Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq rb3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64282 -0.36133 -0.34949 C 0.75234 -0.36133 -0.34949 C 1.44987 0.84642 -0.34949 C 0.75222 2.05493 -0.35069 C -0.64261 2.05485 -0.35117 C -1.34021 0.84665 -0.35017 H -0.82012 -1.3674 0.05736 H 0.88847 -1.29769 0.21081 H 2.54955 0.8465 -0.34885 H 1.30242 3.00707 -0.35075 H -1.19273 3.00713 -0.35212 H -2.43981 0.84683 -0.35035 H 1.07017 -0.50783 -1.39197 H -0.96066 -0.32963 -1.40174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 99.2788 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.8 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 135.3927 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 80.2156 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 109.5 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 97.1113 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 106.8 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 132.4888 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 88.3275 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 109.5 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 149.1369 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -97.9672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -157.9822 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -8.8777 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 104.0183 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 88.2746 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -122.6209 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) -9.7249 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 148.2705 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -31.7552 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) -103.8191 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) 76.1552 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -136.3504 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 43.6683 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 108.4279 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -71.5534 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.642824 -0.361329 -0.349488 2 6 0 0.752336 -0.361329 -0.349488 3 6 0 1.449874 0.846422 -0.349488 4 6 0 0.752220 2.054931 -0.350687 5 6 0 -0.642605 2.054853 -0.351166 6 6 0 -1.340206 0.846647 -0.350170 7 1 0 -0.820124 -1.367403 0.057356 8 1 0 0.888470 -1.297691 0.210812 9 1 0 2.549554 0.846502 -0.348854 10 1 0 1.302420 3.007074 -0.350746 11 1 0 -1.192727 3.007134 -0.352119 12 1 0 -2.439810 0.846830 -0.350350 13 1 0 1.070172 -0.507831 -1.391970 14 1 0 -0.960661 -0.329631 -1.401736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 1.910586 3.196785 3.788289 3.451122 8 H 1.880311 1.099655 2.286117 3.402046 3.728211 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 2.010619 1.099660 1.750698 2.784442 3.253342 14 H 1.099660 2.010619 2.881147 3.118462 2.625000 6 7 8 9 10 6 C 0.000000 7 H 2.310537 0.000000 8 H 3.143228 1.716887 0.000000 9 H 3.889760 4.052297 2.769474 0.000000 10 H 3.413344 4.879323 4.360929 2.494678 0.000000 11 H 2.165516 4.409431 4.814539 4.321228 2.495147 12 H 1.099604 2.773524 3.998915 4.989364 4.320988 13 H 2.954638 2.532317 1.796052 2.260725 3.673234 14 H 1.622800 1.796016 2.637562 3.848826 4.166500 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.307782 3.903852 0.000000 14 H 3.505646 2.162720 2.038660 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140881 -0.710449 -0.037564 2 6 0 -1.157761 0.684604 -0.033944 3 6 0 0.041421 1.396674 -0.022101 4 6 0 1.258231 0.713665 -0.012671 5 6 0 1.275025 -0.681055 -0.015811 6 6 0 0.075397 -1.393191 -0.028655 7 1 0 -2.141336 -0.898789 -0.453210 8 1 0 -2.091032 0.810929 -0.601649 9 1 0 0.028202 2.496273 -0.019881 10 1 0 2.203615 1.275322 -0.003274 11 1 0 2.233851 -1.219637 -0.008374 12 1 0 0.088882 -2.492709 -0.031326 13 1 0 -1.316720 0.997838 1.008106 14 1 0 -1.114050 -1.030714 1.014084 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4953308 5.3266560 2.7845513 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.3249004424 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 5.98D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.289116755 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0065 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 1.14D-01 1.81D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 9.15D-03 3.49D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 6.24D-05 1.47D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.26D-07 6.24D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.35D-10 1.79D-06. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 9.25D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 216 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19084 -10.17911 -10.17609 -10.17125 -10.16952 Alpha occ. eigenvalues -- -10.16543 -0.87300 -0.75672 -0.75446 -0.61404 Alpha occ. eigenvalues -- -0.60454 -0.51736 -0.49290 -0.45201 -0.42784 Alpha occ. eigenvalues -- -0.40949 -0.39603 -0.36157 -0.32434 -0.31798 Alpha occ. eigenvalues -- -0.28966 -0.15689 Alpha virt. eigenvalues -- -0.02210 0.07249 0.08157 0.11690 0.12631 Alpha virt. eigenvalues -- 0.14580 0.17802 0.18696 0.20061 0.23018 Alpha virt. eigenvalues -- 0.26560 0.29210 0.31928 0.32906 0.46531 Alpha virt. eigenvalues -- 0.49782 0.52524 0.55532 0.55715 0.59318 Alpha virt. eigenvalues -- 0.60535 0.61597 0.62004 0.62694 0.64366 Alpha virt. eigenvalues -- 0.64952 0.71409 0.75793 0.77972 0.82041 Alpha virt. eigenvalues -- 0.83896 0.84359 0.84631 0.86116 0.86934 Alpha virt. eigenvalues -- 0.90412 0.93157 0.95002 0.99408 0.99981 Alpha virt. eigenvalues -- 1.04286 1.06579 1.12584 1.17006 1.21297 Alpha virt. eigenvalues -- 1.32835 1.34680 1.46096 1.51109 1.53287 Alpha virt. eigenvalues -- 1.59264 1.60875 1.70870 1.78606 1.82045 Alpha virt. eigenvalues -- 1.90104 1.93453 2.05580 2.06264 2.08266 Alpha virt. eigenvalues -- 2.12040 2.15872 2.18156 2.19681 2.26252 Alpha virt. eigenvalues -- 2.33789 2.33934 2.40160 2.52838 2.54327 Alpha virt. eigenvalues -- 2.65865 2.68081 2.70459 2.71403 2.73888 Alpha virt. eigenvalues -- 2.80451 3.03830 3.33937 4.11306 4.19140 Alpha virt. eigenvalues -- 4.23936 4.33658 4.44885 4.69023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076156 0.356322 -0.039919 -0.026306 -0.044319 0.367181 2 C 0.356322 5.059825 0.375608 -0.041148 -0.034644 -0.032979 3 C -0.039919 0.375608 4.999825 0.662812 -0.035374 -0.044772 4 C -0.026306 -0.041148 0.662812 4.857334 0.432419 -0.038269 5 C -0.044319 -0.034644 -0.035374 0.432419 4.899686 0.648575 6 C 0.367181 -0.032979 -0.044772 -0.038269 0.648575 5.050636 7 H 0.369631 -0.057088 0.005634 0.000512 0.002548 -0.015998 8 H -0.061594 0.366058 -0.015164 0.001532 0.000757 0.004290 9 H 0.006210 -0.054937 0.359899 -0.033879 0.004982 0.000444 10 H 0.000267 0.006316 -0.045066 0.362138 -0.048760 0.005891 11 H 0.005316 0.000372 0.005582 -0.046870 0.362889 -0.044053 12 H -0.056699 0.006444 0.000231 0.005087 -0.034453 0.361448 13 H -0.058001 0.383947 -0.091811 -0.012413 0.006440 0.009485 14 H 0.372718 -0.056704 0.010229 0.007006 -0.018330 -0.108460 7 8 9 10 11 12 1 C 0.369631 -0.061594 0.006210 0.000267 0.005316 -0.056699 2 C -0.057088 0.366058 -0.054937 0.006316 0.000372 0.006444 3 C 0.005634 -0.015164 0.359899 -0.045066 0.005582 0.000231 4 C 0.000512 0.001532 -0.033879 0.362138 -0.046870 0.005087 5 C 0.002548 0.000757 0.004982 -0.048760 0.362889 -0.034453 6 C -0.015998 0.004290 0.000444 0.005891 -0.044053 0.361448 7 H 0.602453 -0.034672 -0.000304 0.000013 -0.000084 -0.003584 8 H -0.034672 0.627608 -0.003198 -0.000083 0.000011 -0.000320 9 H -0.000304 -0.003198 0.603798 -0.006813 -0.000161 0.000015 10 H 0.000013 -0.000083 -0.006813 0.617496 -0.006711 -0.000151 11 H -0.000084 0.000011 -0.000161 -0.006711 0.615785 -0.006663 12 H -0.003584 -0.000320 0.000015 -0.000151 -0.006663 0.598065 13 H 0.009222 -0.039877 0.000229 -0.000629 0.000092 -0.000338 14 H -0.031575 0.011223 -0.000338 0.000102 -0.000791 0.000135 13 14 1 C -0.058001 0.372718 2 C 0.383947 -0.056704 3 C -0.091811 0.010229 4 C -0.012413 0.007006 5 C 0.006440 -0.018330 6 C 0.009485 -0.108460 7 H 0.009222 -0.031575 8 H -0.039877 0.011223 9 H 0.000229 -0.000338 10 H -0.000629 0.000102 11 H 0.000092 -0.000791 12 H -0.000338 0.000135 13 H 0.675920 -0.044117 14 H -0.044117 0.675736 Mulliken charges: 1 1 C -0.266964 2 C -0.277391 3 C -0.147713 4 C -0.129954 5 C -0.142415 6 C -0.163419 7 H 0.153294 8 H 0.143431 9 H 0.124052 10 H 0.115991 11 H 0.115287 12 H 0.130783 13 H 0.161851 14 H 0.183167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069497 2 C 0.027891 3 C -0.023661 4 C -0.013963 5 C -0.027128 6 C -0.032636 APT charges: 1 1 C -0.676159 2 C -0.727699 3 C -0.566598 4 C -0.542471 5 C -0.550258 6 C -0.572176 7 H 0.481166 8 H 0.455790 9 H 0.518149 10 H 0.519952 11 H 0.520317 12 H 0.525610 13 H 0.310527 14 H 0.303849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.108856 2 C 0.038619 3 C -0.048449 4 C -0.022519 5 C -0.029941 6 C -0.046566 Electronic spatial extent (au): = 486.4254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1061 Y= -0.2363 Z= 0.4643 Tot= 1.2227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2798 YY= -35.2230 ZZ= -38.6895 XY= 0.3202 XZ= 0.3835 YZ= -0.0853 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7843 YY= 0.8411 ZZ= -2.6254 XY= 0.3202 XZ= 0.3835 YZ= -0.0853 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0582 YYY= -0.8080 ZZZ= 1.3613 XYY= 0.8337 XXY= -0.3367 XXZ= -2.2540 XZZ= -3.2922 YZZ= -0.1495 YYZ= 1.2623 XYZ= -0.0220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.5492 YYYY= -282.2520 ZZZZ= -51.4113 XXXY= 2.1669 XXXZ= 5.7519 YYYX= 0.0941 YYYZ= -0.0464 ZZZX= -0.3199 ZZZY= -0.1089 XXYY= -103.9553 XXZZ= -63.9421 YYZZ= -63.6577 XXYZ= 0.2179 YYXZ= -0.6907 ZZXY= 0.0779 N-N= 2.253249004424D+02 E-N=-9.906624357959D+02 KE= 2.317823101023D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.867 -0.535 113.100 1.012 -0.332 48.433 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068616662 -0.050252955 -0.050265510 2 6 0.067821163 -0.062929330 -0.042071684 3 6 0.030029782 0.120452358 0.049069291 4 6 0.078233704 -0.030261423 0.002715583 5 6 -0.078130916 -0.024686858 0.001918690 6 6 -0.034065512 0.117123182 0.061293804 7 1 -0.047439237 0.016494475 0.005317463 8 1 0.050031545 0.014466795 0.007025877 9 1 -0.007996165 0.000360503 -0.000410217 10 1 -0.003100990 -0.008089779 -0.003783071 11 1 0.002694230 -0.008787735 -0.004643778 12 1 0.007760204 0.000320330 -0.000751614 13 1 0.002505206 -0.040287553 -0.006049864 14 1 0.000273649 -0.043922012 -0.019364969 ------------------------------------------------------------------- Cartesian Forces: Max 0.120452358 RMS 0.043618533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156387923 RMS 0.031180690 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00567 0.00808 0.01083 0.01670 0.01877 Eigenvalues --- 0.02120 0.02430 0.02839 0.03424 0.04680 Eigenvalues --- 0.06278 0.09388 0.10950 0.11137 0.11845 Eigenvalues --- 0.12316 0.12407 0.13361 0.16193 0.18806 Eigenvalues --- 0.21230 0.22107 0.28805 0.30917 0.30989 Eigenvalues --- 0.32438 0.33208 0.33282 0.33532 0.33655 Eigenvalues --- 0.40583 0.41345 0.45410 0.47498 0.53687 Eigenvalues --- 0.65330 RFO step: Lambda=-1.27830059D-01 EMin=-5.66887281D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.07236672 RMS(Int)= 0.00446802 Iteration 2 RMS(Cart)= 0.00432678 RMS(Int)= 0.00102629 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00102608 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00102608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.15639 0.00000 0.10840 0.10860 2.74507 R2 2.63584 0.09094 0.00000 0.08716 0.08746 2.72330 R3 2.07796 -0.00547 0.00000 -0.00345 -0.00345 2.07451 R4 2.07806 0.01719 0.00000 0.00299 0.00299 2.08105 R5 2.63562 0.09148 0.00000 0.08046 0.08041 2.71603 R6 2.07805 -0.00255 0.00000 -0.00740 -0.00740 2.07065 R7 2.07806 0.01183 0.00000 0.00995 0.00995 2.08801 R8 2.63697 -0.03816 0.00000 -0.05337 -0.05367 2.58331 R9 2.07809 -0.00800 0.00000 -0.00972 -0.00972 2.06838 R10 2.63584 0.06114 0.00000 0.05666 0.05642 2.69226 R11 2.07809 -0.00856 0.00000 -0.01104 -0.01104 2.06705 R12 2.63643 -0.03819 0.00000 -0.05421 -0.05414 2.58229 R13 2.07825 -0.00895 0.00000 -0.01021 -0.01021 2.06804 R14 2.07795 -0.00776 0.00000 -0.01028 -0.01028 2.06767 A1 2.09437 -0.02517 0.00000 -0.03119 -0.03272 2.06165 A2 1.73274 0.05842 0.00000 0.09203 0.08924 1.82198 A3 1.86401 -0.00915 0.00000 -0.01535 -0.01461 1.84940 A4 2.36305 -0.04228 0.00000 -0.09711 -0.09648 2.26657 A5 1.40003 0.03598 0.00000 0.10666 0.10884 1.50887 A6 1.91114 -0.02295 0.00000 -0.04518 -0.04257 1.86857 A7 2.09455 -0.03439 0.00000 -0.02366 -0.02424 2.07031 A8 1.69491 0.06169 0.00000 0.07908 0.07839 1.77330 A9 1.86401 -0.00355 0.00000 -0.00248 -0.00217 1.86184 A10 2.31237 -0.03968 0.00000 -0.08005 -0.07951 2.23286 A11 1.54160 0.03263 0.00000 0.06241 0.06309 1.60469 A12 1.91114 -0.01965 0.00000 -0.03509 -0.03489 1.87624 A13 2.09429 0.01164 0.00000 0.01319 0.01227 2.10656 A14 2.09462 -0.00544 0.00000 -0.01251 -0.01221 2.08241 A15 2.09427 -0.00620 0.00000 -0.00068 -0.00038 2.09389 A16 2.09429 0.02127 0.00000 0.01249 0.01151 2.10580 A17 2.09407 -0.01204 0.00000 -0.00415 -0.00366 2.09041 A18 2.09483 -0.00922 0.00000 -0.00834 -0.00785 2.08697 A19 2.09448 0.01758 0.00000 0.01562 0.01503 2.10951 A20 2.09459 -0.00665 0.00000 -0.01194 -0.01171 2.08289 A21 2.09411 -0.01093 0.00000 -0.00368 -0.00348 2.09063 A22 2.09440 0.00906 0.00000 0.01348 0.01350 2.10789 A23 2.09453 -0.00420 0.00000 -0.01345 -0.01347 2.08107 A24 2.09426 -0.00486 0.00000 -0.00003 -0.00004 2.09422 D1 0.00056 -0.00289 0.00000 0.09735 0.09630 0.09686 D2 2.60293 -0.02849 0.00000 0.04041 0.03840 2.64133 D3 -1.70985 -0.02712 0.00000 0.03205 0.03072 -1.67913 D4 -2.75731 0.02314 0.00000 0.18954 0.19151 -2.56580 D5 -0.15494 -0.00246 0.00000 0.13260 0.13361 -0.02134 D6 1.81546 -0.00109 0.00000 0.12424 0.12593 1.94139 D7 1.54068 0.02754 0.00000 0.20660 0.20696 1.74764 D8 -2.14014 0.00194 0.00000 0.14965 0.14906 -1.99108 D9 -0.16973 0.00331 0.00000 0.14129 0.14138 -0.02835 D10 0.00026 0.00709 0.00000 -0.03304 -0.03453 -0.03427 D11 3.14140 0.00384 0.00000 -0.02829 -0.02951 3.11189 D12 2.58781 -0.00038 0.00000 -0.10409 -0.10110 2.48671 D13 -0.55423 -0.00363 0.00000 -0.09934 -0.09609 -0.65032 D14 -1.81198 -0.00310 0.00000 -0.07530 -0.07613 -1.88812 D15 1.32916 -0.00634 0.00000 -0.07055 -0.07112 1.25804 D16 -0.00099 -0.00294 0.00000 -0.09440 -0.09401 -0.09501 D17 3.14093 -0.00097 0.00000 -0.06750 -0.06691 3.07402 D18 -2.37976 -0.00413 0.00000 -0.08296 -0.08380 -2.46356 D19 0.76216 -0.00216 0.00000 -0.05605 -0.05669 0.70546 D20 1.89242 0.00690 0.00000 -0.06373 -0.06377 1.82865 D21 -1.24884 0.00887 0.00000 -0.03683 -0.03667 -1.28551 D22 0.00060 0.00456 0.00000 0.02714 0.02735 0.02794 D23 -3.14153 0.00439 0.00000 0.02743 0.02811 -3.11342 D24 -3.14132 0.00259 0.00000 0.00025 0.00006 -3.14126 D25 -0.00026 0.00242 0.00000 0.00053 0.00082 0.00056 D26 0.00023 -0.00032 0.00000 0.03719 0.03805 0.03828 D27 -3.14158 -0.00005 0.00000 0.01807 0.01912 -3.12246 D28 -3.14083 -0.00014 0.00000 0.03690 0.03728 -3.10355 D29 0.00054 0.00013 0.00000 0.01777 0.01836 0.01890 D30 -0.00066 -0.00550 0.00000 -0.03424 -0.03316 -0.03381 D31 3.14138 -0.00225 0.00000 -0.03899 -0.03821 3.10318 D32 3.14116 -0.00577 0.00000 -0.01512 -0.01415 3.12701 D33 0.00001 -0.00253 0.00000 -0.01987 -0.01920 -0.01918 Item Value Threshold Converged? Maximum Force 0.156388 0.000450 NO RMS Force 0.031181 0.000300 NO Maximum Displacement 0.304325 0.001800 NO RMS Displacement 0.072601 0.001200 NO Predicted change in Energy=-6.257289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672090 -0.384402 -0.356426 2 6 0 0.779867 -0.380688 -0.400520 3 6 0 1.467725 0.878979 -0.324267 4 6 0 0.771475 2.055414 -0.324028 5 6 0 -0.652611 2.056655 -0.365187 6 6 0 -1.355098 0.884567 -0.360889 7 1 0 -0.926995 -1.318894 0.160174 8 1 0 1.018717 -1.311546 0.125878 9 1 0 2.561723 0.891054 -0.292109 10 1 0 1.311482 3.006128 -0.292166 11 1 0 -1.187745 3.011096 -0.382392 12 1 0 -2.449104 0.902644 -0.356449 13 1 0 1.065258 -0.515155 -1.459450 14 1 0 -1.006517 -0.490673 -1.400264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452631 0.000000 3 C 2.485150 1.437263 0.000000 4 C 2.835071 2.437317 1.367027 0.000000 5 C 2.441150 2.827345 2.425782 1.424682 0.000000 6 C 1.441111 2.482038 2.823065 2.427870 1.366490 7 H 1.097783 2.026817 3.286337 3.808570 3.427188 8 H 1.987723 1.095739 2.280930 3.405872 3.791999 9 H 3.476848 2.191824 1.094537 2.135823 3.419928 10 H 3.928661 3.429997 2.133121 1.093838 2.182773 11 H 3.434528 3.921227 3.405998 2.180660 1.094360 12 H 2.194144 3.474930 3.917033 3.420828 2.135229 13 H 2.062071 1.104926 1.842344 2.825476 3.280654 14 H 1.101242 2.050061 3.025820 3.286655 2.772276 6 7 8 9 10 6 C 0.000000 7 H 2.304347 0.000000 8 H 3.270298 1.946028 0.000000 9 H 3.917430 4.154466 2.721586 0.000000 10 H 3.408283 4.890932 4.347733 2.456957 0.000000 11 H 2.133213 4.371634 4.879759 4.308275 2.500860 12 H 1.094165 2.742070 4.142591 5.011254 4.309384 13 H 3.004027 2.690400 1.774731 2.362100 3.717878 14 H 1.758720 1.768400 2.665429 3.983656 4.339196 11 12 13 14 11 H 0.000000 12 H 2.457086 0.000000 13 H 4.320940 3.946835 0.000000 14 H 3.651205 2.260960 2.072764 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225930 -0.637568 -0.056895 2 6 0 -1.115723 0.809703 0.001381 3 6 0 0.192884 1.402683 -0.039179 4 6 0 1.314191 0.620998 -0.019113 5 6 0 1.208970 -0.799530 0.008223 6 6 0 -0.011500 -1.412959 -0.029871 7 1 0 -2.164246 -0.818225 -0.597314 8 1 0 -2.013613 1.121230 -0.543952 9 1 0 0.286717 2.492984 -0.060418 10 1 0 2.302779 1.089134 -0.023840 11 1 0 2.120477 -1.404199 0.042185 12 1 0 -0.074407 -2.505216 -0.044524 13 1 0 -1.253708 1.095831 1.059659 14 1 0 -1.381357 -0.971501 0.980922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023667 5.2239088 2.7113657 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4480738757 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 6.96D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999078 -0.001361 0.003949 0.042724 Ang= -4.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.352365095 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039787073 -0.025451889 -0.045298680 2 6 0.034318880 -0.032833879 -0.043018534 3 6 0.016810062 0.063852421 0.040370586 4 6 0.043018262 -0.015157453 0.002208226 5 6 -0.043079763 -0.011514315 0.001464430 6 6 -0.015744418 0.065001468 0.046386886 7 1 -0.027612584 0.015689693 0.008312123 8 1 0.031166263 0.012308353 0.005831112 9 1 -0.004371066 -0.000517831 -0.000252941 10 1 -0.002115351 -0.004010483 -0.002845685 11 1 0.001936011 -0.004583076 -0.003419461 12 1 0.004208063 -0.000755487 -0.001387024 13 1 0.001069318 -0.027470143 -0.001912958 14 1 0.000183396 -0.034557380 -0.006438080 ------------------------------------------------------------------- Cartesian Forces: Max 0.065001468 RMS 0.026463686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086653104 RMS 0.018316379 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.32D-02 DEPred=-6.26D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 5.0454D-01 1.7073D+00 Trust test= 1.01D+00 RLast= 5.