839 0.00000 0.00000 -0.00001 -0.00001 2.10838 A9 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A10 1.95327 0.00000 0.00000 0.00001 0.00001 1.95328 A11 1.89246 0.00000 0.00000 -0.00002 -0.00002 1.89243 A12 1.93499 0.00000 0.00000 0.00001 0.00001 1.93501 A13 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91170 A14 1.91875 0.00000 0.00000 0.00003 0.00003 1.91878 A15 1.84946 0.00000 0.00000 -0.00001 -0.00001 1.84946 A16 1.95327 0.00000 0.00000 0.00001 0.00001 1.95328 A17 1.91875 0.00000 0.00000 0.00003 0.00003 1.91878 A18 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91170 A19 1.93499 0.00000 0.00000 0.00001 0.00001 1.93501 A20 1.89246 0.00000 0.00000 -0.00002 -0.00002 1.89243 A21 1.84946 0.00000 0.00000 -0.00001 -0.00001 1.84946 A22 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A23 2.10839 0.00000 0.00000 -0.00001 -0.00001 2.10838 A24 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 D1 0.23999 0.00000 0.00000 -0.00005 -0.00005 0.23994 D2 -2.92186 0.00000 0.00000 -0.00003 -0.00003 -2.92189 D3 -2.92186 0.00000 0.00000 -0.00003 -0.00003 -2.92189 D4 0.19947 0.00000 0.00000 -0.00001 -0.00001 0.19946 D5 0.03405 0.00000 0.00000 0.00002 0.00002 0.03407 D6 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D7 -3.08684 0.00000 0.00000 0.00000 0.00000 -3.08684 D8 -0.01630 0.00000 0.00000 -0.00003 -0.00003 -0.01633 D9 0.03405 0.00000 0.00000 0.00002 0.00002 0.03407 D10 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D11 -3.08684 0.00000 0.00000 0.00000 0.00000 -3.08684 D12 -0.01630 0.00000 0.00000 -0.00003 -0.00003 -0.01633 D13 -0.52433 0.00000 0.00000 0.00001 0.00001 -0.52432 D14 1.58625 0.00000 0.00000 -0.00003 -0.00003 1.58622 D15 -2.67352 0.00000 0.00000 -0.00004 -0.00004 -2.67356 D16 2.68681 0.00000 0.00000 0.00004 0.00004 2.68685 D17 -1.48580 0.00000 0.00000 0.00000 0.00000 -1.48580 D18 0.53762 0.00000 0.00000 -0.00001 -0.00001 0.53761 D19 0.73557 0.00000 0.00000 -0.00003 -0.00003 0.73554 D20 2.89393 0.00000 0.00000 0.00001 0.00001 2.89394 D21 -1.36380 0.00000 0.00000 0.00001 0.00001 -1.36379 D22 -1.36380 0.00000 0.00000 0.00001 0.00001 -1.36379 D23 0.79456 0.00000 0.00000 0.00005 0.00005 0.79461 D24 2.82002 0.00000 0.00000 0.00005 0.00005 2.82007 D25 2.89393 0.00000 0.00000 0.00001 0.00001 2.89394 D26 -1.23090 0.00000 0.00000 0.00005 0.00005 -1.23085 D27 0.79456 0.00000 0.00000 0.00005 0.00005 0.79461 D28 -0.52433 0.00000 0.00000 0.00001 0.00001 -0.52432 D29 2.68681 0.00000 0.00000 0.00004 0.00004 2.68685 D30 -2.67352 0.00000 0.00000 -0.00004 -0.00004 -2.67356 D31 0.53762 0.00000 0.00000 -0.00001 -0.00001 0.53761 D32 1.58625 0.00000 0.00000 -0.00003 -0.00003 1.58622 D33 -1.48580 0.00000 0.00000 0.00000 0.00000 -1.48580 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.874539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5121 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.54 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1037 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5121 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7176 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5465 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.7255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7176 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.5465 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4181 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.8018 -DE/DX = 0.0 ! ! A9 A(4,3,14) 118.658 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9143 -DE/DX = 0.0 ! ! A11 A(3,4,9) 108.4298 -DE/DX = 0.0 ! ! A12 A(3,4,10) 110.8669 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.5338 -DE/DX = 0.0 ! ! A14 A(5,4,10) 109.9363 -DE/DX = 0.0 ! ! A15 A(9,4,10) 105.9663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9143 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9363 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.5338 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8669 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.4298 -DE/DX = 0.0 ! ! A21 A(11,5,12) 105.9663 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4181 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.8018 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7503 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -167.4104 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -167.4104 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 11.4288 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9507 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 177.8797 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -176.8632 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.9342 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9507 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 177.8797 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -176.8632 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.9342 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0416 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 90.8853 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -153.1814 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 153.9432 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -85.1299 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 30.8034 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1452 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8098 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -78.1398 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -78.1398 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 45.5249 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 161.5753 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 165.8098 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -70.5255 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 45.5249 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0416 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 153.9432 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.1814 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 30.8034 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 90.8853 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -85.1299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H8|JCW311|19-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||opt_cyclohexadiene_AM1||0,1|C,0.0934319252,0.7276361359,1.251 1593382|C,-0.0934319252,-0.7276361359,1.2511593382|C,-0.0437063772,-1. 4258307452,0.1046217382|C,0.2500678326,-0.7282683788,-1.2044045983|C,- 0.2500678326,0.7282683788,-1.2044045983|C,0.0437063772,1.4258307452,0. 1046217382|H,-0.2540005441,-1.2310962664,2.2019303042|H,0.2540005441,1 .2310962664,2.2019303042|H,1.3409873482,-0.7438503993,-1.3709248683|H, -0.1912971498,-1.2750757068,-2.0459446346|H,0.1912971498,1.2750757068, -2.0459446346|H,-1.3409873482,0.7438503993,-1.3709248683|H,0.147916410 5,2.5087240553,0.1068487205|H,-0.1479164105,-2.5087240553,0.1068487205 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 11:33:53 2014.