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12534672 RMS(Int)= 0.03580116 Iteration 2 RMS(Cart)= 0.03295822 RMS(Int)= 0.00630673 Iteration 3 RMS(Cart)= 0.00135749 RMS(Int)= 0.00616932 Iteration 4 RMS(Cart)= 0.00000697 RMS(Int)= 0.00616931 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00616931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74507 0.08665 0.21721 0.00000 0.21754 2.96261 R2 2.72330 0.05031 0.17492 0.00000 0.17594 2.89925 R3 2.07451 -0.00303 -0.00691 0.00000 -0.00691 2.06760 R4 2.08105 0.00938 0.00598 0.00000 0.00598 2.08702 R5 2.71603 0.05162 0.16082 0.00000 0.16085 2.87689 R6 2.07065 -0.00086 -0.01480 0.00000 -0.01480 2.05584 R7 2.08801 0.00545 0.01990 0.00000 0.01990 2.10791 R8 2.58331 -0.01926 -0.10734 0.00000 -0.10833 2.47498 R9 2.06838 -0.00438 -0.01944 0.00000 -0.01944 2.04894 R10 2.69226 0.03319 0.11284 0.00000 0.11197 2.80423 R11 2.06705 -0.00461 -0.02208 0.00000 -0.02208 2.04497 R12 2.58229 -0.01905 -0.10827 0.00000 -0.10793 2.47436 R13 2.06804 -0.00489 -0.02041 0.00000 -0.02041 2.04763 R14 2.06767 -0.00423 -0.02056 0.00000 -0.02056 2.04712 A1 2.06165 -0.01360 -0.06543 0.00000 -0.07262 1.98903 A2 1.82198 0.03461 0.17848 0.00000 0.15931 1.98130 A3 1.84940 -0.00510 -0.02922 0.00000 -0.02444 1.82496 A4 2.26657 -0.02974 -0.19296 0.00000 -0.18705 2.07951 A5 1.50887 0.02757 0.21768 0.00000 0.22936 1.73823 A6 1.86857 -0.01378 -0.08513 0.00000 -0.07049 1.79808 A7 2.07031 -0.01900 -0.04847 0.00000 -0.05287 2.01744 A8 1.77330 0.03741 0.15678 0.00000 0.15193 1.92523 A9 1.86184 -0.00223 -0.00435 0.00000 -0.00189 1.85995 A10 2.23286 -0.02791 -0.15902 0.00000 -0.15367 2.07919 A11 1.60469 0.02350 0.12618 0.00000 0.13003 1.73473 A12 1.87624 -0.01236 -0.06979 0.00000 -0.06794 1.80830 A13 2.10656 0.00701 0.02453 0.00000 0.01828 2.12484 A14 2.08241 -0.00409 -0.02443 0.00000 -0.02226 2.06015 A15 2.09389 -0.00295 -0.00076 0.00000 0.00130 2.09519 A16 2.10580 0.01092 0.02303 0.00000 0.01735 2.12315 A17 2.09041 -0.00556 -0.00732 0.00000 -0.00450 2.08591 A18 2.08697 -0.00536 -0.01571 0.00000 -0.01286 2.07412 A19 2.10951 0.00866 0.03006 0.00000 0.02650 2.13600 A20 2.08289 -0.00374 -0.02341 0.00000 -0.02174 2.06115 A21 2.09063 -0.00493 -0.00696 0.00000 -0.00591 2.08473 A22 2.10789 0.00591 0.02699 0.00000 0.02568 2.13357 A23 2.08107 -0.00364 -0.02694 0.00000 -0.02641 2.05466 A24 2.09422 -0.00226 -0.00007 0.00000 0.00063 2.09485 D1 0.09686 -0.00273 0.19259 0.00000 0.18693 0.28379 D2 2.64133 -0.02284 0.07680 0.00000 0.06544 2.70677 D3 -1.67913 -0.02190 0.06144 0.00000 0.05449 -1.62464 D4 -2.56580 0.01959 0.38301 0.00000 0.39252 -2.17329 D5 -0.02134 -0.00052 0.26722 0.00000 0.27102 0.24969 D6 1.94139 0.00042 0.25186 0.00000 0.26007 2.20146 D7 1.74764 0.02249 0.41392 0.00000 0.41572 2.16336 D8 -1.99108 0.00238 0.29812 0.00000 0.29422 -1.69685 D9 -0.02835 0.00331 0.28276 0.00000 0.28327 0.25492 D10 -0.03427 0.00494 -0.06905 0.00000 -0.07858 -0.11284 D11 3.11189 0.00274 -0.05902 0.00000 -0.06665 3.04524 D12 2.48671 -0.00168 -0.20220 0.00000 -0.18388 2.30283 D13 -0.65032 -0.00389 -0.19217 0.00000 -0.17195 -0.82227 D14 -1.88812 -0.00287 -0.15226 0.00000 -0.15755 -2.04567 D15 1.25804 -0.00507 -0.14223 0.00000 -0.14563 1.11242 D16 -0.09501 -0.00234 -0.18803 0.00000 -0.18647 -0.28148 D17 3.07402 -0.00064 -0.13382 0.00000 -0.13065 2.94337 D18 -2.46356 -0.00220 -0.16760 0.00000 -0.17452 -2.63809 D19 0.70546 -0.00050 -0.11339 0.00000 -0.11870 0.58677 D20 1.82865 0.00452 -0.12755 0.00000 -0.12818 1.70047 D21 -1.28551 0.00622 -0.07334 0.00000 -0.07235 -1.35786 D22 0.02794 0.00442 0.05469 0.00000 0.05503 0.08297 D23 -3.11342 0.00396 0.05622 0.00000 0.06004 -3.05338 D24 -3.14126 0.00270 0.00012 0.00000 -0.00226 3.13966 D25 0.00056 0.00223 0.00165 0.00000 0.00275 0.00331 D26 0.03828 0.00032 0.07609 0.00000 0.08120 0.11948 D27 -3.12246 0.00008 0.03824 0.00000 0.04499 -3.07747 D28 -3.10355 0.00078 0.07457 0.00000 0.07622 -3.02732 D29 0.01890 0.00055 0.03672 0.00000 0.04001 0.05891 D30 -0.03381 -0.00418 -0.06631 0.00000 -0.05908 -0.09289 D31 3.10318 -0.00196 -0.07641 0.00000 -0.07134 3.03184 D32 3.12701 -0.00396 -0.02830 0.00000 -0.02223 3.10478 D33 -0.01918 -0.00174 -0.03839 0.00000 -0.03449 -0.05367 Item Value Threshold Converged? Maximum Force 0.086653 0.000450 NO RMS Force 0.018316 0.000300 NO Maximum Displacement 0.627664 0.001800 NO RMS Displacement 0.144656 0.001200 NO Predicted change in Energy=-4.191191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732859 -0.435072 -0.368792 2 6 0 0.828101 -0.413499 -0.512914 3 6 0 1.492670 0.933811 -0.266436 4 6 0 0.807304 2.049868 -0.263065 5 6 0 -0.670655 2.056365 -0.395920 6 6 0 -1.380007 0.955790 -0.391564 7 1 0 -1.095070 -1.179725 0.346340 8 1 0 1.260782 -1.306776 -0.067514 9 1 0 2.572270 0.959429 -0.169436 10 1 0 1.326807 2.994200 -0.166067 11 1 0 -1.174199 3.014452 -0.446982 12 1 0 -2.462017 1.008281 -0.388436 13 1 0 1.048757 -0.529126 -1.600197 14 1 0 -1.095797 -0.822819 -1.337110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567748 0.000000 3 C 2.614823 1.522382 0.000000 4 C 2.925442 2.476093 1.309703 0.000000 5 C 2.492362 2.891399 2.440670 1.483933 0.000000 6 C 1.534215 2.601041 2.875485 2.449051 1.309376 7 H 1.094129 2.241430 3.396900 3.797457 3.347142 8 H 2.196643 1.087905 2.261321 3.392778 3.892174 9 H 3.592806 2.246115 1.084251 2.076759 3.430907 10 H 4.005400 3.461419 2.069490 1.082153 2.218608 11 H 3.478522 3.970441 3.387308 2.211471 1.083557 12 H 2.252475 3.586340 3.957269 3.433524 2.075455 13 H 2.167801 1.115457 2.028833 2.915036 3.330380 14 H 1.104406 2.132657 3.306396 3.609391 3.058805 6 7 8 9 10 6 C 0.000000 7 H 2.277304 0.000000 8 H 3.492560 2.395299 0.000000 9 H 3.958515 4.276844 2.620319 0.000000 10 H 3.395999 4.852804 4.302612 2.385683 0.000000 11 H 2.069667 4.269280 4.974550 4.282077 2.516814 12 H 1.083288 2.682501 4.395647 5.039285 4.283516 13 H 3.092679 2.967875 1.731708 2.565924 3.814167 14 H 2.034277 1.720868 2.720212 4.242002 4.670116 11 12 13 14 11 H 0.000000 12 H 2.384665 0.000000 13 H 4.339169 4.019642 0.000000 14 H 3.939940 2.473756 2.180500 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452780 0.126140 -0.104875 2 6 0 -0.492169 1.351740 0.076682 3 6 0 0.992357 1.052385 -0.078936 4 6 0 1.456672 -0.171508 -0.036305 5 6 0 0.552721 -1.344216 0.062112 6 6 0 -0.749485 -1.234736 -0.019984 7 1 0 -2.220542 0.282508 -0.868557 8 1 0 -0.908350 2.232629 -0.407432 9 1 0 1.676659 1.890484 -0.149092 10 1 0 2.525516 -0.337616 -0.068501 11 1 0 0.999895 -2.326858 0.154549 12 1 0 -1.367686 -2.123943 -0.045489 13 1 0 -0.512364 1.613838 1.160721 14 1 0 -2.037023 0.090123 0.831647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0470063 4.9513392 2.5856499 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6846539600 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.77D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958152 0.001541 0.008922 0.286117 Ang= 33.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.401822483 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643925 0.008576459 -0.033468429 2 6 -0.005824886 0.011075420 -0.028064797 3 6 0.014251207 -0.038028951 0.013472459 4 6 -0.025551363 0.026180502 -0.002392197 5 6 0.026092940 0.030321585 0.003738078 6 6 -0.009561075 -0.039857155 0.018056629 7 1 -0.001893222 0.009729267 0.010501682 8 1 0.007401581 0.003891531 0.010225541 9 1 0.003100129 -0.002221839 0.000711258 10 1 -0.000598924 0.004750944 0.000021105 11 1 0.000136277 0.003832948 -0.000543345 12 1 -0.003666189 -0.002518007 -0.002596500 13 1 -0.003075373 -0.007148723 0.006293131 14 1 -0.000167178 -0.008583979 0.004045384 ------------------------------------------------------------------- Cartesian Forces: Max 0.039857155 RMS 0.015107698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037001597 RMS 0.007634291 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00640 0.00806 0.01078 0.01663 0.01870 Eigenvalues --- 0.02094 0.02413 0.02819 0.03398 0.04699 Eigenvalues --- 0.06563 0.09288 0.10894 0.11075 0.11802 Eigenvalues --- 0.12256 0.12395 0.13234 0.14340 0.18692 Eigenvalues --- 0.20621 0.21035 0.28741 0.30860 0.30985 Eigenvalues --- 0.32263 0.33185 0.33271 0.33441 0.33635 Eigenvalues --- 0.37231 0.40940 0.44509 0.47434 0.48868 Eigenvalues --- 0.57175 RFO step: Lambda=-2.14286659D-02 EMin=-6.40350322D-03 Quartic linear search produced a step of 0.05814. Iteration 1 RMS(Cart)= 0.09390575 RMS(Int)= 0.04908077 Iteration 2 RMS(Cart)= 0.04100652 RMS(Int)= 0.00401907 Iteration 3 RMS(Cart)= 0.00219798 RMS(Int)= 0.00323071 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00323071 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00323071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96261 -0.00132 0.01265 -0.03545 -0.02264 2.93998 R2 2.89925 -0.01033 0.01023 -0.04124 -0.03037 2.86887 R3 2.06760 0.00087 -0.00040 0.01289 0.01249 2.08010 R4 2.08702 -0.00048 0.00035 -0.02708 -0.02673 2.06029 R5 2.87689 -0.00488 0.00935 -0.04107 -0.03186 2.84502 R6 2.05584 0.00393 -0.00086 0.00560 0.00474 2.06058 R7 2.10791 -0.00600 0.00116 -0.01703 -0.01587 2.09204 R8 2.47498 0.03620 -0.00630 0.08332 0.07643 2.55141 R9 2.04894 0.00310 -0.00113 0.00966 0.00853 2.05747 R10 2.80423 -0.00930 0.00651 -0.03839 -0.03227 2.77196 R11 2.04497 0.00386 -0.00128 0.01129 0.01000 2.05497 R12 2.47436 0.03700 -0.00627 0.09054 0.08455 2.55891 R13 2.04763 0.00335 -0.00119 0.01235 0.01116 2.05879 R14 2.04712 0.00353 -0.00120 0.01090 0.00970 2.05682 A1 1.98903 0.00538 -0.00422 -0.02704 -0.04000 1.94902 A2 1.98130 0.00186 0.00926 -0.00813 -0.01485 1.96644 A3 1.82496 -0.00057 -0.00142 0.04287 0.04243 1.86739 A4 2.07951 -0.01233 -0.01088 -0.11627 -0.13127 1.94825 A5 1.73823 0.00725 0.01334 0.12822 0.14385 1.88208 A6 1.79808 0.00041 -0.00410 0.04395 0.04552 1.84360 A7 2.01744 0.00215 -0.00307 0.02055 0.01096 2.02839 A8 1.92523 0.00532 0.00883 -0.00634 0.00122 1.92645 A9 1.85995 -0.00256 -0.00011 0.01821 0.01854 1.87849 A10 2.07919 -0.01222 -0.00893 -0.07988 -0.08744 1.99175 A11 1.73473 0.00828 0.00756 0.04921 0.05850 1.79323 A12 1.80830 0.00001 -0.00395 0.01953 0.01649 1.82480 A13 2.12484 0.00007 0.00106 -0.01991 -0.02200 2.10284 A14 2.06015 -0.00241 -0.00129 0.00048 0.00077 2.06092 A15 2.09519 0.00236 0.00008 0.01722 0.01835 2.11354 A16 2.12315 -0.00336 0.00101 -0.02371 -0.02585 2.09730 A17 2.08591 0.00457 -0.00026 0.02220 0.02346 2.10936 A18 2.07412 -0.00121 -0.00075 0.00158 0.00238 2.07649 A19 2.13600 -0.00527 0.00154 -0.01260 -0.01203 2.12397 A20 2.06115 0.00065 -0.00126 -0.00526 -0.00619 2.05496 A21 2.08473 0.00461 -0.00034 0.01611 0.01592 2.10065 A22 2.13357 0.00105 0.00149 0.00681 0.00769 2.14126 A23 2.05466 -0.00321 -0.00154 -0.01316 -0.01469 2.03996 A24 2.09485 0.00217 0.00004 0.00593 0.00623 2.10107 D1 0.28379 -0.00027 0.01087 0.20540 0.21767 0.50146 D2 2.70677 -0.01093 0.00380 0.09561 0.09812 2.80489 D3 -1.62464 -0.00976 0.00317 0.12481 0.12789 -1.49675 D4 -2.17329 0.01112 0.02282 0.44046 0.46575 -1.70753 D5 0.24969 0.00046 0.01576 0.33066 0.34621 0.59589 D6 2.20146 0.00164 0.01512 0.35986 0.37598 2.57744 D7 2.16336 0.01012 0.02417 0.36780 0.39372 2.55708 D8 -1.69685 -0.00054 0.01711 0.25801 0.27418 -1.42268 D9 0.25492 0.00064 0.01647 0.28720 0.30395 0.55888 D10 -0.11284 0.00227 -0.00457 -0.10968 -0.11507 -0.22791 D11 3.04524 0.00147 -0.00388 -0.08075 -0.08633 2.95891 D12 2.30283 -0.00330 -0.01069 -0.31090 -0.31186 1.99097 D13 -0.82227 -0.00410 -0.01000 -0.28197 -0.28312 -1.10540 D14 -2.04567 -0.00286 -0.00916 -0.21864 -0.22902 -2.27469 D15 1.11242 -0.00366 -0.00847 -0.18970 -0.20028 0.91213 D16 -0.28148 -0.00123 -0.01084 -0.18097 -0.19275 -0.47424 D17 2.94337 -0.00164 -0.00760 -0.15134 -0.16088 2.78249 D18 -2.63809 0.00218 -0.01015 -0.09767 -0.10894 -2.74703 D19 0.58677 0.00177 -0.00690 -0.06804 -0.07707 0.50970 D20 1.70047 0.00152 -0.00745 -0.12232 -0.12873 1.57174 D21 -1.35786 0.00111 -0.00421 -0.09269 -0.09685 -1.45471 D22 0.08297 0.00176 0.00320 0.03894 0.03865 0.12162 D23 -3.05338 0.00023 0.00349 0.02305 0.02471 -3.02866 D24 3.13966 0.00195 -0.00013 0.00789 0.00490 -3.13862 D25 0.00331 0.00042 0.00016 -0.00800 -0.00903 -0.00572 D26 0.11948 -0.00133 0.00472 0.06685 0.07035 0.18983 D27 -3.07747 -0.00143 0.00262 0.03041 0.03481 -3.04266 D28 -3.02732 0.00020 0.00443 0.08269 0.08409 -2.94323 D29 0.05891 0.00011 0.00233 0.04626 0.04855 0.10746 D30 -0.09289 -0.00162 -0.00343 -0.02492 -0.02522 -0.11810 D31 3.03184 -0.00085 -0.00415 -0.05468 -0.05512 2.97672 D32 3.10478 -0.00140 -0.00129 0.01266 0.01195 3.11673 D33 -0.05367 -0.00063 -0.00201 -0.01710 -0.01796 -0.07163 Item Value Threshold Converged? Maximum Force 0.037002 0.000450 NO RMS Force 0.007634 0.000300 NO Maximum Displacement 0.434864 0.001800 NO RMS Displacement 0.128314 0.001200 NO Predicted change in Energy=-1.778266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733201 -0.448073 -0.387563 2 6 0 0.802745 -0.383156 -0.626455 3 6 0 1.485183 0.896591 -0.222578 4 6 0 0.803657 2.062042 -0.210747 5 6 0 -0.644635 2.071400 -0.443195 6 6 0 -1.370185 0.928164 -0.458111 7 1 0 -0.995714 -0.969242 0.545763 8 1 0 1.284587 -1.284337 -0.246061 9 1 0 2.559763 0.871770 -0.049153 10 1 0 1.312989 3.004119 -0.022041 11 1 0 -1.139829 3.038855 -0.518984 12 1 0 -2.457732 0.966606 -0.478780 13 1 0 0.973728 -0.416619 -1.719719 14 1 0 -1.155272 -1.052939 -1.190471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555768 0.000000 3 C 2.599340 1.505520 0.000000 4 C 2.948537 2.480284 1.350146 0.000000 5 C 2.521642 2.855405 2.442329 1.466857 0.000000 6 C 1.518141 2.543526 2.865240 2.464235 1.354117 7 H 1.100740 2.225319 3.197894 3.605374 3.216643 8 H 2.188796 1.090412 2.190260 3.380946 3.875788 9 H 3.563722 2.235001 1.088767 2.127620 3.444204 10 H 4.029655 3.478404 2.124038 1.087445 2.208987 11 H 3.513016 3.936408 3.401154 2.196888 1.089464 12 H 2.232408 3.531908 3.951850 3.450867 2.123478 13 H 2.165464 1.107059 2.056098 2.906833 3.230920 14 H 1.090261 2.144890 3.421913 3.807935 3.252794 6 7 8 9 10 6 C 0.000000 7 H 2.179022 0.000000 8 H 3.462360 2.434346 0.000000 9 H 3.951571 4.047797 2.512697 0.000000 10 H 3.420404 4.630345 4.294397 2.470241 0.000000 11 H 2.124097 4.149614 4.964099 4.313233 2.502894 12 H 1.088423 2.633380 4.373312 5.036748 4.310267 13 H 2.982285 3.052295 1.738171 2.639364 3.833882 14 H 2.123042 1.745558 2.626474 4.336888 4.890527 11 12 13 14 11 H 0.000000 12 H 2.456156 0.000000 13 H 4.224830 3.902327 0.000000 14 H 4.146554 2.506286 2.284217 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462561 -0.056379 -0.148204 2 6 0 -0.658177 1.237721 0.165939 3 6 0 0.821524 1.183692 -0.106380 4 6 0 1.483959 0.008130 -0.060263 5 6 0 0.745156 -1.248291 0.104803 6 6 0 -0.603780 -1.299686 -0.001787 7 1 0 -1.958961 -0.019515 -1.129965 8 1 0 -1.158091 2.108263 -0.259786 9 1 0 1.354388 2.124912 -0.231180 10 1 0 2.566977 -0.025783 -0.152239 11 1 0 1.322737 -2.163304 0.231621 12 1 0 -1.117720 -2.258752 -0.028683 13 1 0 -0.699333 1.400758 1.260153 14 1 0 -2.266722 -0.117697 0.585440 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0896669 4.8954002 2.6069559 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3474405994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997826 -0.001969 0.006231 -0.065583 Ang= -7.56 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414480810 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006502126 0.011103022 -0.002239936 2 6 -0.002735065 0.000224930 -0.013478108 3 6 -0.003375489 0.007948328 0.006327553 4 6 0.003889224 -0.010595811 -0.002105951 5 6 -0.005892588 -0.007142497 0.004492252 6 6 0.005433919 0.005275349 0.001955818 7 1 0.001017567 0.003121975 0.001970406 8 1 0.003355574 -0.000211317 0.004955503 9 1 -0.000693539 0.000292253 0.000470632 10 1 -0.000615154 -0.000090885 0.000330835 11 1 -0.000771691 -0.001584927 0.000909017 12 1 0.000000555 0.000983088 -0.003217489 13 1 -0.002589955 -0.004438266 0.000835149 14 1 -0.003525484 -0.004885241 -0.001205679 ------------------------------------------------------------------- Cartesian Forces: Max 0.013478108 RMS 0.004642499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012679376 RMS 0.002804878 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= -1.27D-02 DEPred=-1.78D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 8.4853D-01 3.5111D+00 Trust test= 7.12D-01 RLast= 1.17D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03304 0.00801 0.01051 0.01662 0.01856 Eigenvalues --- 0.01954 0.02217 0.02522 0.03211 0.04685 Eigenvalues --- 0.05066 0.09032 0.10850 0.10908 0.11666 Eigenvalues --- 0.12036 0.12213 0.12442 0.13203 0.18121 Eigenvalues --- 0.19847 0.20269 0.28476 0.30820 0.30880 Eigenvalues --- 0.31798 0.33117 0.33219 0.33323 0.33603 Eigenvalues --- 0.35605 0.40217 0.43491 0.47340 0.49098 Eigenvalues --- 0.56725 RFO step: Lambda=-3.30631932D-02 EMin=-3.30381384D-02 I= 1 Eig= -3.30D-02 Dot1= -5.18D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.18D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.66D-04. Quartic linear search produced a step of 0.16171. Iteration 1 RMS(Cart)= 0.06511058 RMS(Int)= 0.00483484 Iteration 2 RMS(Cart)= 0.00425992 RMS(Int)= 0.00168260 Iteration 3 RMS(Cart)= 0.00002181 RMS(Int)= 0.00168240 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00168240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93998 -0.00300 -0.00366 0.00191 -0.00121 2.93876 R2 2.86887 -0.00397 -0.00491 -0.02818 -0.03317 2.83570 R3 2.08010 -0.00005 0.00202 0.00405 0.00607 2.08617 R4 2.06029 0.00496 -0.00432 0.01969 0.01537 2.07566 R5 2.84502 0.00117 -0.00515 0.00672 0.00179 2.84681 R6 2.06058 0.00339 0.00077 0.02842 0.02918 2.08976 R7 2.09204 -0.00109 -0.00257 -0.03230 -0.03487 2.05717 R8 2.55141 -0.00882 0.01236 0.07363 0.08602 2.63742 R9 2.05747 -0.00062 0.00138 0.00506 0.00644 2.06391 R10 2.77196 -0.00003 -0.00522 -0.02381 -0.02935 2.74261 R11 2.05497 -0.00031 0.00162 0.01040 0.01202 2.06699 R12 2.55891 -0.01268 0.01367 0.06752 0.08072 2.63963 R13 2.05879 -0.00112 0.00181 0.00430 0.00611 2.06490 R14 2.05682 0.00010 0.00157 0.00818 0.00975 2.06657 A1 1.94902 0.00456 -0.00647 0.06165 0.05359 2.00262 A2 1.96644 -0.00059 -0.00240 0.00773 0.00321 1.96965 A3 1.86739 -0.00102 0.00686 -0.01659 -0.01352 1.85387 A4 1.94825 -0.00404 -0.02123 -0.08723 -0.10918 1.83906 A5 1.88208 0.00054 0.02326 0.04602 0.06874 1.95081 A6 1.84360 0.00050 0.00736 -0.01036 -0.00034 1.84326 A7 2.02839 -0.00575 0.00177 -0.02439 -0.02488 2.00351 A8 1.92645 0.00421 0.00020 0.03972 0.03317 1.95963 A9 1.87849 -0.00159 0.00300 -0.01718 -0.01491 1.86358 A10 1.99175 -0.00215 -0.01414 -0.10954 -0.12297 1.86878 A11 1.79323 0.00645 0.00946 0.12168 0.13207 1.92530 A12 1.82480 -0.00050 0.00267 0.00481 0.01152 1.83631 A13 2.10284 -0.00027 -0.00356 0.01351 0.00959 2.11242 A14 2.06092 0.00044 0.00012 -0.00990 -0.00974 2.05118 A15 2.11354 -0.00013 0.00297 0.00005 0.00282 2.11636 A16 2.09730 0.00278 -0.00418 0.01571 0.01093 2.10822 A17 2.10936 -0.00092 0.00379 0.00694 0.01068 2.12004 A18 2.07649 -0.00187 0.00038 -0.02292 -0.02252 2.05398 A19 2.12397 -0.00041 -0.00195 -0.02129 -0.02381 2.10015 A20 2.05496 0.00158 -0.00100 0.00989 0.00918 2.06414 A21 2.10065 -0.00120 0.00258 0.01161 0.01442 2.11507 A22 2.14126 -0.00140 0.00124 -0.00268 -0.00179 2.13947 A23 2.03996 0.00183 -0.00238 -0.00798 -0.01025 2.02971 A24 2.10107 -0.00046 0.00101 0.01128 0.01241 2.11348 D1 0.50146 0.00093 0.03520 -0.09727 -0.06250 0.43896 D2 2.80489 -0.00344 0.01587 -0.24059 -0.22621 2.57868 D3 -1.49675 -0.00276 0.02068 -0.22404 -0.20387 -1.70062 D4 -1.70753 0.00315 0.07532 -0.03598 0.03943 -1.66810 D5 0.59589 -0.00122 0.05598 -0.17929 -0.12427 0.47162 D6 2.57744 -0.00054 0.06080 -0.16275 -0.10194 2.47551 D7 2.55708 0.00349 0.06367 -0.01748 0.04634 2.60342 D8 -1.42268 -0.00088 0.04434 -0.16079 -0.11736 -1.54004 D9 0.55888 -0.00021 0.04915 -0.14425 -0.09503 0.46385 D10 -0.22791 -0.00204 -0.01861 0.07096 0.05329 -0.17462 D11 2.95891 -0.00118 -0.01396 0.05506 0.04246 3.00137 D12 1.99097 -0.00242 -0.05043 0.06086 0.01191 2.00288 D13 -1.10540 -0.00156 -0.04578 0.04496 0.00108 -1.10432 D14 -2.27469 -0.00371 -0.03703 0.02799 -0.01201 -2.28670 D15 0.91213 -0.00285 -0.03239 0.01209 -0.02284 0.88929 D16 -0.47424 0.00035 -0.03117 0.06145 0.03044 -0.44379 D17 2.78249 -0.00005 -0.02602 0.02577 0.00037 2.78287 D18 -2.74703 0.00201 -0.01762 0.13847 0.11529 -2.63174 D19 0.50970 0.00161 -0.01246 0.10279 0.08522 0.59492 D20 1.57174 -0.00020 -0.02082 0.10958 0.09041 1.66215 D21 -1.45471 -0.00060 -0.01566 0.07390 0.06034 -1.39437 D22 0.12162 0.00098 0.00625 0.02403 0.02909 0.15071 D23 -3.02866 -0.00006 0.00400 -0.01355 -0.01007 -3.03873 D24 -3.13862 0.00144 0.00079 0.06018 0.05948 -3.07914 D25 -0.00572 0.00040 -0.00146 0.02259 0.02032 0.01460 D26 0.18983 -0.00023 0.01138 -0.04985 -0.03804 0.15179 D27 -3.04266 -0.00069 0.00563 -0.04646 -0.03986 -3.08252 D28 -2.94323 0.00078 0.01360 -0.01311 -0.00048 -2.94371 D29 0.10746 0.00033 0.00785 -0.00973 -0.00229 0.10517 D30 -0.11810 0.00078 -0.00408 -0.00760 -0.01075 -0.12885 D31 2.97672 -0.00005 -0.00891 0.00834 0.00001 2.97673 D32 3.11673 0.00110 0.00193 -0.01093 -0.00853 3.10820 D33 -0.07163 0.00028 -0.00290 0.00502 0.00222 -0.06941 Item Value Threshold Converged? Maximum Force 0.012679 0.000450 NO RMS Force 0.002805 0.000300 NO Maximum Displacement 0.332643 0.001800 NO RMS Displacement 0.065927 0.001200 NO Predicted change in Energy=-6.651591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726057 -0.425614 -0.455855 2 6 0 0.813902 -0.401012 -0.671124 3 6 0 1.489599 0.879393 -0.254661 4 6 0 0.788961 2.086091 -0.225187 5 6 0 -0.649805 2.114629 -0.413578 6 6 0 -1.380585 0.924671 -0.446828 7 1 0 -1.018141 -0.898761 0.497839 8 1 0 1.324716 -1.225408 -0.139753 9 1 0 2.563030 0.842338 -0.056625 10 1 0 1.293068 3.034123 -0.016574 11 1 0 -1.149215 3.086192 -0.438856 12 1 0 -2.474063 0.932894 -0.434119 13 1 0 0.986403 -0.592645 -1.728756 14 1 0 -1.135726 -1.071712 -1.244016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555126 0.000000 3 C 2.579274 1.506468 0.000000 4 C 2.942303 2.526888 1.395665 0.000000 5 C 2.541739 2.921852 2.475502 1.451328 0.000000 6 C 1.500586 2.573620 2.876967 2.470820 1.396834 7 H 1.103954 2.229486 3.164941 3.563387 3.169680 8 H 2.223794 1.105854 2.114374 3.355645 3.889673 9 H 3.547560 2.232259 1.092175 2.173167 3.473967 10 H 4.029840 3.529616 2.176734 1.093805 2.185826 11 H 3.537249 4.008537 3.444884 2.191434 1.092695 12 H 2.213943 3.556148 3.968084 3.467109 2.173670 13 H 2.140256 1.088608 2.143143 3.078202 3.425815 14 H 1.098393 2.139881 3.417304 3.835903 3.328440 6 7 8 9 10 6 C 0.000000 7 H 2.085346 0.000000 8 H 3.469264 2.449939 0.000000 9 H 3.963728 4.020404 2.411619 0.000000 10 H 3.432685 4.590630 4.261429 2.533442 0.000000 11 H 2.173883 4.095659 4.979928 4.354508 2.479068 12 H 1.093583 2.518574 4.379000 5.052031 4.333680 13 H 3.090020 3.011583 1.743495 2.709420 4.022321 14 H 2.163564 1.754365 2.701258 4.330622 4.925803 11 12 13 14 11 H 0.000000 12 H 2.528229 0.000000 13 H 4.445059 3.997272 0.000000 14 H 4.235165 2.542739 2.228881 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271816 -0.693545 -0.115373 2 6 0 -1.166940 0.833411 0.159992 3 6 0 0.191881 1.430125 -0.098825 4 6 0 1.345714 0.647684 -0.032979 5 6 0 1.258573 -0.794705 0.102191 6 6 0 0.025475 -1.440741 -0.012929 7 1 0 -1.662207 -0.921763 -1.122460 8 1 0 -1.896032 1.417221 -0.432042 9 1 0 0.247197 2.509161 -0.258410 10 1 0 2.341744 1.090187 -0.125307 11 1 0 2.186820 -1.361699 0.206401 12 1 0 -0.037994 -2.531163 -0.066535 13 1 0 -1.455002 0.985873 1.198665 14 1 0 -2.021850 -1.081188 0.587229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9947603 4.8566746 2.5650614 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.8347373702 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973758 0.003075 0.005634 -0.227493 Ang= 26.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.408795396 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003781127 -0.003055721 0.008838850 2 6 0.001355580 -0.002061292 0.014177519 3 6 -0.020971934 0.045056507 -0.004014319 4 6 0.029428052 -0.038899771 -0.000416993 5 6 -0.029827310 -0.040619870 0.000358933 6 6 0.019086244 0.044397433 -0.008822474 7 1 0.004322338 -0.004007362 -0.000523993 8 1 -0.007493037 -0.000227618 -0.003070261 9 1 -0.003271913 0.002540761 -0.001026621 10 1 0.000416783 -0.005524651 0.000589799 11 1 -0.000719636 -0.004909831 0.001801001 12 1 0.003741899 0.002938461 -0.002379194 13 1 0.005613801 0.002062430 -0.007729413 14 1 -0.005461995 0.002310524 0.002217165 ------------------------------------------------------------------- Cartesian Forces: Max 0.045056507 RMS 0.015787983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050580917 RMS 0.009032979 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83095. Iteration 1 RMS(Cart)= 0.05413987 RMS(Int)= 0.00296756 Iteration 2 RMS(Cart)= 0.00294467 RMS(Int)= 0.00021355 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00021347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93876 -0.00182 0.00101 0.00000 0.00093 2.93969 R2 2.83570 0.00263 0.02757 0.00000 0.02760 2.86330 R3 2.08617 0.00012 -0.00505 0.00000 -0.00505 2.08112 R4 2.07566 -0.00091 -0.01277 0.00000 -0.01277 2.06289 R5 2.84681 -0.00011 -0.00149 0.00000 -0.00153 2.84528 R6 2.08976 -0.00477 -0.02425 0.00000 -0.02425 2.06551 R7 2.05717 0.00804 0.02897 0.00000 0.02897 2.08614 R8 2.63742 -0.05058 -0.07148 0.00000 -0.07150 2.56593 R9 2.06391 -0.00349 -0.00535 0.00000 -0.00535 2.05856 R10 2.74261 0.00707 0.02438 0.00000 0.02442 2.76704 R11 2.06699 -0.00448 -0.00999 0.00000 -0.00999 2.05701 R12 2.63963 -0.05020 -0.06708 0.00000 -0.06700 2.57264 R13 2.06490 -0.00408 -0.00507 0.00000 -0.00507 2.05982 R14 2.06657 -0.00375 -0.00810 0.00000 -0.00810 2.05847 A1 2.00262 -0.00598 -0.04453 0.00000 -0.04453 1.95808 A2 1.96965 -0.00221 -0.00267 0.00000 -0.00270 1.96695 A3 1.85387 0.00609 0.01123 0.00000 0.01181 1.86568 A4 1.83906 0.00727 0.09072 0.00000 0.09072 1.92979 A5 1.95081 -0.00340 -0.05712 0.00000 -0.05702 1.89380 A6 1.84326 -0.00185 0.00028 0.00000 0.00003 1.84329 A7 2.00351 -0.00314 0.02068 0.00000 0.02088 2.02439 A8 1.95963 -0.00416 -0.02756 0.00000 -0.02669 1.93294 A9 1.86358 0.00497 0.01239 0.00000 0.01250 1.87608 A10 1.86878 0.00689 0.10218 0.00000 0.10215 1.97093 A11 1.92530 -0.00423 -0.10975 0.00000 -0.10987 1.81543 A12 1.83631 -0.00038 -0.00957 0.00000 -0.01012 1.82619 A13 2.11242 -0.00014 -0.00797 0.00000 -0.00800 2.10443 A14 2.05118 0.00239 0.00809 0.00000 0.00812 2.05931 A15 2.11636 -0.00222 -0.00235 0.00000 -0.00228 2.11408 A16 2.10822 0.00391 -0.00908 0.00000 -0.00906 2.09916 A17 2.12004 -0.00510 -0.00887 0.00000 -0.00884 2.11120 A18 2.05398 0.00117 0.01871 0.00000 0.01874 2.07272 A19 2.10015 0.00550 0.01979 0.00000 0.01985 2.12001 A20 2.06414 0.00012 -0.00763 0.00000 -0.00767 2.05648 A21 2.11507 -0.00569 -0.01198 0.00000 -0.01201 2.10306 A22 2.13947 -0.00048 0.00149 0.00000 0.00153 2.14100 A23 2.02971 0.00327 0.00852 0.00000 0.00850 2.03821 A24 2.11348 -0.00283 -0.01031 0.00000 -0.01033 2.10315 D1 0.43896 0.00012 0.05194 0.00000 0.05203 0.49098 D2 2.57868 0.00360 0.18797 0.00000 0.18820 2.76688 D3 -1.70062 0.00390 0.16941 0.00000 0.16950 -1.53112 D4 -1.66810 -0.00332 -0.03277 0.00000 -0.03277 -1.70087 D5 0.47162 0.00016 0.10326 0.00000 0.10341 0.57503 D6 2.47551 0.00047 0.08470 0.00000 0.08471 2.56022 D7 2.60342 -0.00362 -0.03851 0.00000 -0.03853 2.56490 D8 -1.54004 -0.00014 0.09752 0.00000 0.09765 -1.44239 D9 0.46385 0.00016 0.07897 0.00000 0.07895 0.54280 D10 -0.17462 -0.00196 -0.04428 0.00000 -0.04442 -0.21904 D11 3.00137 -0.00040 -0.03528 0.00000 -0.03550 2.96587 D12 2.00288 -0.00324 -0.00990 0.00000 -0.00990 1.99297 D13 -1.10432 -0.00168 -0.00089 0.00000 -0.00098 -1.10530 D14 -2.28670 -0.00297 0.00998 0.00000 0.01038 -2.27632 D15 0.88929 -0.00141 0.01898 0.00000 0.01930 0.90859 D16 -0.44379 0.00009 -0.02529 0.00000 -0.02533 -0.46913 D17 2.78287 -0.00027 -0.00031 0.00000 -0.00043 2.78243 D18 -2.63174 0.00233 -0.09580 0.00000 -0.09506 -2.72680 D19 0.59492 0.00197 -0.07082 0.00000 -0.07016 0.52476 D20 1.66215 0.00117 -0.07513 0.00000 -0.07534 1.58681 D21 -1.39437 0.00081 -0.05014 0.00000 -0.05044 -1.44481 D22 0.15071 0.00017 -0.02417 0.00000 -0.02410 0.12662 D23 -3.03873 -0.00042 0.00837 0.00000 0.00839 -3.03034 D24 -3.07914 0.00077 -0.04943 0.00000 -0.04929 -3.12843 D25 0.01460 0.00019 -0.01688 0.00000 -0.01680 -0.00220 D26 0.15179 0.00086 0.03161 0.00000 0.03151 0.18330 D27 -3.08252 -0.00034 0.03312 0.00000 0.03302 -3.04950 D28 -2.94371 0.00159 0.00040 0.00000 0.00045 -2.94326 D29 0.10517 0.00039 0.00191 0.00000 0.00196 0.10713 D30 -0.12885 0.00150 0.00893 0.00000 0.00888 -0.11998 D31 2.97673 -0.00001 0.00000 0.00000 0.00000 2.97673 D32 3.10820 0.00240 0.00709 0.00000 0.00704 3.11523 D33 -0.06941 0.00089 -0.00184 0.00000 -0.00184 -0.07125 Item Value Threshold Converged? Maximum Force 0.050581 0.000450 NO RMS Force 0.009033 0.000300 NO Maximum Displacement 0.275898 0.001800 NO RMS Displacement 0.054688 0.001200 NO Predicted change in Energy=-1.045599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732113 -0.444362 -0.399176 2 6 0 0.804585 -0.386019 -0.633910 3 6 0 1.485919 0.893795 -0.227872 4 6 0 0.801181 2.066239 -0.213221 5 6 0 -0.645627 2.078954 -0.438209 6 6 0 -1.372199 0.927811 -0.456052 7 1 0 -0.999695 -0.957589 0.537745 8 1 0 1.292457 -1.275637 -0.227390 9 1 0 2.560324 0.866880 -0.050118 10 1 0 1.309619 3.009360 -0.021154 11 1 0 -1.141624 3.047246 -0.505437 12 1 0 -2.460877 0.961324 -0.470939 13 1 0 0.976462 -0.446646 -1.722702 14 1 0 -1.152327 -1.056176 -1.199658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555618 0.000000 3 C 2.596088 1.505658 0.000000 4 C 2.947657 2.488083 1.357831 0.000000 5 C 2.525100 2.866619 2.447924 1.464252 0.000000 6 C 1.515191 2.548759 2.867413 2.465475 1.361380 7 H 1.101283 2.225960 3.192502 3.598700 3.209119 8 H 2.195316 1.093023 2.178041 3.377823 3.879935 9 H 3.561087 2.234544 1.089343 2.135333 3.449328 10 H 4.029859 3.486994 2.132939 1.088520 2.205125 11 H 3.517146 3.948613 3.408574 2.195964 1.090010 12 H 2.229289 3.536260 3.954849 3.453733 2.131971 13 H 2.161239 1.103940 2.071436 2.936639 3.264928 14 H 1.091636 2.144455 3.421563 3.812968 3.265822 6 7 8 9 10 6 C 0.000000 7 H 2.163591 0.000000 8 H 3.465236 2.437325 0.000000 9 H 3.953888 4.043267 2.495855 0.000000 10 H 3.422591 4.624066 4.289991 2.480992 0.000000 11 H 2.132513 4.140903 4.968841 4.320386 2.498912 12 H 1.089295 2.614330 4.376166 5.039689 4.314325 13 H 3.001623 3.045633 1.738688 2.651699 3.866553 14 H 2.130141 1.746879 2.640158 4.336285 4.896798 11 12 13 14 11 H 0.000000 12 H 2.468337 0.000000 13 H 4.263251 3.919769 0.000000 14 H 4.161747 2.512697 2.275268 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452818 -0.156195 -0.142647 2 6 0 -0.744393 1.194185 0.164845 3 6 0 0.736170 1.239011 -0.105208 4 6 0 1.481919 0.105386 -0.055625 5 6 0 0.834062 -1.197955 0.104423 6 6 0 -0.515703 -1.338694 -0.003665 7 1 0 -1.942334 -0.164301 -1.129122 8 1 0 -1.285599 2.027775 -0.290043 9 1 0 1.202664 2.214673 -0.236105 10 1 0 2.565868 0.143642 -0.147656 11 1 0 1.473291 -2.072235 0.227483 12 1 0 -0.967540 -2.329362 -0.035043 13 1 0 -0.823382 1.370357 1.251771 14 1 0 -2.258389 -0.264976 0.585976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0659279 4.8950879 2.5995577 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0745750156 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999418 0.000732 0.000841 -0.034108 Ang= 3.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980958 -0.002362 -0.004754 0.194149 Ang= -22.40 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414738244 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005971446 0.008730304 -0.000265600 2 6 -0.001803517 -0.000591799 -0.009152446 3 6 -0.006935514 0.014883629 0.004541488 4 6 0.008639096 -0.016089862 -0.001765131 5 6 -0.010372764 -0.013440732 0.003833970 6 6 0.008317333 0.012308140 0.000004408 7 1 0.001580856 0.002020524 0.001490919 8 1 0.001371910 0.000096099 0.003692816 9 1 -0.001148921 0.000667421 0.000207752 10 1 -0.000453894 -0.001023998 0.000385371 11 1 -0.000776197 -0.002154215 0.001083816 12 1 0.000648255 0.001323653 -0.003063280 13 1 -0.001247056 -0.003080010 -0.000385540 14 1 -0.003791033 -0.003649156 -0.000608543 ------------------------------------------------------------------- Cartesian Forces: Max 0.016089862 RMS 0.005844374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019791419 RMS 0.003521946 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01031 0.01667 0.01784 0.01873 Eigenvalues --- 0.02241 0.02550 0.03154 0.03442 0.04735 Eigenvalues --- 0.06078 0.09173 0.10892 0.11022 0.11732 Eigenvalues --- 0.12215 0.12396 0.13205 0.14942 0.18802 Eigenvalues --- 0.19958 0.20490 0.29130 0.30874 0.31129 Eigenvalues --- 0.32312 0.33169 0.33240 0.33366 0.33624 Eigenvalues --- 0.36470 0.40854 0.44875 0.47369 0.56252 Eigenvalues --- 0.67999 RFO step: Lambda=-4.67929698D-03 EMin= 8.07565471D-03 Quartic linear search produced a step of -0.00122. Iteration 1 RMS(Cart)= 0.05294111 RMS(Int)= 0.00189680 Iteration 2 RMS(Cart)= 0.00207475 RMS(Int)= 0.00061519 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00061519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93969 -0.00291 0.00000 -0.00524 -0.00504 2.93466 R2 2.86330 -0.00302 0.00001 -0.01118 -0.01152 2.85178 R3 2.08112 -0.00006 0.00000 0.00212 0.00212 2.08324 R4 2.06289 0.00395 0.00000 0.01311 0.01310 2.07600 R5 2.84528 0.00082 0.00000 0.00454 0.00479 2.85008 R6 2.06551 0.00191 -0.00001 0.00483 0.00482 2.07034 R7 2.08614 0.00035 0.00001 -0.00384 -0.00383 2.08231 R8 2.56593 -0.01671 -0.00002 -0.03104 -0.03080 2.53513 R9 2.05856 -0.00112 0.00000 -0.00103 -0.00103 2.05753 R10 2.76704 0.00119 0.00001 0.00133 0.00131 2.76835 R11 2.05701 -0.00103 0.00000 -0.00048 -0.00048 2.05652 R12 2.57264 -0.01979 -0.00002 -0.03683 -0.03722 2.53542 R13 2.05982 -0.00163 0.00000 -0.00281 -0.00281 2.05701 R14 2.05847 -0.00057 0.00000 -0.00012 -0.00013 2.05834 A1 1.95808 0.00267 -0.00001 0.00815 0.00713 1.96522 A2 1.96695 -0.00073 0.00000 -0.00909 -0.00878 1.95817 A3 1.86568 0.00007 0.00000 0.01164 0.01138 1.87706 A4 1.92979 -0.00212 0.00002 -0.03142 -0.03143 1.89836 A5 1.89380 -0.00009 -0.00001 0.01532 0.01558 1.90938 A6 1.84329 0.00015 0.00000 0.00836 0.00844 1.85172 A7 2.02439 -0.00535 0.00000 -0.03671 -0.03806 1.98633 A8 1.93294 0.00266 -0.00001 -0.01964 -0.02230 1.91063 A9 1.87608 -0.00042 0.00000 0.01767 0.01832 1.89440 A10 1.97093 -0.00054 0.00003 -0.03344 -0.03557 1.93536 A11 1.81543 0.00464 -0.00003 0.06060 0.06093 1.87636 A12 1.82619 -0.00037 0.00000 0.02855 0.02921 1.85540 A13 2.10443 -0.00025 0.00000 0.01103 0.01093 2.11536 A14 2.05931 0.00077 0.00000 0.00084 0.00073 2.06004 A15 2.11408 -0.00048 0.00000 -0.00908 -0.00924 2.10483 A16 2.09916 0.00303 0.00000 0.00904 0.00878 2.10793 A17 2.11120 -0.00165 0.00000 -0.00100 -0.00089 2.11031 A18 2.07272 -0.00139 0.00000 -0.00791 -0.00780 2.06493 A19 2.12001 0.00065 0.00000 -0.01060 -0.01172 2.10829 A20 2.05648 0.00131 0.00000 0.01107 0.01144 2.06792 A21 2.10306 -0.00200 0.00000 0.00172 0.00213 2.10519 A22 2.14100 -0.00123 0.00000 -0.00139 -0.00271 2.13829 A23 2.03821 0.00208 0.00000 0.00324 0.00390 2.04211 A24 2.10315 -0.00089 0.00000 -0.00219 -0.00157 2.10158 D1 0.49098 0.00079 0.00001 0.07164 0.07080 0.56179 D2 2.76688 -0.00230 0.00005 -0.02887 -0.02859 2.73829 D3 -1.53112 -0.00162 0.00004 0.00469 0.00450 -1.52662 D4 -1.70087 0.00209 -0.00001 0.11470 0.11403 -1.58683 D5 0.57503 -0.00101 0.00003 0.01418 0.01464 0.58967 D6 2.56022 -0.00032 0.00002 0.04775 0.04773 2.60795 D7 2.56490 0.00225 -0.00001 0.10238 0.10165 2.66655 D8 -1.44239 -0.00084 0.00002 0.00186 0.00226 -1.44013 D9 0.54280 -0.00015 0.00002 0.03542 0.03535 0.57814 D10 -0.21904 -0.00201 -0.00001 -0.11461 -0.11503 -0.33407 D11 2.96587 -0.00101 -0.00001 -0.10548 -0.10586 2.86001 D12 1.99297 -0.00259 0.00000 -0.14518 -0.14536 1.84761 D13 -1.10530 -0.00159 0.00000 -0.13605 -0.13620 -1.24149 D14 -2.27632 -0.00363 0.00000 -0.14359 -0.14385 -2.42018 D15 0.90859 -0.00263 0.00000 -0.13446 -0.13469 0.77390 D16 -0.46913 0.00028 -0.00001 0.00300 0.00369 -0.46544 D17 2.78243 -0.00008 0.00000 -0.02486 -0.02421 2.75822 D18 -2.72680 0.00198 -0.00002 0.09914 0.09817 -2.62863 D19 0.52476 0.00162 -0.00002 0.07128 0.07027 0.59503 D20 1.58681 0.00004 -0.00002 0.04642 0.04634 1.63316 D21 -1.44481 -0.00032 -0.00001 0.01856 0.01844 -1.42637 D22 0.12662 0.00086 -0.00001 -0.04403 -0.04408 0.08253 D23 -3.03034 -0.00009 0.00000 -0.03440 -0.03453 -3.06488 D24 -3.12843 0.00131 -0.00001 -0.01461 -0.01479 3.13997 D25 -0.00220 0.00036 0.00000 -0.00498 -0.00524 -0.00744 D26 0.18330 0.00000 0.00001 0.01513 0.01485 0.19816 D27 -3.04950 -0.00060 0.00001 0.04260 0.04225 -3.00724 D28 -2.94326 0.00094 0.00000 0.00566 0.00549 -2.93777 D29 0.10713 0.00034 0.00000 0.03312 0.03289 0.14002 D30 -0.11998 0.00092 0.00000 0.07118 0.07071 -0.04926 D31 2.97673 -0.00005 0.00000 0.06185 0.06137 3.03810 D32 3.11523 0.00136 0.00000 0.04253 0.04227 -3.12569 D33 -0.07125 0.00039 0.00000 0.03321 0.03293 -0.03832 Item Value Threshold Converged? Maximum Force 0.019791 0.000450 NO RMS Force 0.003522 0.000300 NO Maximum Displacement 0.194025 0.001800 NO RMS Displacement 0.053152 0.001200 NO Predicted change in Energy=-2.779171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717345 -0.426732 -0.397341 2 6 0 0.808173 -0.387875 -0.685347 3 6 0 1.476854 0.893142 -0.253476 4 6 0 0.791875 2.044310 -0.180479 5 6 0 -0.653150 2.073176 -0.419518 6 6 0 -1.360265 0.935268 -0.492111 7 1 0 -0.943556 -0.857678 0.591806 8 1 0 1.289674 -1.255605 -0.221141 9 1 0 2.551066 0.875263 -0.076757 10 1 0 1.293542 2.978901 0.062805 11 1 0 -1.150640 3.039668 -0.476791 12 1 0 -2.446030 0.965062 -0.573612 13 1 0 0.962505 -0.492585 -1.771362 14 1 0 -1.176616 -1.099135 -1.134769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552953 0.000000 3 C 2.564619 1.508195 0.000000 4 C 2.903588 2.484086 1.341534 0.000000 5 C 2.500830 2.874526 2.440689 1.464947 0.000000 6 C 1.509096 2.547581 2.847448 2.441064 1.341684 7 H 1.102405 2.218195 3.104554 3.468382 3.114003 8 H 2.178578 1.095575 2.157126 3.337498 3.859365 9 H 3.532772 2.236868 1.088798 2.114753 3.437947 10 H 3.981675 3.482887 2.117553 1.088264 2.200587 11 H 3.494279 3.953290 3.400172 2.202704 1.088524 12 H 2.226323 3.526012 3.936582 3.435602 2.113311 13 H 2.171213 1.101912 2.118672 2.999310 3.319782 14 H 1.098570 2.155749 3.433183 3.829735 3.293806 6 7 8 9 10 6 C 0.000000 7 H 2.136159 0.000000 8 H 3.448989 2.409677 0.000000 9 H 3.933780 3.957581 2.480434 0.000000 10 H 3.395152 4.472560 4.244017 2.454819 0.000000 11 H 2.114871 4.046491 4.946702 4.306658 2.503774 12 H 1.089228 2.634010 4.360170 5.022539 4.294762 13 H 3.011728 3.057928 1.758529 2.695593 3.940174 14 H 2.141386 1.758885 2.634726 4.348936 4.915918 11 12 13 14 11 H 0.000000 12 H 2.447734 0.000000 13 H 4.314871 3.895825 0.000000 14 H 4.190860 2.487412 2.312788 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360457 -0.455362 -0.174224 2 6 0 -0.991875 1.008954 0.188528 3 6 0 0.450326 1.358373 -0.080943 4 6 0 1.406823 0.417772 -0.071159 5 6 0 1.065619 -0.996506 0.100495 6 6 0 -0.208630 -1.409738 0.025353 7 1 0 -1.722996 -0.548894 -1.211100 8 1 0 -1.664869 1.695728 -0.336549 9 1 0 0.707322 2.408844 -0.207218 10 1 0 2.454510 0.684507 -0.195744 11 1 0 1.874251 -1.713560 0.230237 12 1 0 -0.446550 -2.472173 0.057634 13 1 0 -1.173986 1.159783 1.264770 14 1 0 -2.198525 -0.755191 0.469671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0623638 4.9867160 2.6331851 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0353402617 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994126 -0.000059 0.005050 -0.108112 Ang= -12.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417654941 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003179690 0.001991811 -0.003787374 2 6 -0.003901363 -0.000729907 0.001841828 3 6 0.002522227 0.001114030 0.000795019 4 6 0.000910233 0.000423695 -0.000683588 5 6 -0.000597370 0.000130341 0.002353449 6 6 -0.004302988 -0.000104463 -0.001905776 7 1 0.002261411 -0.000070355 0.000079484 8 1 0.001176389 -0.000387225 -0.000783914 9 1 -0.000394832 -0.000030052 0.000032784 10 1 0.000144012 -0.000632168 0.000273765 11 1 -0.000053090 -0.000733143 0.000448296 12 1 0.000346427 0.000648156 -0.001503699 13 1 0.000593181 -0.001038787 -0.000025391 14 1 -0.001883928 -0.000581933 0.002865116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302988 RMS 0.001620894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391104 RMS 0.000875849 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 Update second derivatives using D2CorX and points 5 4 6 7 DE= -2.92D-03 DEPred=-2.78D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 1.4270D+00 1.2894D+00 Trust test= 1.05D+00 RLast= 4.30D-01 DXMaxT set to 1.29D+00 ITU= 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.01054 0.01642 0.01729 0.01865 Eigenvalues --- 0.02209 0.02537 0.03062 0.03702 0.04745 Eigenvalues --- 0.05900 0.09258 0.10823 0.11043 0.11717 Eigenvalues --- 0.12221 0.12430 0.13215 0.14972 0.18125 Eigenvalues --- 0.19851 0.20083 0.29255 0.30914 0.31038 Eigenvalues --- 0.32330 0.33152 0.33299 0.33358 0.33616 Eigenvalues --- 0.36515 0.40763 0.44418 0.47400 0.55664 Eigenvalues --- 0.69047 RFO step: Lambda=-8.43445358D-04 EMin= 7.31691180D-03 Quartic linear search produced a step of 0.29109. Iteration 1 RMS(Cart)= 0.03597088 RMS(Int)= 0.00091212 Iteration 2 RMS(Cart)= 0.00101131 RMS(Int)= 0.00031930 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00031930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93466 -0.00120 -0.00147 -0.00508 -0.00643 2.92823 R2 2.85178 0.00129 -0.00335 0.00272 -0.00083 2.85095 R3 2.08324 -0.00036 0.00062 0.00016 0.00078 2.08402 R4 2.07600 -0.00078 0.00381 -0.00367 0.00015 2.07614 R5 2.85008 0.00133 0.00140 0.00127 0.00284 2.85292 R6 2.07034 0.00049 0.00140 0.00028 0.00168 2.07202 R7 2.08231 0.00021 -0.00112 0.00390 0.00278 2.08509 R8 2.53513 0.00011 -0.00896 0.00359 -0.00523 2.52990 R9 2.05753 -0.00038 -0.00030 -0.00172 -0.00202 2.05551 R10 2.76835 0.00187 0.00038 0.00258 0.00293 2.77128 R11 2.05652 -0.00042 -0.00014 -0.00147 -0.00161 2.05491 R12 2.53542 0.00044 -0.01083 0.00523 -0.00582 2.52959 R13 2.05701 -0.00065 -0.00082 -0.00116 -0.00198 2.05504 R14 2.05834 -0.00022 -0.00004 -0.00180 -0.00184 2.05650 A1 1.96522 0.00210 0.00208 -0.00043 0.00054 1.96576 A2 1.95817 -0.00229 -0.00256 -0.02448 -0.02683 1.93134 A3 1.87706 0.00113 0.00331 0.02307 0.02634 1.90340 A4 1.89836 0.00034 -0.00915 0.00508 -0.00412 1.89424 A5 1.90938 -0.00110 0.00454 0.00904 0.01350 1.92288 A6 1.85172 -0.00034 0.00246 -0.01212 -0.00947 1.84226 A7 1.98633 -0.00023 -0.01108 0.01218 0.00033 1.98666 A8 1.91063 0.00107 -0.00649 0.01277 0.00556 1.91619 A9 1.89440 0.00000 0.00533 -0.00006 0.00545 1.89986 A10 1.93536 -0.00062 -0.01035 -0.00598 -0.01683 1.91853 A11 1.87636 0.00052 0.01774 -0.00127 0.01661 1.89297 A12 1.85540 -0.00079 0.00850 -0.02020 -0.01148 1.84393 A13 2.11536 -0.00071 0.00318 -0.00281 0.00004 2.11540 A14 2.06004 0.00034 0.00021 0.00097 0.00122 2.06125 A15 2.10483 0.00039 -0.00269 0.00268 0.00001 2.10484 A16 2.10793 0.00052 0.00255 0.00009 0.00216 2.11010 A17 2.11031 -0.00073 -0.00026 -0.00341 -0.00348 2.10683 A18 2.06493 0.00020 -0.00227 0.00337 0.00130 2.06622 A19 2.10829 0.00072 -0.00341 0.00914 0.00454 2.11283 A20 2.06792 -0.00003 0.00333 -0.00238 0.00105 2.06897 A21 2.10519 -0.00070 0.00062 -0.00469 -0.00397 2.10122 A22 2.13829 -0.00227 -0.00079 -0.00906 -0.01088 2.12741 A23 2.04211 0.00185 0.00114 0.01160 0.01323 2.05534 A24 2.10158 0.00039 -0.00046 -0.00290 -0.00288 2.09870 D1 0.56179 0.00026 0.02061 -0.00298 0.01734 0.57913 D2 2.73829 0.00010 -0.00832 0.00808 -0.00024 2.73805 D3 -1.52662 -0.00025 0.00131 -0.00909 -0.00788 -1.53450 D4 -1.58683 -0.00005 0.03319 0.00930 0.04224 -1.54460 D5 0.58967 -0.00020 0.00426 0.02037 0.02466 0.61433 D6 2.60795 -0.00056 0.01389 0.00319 0.01702 2.62497 D7 2.66655 0.00094 0.02959 0.02348 0.05296 2.71951 D8 -1.44013 0.00079 0.00066 0.03455 0.03538 -1.40475 D9 0.57814 0.00043 0.01029 0.01737 0.02775 0.60589 D10 -0.33407 -0.00037 -0.03348 -0.04240 -0.07590 -0.40997 D11 2.86001 0.00011 -0.03082 -0.03446 -0.06532 2.79469 D12 1.84761 -0.00158 -0.04231 -0.07057 -0.11295 1.73466 D13 -1.24149 -0.00110 -0.03965 -0.06263 -0.10237 -1.34386 D14 -2.42018 -0.00239 -0.04187 -0.07729 -0.11920 -2.53938 D15 0.77390 -0.00191 -0.03921 -0.06935 -0.10863 0.66528 D16 -0.46544 0.00053 0.00107 0.03991 0.04120 -0.42424 D17 2.75822 0.00020 -0.00705 0.02811 0.02119 2.77941 D18 -2.62863 -0.00023 0.02858 0.01843 0.04674 -2.58189 D19 0.59503 -0.00056 0.02045 0.00663 0.02673 0.62176 D20 1.63316 0.00075 0.01349 0.04653 0.06007 1.69322 D21 -1.42637 0.00041 0.00537 0.03473 0.04006 -1.38631 D22 0.08253 0.00001 -0.01283 -0.03042 -0.04337 0.03917 D23 -3.06488 -0.00047 -0.01005 -0.01875 -0.02900 -3.09387 D24 3.13997 0.00034 -0.00431 -0.01841 -0.02280 3.11716 D25 -0.00744 -0.00013 -0.00153 -0.00674 -0.00844 -0.01588 D26 0.19816 -0.00044 0.00432 -0.02130 -0.01727 0.18089 D27 -3.00724 -0.00048 0.01230 0.01547 0.02759 -2.97965 D28 -2.93777 0.00002 0.00160 -0.03265 -0.03130 -2.96906 D29 0.14002 -0.00001 0.00957 0.00412 0.01356 0.15358 D30 -0.04926 0.00037 0.02058 0.05859 0.07889 0.02963 D31 3.03810 -0.00009 0.01786 0.05080 0.06852 3.10662 D32 -3.12569 0.00038 0.01230 0.02093 0.03302 -3.09267 D33 -0.03832 -0.00007 0.00958 0.01315 0.02264 -0.01568 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.171348 0.001800 NO RMS Displacement 0.036020 0.001200 NO Predicted change in Energy=-6.318259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717241 -0.420450 -0.401448 2 6 0 0.803773 -0.386705 -0.695536 3 6 0 1.478435 0.895902 -0.272515 4 6 0 0.788314 2.037276 -0.157200 5 6 0 -0.658998 2.069185 -0.391466 6 6 0 -1.362318 0.937890 -0.523264 7 1 0 -0.908935 -0.809872 0.612360 8 1 0 1.293688 -1.242383 -0.215916 9 1 0 2.555309 0.882168 -0.119831 10 1 0 1.290134 2.965617 0.105136 11 1 0 -1.156568 3.035000 -0.438718 12 1 0 -2.440720 0.976122 -0.664286 13 1 0 0.960523 -0.522976 -1.779194 14 1 0 -1.199310 -1.131595 -1.086215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549552 0.000000 3 C 2.563279 1.509700 0.000000 4 C 2.892537 2.483088 1.338768 0.000000 5 C 2.490335 2.874639 2.441181 1.466497 0.000000 6 C 1.508658 2.544834 2.852107 2.442923 1.338603 7 H 1.102816 2.196140 3.064670 3.402812 3.059265 8 H 2.180329 1.096466 2.146998 3.318888 3.848413 9 H 3.533512 2.238158 1.087731 2.111384 3.437233 10 H 3.968833 3.480759 2.112297 1.087410 2.202118 11 H 3.483465 3.951830 3.398030 2.203923 1.087478 12 H 2.233803 3.519234 3.939504 3.436546 2.108020 13 H 2.173382 1.103384 2.133431 3.035690 3.356774 14 H 1.098647 2.172518 3.455889 3.854279 3.319579 6 7 8 9 10 6 C 0.000000 7 H 2.133042 0.000000 8 H 3.449989 2.392625 0.000000 9 H 3.938739 3.924294 2.472779 0.000000 10 H 3.397362 4.398580 4.220232 2.447864 0.000000 11 H 2.108875 3.993637 4.934512 4.302838 2.507378 12 H 1.088255 2.676933 4.366762 5.026486 4.297601 13 H 3.017794 3.049051 1.752821 2.696526 3.978646 14 H 2.150873 1.752992 2.642865 4.368787 4.940020 11 12 13 14 11 H 0.000000 12 H 2.436987 0.000000 13 H 4.351798 3.880563 0.000000 14 H 4.216823 2.482256 2.348513 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340336 -0.489413 -0.187085 2 6 0 -1.020073 0.980114 0.185785 3 6 0 0.417600 1.371556 -0.057250 4 6 0 1.392003 0.453773 -0.079885 5 6 0 1.087931 -0.971613 0.082680 6 6 0 -0.174270 -1.416322 0.052037 7 1 0 -1.637588 -0.566108 -1.246312 8 1 0 -1.688773 1.655899 -0.360469 9 1 0 0.650968 2.429392 -0.155635 10 1 0 2.430207 0.749149 -0.211592 11 1 0 1.913484 -1.667626 0.211659 12 1 0 -0.382808 -2.480657 0.141492 13 1 0 -1.248455 1.134789 1.254135 14 1 0 -2.214158 -0.823406 0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0561130 5.0063501 2.6372020 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1770351538 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.000621 0.002842 -0.012764 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418329994 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002509724 -0.000169632 -0.000858355 2 6 -0.001377236 -0.002170094 -0.000803319 3 6 0.001062606 -0.001848139 0.000293993 4 6 -0.001459693 0.003040279 0.000937346 5 6 0.001807676 0.002707461 0.000120329 6 6 -0.004531585 -0.002101721 -0.000979845 7 1 0.000840155 0.000461697 0.000238708 8 1 -0.000254504 -0.000794988 -0.000589478 9 1 0.000257091 -0.000349449 0.000009894 10 1 0.000210284 0.000172031 0.000020792 11 1 0.000155301 0.000247490 -0.000045094 12 1 -0.000213638 -0.000126584 -0.000125685 13 1 0.000913073 0.000571260 0.000364346 14 1 0.000080748 0.000360388 0.001416368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531585 RMS 0.001323843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003807396 RMS 0.000856493 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 7 8 DE= -6.75D-04 DEPred=-6.32D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.1686D+00 9.4115D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 1.29D+00 ITU= 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00626 0.01069 0.01580 0.01719 0.01910 Eigenvalues --- 0.02327 0.02545 0.03072 0.03756 0.04740 Eigenvalues --- 0.05801 0.09651 0.10996 0.11053 0.11696 Eigenvalues --- 0.12269 0.12407 0.13157 0.14988 0.17166 Eigenvalues --- 0.19283 0.20135 0.29232 0.30800 0.31067 Eigenvalues --- 0.32311 0.33145 0.33267 0.33351 0.33614 Eigenvalues --- 0.36438 0.40739 0.44290 0.47433 0.55537 Eigenvalues --- 0.71319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.00242232D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18286 -0.18286 Iteration 1 RMS(Cart)= 0.02262947 RMS(Int)= 0.00035584 Iteration 2 RMS(Cart)= 0.00039742 RMS(Int)= 0.00017654 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92823 -0.00099 -0.00118 -0.00576 -0.00690 2.92133 R2 2.85095 0.00173 -0.00015 0.00104 0.00088 2.85183 R3 2.08402 -0.00009 0.00014 0.00001 0.00016 2.08418 R4 2.07614 -0.00115 0.00003 -0.00275 -0.00272 2.07342 R5 2.85292 0.00091 0.00052 0.00395 0.00450 2.85742 R6 2.07202 0.00025 0.00031 0.00004 0.00035 2.07237 R7 2.08509 -0.00030 0.00051 0.00053 0.00104 2.08613 R8 2.52990 0.00361 -0.00096 0.00451 0.00356 2.53346 R9 2.05551 0.00026 -0.00037 0.00056 0.00019 2.05570 R10 2.77128 0.00047 0.00054 0.00301 0.00352 2.77480 R11 2.05491 0.00025 -0.00030 -0.00009 -0.00038 2.05453 R12 2.52959 0.00381 -0.00106 0.00330 0.00220 2.53179 R13 2.05504 0.00015 -0.00036 -0.00048 -0.00084 2.05419 R14 2.05650 0.00022 -0.00034 -0.00104 -0.00137 2.05513 A1 1.96576 0.00209 0.00010 0.01548 0.01495 1.98071 A2 1.93134 -0.00110 -0.00491 0.00396 -0.00088 1.93046 A3 1.90340 -0.00025 0.00482 -0.00364 0.00129 1.90469 A4 1.89424 -0.00017 -0.00075 0.00688 0.00624 1.90048 A5 1.92288 -0.00097 0.00247 -0.01315 -0.01065 1.91223 A6 1.84226 0.00028 -0.00173 -0.01137 -0.01313 1.82913 A7 1.98666 -0.00104 0.00006 -0.02433 -0.02460 1.96205 A8 1.91619 -0.00010 0.00102 -0.00907 -0.00810 1.90809 A9 1.89986 0.00113 0.00100 0.02189 0.02293 1.92278 A10 1.91853 0.00067 -0.00308 0.00245 -0.00098 1.91755 A11 1.89297 -0.00022 0.00304 0.01026 0.01358 1.90655 A12 1.84393 -0.00039 -0.00210 0.00123 -0.00086 1.84307 A13 2.11540 0.00062 0.00001 0.00301 0.00286 2.11826 A14 2.06125 -0.00067 0.00022 -0.00111 -0.00083 2.06042 A15 2.10484 0.00005 0.00000 -0.00173 -0.00166 2.10318 A16 2.11010 -0.00015 0.00040 0.00306 0.00321 2.11331 A17 2.10683 -0.00003 -0.00064 -0.00479 -0.00536 2.10147 A18 2.06622 0.00018 0.00024 0.00163 0.00192 2.06815 A19 2.11283 -0.00040 0.00083 -0.00529 -0.00485 2.10798 A20 2.06897 -0.00006 0.00019 0.00132 0.00162 2.07059 A21 2.10122 0.00045 -0.00073 0.00392 0.00331 2.10453 A22 2.12741 -0.00127 -0.00199 -0.01561 -0.01792 2.10950 A23 2.05534 0.00053 0.00242 0.00598 0.00856 2.06390 A24 2.09870 0.00074 -0.00053 0.00930 0.00890 2.10761 D1 0.57913 0.00050 0.00317 0.04452 0.04771 0.62684 D2 2.73805 0.00054 -0.00004 0.02305 0.02321 2.76126 D3 -1.53450 0.00065 -0.00144 0.03178 0.03051 -1.50399 D4 -1.54460 0.00006 0.00772 0.02195 0.02960 -1.51500 D5 0.61433 0.00010 0.00451 0.00048 0.00509 0.61942 D6 2.62497 0.00021 0.00311 0.00921 0.01239 2.63736 D7 2.71951 0.00049 0.00969 0.03559 0.04518 2.76470 D8 -1.40475 0.00053 0.00647 0.01413 0.02068 -1.38407 D9 0.60589 0.00064 0.00507 0.02285 0.02798 0.63387 D10 -0.40997 -0.00019 -0.01388 -0.04179 -0.05574 -0.46571 D11 2.79469 -0.00017 -0.01194 -0.03625 -0.04842 2.74627 D12 1.73466 -0.00033 -0.02065 -0.02150 -0.04208 1.69258 D13 -1.34386 -0.00030 -0.01872 -0.01596 -0.03476 -1.37863 D14 -2.53938 -0.00061 -0.02180 -0.03836 -0.06001 -2.59939 D15 0.66528 -0.00059 -0.01986 -0.03282 -0.05269 0.61258 D16 -0.42424 -0.00023 0.00753 -0.01306 -0.00518 -0.42942 D17 2.77941 -0.00026 0.00387 -0.01620 -0.01215 2.76727 D18 -2.58189 0.00014 0.00855 0.01471 0.02342 -2.55847 D19 0.62176 0.00011 0.00489 0.01156 0.01645 0.63821 D20 1.69322 0.00037 0.01098 0.00623 0.01736 1.71058 D21 -1.38631 0.00035 0.00732 0.00308 0.01040 -1.37592 D22 0.03917 0.00020 -0.00793 -0.01822 -0.02609 0.01308 D23 -3.09387 0.00009 -0.00530 -0.00426 -0.00977 -3.10365 D24 3.11716 0.00021 -0.00417 -0.01497 -0.01892 3.09824 D25 -0.01588 0.00009 -0.00154 -0.00101 -0.00260 -0.01848 D26 0.18089 0.00012 -0.00316 0.02779 0.02432 0.20520 D27 -2.97965 -0.00024 0.00504 0.02520 0.02990 -2.94975 D28 -2.96906 0.00023 -0.00572 0.01412 0.00827 -2.96079 D29 0.15358 -0.00013 0.00248 0.01152 0.01386 0.16744 D30 0.02963 -0.00060 0.01443 0.00174 0.01581 0.04544 D31 3.10662 -0.00064 0.01253 -0.00408 0.00826 3.11488 D32 -3.09267 -0.00023 0.00604 0.00442 0.01013 -3.08254 D33 -0.01568 -0.00026 0.00414 -0.00141 0.00259 -0.01309 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.084092 0.001800 NO RMS Displacement 0.022689 0.001200 NO Predicted change in Energy=-1.876957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705997 -0.407355 -0.390977 2 6 0 0.805219 -0.390512 -0.716169 3 6 0 1.475201 0.892077 -0.277442 4 6 0 0.780421 2.030206 -0.138561 5 6 0 -0.665277 2.071613 -0.392195 6 6 0 -1.368185 0.940583 -0.539370 7 1 0 -0.878611 -0.779193 0.632900 8 1 0 1.289800 -1.247981 -0.233913 9 1 0 2.552414 0.880801 -0.126250 10 1 0 1.284126 2.951423 0.143688 11 1 0 -1.157272 3.039448 -0.445805 12 1 0 -2.442966 0.970974 -0.702589 13 1 0 0.962958 -0.531085 -1.799695 14 1 0 -1.205744 -1.135817 -1.041716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545900 0.000000 3 C 2.541463 1.512082 0.000000 4 C 2.866157 2.488800 1.340651 0.000000 5 C 2.479302 2.886066 2.446655 1.468362 0.000000 6 C 1.509122 2.554752 2.855837 2.442219 1.339764 7 H 1.102898 2.192338 3.026928 3.352650 3.037009 8 H 2.171296 1.096651 2.148515 3.318897 3.855786 9 H 3.513782 2.239851 1.087830 2.112166 3.441264 10 H 3.940538 3.483853 2.110632 1.087209 2.204860 11 H 3.476651 3.960946 3.401391 2.206269 1.087032 12 H 2.239186 3.522007 3.941955 3.439524 2.113747 13 H 2.187511 1.103934 2.145935 3.058252 3.377313 14 H 1.097208 2.169201 3.447308 3.845029 3.316864 6 7 8 9 10 6 C 0.000000 7 H 2.138113 0.000000 8 H 3.456588 2.381834 0.000000 9 H 3.942758 3.886363 2.477398 0.000000 10 H 3.397764 4.339844 4.216350 2.443132 0.000000 11 H 2.111509 3.977848 4.941165 4.303910 2.513101 12 H 1.087528 2.700708 4.367718 5.029326 4.304599 13 H 3.031247 3.061119 1.752838 2.705589 4.000969 14 H 2.142470 1.743139 2.625427 4.362176 4.930534 11 12 13 14 11 H 0.000000 12 H 2.448986 0.000000 13 H 4.367734 3.880740 0.000000 14 H 4.217855 2.466636 2.375606 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040975 -0.946529 -0.205431 2 6 0 -1.323711 0.518285 0.199771 3 6 0 -0.139363 1.424544 -0.050041 4 6 0 1.111128 0.943046 -0.092227 5 6 0 1.378269 -0.489655 0.086910 6 6 0 0.378833 -1.381590 0.063483 7 1 0 -1.266563 -1.104302 -1.273421 8 1 0 -2.197042 0.885516 -0.352568 9 1 0 -0.323243 2.492617 -0.143754 10 1 0 1.954370 1.613685 -0.237858 11 1 0 2.406197 -0.814441 0.226608 12 1 0 0.579728 -2.444932 0.171482 13 1 0 -1.603384 0.570915 1.266393 14 1 0 -1.735151 -1.607656 0.328327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0508744 5.0123918 2.6448091 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2044701147 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.30D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981045 -0.000971 0.001456 -0.193770 Ang= -22.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418434768 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002016111 -0.004256682 -0.003792343 2 6 -0.001023732 0.001007980 0.002316201 3 6 0.001354397 -0.001934204 -0.000382515 4 6 -0.001395033 0.001688659 -0.000305598 5 6 0.001780848 0.001723661 0.000290324 6 6 -0.000225273 -0.000848057 0.000996978 7 1 0.001512348 0.001675863 0.000759433 8 1 0.000121409 -0.000565689 -0.000726180 9 1 0.000251060 -0.000081768 0.000296629 10 1 -0.000005686 0.000466241 -0.000011487 11 1 0.000216168 0.000635343 -0.000233215 12 1 -0.000323722 -0.000165199 -0.000087432 13 1 -0.000337296 0.001386596 0.000715960 14 1 0.000090624 -0.000732745 0.000163246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256682 RMS 0.001320835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964507 RMS 0.000700219 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.05D-04 DEPred=-1.88D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.1686D+00 5.2124D-01 Trust test= 5.58D-01 RLast= 1.74D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00423 0.01144 0.01493 0.01748 0.01934 Eigenvalues --- 0.02423 0.02682 0.03703 0.04339 0.04968 Eigenvalues --- 0.05767 0.09874 0.11000 0.11068 0.11644 Eigenvalues --- 0.12329 0.12408 0.13154 0.14732 0.18718 Eigenvalues --- 0.19045 0.20993 0.29607 0.30719 0.31068 Eigenvalues --- 0.32315 0.33161 0.33323 0.33401 0.33624 Eigenvalues --- 0.36392 0.40774 0.44563 0.47406 0.55277 Eigenvalues --- 0.68773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.82694966D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61683 0.61328 -0.23012 Iteration 1 RMS(Cart)= 0.00708278 RMS(Int)= 0.00011898 Iteration 2 RMS(Cart)= 0.00008086 RMS(Int)= 0.00007740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92133 -0.00066 0.00117 -0.00327 -0.00206 2.91926 R2 2.85183 0.00112 -0.00053 0.00420 0.00363 2.85546 R3 2.08418 -0.00010 0.00012 -0.00018 -0.00006 2.08412 R4 2.07342 0.00035 0.00108 -0.00300 -0.00192 2.07150 R5 2.85742 0.00010 -0.00107 0.00083 -0.00021 2.85721 R6 2.07237 0.00018 0.00025 0.00007 0.00032 2.07269 R7 2.08613 -0.00093 0.00024 -0.00104 -0.00080 2.08533 R8 2.53346 0.00183 -0.00257 0.00144 -0.00110 2.53236 R9 2.05570 0.00029 -0.00054 0.00072 0.00019 2.05589 R10 2.77480 -0.00074 -0.00068 -0.00063 -0.00132 2.77348 R11 2.05453 0.00039 -0.00023 0.00049 0.00026 2.05479 R12 2.53179 0.00296 -0.00218 0.00307 0.00084 2.53263 R13 2.05419 0.00048 -0.00013 0.00064 0.00050 2.05470 R14 2.05513 0.00033 0.00010 0.00016 0.00027 2.05540 A1 1.98071 -0.00131 -0.00560 0.00027 -0.00560 1.97511 A2 1.93046 -0.00089 -0.00584 -0.01253 -0.01840 1.91205 A3 1.90469 0.00073 0.00557 0.00536 0.01089 1.91558 A4 1.90048 0.00034 -0.00334 -0.00551 -0.00903 1.89145 A5 1.91223 0.00084 0.00719 0.00435 0.01144 1.92367 A6 1.82913 0.00044 0.00285 0.00886 0.01185 1.84098 A7 1.96205 0.00183 0.00950 -0.00175 0.00770 1.96975 A8 1.90809 -0.00050 0.00438 -0.00343 0.00092 1.90901 A9 1.92278 -0.00043 -0.00753 0.00713 -0.00038 1.92240 A10 1.91755 -0.00028 -0.00350 0.00312 -0.00023 1.91732 A11 1.90655 -0.00105 -0.00138 -0.00579 -0.00725 1.89931 A12 1.84307 0.00033 -0.00231 0.00093 -0.00138 1.84169 A13 2.11826 -0.00029 -0.00108 0.00103 -0.00012 2.11814 A14 2.06042 0.00014 0.00060 -0.00151 -0.00090 2.05952 A15 2.10318 0.00014 0.00064 0.00033 0.00097 2.10415 A16 2.11331 -0.00048 -0.00073 -0.00133 -0.00216 2.11114 A17 2.10147 0.00048 0.00125 -0.00025 0.00105 2.10252 A18 2.06815 0.00000 -0.00044 0.00147 0.00107 2.06921 A19 2.10798 0.00004 0.00290 0.00027 0.00293 2.11092 A20 2.07059 -0.00047 -0.00038 -0.00247 -0.00286 2.06773 A21 2.10453 0.00044 -0.00218 0.00217 -0.00002 2.10451 A22 2.10950 0.00057 0.00436 -0.00228 0.00189 2.11139 A23 2.06390 -0.00045 -0.00024 0.00051 0.00036 2.06426 A24 2.10761 -0.00011 -0.00407 0.00174 -0.00225 2.10536 D1 0.62684 -0.00061 -0.01429 0.00627 -0.00800 0.61884 D2 2.76126 -0.00009 -0.00895 0.00663 -0.00239 2.75886 D3 -1.50399 -0.00023 -0.01350 0.00980 -0.00374 -1.50773 D4 -1.51500 0.00056 -0.00162 0.02278 0.02112 -1.49387 D5 0.61942 0.00108 0.00372 0.02314 0.02674 0.64615 D6 2.63736 0.00095 -0.00083 0.02632 0.02538 2.66274 D7 2.76470 0.00011 -0.00512 0.01601 0.01099 2.77568 D8 -1.38407 0.00063 0.00022 0.01636 0.01660 -1.36748 D9 0.63387 0.00050 -0.00434 0.01954 0.01525 0.64912 D10 -0.46571 0.00103 0.00389 -0.00271 0.00121 -0.46449 D11 2.74627 0.00074 0.00352 -0.00222 0.00134 2.74760 D12 1.69258 -0.00079 -0.00987 -0.02289 -0.03276 1.65982 D13 -1.37863 -0.00108 -0.01024 -0.02240 -0.03264 -1.41127 D14 -2.59939 0.00037 -0.00444 -0.01303 -0.01750 -2.61689 D15 0.61258 0.00008 -0.00481 -0.01255 -0.01738 0.59521 D16 -0.42942 -0.00019 0.01147 -0.00472 0.00669 -0.42273 D17 2.76727 -0.00008 0.00953 -0.00186 0.00761 2.77487 D18 -2.55847 -0.00060 0.00178 -0.00135 0.00037 -2.55811 D19 0.63821 -0.00049 -0.00015 0.00151 0.00129 0.63950 D20 1.71058 -0.00024 0.00717 -0.00093 0.00622 1.71680 D21 -1.37592 -0.00013 0.00523 0.00193 0.00714 -1.36878 D22 0.01308 0.00000 0.00002 -0.00098 -0.00106 0.01202 D23 -3.10365 0.00003 -0.00293 0.00415 0.00115 -3.10250 D24 3.09824 -0.00012 0.00200 -0.00397 -0.00206 3.09618 D25 -0.01848 -0.00009 -0.00094 0.00116 0.00015 -0.01834 D26 0.20520 -0.00018 -0.01329 0.00512 -0.00823 0.19697 D27 -2.94975 -0.00004 -0.00511 0.00253 -0.00259 -2.95234 D28 -2.96079 -0.00020 -0.01037 0.00006 -0.01040 -2.97120 D29 0.16744 -0.00006 -0.00219 -0.00252 -0.00476 0.16268 D30 0.04544 -0.00030 0.01210 -0.00357 0.00851 0.05395 D31 3.11488 -0.00001 0.01260 -0.00413 0.00849 3.12338 D32 -3.08254 -0.00044 0.00371 -0.00090 0.00277 -3.07977 D33 -0.01309 -0.00016 0.00422 -0.00145 0.00275 -0.01034 Item Value Threshold Converged? Maximum Force 0.002965 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.025957 0.001800 NO RMS Displacement 0.007101 0.001200 NO Predicted change in Energy=-1.305651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710179 -0.412602 -0.398241 2 6 0 0.801760 -0.389751 -0.714387 3 6 0 1.473865 0.892193 -0.277407 4 6 0 0.780450 2.030200 -0.136345 5 6 0 -0.665006 2.069670 -0.387618 6 6 0 -1.368451 0.939687 -0.544013 7 1 0 -0.865922 -0.765457 0.634983 8 1 0 1.287169 -1.247603 -0.233255 9 1 0 2.551750 0.879425 -0.130479 10 1 0 1.284738 2.951974 0.143561 11 1 0 -1.156256 3.038399 -0.437171 12 1 0 -2.442318 0.974397 -0.713217 13 1 0 0.965763 -0.526607 -1.797025 14 1 0 -1.211279 -1.148746 -1.037478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544808 0.000000 3 C 2.546987 1.511972 0.000000 4 C 2.873647 2.488122 1.340068 0.000000 5 C 2.482706 2.882175 2.444047 1.467664 0.000000 6 C 1.511045 2.550735 2.855188 2.444011 1.340208 7 H 1.102867 2.177870 3.009130 3.334845 3.020601 8 H 2.171140 1.096823 2.148379 3.318155 3.852157 9 H 3.518695 2.239245 1.087928 2.112303 3.439524 10 H 3.948875 3.483744 2.110848 1.087346 2.205020 11 H 3.479929 3.957637 3.398420 2.204039 1.087298 12 H 2.241268 3.519225 3.941215 3.440019 2.112931 13 H 2.185949 1.103509 2.140188 3.054417 3.374388 14 H 1.096190 2.175497 3.457331 3.858072 3.328503 6 7 8 9 10 6 C 0.000000 7 H 2.133093 0.000000 8 H 3.454436 2.371097 0.000000 9 H 3.942413 3.869374 2.476686 0.000000 10 H 3.400216 4.322746 4.216449 2.444561 0.000000 11 H 2.112116 3.962718 4.937785 4.301690 2.510611 12 H 1.087669 2.707353 4.367691 5.028849 4.305325 13 H 3.027971 3.053978 1.751718 2.696231 3.996017 14 H 2.151688 1.750231 2.626555 4.369956 4.943770 11 12 13 14 11 H 0.000000 12 H 2.447501 0.000000 13 H 4.365940 3.878488 0.000000 14 H 4.230316 2.475548 2.388196 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138501 -0.836538 -0.202360 2 6 0 -1.260867 0.650794 0.196764 3 6 0 0.010802 1.431157 -0.048084 4 6 0 1.204451 0.823620 -0.091488 5 6 0 1.319015 -0.629126 0.082983 6 6 0 0.232199 -1.413152 0.065880 7 1 0 -1.358981 -0.949654 -1.277027 8 1 0 -2.090925 1.108566 -0.355023 9 1 0 -0.062734 2.513021 -0.136116 10 1 0 2.113408 1.403507 -0.232381 11 1 0 2.308615 -1.058347 0.219656 12 1 0 0.324643 -2.490985 0.178812 13 1 0 -1.531853 0.737116 1.262994 14 1 0 -1.904768 -1.423752 0.316916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0435341 5.0205628 2.6437393 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2093475072 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.31D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998642 -0.000306 0.000205 0.052104 Ang= -5.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418563186 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109287 -0.000748483 -0.000272365 2 6 0.000038862 0.000059708 0.000159412 3 6 0.001135559 -0.002371207 0.000189940 4 6 -0.001427473 0.001831821 0.000046563 5 6 0.001313564 0.001809740 -0.000093838 6 6 -0.000647158 -0.001356302 0.000130157 7 1 0.000008247 0.000597021 0.000305975 8 1 -0.000017566 -0.000509050 -0.000676290 9 1 0.000167578 -0.000144982 0.000216287 10 1 -0.000092782 0.000375931 -0.000025626 11 1 0.000039431 0.000371636 -0.000241891 12 1 -0.000278678 -0.000220287 0.000070504 13 1 -0.000263181 0.000966756 0.000206439 14 1 0.000132885 -0.000662304 -0.000015267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371207 RMS 0.000748824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002540922 RMS 0.000467947 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.28D-04 DEPred=-1.31D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.1686D+00 2.4830D-01 Trust test= 9.84D-01 RLast= 8.28D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00496 0.01192 0.01374 0.01751 0.01996 Eigenvalues --- 0.02415 0.03017 0.03689 0.04292 0.04805 Eigenvalues --- 0.05769 0.10211 0.11037 0.11054 0.11678 Eigenvalues --- 0.12384 0.12492 0.13153 0.14713 0.18674 Eigenvalues --- 0.19330 0.20915 0.29543 0.30937 0.31077 Eigenvalues --- 0.32376 0.33185 0.33322 0.33386 0.33627 Eigenvalues --- 0.36420 0.41164 0.44558 0.47416 0.55425 Eigenvalues --- 0.61642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.87334352D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50470 -0.28209 -0.36914 0.14652 Iteration 1 RMS(Cart)= 0.01108782 RMS(Int)= 0.00008047 Iteration 2 RMS(Cart)= 0.00007959 RMS(Int)= 0.00003896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91926 -0.00004 -0.00164 -0.00169 -0.00335 2.91591 R2 2.85546 0.00042 0.00215 0.00132 0.00350 2.85896 R3 2.08412 0.00009 -0.00011 0.00037 0.00026 2.08437 R4 2.07150 0.00039 -0.00160 0.00161 0.00001 2.07151 R5 2.85721 0.00000 0.00048 0.00003 0.00048 2.85769 R6 2.07269 0.00009 -0.00001 -0.00018 -0.00018 2.07251 R7 2.08533 -0.00036 -0.00058 0.00006 -0.00053 2.08480 R8 2.53236 0.00254 0.00100 0.00103 0.00200 2.53436 R9 2.05589 0.00020 0.00043 -0.00039 0.00004 2.05592 R10 2.77348 -0.00037 -0.00031 0.00124 0.00094 2.77442 R11 2.05479 0.00027 0.00028 -0.00001 0.00027 2.05506 R12 2.53263 0.00221 0.00177 0.00002 0.00182 2.53445 R13 2.05470 0.00032 0.00036 0.00006 0.00042 2.05512 R14 2.05540 0.00026 0.00010 0.00010 0.00020 2.05560 A1 1.97511 -0.00017 0.00042 -0.00263 -0.00212 1.97300 A2 1.91205 0.00005 -0.00555 -0.00055 -0.00618 1.90588 A3 1.91558 -0.00010 0.00192 0.00262 0.00457 1.92016 A4 1.89145 -0.00002 -0.00257 0.00337 0.00075 1.89220 A5 1.92367 0.00019 0.00142 0.00019 0.00166 1.92533 A6 1.84098 0.00007 0.00445 -0.00304 0.00139 1.84237 A7 1.96975 0.00044 -0.00164 -0.00011 -0.00173 1.96802 A8 1.90901 -0.00025 -0.00215 0.00056 -0.00158 1.90743 A9 1.92240 -0.00004 0.00411 0.00029 0.00442 1.92681 A10 1.91732 0.00008 0.00213 0.00246 0.00453 1.92185 A11 1.89931 -0.00035 -0.00307 -0.00165 -0.00468 1.89463 A12 1.84169 0.00010 0.00080 -0.00165 -0.00086 1.84083 A13 2.11814 -0.00010 0.00057 -0.00428 -0.00371 2.11444 A14 2.05952 -0.00004 -0.00082 0.00271 0.00190 2.06142 A15 2.10415 0.00013 0.00012 0.00139 0.00152 2.10567 A16 2.11114 -0.00021 -0.00069 0.00052 -0.00014 2.11101 A17 2.10252 0.00037 -0.00016 0.00099 0.00082 2.10334 A18 2.06921 -0.00017 0.00078 -0.00147 -0.00071 2.06851 A19 2.11092 -0.00034 -0.00026 0.00024 0.00014 2.11106 A20 2.06773 0.00000 -0.00124 0.00016 -0.00107 2.06666 A21 2.10451 0.00034 0.00131 -0.00041 0.00090 2.10541 A22 2.11139 0.00032 -0.00144 -0.00207 -0.00338 2.10800 A23 2.06426 -0.00038 0.00015 0.00130 0.00138 2.06564 A24 2.10536 0.00008 0.00127 0.00088 0.00209 2.10745 D1 0.61884 0.00016 0.00404 0.01570 0.01976 0.63859 D2 2.75886 0.00039 0.00399 0.01919 0.02324 2.78211 D3 -1.50773 0.00034 0.00606 0.01769 0.02380 -1.48394 D4 -1.49387 0.00028 0.01106 0.01355 0.02459 -1.46929 D5 0.64615 0.00050 0.01101 0.01704 0.02807 0.67422 D6 2.66274 0.00045 0.01308 0.01554 0.02862 2.69137 D7 2.77568 0.00022 0.00784 0.01604 0.02385 2.79953 D8 -1.36748 0.00044 0.00780 0.01954 0.02734 -1.34014 D9 0.64912 0.00040 0.00986 0.01804 0.02789 0.67700 D10 -0.46449 0.00017 -0.00068 -0.00652 -0.00721 -0.47171 D11 2.74760 -0.00002 -0.00053 -0.00827 -0.00882 2.73879 D12 1.65982 0.00010 -0.00935 -0.00656 -0.01589 1.64393 D13 -1.41127 -0.00009 -0.00921 -0.00830 -0.01750 -1.42876 D14 -2.61689 0.00028 -0.00473 -0.00819 -0.01291 -2.62980 D15 0.59521 0.00009 -0.00458 -0.00994 -0.01452 0.58069 D16 -0.42273 -0.00034 -0.00382 -0.01522 -0.01902 -0.44175 D17 2.77487 -0.00016 -0.00197 -0.01157 -0.01352 2.76135 D18 -2.55811 -0.00039 -0.00145 -0.01765 -0.01907 -2.57718 D19 0.63950 -0.00021 0.00040 -0.01400 -0.01358 0.62592 D20 1.71680 -0.00036 -0.00180 -0.01610 -0.01790 1.69890 D21 -1.36878 -0.00017 0.00005 -0.01246 -0.01240 -1.38118 D22 0.01202 0.00007 0.00001 0.00551 0.00556 0.01758 D23 -3.10250 0.00017 0.00265 0.00378 0.00648 -3.09602 D24 3.09618 -0.00012 -0.00191 0.00181 -0.00007 3.09611 D25 -0.01834 -0.00002 0.00073 0.00008 0.00085 -0.01749 D26 0.19697 0.00010 0.00379 0.00392 0.00775 0.20472 D27 -2.95234 0.00009 0.00131 0.00290 0.00423 -2.94811 D28 -2.97120 0.00001 0.00118 0.00565 0.00687 -2.96432 D29 0.16268 -0.00001 -0.00130 0.00463 0.00335 0.16604 D30 0.05395 -0.00029 -0.00375 -0.00288 -0.00659 0.04736 D31 3.12338 -0.00011 -0.00391 -0.00108 -0.00499 3.11839 D32 -3.07977 -0.00027 -0.00119 -0.00184 -0.00298 -3.08275 D33 -0.01034 -0.00010 -0.00135 -0.00004 -0.00138 -0.01172 Item Value Threshold Converged? Maximum Force 0.002541 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.039582 0.001800 NO RMS Displacement 0.011097 0.001200 NO Predicted change in Energy=-4.908497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708711 -0.413251 -0.394427 2 6 0 0.799495 -0.388035 -0.719438 3 6 0 1.473492 0.888961 -0.270179 4 6 0 0.779645 2.028440 -0.133104 5 6 0 -0.664563 2.069157 -0.394067 6 6 0 -1.370082 0.938849 -0.546992 7 1 0 -0.850164 -0.755067 0.644693 8 1 0 1.284863 -1.254512 -0.254200 9 1 0 2.550423 0.873537 -0.116510 10 1 0 1.282323 2.950368 0.149725 11 1 0 -1.153074 3.039157 -0.450268 12 1 0 -2.443671 0.972330 -0.718868 13 1 0 0.961131 -0.507429 -1.804213 14 1 0 -1.215021 -1.157326 -1.020245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543034 0.000000 3 C 2.544249 1.512226 0.000000 4 C 2.871470 2.486671 1.341128 0.000000 5 C 2.482800 2.878737 2.445299 1.468160 0.000000 6 C 1.512898 2.549005 2.857451 2.445371 1.341171 7 H 1.103003 2.171852 2.989849 3.318005 3.014915 8 H 2.168345 1.096727 2.151816 3.323805 3.855723 9 H 3.514969 2.240722 1.087949 2.114174 3.441319 10 H 3.946423 3.483319 2.112407 1.087488 2.205133 11 H 3.481335 3.953559 3.399209 2.203984 1.087521 12 H 2.243921 3.516919 3.943657 3.442129 2.115124 13 H 2.187405 1.103231 2.136745 3.042396 3.357110 14 H 1.096196 2.177284 3.460923 3.861970 3.332461 6 7 8 9 10 6 C 0.000000 7 H 2.135364 0.000000 8 H 3.456196 2.369767 0.000000 9 H 3.944609 3.846527 2.479756 0.000000 10 H 3.401012 4.303806 4.224237 2.447894 0.000000 11 H 2.113703 3.960660 4.941414 4.303161 2.509788 12 H 1.087775 2.717068 4.367689 5.031259 4.306985 13 H 3.017761 3.056020 1.750849 2.698380 3.984646 14 H 2.154521 1.751271 2.616427 4.372608 4.947596 11 12 13 14 11 H 0.000000 12 H 2.451440 0.000000 13 H 4.345262 3.867860 0.000000 14 H 4.235467 2.477063 2.402626 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130609 -0.844490 -0.207320 2 6 0 -1.264822 0.636523 0.204433 3 6 0 -0.004295 1.431583 -0.052040 4 6 0 1.195948 0.834668 -0.093708 5 6 0 1.324150 -0.616689 0.086902 6 6 0 0.244877 -1.412575 0.065038 7 1 0 -1.340391 -0.941560 -1.285831 8 1 0 -2.109829 1.086204 -0.330879 9 1 0 -0.089718 2.512234 -0.144386 10 1 0 2.099996 1.421912 -0.236789 11 1 0 2.318075 -1.034672 0.228694 12 1 0 0.345856 -2.489772 0.177749 13 1 0 -1.518561 0.716487 1.275105 14 1 0 -1.896928 -1.444950 0.296513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0422912 5.0214505 2.6466952 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2086410183 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000664 -0.000272 -0.004659 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418663944 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654766 0.000196439 0.000203134 2 6 0.000705714 -0.000071730 -0.000066073 3 6 0.000324417 -0.001620313 0.000275127 4 6 -0.001135453 0.001103756 -0.000194031 5 6 0.001024182 0.001245214 0.000052893 6 6 0.000399496 -0.001501319 0.000146046 7 1 -0.000415591 0.000595540 0.000255010 8 1 0.000210185 -0.000314987 -0.000469789 9 1 0.000090572 -0.000081503 0.000210480 10 1 -0.000100601 0.000242742 0.000037205 11 1 0.000003456 0.000196004 -0.000186192 12 1 -0.000115027 -0.000126468 0.000015222 13 1 -0.000702531 0.000694298 -0.000126262 14 1 0.000365947 -0.000557672 -0.000152770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620313 RMS 0.000578448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511313 RMS 0.000343531 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -1.01D-04 DEPred=-4.91D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.1686D+00 2.8357D-01 Trust test= 2.05D+00 RLast= 9.45D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00277 0.00866 0.01233 0.01725 0.01876 Eigenvalues --- 0.02415 0.02665 0.03685 0.04436 0.04867 Eigenvalues --- 0.05889 0.10352 0.11015 0.11059 0.11736 Eigenvalues --- 0.12382 0.12469 0.13208 0.16913 0.18602 Eigenvalues --- 0.20434 0.21836 0.29465 0.30961 0.31290 Eigenvalues --- 0.32552 0.33206 0.33277 0.33338 0.33622 Eigenvalues --- 0.36903 0.41736 0.44157 0.48030 0.55242 Eigenvalues --- 0.58731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.57730141D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.87153 -1.95034 0.04873 0.02414 0.00593 Iteration 1 RMS(Cart)= 0.03018015 RMS(Int)= 0.00050769 Iteration 2 RMS(Cart)= 0.00057217 RMS(Int)= 0.00013897 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91591 0.00019 -0.00587 -0.00101 -0.00700 2.90891 R2 2.85896 -0.00055 0.00625 -0.00131 0.00494 2.86390 R3 2.08437 0.00011 0.00048 0.00048 0.00096 2.08533 R4 2.07151 0.00030 0.00025 -0.00093 -0.00067 2.07084 R5 2.85769 -0.00013 0.00076 0.00026 0.00094 2.85863 R6 2.07251 0.00014 -0.00039 0.00023 -0.00016 2.07236 R7 2.08480 -0.00005 -0.00097 0.00068 -0.00029 2.08451 R8 2.53436 0.00151 0.00376 -0.00037 0.00341 2.53778 R9 2.05592 0.00012 0.00006 0.00004 0.00010 2.05603 R10 2.77442 -0.00071 0.00174 -0.00079 0.00105 2.77547 R11 2.05506 0.00017 0.00050 -0.00002 0.00048 2.05554 R12 2.53445 0.00124 0.00331 0.00007 0.00348 2.53792 R13 2.05512 0.00018 0.00078 -0.00014 0.00064 2.05576 R14 2.05560 0.00011 0.00041 -0.00027 0.00013 2.05573 A1 1.97300 -0.00025 -0.00397 -0.00364 -0.00812 1.96487 A2 1.90588 0.00054 -0.00992 0.00143 -0.00846 1.89741 A3 1.92016 -0.00040 0.00751 -0.00153 0.00622 1.92638 A4 1.89220 -0.00029 0.00195 -0.00272 -0.00072 1.89148 A5 1.92533 0.00038 0.00245 0.00415 0.00676 1.93208 A6 1.84237 0.00005 0.00212 0.00271 0.00478 1.84715 A7 1.96802 0.00007 -0.00311 -0.00443 -0.00814 1.95988 A8 1.90743 0.00011 -0.00282 0.00102 -0.00156 1.90587 A9 1.92681 -0.00041 0.00757 -0.00282 0.00483 1.93165 A10 1.92185 -0.00005 0.00863 0.00161 0.01043 1.93228 A11 1.89463 0.00014 -0.00869 0.00283 -0.00565 1.88898 A12 1.84083 0.00014 -0.00140 0.00225 0.00079 1.84162 A13 2.11444 0.00006 -0.00701 -0.00066 -0.00807 2.10637 A14 2.06142 -0.00005 0.00364 0.00156 0.00536 2.06678 A15 2.10567 -0.00002 0.00282 -0.00087 0.00211 2.10778 A16 2.11101 -0.00020 -0.00020 -0.00095 -0.00135 2.10966 A17 2.10334 0.00031 0.00164 0.00035 0.00209 2.10544 A18 2.06851 -0.00011 -0.00147 0.00065 -0.00072 2.06779 A19 2.11106 -0.00033 0.00015 -0.00176 -0.00174 2.10932 A20 2.06666 0.00011 -0.00184 0.00124 -0.00055 2.06611 A21 2.10541 0.00023 0.00162 0.00053 0.00219 2.10761 A22 2.10800 0.00052 -0.00587 -0.00047 -0.00656 2.10145 A23 2.06564 -0.00040 0.00222 0.00122 0.00355 2.06919 A24 2.10745 -0.00012 0.00384 -0.00083 0.00312 2.11057 D1 0.63859 0.00017 0.03607 0.01993 0.05601 0.69460 D2 2.78211 0.00023 0.04299 0.01969 0.06267 2.84477 D3 -1.48394 0.00024 0.04396 0.02140 0.06545 -1.41849 D4 -1.46929 0.00033 0.04321 0.02478 0.06799 -1.40130 D5 0.67422 0.00039 0.05013 0.02454 0.07465 0.74887 D6 2.69137 0.00039 0.05109 0.02625 0.07743 2.76880 D7 2.79953 0.00019 0.04210 0.02156 0.06363 2.86316 D8 -1.34014 0.00025 0.04902 0.02132 0.07028 -1.26986 D9 0.67700 0.00025 0.04999 0.02303 0.07306 0.75007 D10 -0.47171 -0.00014 -0.01147 -0.01484 -0.02617 -0.49788 D11 2.73879 -0.00022 -0.01476 -0.01347 -0.02816 2.71063 D12 1.64393 0.00018 -0.02523 -0.01728 -0.04249 1.60144 D13 -1.42876 0.00010 -0.02852 -0.01592 -0.04447 -1.47324 D14 -2.62980 0.00028 -0.02028 -0.01333 -0.03348 -2.66329 D15 0.58069 0.00020 -0.02357 -0.01197 -0.03546 0.54523 D16 -0.44175 -0.00020 -0.03621 -0.01414 -0.05029 -0.49204 D17 2.76135 -0.00004 -0.02566 -0.01461 -0.04026 2.72110 D18 -2.57718 -0.00035 -0.03671 -0.01354 -0.05013 -2.62731 D19 0.62592 -0.00019 -0.02616 -0.01400 -0.04009 0.58583 D20 1.69890 -0.00057 -0.03486 -0.01868 -0.05352 1.64539 D21 -1.38118 -0.00041 -0.02432 -0.01914 -0.04348 -1.42466 D22 0.01758 -0.00003 0.01154 0.00070 0.01220 0.02978 D23 -3.09602 0.00010 0.01250 -0.00154 0.01090 -3.08512 D24 3.09611 -0.00020 0.00074 0.00125 0.00203 3.09814 D25 -0.01749 -0.00006 0.00170 -0.00098 0.00073 -0.01676 D26 0.20472 0.00012 0.01452 0.00677 0.02121 0.22592 D27 -2.94811 0.00018 0.00705 0.00686 0.01390 -2.93421 D28 -2.96432 -0.00001 0.01362 0.00896 0.02252 -2.94181 D29 0.16604 0.00005 0.00616 0.00905 0.01522 0.18125 D30 0.04736 -0.00003 -0.01395 0.00110 -0.01283 0.03453 D31 3.11839 0.00004 -0.01065 -0.00022 -0.01079 3.10760 D32 -3.08275 -0.00009 -0.00630 0.00099 -0.00533 -3.08809 D33 -0.01172 -0.00002 -0.00301 -0.00032 -0.00330 -0.01502 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.109290 0.001800 NO RMS Displacement 0.030273 0.001200 NO Predicted change in Energy=-1.156320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704029 -0.414306 -0.381561 2 6 0 0.793996 -0.383579 -0.734428 3 6 0 1.471121 0.880577 -0.253030 4 6 0 0.777395 2.023217 -0.124231 5 6 0 -0.662372 2.067225 -0.411042 6 6 0 -1.370731 0.935457 -0.555976 7 1 0 -0.813264 -0.722638 0.672353 8 1 0 1.282237 -1.270051 -0.312034 9 1 0 2.544906 0.858770 -0.079084 10 1 0 1.275646 2.943764 0.171618 11 1 0 -1.145202 3.039184 -0.485962 12 1 0 -2.442926 0.966296 -0.737228 13 1 0 0.938756 -0.458613 -1.825387 14 1 0 -1.219446 -1.180123 -0.972101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539331 0.000000 3 C 2.534664 1.512724 0.000000 4 C 2.863975 2.482998 1.342933 0.000000 5 C 2.482056 2.869151 2.446404 1.468716 0.000000 6 C 1.515510 2.541209 2.858480 2.446236 1.343011 7 H 1.103510 2.162702 2.940246 3.271767 2.996640 8 H 2.163882 1.096644 2.159713 3.337027 3.863770 9 H 3.502541 2.244681 1.088002 2.117090 3.443428 10 H 3.937227 3.481970 2.115485 1.087745 2.205386 11 H 3.483119 3.941767 3.399850 2.204408 1.087860 12 H 2.248626 3.507112 3.944814 3.444316 2.118682 13 H 2.187542 1.103076 2.132874 3.013212 3.308148 14 H 1.095841 2.178283 3.464491 3.868803 3.342213 6 7 8 9 10 6 C 0.000000 7 H 2.137485 0.000000 8 H 3.458614 2.379033 0.000000 9 H 3.945316 3.787190 2.486057 0.000000 10 H 3.400883 4.249327 4.241486 2.453788 0.000000 11 H 2.116939 3.950086 4.948960 4.305421 2.510382 12 H 1.087844 2.737739 4.365646 5.032214 4.308614 13 H 2.981370 3.062350 1.751184 2.713814 3.959507 14 H 2.161417 1.754567 2.588859 4.373203 4.953788 11 12 13 14 11 H 0.000000 12 H 2.458472 0.000000 13 H 4.286201 3.827561 0.000000 14 H 4.247869 2.481769 2.430331 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119811 -0.849563 -0.223505 2 6 0 -1.266485 0.615449 0.225676 3 6 0 -0.024787 1.430566 -0.060860 4 6 0 1.184161 0.847130 -0.099806 5 6 0 1.328830 -0.601072 0.097450 6 6 0 0.258153 -1.411138 0.063929 7 1 0 -1.298560 -0.906046 -1.310977 8 1 0 -2.142153 1.057131 -0.264990 9 1 0 -0.126192 2.508611 -0.167087 10 1 0 2.081841 1.441780 -0.253912 11 1 0 2.326941 -1.004429 0.254029 12 1 0 0.367543 -2.487382 0.178551 13 1 0 -1.474482 0.672158 1.307479 14 1 0 -1.895307 -1.470050 0.239603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0469613 5.0263752 2.6590799 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3191869071 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001878 -0.000543 -0.005608 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418809234 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242700 0.001879972 0.000982158 2 6 0.001546283 -0.000400898 -0.000114303 3 6 -0.000449889 -0.000446022 0.000133173 4 6 -0.000717870 0.000012868 -0.000455573 5 6 0.000516246 0.000111694 0.000294403 6 6 0.001658772 -0.001460496 0.000016548 7 1 -0.000899989 0.000291362 0.000027304 8 1 0.000644807 0.000165420 -0.000097942 9 1 -0.000046921 -0.000012783 0.000144611 10 1 -0.000081224 0.000005307 0.000098950 11 1 -0.000067360 -0.000095209 -0.000041243 12 1 0.000064668 0.000027908 -0.000097884 13 1 -0.001276041 0.000253763 -0.000453284 14 1 0.000351218 -0.000332886 -0.000436918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879972 RMS 0.000668006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874382 RMS 0.000426673 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -1.45D-04 DEPred=-1.16D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 2.1686D+00 7.6640D-01 Trust test= 1.26D+00 RLast= 2.55D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00230 0.00783 0.01241 0.01721 0.01868 Eigenvalues --- 0.02419 0.02653 0.03692 0.04483 0.04890 Eigenvalues --- 0.05953 0.10325 0.11050 0.11089 0.11718 Eigenvalues --- 0.12377 0.12453 0.13183 0.17538 0.18414 Eigenvalues --- 0.20011 0.22520 0.29484 0.30939 0.31330 Eigenvalues --- 0.32483 0.33195 0.33256 0.33327 0.33618 Eigenvalues --- 0.36934 0.41685 0.43433 0.48122 0.54904 Eigenvalues --- 0.65391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.20665808D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30884 -3.64027 2.06336 0.10329 0.16478 Iteration 1 RMS(Cart)= 0.01482886 RMS(Int)= 0.00017388 Iteration 2 RMS(Cart)= 0.00015799 RMS(Int)= 0.00009674 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90891 0.00068 0.00035 0.00007 0.00047 2.90938 R2 2.86390 -0.00187 -0.00283 -0.00090 -0.00373 2.86016 R3 2.08533 0.00003 0.00064 -0.00030 0.00034 2.08567 R4 2.07084 0.00030 0.00006 0.00107 0.00113 2.07197 R5 2.85863 -0.00038 -0.00057 0.00020 -0.00034 2.85830 R6 2.07236 0.00012 0.00007 -0.00028 -0.00020 2.07215 R7 2.08451 0.00026 0.00089 -0.00047 0.00042 2.08493 R8 2.53778 0.00000 -0.00050 0.00158 0.00109 2.53886 R9 2.05603 -0.00002 -0.00004 -0.00013 -0.00017 2.05585 R10 2.77547 -0.00099 -0.00104 -0.00035 -0.00142 2.77405 R11 2.05554 -0.00001 0.00000 0.00005 0.00005 2.05559 R12 2.53792 -0.00034 -0.00028 0.00090 0.00057 2.53849 R13 2.05576 -0.00005 -0.00014 0.00003 -0.00011 2.05565 R14 2.05573 -0.00005 -0.00014 0.00028 0.00014 2.05586 A1 1.96487 -0.00029 -0.00666 -0.00054 -0.00678 1.95809 A2 1.89741 0.00104 0.00840 -0.00014 0.00827 1.90569 A3 1.92638 -0.00060 -0.00565 0.00115 -0.00466 1.92172 A4 1.89148 -0.00049 -0.00129 0.00219 0.00100 1.89249 A5 1.93208 0.00041 0.00366 -0.00135 0.00226 1.93434 A6 1.84715 -0.00005 0.00200 -0.00131 0.00063 1.84778 A7 1.95988 -0.00028 -0.00463 0.00048 -0.00387 1.95601 A8 1.90587 0.00074 0.00273 0.00467 0.00728 1.91315 A9 1.93165 -0.00098 -0.00764 -0.00438 -0.01205 1.91960 A10 1.93228 -0.00038 0.00331 -0.00064 0.00263 1.93492 A11 1.88898 0.00072 0.00322 -0.00073 0.00220 1.89118 A12 1.84162 0.00020 0.00354 0.00048 0.00404 1.84566 A13 2.10637 0.00006 -0.00236 -0.00170 -0.00386 2.10251 A14 2.06678 0.00001 0.00297 0.00043 0.00334 2.07012 A15 2.10778 -0.00008 -0.00077 0.00142 0.00059 2.10837 A16 2.10966 -0.00012 -0.00139 -0.00003 -0.00131 2.10835 A17 2.10544 0.00013 0.00142 -0.00025 0.00112 2.10655 A18 2.06779 -0.00001 0.00011 0.00023 0.00029 2.06808 A19 2.10932 -0.00011 -0.00259 0.00104 -0.00146 2.10786 A20 2.06611 0.00017 0.00228 -0.00036 0.00188 2.06799 A21 2.10761 -0.00006 0.00022 -0.00064 -0.00045 2.10716 A22 2.10145 0.00057 0.00175 -0.00196 -0.00012 2.10132 A23 2.06919 -0.00027 -0.00009 0.00145 0.00131 2.07050 A24 2.11057 -0.00031 -0.00166 0.00053 -0.00118 2.10940 D1 0.69460 0.00013 0.02153 0.00467 0.02613 0.72074 D2 2.84477 -0.00002 0.02465 0.00753 0.03208 2.87686 D3 -1.41849 0.00010 0.02616 0.00836 0.03433 -1.38416 D4 -1.40130 0.00022 0.02113 0.00236 0.02360 -1.37770 D5 0.74887 0.00007 0.02425 0.00523 0.02955 0.77842 D6 2.76880 0.00019 0.02577 0.00605 0.03179 2.80059 D7 2.86316 0.00001 0.01728 0.00338 0.02069 2.88385 D8 -1.26986 -0.00014 0.02040 0.00624 0.02664 -1.24322 D9 0.75007 -0.00002 0.02191 0.00707 0.02888 0.77895 D10 -0.49788 -0.00051 -0.00858 -0.00611 -0.01478 -0.51266 D11 2.71063 -0.00042 -0.00867 -0.00626 -0.01495 2.69568 D12 1.60144 0.00028 -0.00284 -0.00515 -0.00801 1.59342 D13 -1.47324 0.00037 -0.00294 -0.00529 -0.00819 -1.48142 D14 -2.66329 0.00017 0.00086 -0.00620 -0.00543 -2.66872 D15 0.54523 0.00026 0.00077 -0.00635 -0.00560 0.53962 D16 -0.49204 0.00017 -0.02242 0.00075 -0.02178 -0.51382 D17 2.72110 0.00024 -0.02121 -0.00168 -0.02291 2.69818 D18 -2.62731 -0.00031 -0.02510 -0.00516 -0.03036 -2.65767 D19 0.58583 -0.00024 -0.02388 -0.00758 -0.03149 0.55434 D20 1.64539 -0.00075 -0.03285 -0.00497 -0.03792 1.60747 D21 -1.42466 -0.00068 -0.03163 -0.00739 -0.03905 -1.46371 D22 0.02978 -0.00023 0.00758 -0.00385 0.00373 0.03350 D23 -3.08512 -0.00004 0.00047 -0.00140 -0.00087 -3.08599 D24 3.09814 -0.00030 0.00648 -0.00141 0.00499 3.10313 D25 -0.01676 -0.00011 -0.00063 0.00103 0.00040 -0.01636 D26 0.22592 0.00012 0.00789 0.00179 0.00980 0.23572 D27 -2.93421 0.00028 0.00411 0.00404 0.00822 -2.92598 D28 -2.94181 -0.00006 0.01487 -0.00061 0.01431 -2.92750 D29 0.18125 0.00010 0.01109 0.00163 0.01273 0.19399 D30 0.03453 0.00038 -0.00631 0.00344 -0.00281 0.03172 D31 3.10760 0.00029 -0.00614 0.00362 -0.00253 3.10506 D32 -3.08809 0.00021 -0.00244 0.00114 -0.00122 -3.08931 D33 -0.01502 0.00012 -0.00227 0.00132 -0.00095 -0.01597 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.055014 0.001800 NO RMS Displacement 0.014856 0.001200 NO Predicted change in Energy=-1.863832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702021 -0.414364 -0.371068 2 6 0 0.792590 -0.381209 -0.738963 3 6 0 1.471359 0.877543 -0.246410 4 6 0 0.777650 2.021317 -0.121648 5 6 0 -0.659137 2.065272 -0.419350 6 6 0 -1.367014 0.932192 -0.559094 7 1 0 -0.808778 -0.711648 0.686457 8 1 0 1.289506 -1.274074 -0.341146 9 1 0 2.542930 0.852801 -0.060200 10 1 0 1.272868 2.940733 0.182783 11 1 0 -1.141691 3.036377 -0.505440 12 1 0 -2.438275 0.962960 -0.746218 13 1 0 0.912556 -0.434762 -1.834409 14 1 0 -1.216456 -1.187958 -0.953383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539580 0.000000 3 C 2.531431 1.512545 0.000000 4 C 2.860800 2.480611 1.343509 0.000000 5 C 2.480477 2.862679 2.445326 1.467963 0.000000 6 C 1.513534 2.534022 2.856067 2.444818 1.343313 7 H 1.103692 2.169192 2.931688 3.261731 2.992739 8 H 2.169372 1.096537 2.161366 3.342122 3.867112 9 H 3.497435 2.246595 1.087911 2.117880 3.442718 10 H 3.932380 3.480744 2.116686 1.087771 2.204912 11 H 3.481233 3.933938 3.399366 2.204884 1.087803 12 H 2.247741 3.499333 3.942377 3.442729 2.118317 13 H 2.179137 1.103295 2.134513 2.997344 3.274566 14 H 1.096440 2.175565 3.462723 3.868810 3.343546 6 7 8 9 10 6 C 0.000000 7 H 2.136642 0.000000 8 H 3.460089 2.403141 0.000000 9 H 3.942444 3.773453 2.484673 0.000000 10 H 3.399058 4.234008 4.247279 2.455923 0.000000 11 H 2.116895 3.947043 4.951535 4.306120 2.512547 12 H 1.087916 2.740827 4.366321 5.029429 4.306647 13 H 2.948123 3.065032 1.753958 2.731987 3.948779 14 H 2.161751 1.755605 2.581104 4.369835 4.953150 11 12 13 14 11 H 0.000000 12 H 2.457267 0.000000 13 H 4.246751 3.790232 0.000000 14 H 4.248676 2.482380 2.424088 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166152 -0.780069 -0.233275 2 6 0 -1.225073 0.685451 0.234790 3 6 0 0.057591 1.429417 -0.063672 4 6 0 1.230862 0.775996 -0.102274 5 6 0 1.289368 -0.676497 0.102073 6 6 0 0.172260 -1.421519 0.063334 7 1 0 -1.338544 -0.820136 -1.322684 8 1 0 -2.083630 1.185736 -0.228878 9 1 0 0.017903 2.510400 -0.179651 10 1 0 2.161524 1.314959 -0.265465 11 1 0 2.260282 -1.138595 0.266710 12 1 0 0.217819 -2.502101 0.180931 13 1 0 -1.405802 0.726951 1.322391 14 1 0 -1.982687 -1.353889 0.220798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0490892 5.0361539 2.6676362 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4468606078 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.000891 -0.000376 0.029318 Ang= -3.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418895237 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542110 0.000594613 0.000478619 2 6 0.000602049 -0.000298899 -0.000040260 3 6 -0.000519391 0.000086365 0.000025758 4 6 -0.000164747 -0.000221216 -0.000196369 5 6 0.000223495 -0.000089548 0.000147080 6 6 0.000760170 -0.000546287 -0.000097946 7 1 -0.000356399 0.000183636 -0.000010412 8 1 0.000292550 0.000155624 0.000020575 9 1 -0.000023651 -0.000016575 0.000043801 10 1 -0.000007251 -0.000017529 0.000032215 11 1 -0.000011623 -0.000034290 0.000028972 12 1 0.000061462 0.000010734 -0.000038393 13 1 -0.000519884 0.000147315 -0.000252984 14 1 0.000205331 0.000046056 -0.000140654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760170 RMS 0.000284134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821075 RMS 0.000196045 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -8.60D-05 DEPred=-1.86D-05 R= 4.61D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.1686D+00 3.6547D-01 Trust test= 4.61D+00 RLast= 1.22D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00238 0.00729 0.01236 0.01722 0.01879 Eigenvalues --- 0.02413 0.02678 0.03627 0.04341 0.04872 Eigenvalues --- 0.05370 0.10249 0.10510 0.11048 0.11699 Eigenvalues --- 0.11858 0.12449 0.12493 0.13243 0.18266 Eigenvalues --- 0.18995 0.20770 0.29666 0.30684 0.31005 Eigenvalues --- 0.32063 0.33133 0.33252 0.33313 0.33615 Eigenvalues --- 0.35533 0.40492 0.42632 0.47270 0.54653 Eigenvalues --- 0.58160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.43195590D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49703 -0.24395 -0.93999 0.72253 -0.03562 Iteration 1 RMS(Cart)= 0.00840968 RMS(Int)= 0.00005600 Iteration 2 RMS(Cart)= 0.00005105 RMS(Int)= 0.00003070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90938 0.00020 0.00069 -0.00039 0.00032 2.90971 R2 2.86016 -0.00082 -0.00288 0.00018 -0.00272 2.85744 R3 2.08567 -0.00003 0.00023 -0.00025 -0.00002 2.08565 R4 2.07197 -0.00005 0.00032 -0.00041 -0.00009 2.07188 R5 2.85830 -0.00023 -0.00027 -0.00014 -0.00039 2.85791 R6 2.07215 0.00001 0.00000 -0.00028 -0.00028 2.07187 R7 2.08493 0.00019 0.00046 0.00019 0.00065 2.08558 R8 2.53886 -0.00037 -0.00001 -0.00043 -0.00043 2.53843 R9 2.05585 -0.00002 -0.00008 0.00003 -0.00005 2.05581 R10 2.77405 -0.00050 -0.00113 -0.00006 -0.00119 2.77285 R11 2.05559 -0.00001 -0.00003 0.00002 -0.00001 2.05558 R12 2.53849 -0.00025 -0.00006 0.00007 0.00000 2.53849 R13 2.05565 -0.00003 -0.00016 0.00007 -0.00009 2.05556 R14 2.05586 -0.00005 -0.00003 -0.00002 -0.00004 2.05582 A1 1.95809 -0.00016 -0.00417 -0.00043 -0.00454 1.95355 A2 1.90569 0.00046 0.00556 -0.00006 0.00551 1.91119 A3 1.92172 -0.00023 -0.00349 0.00048 -0.00307 1.91865 A4 1.89249 -0.00022 -0.00052 0.00070 0.00018 1.89267 A5 1.93434 0.00016 0.00210 -0.00097 0.00108 1.93542 A6 1.84778 0.00001 0.00099 0.00035 0.00134 1.84912 A7 1.95601 -0.00017 -0.00252 -0.00027 -0.00273 1.95328 A8 1.91315 0.00036 0.00434 0.00061 0.00492 1.91807 A9 1.91960 -0.00038 -0.00781 0.00025 -0.00756 1.91203 A10 1.93492 -0.00019 0.00083 -0.00058 0.00023 1.93515 A11 1.89118 0.00028 0.00262 -0.00085 0.00163 1.89281 A12 1.84566 0.00011 0.00275 0.00090 0.00367 1.84933 A13 2.10251 0.00014 -0.00142 0.00016 -0.00119 2.10132 A14 2.07012 -0.00006 0.00168 -0.00056 0.00111 2.07123 A15 2.10837 -0.00008 -0.00018 0.00038 0.00018 2.10855 A16 2.10835 -0.00008 -0.00098 -0.00030 -0.00124 2.10711 A17 2.10655 0.00004 0.00056 -0.00001 0.00052 2.10707 A18 2.06808 0.00004 0.00049 0.00028 0.00075 2.06883 A19 2.10786 -0.00003 -0.00116 0.00019 -0.00096 2.10690 A20 2.06799 0.00004 0.00143 -0.00036 0.00107 2.06906 A21 2.10716 -0.00001 -0.00029 0.00017 -0.00012 2.10704 A22 2.10132 0.00022 0.00067 -0.00055 0.00011 2.10143 A23 2.07050 -0.00011 0.00061 0.00009 0.00071 2.07121 A24 2.10940 -0.00012 -0.00131 0.00038 -0.00093 2.10847 D1 0.72074 0.00005 0.01331 0.00183 0.01511 0.73585 D2 2.87686 -0.00006 0.01575 0.00134 0.01706 2.89392 D3 -1.38416 0.00006 0.01715 0.00292 0.01998 -1.36417 D4 -1.37770 0.00011 0.01280 0.00127 0.01409 -1.36361 D5 0.77842 0.00001 0.01525 0.00078 0.01604 0.79446 D6 2.80059 0.00012 0.01664 0.00236 0.01896 2.81955 D7 2.88385 -0.00004 0.01039 0.00062 0.01104 2.89489 D8 -1.24322 -0.00014 0.01284 0.00012 0.01299 -1.23023 D9 0.77895 -0.00002 0.01423 0.00171 0.01591 0.79486 D10 -0.51266 -0.00026 -0.00897 -0.00256 -0.01157 -0.52423 D11 2.69568 -0.00018 -0.00845 -0.00123 -0.00971 2.68597 D12 1.59342 0.00007 -0.00499 -0.00243 -0.00743 1.58600 D13 -1.48142 0.00015 -0.00447 -0.00110 -0.00556 -1.48699 D14 -2.66872 0.00005 -0.00292 -0.00215 -0.00510 -2.67382 D15 0.53962 0.00012 -0.00241 -0.00082 -0.00324 0.53639 D16 -0.51382 0.00007 -0.01025 -0.00023 -0.01050 -0.52432 D17 2.69818 0.00010 -0.01202 -0.00012 -0.01214 2.68604 D18 -2.65767 -0.00013 -0.01466 -0.00041 -0.01509 -2.67276 D19 0.55434 -0.00010 -0.01643 -0.00029 -0.01673 0.53761 D20 1.60747 -0.00032 -0.01987 -0.00068 -0.02060 1.58688 D21 -1.46371 -0.00029 -0.02164 -0.00056 -0.02223 -1.48594 D22 0.03350 -0.00012 0.00108 -0.00090 0.00018 0.03368 D23 -3.08599 -0.00002 -0.00208 0.00058 -0.00148 -3.08747 D24 3.10313 -0.00014 0.00297 -0.00106 0.00189 3.10502 D25 -0.01636 -0.00005 -0.00019 0.00042 0.00022 -0.01614 D26 0.23572 0.00005 0.00462 0.00024 0.00490 0.24061 D27 -2.92598 0.00012 0.00461 0.00010 0.00472 -2.92126 D28 -2.92750 -0.00003 0.00772 -0.00121 0.00652 -2.92098 D29 0.19399 0.00003 0.00771 -0.00135 0.00635 0.20034 D30 0.03172 0.00020 0.00019 0.00157 0.00177 0.03349 D31 3.10506 0.00012 -0.00026 0.00020 -0.00007 3.10499 D32 -3.08931 0.00014 0.00019 0.00172 0.00193 -3.08738 D33 -0.01597 0.00006 -0.00026 0.00035 0.00009 -0.01588 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.030360 0.001800 NO RMS Displacement 0.008419 0.001200 NO Predicted change in Energy=-1.766795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700867 -0.414403 -0.364833 2 6 0 0.791671 -0.380118 -0.741640 3 6 0 1.470839 0.876036 -0.243664 4 6 0 0.777653 2.019929 -0.119567 5 6 0 -0.657232 2.063805 -0.423276 6 6 0 -1.364169 0.930035 -0.562168 7 1 0 -0.806798 -0.703796 0.694951 8 1 0 1.294434 -1.275038 -0.356395 9 1 0 2.541294 0.849524 -0.051526 10 1 0 1.271571 2.938304 0.190051 11 1 0 -1.139842 3.034359 -0.514503 12 1 0 -2.434614 0.960839 -0.753772 13 1 0 0.896490 -0.422080 -1.839490 14 1 0 -1.214343 -1.192217 -0.942260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539750 0.000000 3 C 2.529076 1.512340 0.000000 4 C 2.858698 2.479394 1.343279 0.000000 5 C 2.479281 2.858921 2.443715 1.467331 0.000000 6 C 1.512093 2.529102 2.853355 2.443597 1.343311 7 H 1.103681 2.173399 2.926517 3.254629 2.988715 8 H 2.173014 1.096388 2.161237 3.343644 3.867989 9 H 3.493892 2.247100 1.087885 2.117760 3.441402 10 H 3.929256 3.479982 2.116782 1.087764 2.204813 11 H 3.479808 3.929501 3.398142 2.204956 1.087755 12 H 2.246874 3.493884 3.939539 3.441300 2.117745 13 H 2.173988 1.103640 2.135800 2.989259 3.255663 14 H 1.096391 2.173440 3.460622 3.868172 3.343859 6 7 8 9 10 6 C 0.000000 7 H 2.135513 0.000000 8 H 3.460182 2.418020 0.000000 9 H 3.939528 3.765601 2.482210 0.000000 10 H 3.397955 4.223676 4.248691 2.456331 0.000000 11 H 2.116783 3.943032 4.951929 4.305649 2.514067 12 H 1.087894 2.742188 4.366103 5.026450 4.305458 13 H 2.927516 3.066586 1.756550 2.742111 3.943590 14 H 2.161220 1.756448 2.577607 4.366569 4.952080 11 12 13 14 11 H 0.000000 12 H 2.456251 0.000000 13 H 4.224832 3.766630 0.000000 14 H 4.248820 2.481983 2.419452 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193796 -0.733846 -0.239515 2 6 0 -1.196648 0.729441 0.239666 3 6 0 0.111159 1.425460 -0.064256 4 6 0 1.258808 0.728526 -0.104031 5 6 0 1.261536 -0.723965 0.104115 6 6 0 0.116352 -1.424996 0.064208 7 1 0 -1.360234 -0.764757 -1.330136 8 1 0 -2.039380 1.267680 -0.209966 9 1 0 0.111356 2.506657 -0.184700 10 1 0 2.208694 1.231105 -0.272439 11 1 0 2.213193 -1.223223 0.272342 12 1 0 0.120481 -2.506199 0.184612 13 1 0 -1.363747 0.760657 1.330136 14 1 0 -2.034832 -1.275641 0.209027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0539750 5.0413994 2.6736361 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5551015236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.000533 -0.000106 0.018986 Ang= -2.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911692 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073461 -0.000123960 0.000060367 2 6 -0.000010386 -0.000051654 0.000021334 3 6 -0.000047810 -0.000076447 -0.000037452 4 6 -0.000065157 0.000074531 0.000000471 5 6 0.000053957 -0.000011709 0.000023772 6 6 -0.000019202 0.000038915 -0.000036848 7 1 -0.000024556 0.000037701 -0.000008471 8 1 0.000052416 0.000034214 -0.000010273 9 1 -0.000002189 -0.000004832 -0.000001882 10 1 0.000006612 0.000000146 -0.000005584 11 1 0.000009715 0.000005723 0.000003275 12 1 0.000002934 -0.000003364 0.000002935 13 1 -0.000008160 0.000034355 0.000006293 14 1 -0.000021636 0.000046382 -0.000017937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123960 RMS 0.000039172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069101 RMS 0.000021320 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -1.65D-05 DEPred=-1.77D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.1686D+00 2.0437D-01 Trust test= 9.31D-01 RLast= 6.81D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00229 0.00729 0.01233 0.01722 0.01874 Eigenvalues --- 0.02406 0.02665 0.03578 0.04222 0.04769 Eigenvalues --- 0.05179 0.09977 0.10330 0.11045 0.11696 Eigenvalues --- 0.11780 0.12409 0.12462 0.13200 0.18276 Eigenvalues --- 0.18996 0.20548 0.29531 0.30717 0.30994 Eigenvalues --- 0.32088 0.33131 0.33254 0.33309 0.33613 Eigenvalues --- 0.35436 0.40480 0.42569 0.47263 0.54457 Eigenvalues --- 0.55768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.87681104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15827 -0.19120 -0.02266 0.19359 -0.13799 Iteration 1 RMS(Cart)= 0.00057392 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 0.00000 -0.00004 -0.00004 -0.00008 2.90963 R2 2.85744 0.00005 -0.00010 0.00025 0.00016 2.85760 R3 2.08565 -0.00002 -0.00003 -0.00003 -0.00006 2.08559 R4 2.07188 -0.00001 -0.00001 -0.00002 -0.00003 2.07185 R5 2.85791 -0.00005 -0.00004 -0.00005 -0.00009 2.85782 R6 2.07187 -0.00001 -0.00005 0.00002 -0.00004 2.07184 R7 2.08558 -0.00001 0.00003 -0.00001 0.00003 2.08560 R8 2.53843 0.00004 -0.00002 0.00012 0.00010 2.53853 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05580 R10 2.77285 -0.00007 -0.00007 -0.00010 -0.00017 2.77268 R11 2.05558 0.00000 0.00001 -0.00002 -0.00001 2.05556 R12 2.53849 0.00001 0.00004 -0.00002 0.00002 2.53851 R13 2.05556 0.00000 0.00001 -0.00001 0.00001 2.05556 R14 2.05582 0.00000 0.00001 -0.00002 -0.00002 2.05581 A1 1.95355 -0.00002 -0.00034 -0.00006 -0.00041 1.95314 A2 1.91119 0.00004 0.00022 0.00022 0.00044 1.91163 A3 1.91865 0.00002 -0.00005 0.00008 0.00005 1.91870 A4 1.89267 -0.00002 0.00014 -0.00026 -0.00012 1.89255 A5 1.93542 -0.00002 -0.00005 -0.00026 -0.00030 1.93512 A6 1.84912 0.00001 0.00012 0.00029 0.00041 1.84953 A7 1.95328 -0.00001 -0.00009 -0.00003 -0.00014 1.95314 A8 1.91807 0.00005 0.00041 0.00025 0.00067 1.91874 A9 1.91203 0.00000 -0.00046 0.00007 -0.00039 1.91164 A10 1.93515 -0.00003 0.00000 -0.00006 -0.00006 1.93508 A11 1.89281 -0.00001 -0.00015 -0.00012 -0.00025 1.89256 A12 1.84933 0.00000 0.00029 -0.00011 0.00018 1.84950 A13 2.10132 0.00004 -0.00012 0.00022 0.00008 2.10140 A14 2.07123 -0.00003 0.00003 -0.00008 -0.00005 2.07118 A15 2.10855 -0.00002 0.00010 -0.00014 -0.00003 2.10852 A16 2.10711 -0.00002 -0.00010 -0.00012 -0.00023 2.10688 A17 2.10707 0.00001 0.00004 -0.00002 0.00003 2.10710 A18 2.06883 0.00002 0.00005 0.00014 0.00020 2.06902 A19 2.10690 0.00000 0.00001 -0.00001 0.00000 2.10690 A20 2.06906 -0.00001 -0.00001 -0.00003 -0.00003 2.06903 A21 2.10704 0.00001 0.00000 0.00004 0.00004 2.10708 A22 2.10143 0.00001 -0.00008 0.00014 0.00006 2.10149 A23 2.07121 -0.00001 0.00006 -0.00012 -0.00006 2.07116 A24 2.10847 0.00000 0.00001 -0.00002 -0.00001 2.10845 D1 0.73585 -0.00001 0.00114 -0.00026 0.00089 0.73674 D2 2.89392 -0.00001 0.00137 -0.00018 0.00119 2.89511 D3 -1.36417 0.00002 0.00168 -0.00013 0.00156 -1.36261 D4 -1.36361 0.00001 0.00107 -0.00004 0.00102 -1.36259 D5 0.79446 0.00000 0.00129 0.00004 0.00132 0.79578 D6 2.81955 0.00003 0.00160 0.00009 0.00169 2.82124 D7 2.89489 -0.00003 0.00082 -0.00057 0.00025 2.89513 D8 -1.23023 -0.00004 0.00104 -0.00049 0.00055 -1.22968 D9 0.79486 -0.00001 0.00135 -0.00044 0.00092 0.79578 D10 -0.52423 -0.00002 -0.00088 0.00020 -0.00068 -0.52491 D11 2.68597 -0.00001 -0.00069 0.00017 -0.00052 2.68546 D12 1.58600 0.00000 -0.00074 0.00026 -0.00048 1.58552 D13 -1.48699 0.00001 -0.00055 0.00024 -0.00031 -1.48730 D14 -2.67382 -0.00001 -0.00055 0.00032 -0.00022 -2.67404 D15 0.53639 0.00000 -0.00036 0.00030 -0.00006 0.53633 D16 -0.52432 0.00000 -0.00077 -0.00001 -0.00078 -0.52510 D17 2.68604 0.00001 -0.00079 0.00008 -0.00072 2.68532 D18 -2.67276 -0.00003 -0.00123 -0.00027 -0.00150 -2.67426 D19 0.53761 -0.00003 -0.00125 -0.00019 -0.00144 0.53617 D20 1.58688 -0.00001 -0.00151 -0.00003 -0.00153 1.58535 D21 -1.48594 -0.00001 -0.00153 0.00005 -0.00147 -1.48741 D22 0.03368 -0.00001 0.00000 0.00015 0.00015 0.03383 D23 -3.08747 0.00000 0.00008 0.00012 0.00020 -3.08727 D24 3.10502 -0.00002 0.00001 0.00007 0.00008 3.10510 D25 -0.01614 -0.00001 0.00010 0.00004 0.00013 -0.01600 D26 0.24061 0.00000 0.00034 -0.00015 0.00019 0.24080 D27 -2.92126 0.00001 0.00029 0.00000 0.00029 -2.92097 D28 -2.92098 -0.00001 0.00026 -0.00012 0.00014 -2.92084 D29 0.20034 0.00000 0.00020 0.00003 0.00024 0.20057 D30 0.03349 0.00001 0.00018 -0.00005 0.00013 0.03362 D31 3.10499 0.00000 -0.00002 -0.00003 -0.00004 3.10495 D32 -3.08738 0.00001 0.00023 -0.00020 0.00003 -3.08735 D33 -0.01588 0.00000 0.00004 -0.00018 -0.00014 -0.01602 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002137 0.001800 NO RMS Displacement 0.000574 0.001200 YES Predicted change in Energy=-1.259097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700785 -0.414610 -0.364374 2 6 0 0.791578 -0.380135 -0.741687 3 6 0 1.470676 0.875874 -0.243393 4 6 0 0.777620 2.019924 -0.119426 5 6 0 -0.657098 2.063706 -0.423503 6 6 0 -1.363981 0.929882 -0.562334 7 1 0 -0.806758 -0.703356 0.695547 8 1 0 1.295067 -1.275089 -0.357526 9 1 0 2.541069 0.849202 -0.050940 10 1 0 1.271596 2.938236 0.190263 11 1 0 -1.139649 3.034253 -0.515155 12 1 0 -2.434374 0.960637 -0.754188 13 1 0 0.895556 -0.420986 -1.839672 14 1 0 -1.214429 -1.192359 -0.941706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539707 0.000000 3 C 2.528879 1.512293 0.000000 4 C 2.858782 2.479453 1.343333 0.000000 5 C 2.479406 2.858716 2.443523 1.467241 0.000000 6 C 1.512176 2.528783 2.853054 2.443525 1.343321 7 H 1.103648 2.173659 2.926138 3.254334 2.988528 8 H 2.173452 1.096369 2.161136 3.343884 3.868185 9 H 3.493576 2.247024 1.087883 2.117790 3.441235 10 H 3.929311 3.480019 2.116844 1.087758 2.204853 11 H 3.479942 3.929249 3.397977 2.204855 1.087758 12 H 2.246907 3.493507 3.939227 3.441208 2.117739 13 H 2.173671 1.103654 2.135584 2.988511 3.254222 14 H 1.096374 2.173426 3.460494 3.868225 3.343817 6 7 8 9 10 6 C 0.000000 7 H 2.135469 0.000000 8 H 3.460402 2.419403 0.000000 9 H 3.939219 3.765053 2.481759 0.000000 10 H 3.397964 4.223276 4.248852 2.456381 0.000000 11 H 2.116820 3.942884 4.952083 4.305535 2.514148 12 H 1.087885 2.742214 4.366296 5.026132 4.305473 13 H 2.926080 3.066748 1.756661 2.742380 3.942895 14 H 2.161064 1.756678 2.577921 4.366371 4.952120 11 12 13 14 11 H 0.000000 12 H 2.456284 0.000000 13 H 4.223160 3.765048 0.000000 14 H 4.248740 2.481698 2.419379 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196049 -0.730216 -0.239908 2 6 0 -1.194439 0.732809 0.239941 3 6 0 0.115270 1.424975 -0.064355 4 6 0 1.261009 0.724800 -0.104148 5 6 0 1.259359 -0.727570 0.104209 6 6 0 0.112075 -1.425177 0.064261 7 1 0 -1.362011 -0.760566 -1.330583 8 1 0 -2.035781 1.274217 -0.208440 9 1 0 0.118503 2.506141 -0.185016 10 1 0 2.212296 1.224675 -0.272656 11 1 0 2.209507 -1.229606 0.272724 12 1 0 0.112965 -2.506364 0.184794 13 1 0 -1.360270 0.763532 1.330632 14 1 0 -2.038558 -1.269754 0.208549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546182 5.0412195 2.6739580 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5601111109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 -0.000019 0.001470 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911857 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058210 -0.000052661 0.000007283 2 6 -0.000022226 -0.000010695 -0.000002781 3 6 -0.000016113 -0.000006984 -0.000010337 4 6 -0.000007436 -0.000007513 -0.000003906 5 6 0.000016495 0.000006347 0.000007945 6 6 -0.000025269 0.000029376 -0.000012760 7 1 -0.000007382 0.000001648 -0.000002893 8 1 0.000014812 0.000014075 0.000001483 9 1 0.000001778 0.000000520 -0.000003125 10 1 0.000001058 0.000001504 -0.000001290 11 1 -0.000000280 0.000001156 0.000002981 12 1 -0.000002803 -0.000000491 0.000001536 13 1 0.000005746 0.000007518 0.000009661 14 1 -0.000016591 0.000016199 0.000006203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058210 RMS 0.000015958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041329 RMS 0.000007938 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.65D-07 DEPred=-1.26D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.94D-03 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00226 0.00743 0.01232 0.01721 0.01870 Eigenvalues --- 0.02390 0.02671 0.03582 0.04252 0.04574 Eigenvalues --- 0.05093 0.09332 0.10354 0.10853 0.11274 Eigenvalues --- 0.11776 0.12184 0.12472 0.12742 0.18250 Eigenvalues --- 0.18995 0.20435 0.29500 0.30612 0.31017 Eigenvalues --- 0.31999 0.33138 0.33225 0.33312 0.33613 Eigenvalues --- 0.35621 0.40847 0.41344 0.46249 0.54520 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.06471514D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34898 -0.35449 -0.00911 0.01037 0.00425 Iteration 1 RMS(Cart)= 0.00019086 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90963 -0.00001 -0.00001 -0.00004 -0.00004 2.90958 R2 2.85760 0.00004 0.00010 0.00006 0.00016 2.85776 R3 2.08559 0.00000 -0.00003 0.00001 -0.00002 2.08557 R4 2.07185 -0.00001 -0.00002 0.00001 -0.00002 2.07183 R5 2.85782 -0.00002 -0.00003 0.00000 -0.00003 2.85779 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.08560 -0.00001 0.00000 -0.00003 -0.00003 2.08557 R8 2.53853 -0.00001 0.00001 -0.00003 -0.00003 2.53851 R9 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R10 2.77268 -0.00001 -0.00004 -0.00001 -0.00004 2.77264 R11 2.05556 0.00000 -0.00001 0.00001 0.00000 2.05557 R12 2.53851 0.00001 -0.00002 0.00003 0.00002 2.53853 R13 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 -0.00001 0.00001 0.00000 2.05581 A1 1.95314 0.00000 0.00001 0.00000 0.00002 1.95316 A2 1.91163 0.00001 0.00004 0.00007 0.00010 1.91173 A3 1.91870 0.00002 0.00008 0.00009 0.00017 1.91887 A4 1.89255 0.00000 -0.00006 0.00001 -0.00005 1.89250 A5 1.93512 -0.00001 -0.00017 -0.00005 -0.00023 1.93489 A6 1.84953 0.00000 0.00011 -0.00012 -0.00001 1.84952 A7 1.95314 0.00000 0.00006 -0.00001 0.00005 1.95319 A8 1.91874 0.00001 0.00011 0.00004 0.00014 1.91889 A9 1.91164 0.00001 0.00006 0.00001 0.00007 1.91171 A10 1.93508 -0.00001 -0.00011 -0.00008 -0.00019 1.93489 A11 1.89256 -0.00001 -0.00010 0.00001 -0.00009 1.89247 A12 1.84950 0.00000 -0.00002 0.00003 0.00001 1.84952 A13 2.10140 0.00001 0.00012 -0.00002 0.00011 2.10151 A14 2.07118 -0.00001 -0.00010 0.00002 -0.00008 2.07110 A15 2.10852 -0.00001 -0.00003 0.00000 -0.00003 2.10849 A16 2.10688 0.00000 -0.00005 0.00004 0.00000 2.10688 A17 2.10710 0.00000 -0.00002 0.00001 -0.00001 2.10709 A18 2.06902 0.00000 0.00006 -0.00005 0.00001 2.06903 A19 2.10690 0.00000 0.00003 -0.00003 0.00000 2.10690 A20 2.06903 0.00000 -0.00004 0.00004 -0.00001 2.06902 A21 2.10708 0.00000 0.00001 -0.00001 0.00000 2.10708 A22 2.10149 -0.00001 0.00005 -0.00003 0.00002 2.10152 A23 2.07116 0.00000 -0.00006 0.00001 -0.00005 2.07111 A24 2.10845 0.00000 0.00000 0.00002 0.00002 2.10847 D1 0.73674 0.00000 -0.00039 0.00008 -0.00031 0.73643 D2 2.89511 -0.00001 -0.00041 0.00000 -0.00042 2.89470 D3 -1.36261 0.00000 -0.00035 0.00007 -0.00028 -1.36289 D4 -1.36259 0.00000 -0.00036 0.00003 -0.00033 -1.36292 D5 0.79578 0.00000 -0.00038 -0.00006 -0.00044 0.79535 D6 2.82124 0.00001 -0.00031 0.00001 -0.00030 2.82094 D7 2.89513 -0.00001 -0.00055 0.00008 -0.00047 2.89467 D8 -1.22968 -0.00001 -0.00057 -0.00001 -0.00057 -1.23025 D9 0.79578 0.00000 -0.00050 0.00006 -0.00043 0.79535 D10 -0.52491 0.00000 0.00015 -0.00006 0.00009 -0.52482 D11 2.68546 0.00000 0.00021 -0.00007 0.00014 2.68560 D12 1.58552 0.00000 0.00017 0.00003 0.00020 1.58572 D13 -1.48730 0.00001 0.00023 0.00002 0.00025 -1.48705 D14 -2.67404 -0.00001 0.00017 -0.00014 0.00003 -2.67401 D15 0.53633 -0.00001 0.00023 -0.00015 0.00008 0.53640 D16 -0.52510 0.00000 0.00032 -0.00005 0.00027 -0.52484 D17 2.68532 0.00000 0.00032 -0.00006 0.00027 2.68559 D18 -2.67426 -0.00001 0.00022 -0.00003 0.00019 -2.67407 D19 0.53617 -0.00001 0.00022 -0.00004 0.00018 0.53635 D20 1.58535 0.00000 0.00036 -0.00003 0.00033 1.58568 D21 -1.48741 0.00000 0.00037 -0.00004 0.00033 -1.48708 D22 0.03383 0.00000 -0.00006 -0.00001 -0.00006 0.03377 D23 -3.08727 0.00000 0.00004 -0.00004 0.00000 -3.08727 D24 3.10510 0.00000 -0.00006 0.00000 -0.00006 3.10504 D25 -0.01600 0.00000 0.00004 -0.00004 0.00000 -0.01600 D26 0.24080 0.00000 -0.00019 0.00003 -0.00017 0.24064 D27 -2.92097 0.00000 -0.00011 0.00001 -0.00009 -2.92106 D28 -2.92084 0.00000 -0.00029 0.00006 -0.00023 -2.92107 D29 0.20057 0.00000 -0.00020 0.00005 -0.00015 0.20042 D30 0.03362 0.00000 0.00013 0.00001 0.00014 0.03376 D31 3.10495 0.00000 0.00007 0.00002 0.00009 3.10504 D32 -3.08735 0.00000 0.00004 0.00002 0.00006 -3.08729 D33 -0.01602 0.00000 -0.00002 0.00003 0.00001 -0.01601 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.473902D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5122 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5283 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9335 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.435 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.8742 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9067 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9359 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5289 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8721 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4356 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9688 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4014 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6696 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8094 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7154 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7281 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5464 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7164 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5465 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7269 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4067 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6685 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.2122 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8778 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -78.0718 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -78.0707 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 45.595 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 161.6453 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 165.8789 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -70.4555 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 45.5948 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.0752 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8653 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 90.8435 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -85.216 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -153.2112 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 30.7293 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.0863 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8577 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.2238 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7201 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 90.8337 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -85.2224 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9383 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8878 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9092 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.9169 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.797 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3593 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3517 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.492 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9261 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.9006 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8923 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.9178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700785 -0.414610 -0.364374 2 6 0 0.791578 -0.380135 -0.741687 3 6 0 1.470676 0.875874 -0.243393 4 6 0 0.777620 2.019924 -0.119426 5 6 0 -0.657098 2.063706 -0.423503 6 6 0 -1.363981 0.929882 -0.562334 7 1 0 -0.806758 -0.703356 0.695547 8 1 0 1.295067 -1.275089 -0.357526 9 1 0 2.541069 0.849202 -0.050940 10 1 0 1.271596 2.938236 0.190263 11 1 0 -1.139649 3.034253 -0.515155 12 1 0 -2.434374 0.960637 -0.754188 13 1 0 0.895556 -0.420986 -1.839672 14 1 0 -1.214429 -1.192359 -0.941706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539707 0.000000 3 C 2.528879 1.512293 0.000000 4 C 2.858782 2.479453 1.343333 0.000000 5 C 2.479406 2.858716 2.443523 1.467241 0.000000 6 C 1.512176 2.528783 2.853054 2.443525 1.343321 7 H 1.103648 2.173659 2.926138 3.254334 2.988528 8 H 2.173452 1.096369 2.161136 3.343884 3.868185 9 H 3.493576 2.247024 1.087883 2.117790 3.441235 10 H 3.929311 3.480019 2.116844 1.087758 2.204853 11 H 3.479942 3.929249 3.397977 2.204855 1.087758 12 H 2.246907 3.493507 3.939227 3.441208 2.117739 13 H 2.173671 1.103654 2.135584 2.988511 3.254222 14 H 1.096374 2.173426 3.460494 3.868225 3.343817 6 7 8 9 10 6 C 0.000000 7 H 2.135469 0.000000 8 H 3.460402 2.419403 0.000000 9 H 3.939219 3.765053 2.481759 0.000000 10 H 3.397964 4.223276 4.248852 2.456381 0.000000 11 H 2.116820 3.942884 4.952083 4.305535 2.514148 12 H 1.087885 2.742214 4.366296 5.026132 4.305473 13 H 2.926080 3.066748 1.756661 2.742380 3.942895 14 H 2.161064 1.756678 2.577921 4.366371 4.952120 11 12 13 14 11 H 0.000000 12 H 2.456284 0.000000 13 H 4.223160 3.765048 0.000000 14 H 4.248740 2.481698 2.419379 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196049 -0.730216 -0.239908 2 6 0 -1.194439 0.732809 0.239941 3 6 0 0.115270 1.424975 -0.064355 4 6 0 1.261009 0.724800 -0.104148 5 6 0 1.259359 -0.727570 0.104209 6 6 0 0.112075 -1.425177 0.064261 7 1 0 -1.362011 -0.760566 -1.330583 8 1 0 -2.035781 1.274217 -0.208440 9 1 0 0.118503 2.506141 -0.185016 10 1 0 2.212296 1.224675 -0.272656 11 1 0 2.209507 -1.229606 0.272724 12 1 0 0.112965 -2.506364 0.184794 13 1 0 -1.360270 0.763532 1.330632 14 1 0 -2.038558 -1.269754 0.208549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546182 5.0412195 2.6739580 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73434 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40957 -0.38581 -0.36471 -0.32814 -0.31319 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16857 0.17389 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23453 0.25637 0.26989 0.34214 0.40890 Alpha virt. eigenvalues -- 0.48238 0.48783 0.53097 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58618 0.60160 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72454 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91246 0.94335 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06331 1.06651 1.08627 1.16668 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38594 1.41101 1.50857 1.51743 Alpha virt. eigenvalues -- 1.57901 1.59847 1.70377 1.72757 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93358 1.94357 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18779 2.22661 Alpha virt. eigenvalues -- 2.23826 2.32795 2.38335 2.38942 2.52029 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60913 2.67931 2.69188 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09920 4.16098 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38661 4.60243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031089 0.372935 -0.028045 -0.027373 -0.035438 0.371978 2 C 0.372935 5.031090 0.371963 -0.035432 -0.027371 -0.028055 3 C -0.028045 0.371963 4.934207 0.665106 -0.032211 -0.039843 4 C -0.027373 -0.035432 0.665106 4.826572 0.435964 -0.032210 5 C -0.035438 -0.027371 -0.032211 0.435964 4.826560 0.665129 6 C 0.371978 -0.028055 -0.039843 -0.032210 0.665129 4.934151 7 H 0.359868 -0.036898 0.001471 0.003809 -0.007369 -0.041260 8 H -0.032913 0.364901 -0.029593 0.003141 0.000777 0.003799 9 H 0.003776 -0.051524 0.361439 -0.035833 0.005068 0.000277 10 H -0.000093 0.006481 -0.050021 0.361585 -0.047880 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361584 -0.050019 12 H -0.051535 0.003778 0.000277 0.005069 -0.035833 0.361440 13 H -0.036903 0.359881 -0.041256 -0.007368 0.003808 0.001470 14 H 0.364908 -0.032918 0.003799 0.000777 0.003141 -0.029595 7 8 9 10 11 12 1 C 0.359868 -0.032913 0.003776 -0.000093 0.006482 -0.051535 2 C -0.036898 0.364901 -0.051524 0.006481 -0.000093 0.003778 3 C 0.001471 -0.029593 0.361439 -0.050021 0.005827 0.000277 4 C 0.003809 0.003141 -0.035833 0.361585 -0.047882 0.005069 5 C -0.007369 0.000777 0.005068 -0.047880 0.361584 -0.035833 6 C -0.041260 0.003799 0.000277 0.005827 -0.050019 0.361440 7 H 0.606498 -0.006981 0.000035 0.000007 -0.000178 0.002542 8 H -0.006981 0.599613 -0.004160 -0.000148 0.000009 -0.000140 9 H 0.000035 -0.004160 0.600685 -0.008025 -0.000167 0.000013 10 H 0.000007 -0.000148 -0.008025 0.614974 -0.005102 -0.000167 11 H -0.000178 0.000009 -0.000167 -0.005102 0.614978 -0.008027 12 H 0.002542 -0.000140 0.000013 -0.000167 -0.008027 0.600702 13 H 0.006698 -0.037746 0.002542 -0.000178 0.000007 0.000035 14 H -0.037743 -0.000080 -0.000140 0.000009 -0.000148 -0.004162 13 14 1 C -0.036903 0.364908 2 C 0.359881 -0.032918 3 C -0.041256 0.003799 4 C -0.007368 0.000777 5 C 0.003808 0.003141 6 C 0.001470 -0.029595 7 H 0.006698 -0.037743 8 H -0.037746 -0.000080 9 H 0.002542 -0.000140 10 H -0.000178 0.000009 11 H 0.000007 -0.000148 12 H 0.000035 -0.004162 13 H 0.606492 -0.006981 14 H -0.006981 0.599605 Mulliken charges: 1 1 C -0.298735 2 C -0.298737 3 C -0.123119 4 C -0.115924 5 C -0.115929 6 C -0.123090 7 H 0.149501 8 H 0.139521 9 H 0.126014 10 H 0.122732 11 H 0.122729 12 H 0.126009 13 H 0.149499 14 H 0.139529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009705 2 C -0.009717 3 C 0.002895 4 C 0.006808 5 C 0.006800 6 C 0.002919 Electronic spatial extent (au): = 508.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0003 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2382 YY= -34.5697 ZZ= -38.5578 XY= -0.0003 XZ= -0.0005 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5504 YY= 1.2189 ZZ= -2.7692 XY= -0.0003 XZ= -0.0005 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8035 YYY= 0.0009 ZZZ= 0.0000 XYY= -0.2147 XXY= -0.0049 XXZ= -0.0011 XZZ= -2.6592 YZZ= 0.0027 YYZ= 0.0007 XYZ= -0.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8836 YYYY= -295.4538 ZZZZ= -60.8303 XXXY= -0.0028 XXXZ= -0.0102 YYYX= 0.0089 YYYZ= -4.1367 ZZZX= 0.0019 ZZZY= 1.8232 XXYY= -102.1035 XXZZ= -65.2241 YYZZ= -67.0445 XXYZ= -3.0004 YYXZ= 0.0018 ZZXY= -0.0029 N-N= 2.185601111109D+02 E-N=-9.769096461300D+02 KE= 2.310702739695D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C6H8|YC8512|28-Jan -2016|0||# opt=calcfc freq rb3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-0.7007846164,-0.4146100831 ,-0.3643741327|C,0.7915777022,-0.3801345151,-0.7416869458|C,1.47067576 99,0.8758743873,-0.2433927483|C,0.7776196391,2.0199241442,-0.119425529 1|C,-0.6570984469,2.0637057924,-0.4235029041|C,-1.3639810573,0.9298823 967,-0.5623339641|H,-0.8067582068,-0.7033557508,0.6955474739|H,1.29506 68373,-1.2750894941,-0.3575264696|H,2.5410686044,0.849201514,-0.050940 2619|H,1.2715962323,2.9382363537,0.1902633615|H,-1.1396491627,3.034253 2206,-0.5151548259|H,-2.4343737858,0.9606371651,-0.7541877089|H,0.8955 556098,-0.4209855578,-1.8396723625|H,-1.214428849,-1.1923594933,-0.941 7058127||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=5.495 e-009|RMSF=1.596e-005|Dipole=-0.0009337,-0.1475387,-0.017016|Quadrupol e=0.8517149,1.1118117,-1.9635265,-0.0551845,0.494542,0.3567545|PG=C01 [X(C6H8)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 7 minutes 25.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 22:44:06 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7007846164,-0.4146100831,-0.3643741327 C,0,0.7915777022,-0.3801345151,-0.7416869458 C,0,1.4706757699,0.8758743873,-0.2433927483 C,0,0.7776196391,2.0199241442,-0.1194255291 C,0,-0.6570984469,2.0637057924,-0.4235029041 C,0,-1.3639810573,0.9298823967,-0.5623339641 H,0,-0.8067582068,-0.7033557508,0.6955474739 H,0,1.2950668373,-1.2750894941,-0.3575264696 H,0,2.5410686044,0.849201514,-0.0509402619 H,0,1.2715962323,2.9382363537,0.1902633615 H,0,-1.1396491627,3.0342532206,-0.5151548259 H,0,-2.4343737858,0.9606371651,-0.7541877089 H,0,0.8955556098,-0.4209855578,-1.8396723625 H,0,-1.214428849,-1.1923594933,-0.9417058127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5122 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1037 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9067 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5283 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.9335 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.435 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.8742 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 105.9703 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9067 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.9359 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5289 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.8721 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.4356 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 105.9688 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4014 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 118.6696 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.8094 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7154 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.7281 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.5464 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7164 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.5465 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.7269 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4067 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.6685 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.8054 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 42.2122 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8778 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -78.0718 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -78.0707 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 45.595 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 161.6453 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 165.8789 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) -70.4555 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 45.5948 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -30.0752 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 153.8653 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) 90.8435 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) -85.216 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,5) -153.2112 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,12) 30.7293 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -30.0863 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 153.8577 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -153.2238 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 30.7201 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 90.8337 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,9) -85.2224 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 1.9383 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -176.8878 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 177.9092 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.9169 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 13.797 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -167.3593 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -167.3517 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 11.492 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 1.9261 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 177.9006 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -176.8923 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.9178 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 -0.700785 -0.414610 -0.364374 2 6 0 0.791578 -0.380135 -0.741687 3 6 0 1.470676 0.875874 -0.243393 4 6 0 0.777620 2.019924 -0.119426 5 6 0 -0.657098 2.063706 -0.423503 6 6 0 -1.363981 0.929882 -0.562334 7 1 0 -0.806758 -0.703356 0.695547 8 1 0 1.295067 -1.275089 -0.357526 9 1 0 2.541069 0.849202 -0.050940 10 1 0 1.271596 2.938236 0.190263 11 1 0 -1.139649 3.034253 -0.515155 12 1 0 -2.434374 0.960637 -0.754188 13 1 0 0.895556 -0.420986 -1.839672 14 1 0 -1.214429 -1.192359 -0.941706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539707 0.000000 3 C 2.528879 1.512293 0.000000 4 C 2.858782 2.479453 1.343333 0.000000 5 C 2.479406 2.858716 2.443523 1.467241 0.000000 6 C 1.512176 2.528783 2.853054 2.443525 1.343321 7 H 1.103648 2.173659 2.926138 3.254334 2.988528 8 H 2.173452 1.096369 2.161136 3.343884 3.868185 9 H 3.493576 2.247024 1.087883 2.117790 3.441235 10 H 3.929311 3.480019 2.116844 1.087758 2.204853 11 H 3.479942 3.929249 3.397977 2.204855 1.087758 12 H 2.246907 3.493507 3.939227 3.441208 2.117739 13 H 2.173671 1.103654 2.135584 2.988511 3.254222 14 H 1.096374 2.173426 3.460494 3.868225 3.343817 6 7 8 9 10 6 C 0.000000 7 H 2.135469 0.000000 8 H 3.460402 2.419403 0.000000 9 H 3.939219 3.765053 2.481759 0.000000 10 H 3.397964 4.223276 4.248852 2.456381 0.000000 11 H 2.116820 3.942884 4.952083 4.305535 2.514148 12 H 1.087885 2.742214 4.366296 5.026132 4.305473 13 H 2.926080 3.066748 1.756661 2.742380 3.942895 14 H 2.161064 1.756678 2.577921 4.366371 4.952120 11 12 13 14 11 H 0.000000 12 H 2.456284 0.000000 13 H 4.223160 3.765048 0.000000 14 H 4.248740 2.481698 2.419379 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196049 -0.730216 -0.239908 2 6 0 -1.194439 0.732809 0.239941 3 6 0 0.115270 1.424975 -0.064355 4 6 0 1.261009 0.724800 -0.104148 5 6 0 1.259359 -0.727570 0.104209 6 6 0 0.112075 -1.425177 0.064261 7 1 0 -1.362011 -0.760566 -1.330583 8 1 0 -2.035781 1.274217 -0.208440 9 1 0 0.118503 2.506141 -0.185016 10 1 0 2.212296 1.224675 -0.272656 11 1 0 2.209507 -1.229606 0.272724 12 1 0 0.112965 -2.506364 0.184794 13 1 0 -1.360270 0.763532 1.330632 14 1 0 -2.038558 -1.269754 0.208549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546182 5.0412195 2.6739580 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5601111109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Cyclohexadiene optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911857 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17875 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73434 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41428 Alpha occ. eigenvalues -- -0.40957 -0.38581 -0.36471 -0.32814 -0.31319 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16857 0.17389 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23453 0.25637 0.26989 0.34214 0.40890 Alpha virt. eigenvalues -- 0.48238 0.48783 0.53097 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58618 0.60160 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72454 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83398 0.85023 0.85168 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91246 0.94335 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06331 1.06651 1.08627 1.16668 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38594 1.41101 1.50857 1.51743 Alpha virt. eigenvalues -- 1.57901 1.59847 1.70377 1.72757 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93358 1.94357 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05497 2.18138 2.18779 2.22661 Alpha virt. eigenvalues -- 2.23826 2.32795 2.38335 2.38942 2.52029 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60913 2.67931 2.69188 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09920 4.16098 Alpha virt. eigenvalues -- 4.17206 4.37329 4.38661 4.60243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031089 0.372935 -0.028045 -0.027373 -0.035438 0.371978 2 C 0.372935 5.031090 0.371963 -0.035432 -0.027371 -0.028055 3 C -0.028045 0.371963 4.934206 0.665106 -0.032210 -0.039843 4 C -0.027373 -0.035432 0.665106 4.826572 0.435964 -0.032210 5 C -0.035438 -0.027371 -0.032210 0.435964 4.826559 0.665129 6 C 0.371978 -0.028055 -0.039843 -0.032210 0.665129 4.934152 7 H 0.359868 -0.036898 0.001471 0.003809 -0.007369 -0.041260 8 H -0.032913 0.364901 -0.029593 0.003141 0.000777 0.003799 9 H 0.003776 -0.051524 0.361439 -0.035833 0.005068 0.000277 10 H -0.000093 0.006481 -0.050021 0.361585 -0.047880 0.005827 11 H 0.006482 -0.000093 0.005827 -0.047882 0.361584 -0.050019 12 H -0.051535 0.003778 0.000277 0.005069 -0.035833 0.361440 13 H -0.036903 0.359881 -0.041256 -0.007368 0.003808 0.001470 14 H 0.364908 -0.032918 0.003799 0.000777 0.003141 -0.029595 7 8 9 10 11 12 1 C 0.359868 -0.032913 0.003776 -0.000093 0.006482 -0.051535 2 C -0.036898 0.364901 -0.051524 0.006481 -0.000093 0.003778 3 C 0.001471 -0.029593 0.361439 -0.050021 0.005827 0.000277 4 C 0.003809 0.003141 -0.035833 0.361585 -0.047882 0.005069 5 C -0.007369 0.000777 0.005068 -0.047880 0.361584 -0.035833 6 C -0.041260 0.003799 0.000277 0.005827 -0.050019 0.361440 7 H 0.606498 -0.006981 0.000035 0.000007 -0.000178 0.002542 8 H -0.006981 0.599613 -0.004160 -0.000148 0.000009 -0.000140 9 H 0.000035 -0.004160 0.600685 -0.008025 -0.000167 0.000013 10 H 0.000007 -0.000148 -0.008025 0.614974 -0.005102 -0.000167 11 H -0.000178 0.000009 -0.000167 -0.005102 0.614978 -0.008027 12 H 0.002542 -0.000140 0.000013 -0.000167 -0.008027 0.600702 13 H 0.006698 -0.037746 0.002542 -0.000178 0.000007 0.000035 14 H -0.037743 -0.000080 -0.000140 0.000009 -0.000148 -0.004162 13 14 1 C -0.036903 0.364908 2 C 0.359881 -0.032918 3 C -0.041256 0.003799 4 C -0.007368 0.000777 5 C 0.003808 0.003141 6 C 0.001470 -0.029595 7 H 0.006698 -0.037743 8 H -0.037746 -0.000080 9 H 0.002542 -0.000140 10 H -0.000178 0.000009 11 H 0.000007 -0.000148 12 H 0.000035 -0.004162 13 H 0.606492 -0.006981 14 H -0.006981 0.599605 Mulliken charges: 1 1 C -0.298735 2 C -0.298737 3 C -0.123118 4 C -0.115925 5 C -0.115928 6 C -0.123091 7 H 0.149501 8 H 0.139521 9 H 0.126014 10 H 0.122732 11 H 0.122729 12 H 0.126009 13 H 0.149499 14 H 0.139529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009705 2 C -0.009717 3 C 0.002896 4 C 0.006807 5 C 0.006801 6 C 0.002918 APT charges: 1 1 C 0.103910 2 C 0.103942 3 C -0.029428 4 C 0.000945 5 C 0.000919 6 C -0.029392 7 H -0.043331 8 H -0.031011 9 H -0.002462 10 H 0.001358 11 H 0.001357 12 H -0.002473 13 H -0.043337 14 H -0.030996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029583 2 C 0.029594 3 C -0.031889 4 C 0.002302 5 C 0.002275 6 C -0.031865 Electronic spatial extent (au): = 508.2469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0003 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2382 YY= -34.5697 ZZ= -38.5578 XY= -0.0003 XZ= -0.0005 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5504 YY= 1.2189 ZZ= -2.7692 XY= -0.0003 XZ= -0.0005 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8035 YYY= 0.0009 ZZZ= 0.0000 XYY= -0.2147 XXY= -0.0049 XXZ= -0.0011 XZZ= -2.6592 YZZ= 0.0027 YYZ= 0.0007 XYZ= -0.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8836 YYYY= -295.4538 ZZZZ= -60.8303 XXXY= -0.0028 XXXZ= -0.0102 YYYX= 0.0089 YYYZ= -4.1367 ZZZX= 0.0019 ZZZY= 1.8232 XXYY= -102.1035 XXZZ= -65.2241 YYZZ= -67.0445 XXYZ= -3.0004 YYXZ= 0.0018 ZZXY= -0.0029 N-N= 2.185601111109D+02 E-N=-9.769096442523D+02 KE= 2.310702733899D+02 Exact polarizability: 69.201 0.001 69.201 -0.001 -1.585 34.742 Approx polarizability: 104.993 0.001 105.296 0.000 -2.447 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5363 -7.7357 -4.8936 -0.0003 0.0004 0.0004 Low frequencies --- 189.1854 300.9876 480.9341 Diagonal vibrational polarizability: 0.9947315 1.1421461 3.9892971 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1854 300.9872 480.9341 Red. masses -- 1.7772 2.2137 2.7302 Frc consts -- 0.0375 0.1182 0.3721 IR Inten -- 0.5315 0.7634 5.2753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 2 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 3 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 4 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 5 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 6 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 7 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 8 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 9 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 10 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 11 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 12 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 13 1 -0.29 0.29 -0.18 0.34 -0.08 0.09 -0.30 0.33 0.03 14 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3775 572.5740 674.7296 Red. masses -- 2.1597 5.4062 1.2804 Frc consts -- 0.3432 1.0442 0.3434 IR Inten -- 0.2282 0.1704 51.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 2 6 -0.01 0.02 0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.03 0.00 0.15 0.00 0.34 0.01 0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 5 6 0.00 0.02 0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 7 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 8 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 9 1 0.01 -0.01 -0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 10 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 11 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 12 1 0.01 0.01 0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 13 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 14 1 0.13 -0.05 0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.2645 781.6783 858.7619 Red. masses -- 1.6611 1.4977 3.3426 Frc consts -- 0.5732 0.5392 1.4524 IR Inten -- 8.0406 0.7943 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 2 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 3 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 4 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 5 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 6 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 7 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 8 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 9 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 10 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 11 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 12 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 13 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 10 11 12 A A A Frequencies -- 938.2423 971.1539 972.5709 Red. masses -- 2.2685 2.7577 1.3134 Frc consts -- 1.1766 1.5324 0.7320 IR Inten -- 5.3747 0.6523 2.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 2 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 3 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 4 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 5 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 6 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 7 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 8 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 9 1 0.23 0.15 -0.05 -0.42 0.11 0.10 0.06 0.09 0.43 10 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.11 -0.51 11 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 12 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 13 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 14 1 0.33 -0.34 0.05 -0.11 0.19 0.02 -0.02 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6076 1053.4326 Red. masses -- 1.2516 3.2655 1.9999 Frc consts -- 0.7217 1.9728 1.3076 IR Inten -- 0.0433 2.6494 1.0975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 3 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 4 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 5 6 -0.01 0.02 0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 6 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 7 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 8 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 9 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 10 1 0.07 0.05 0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 11 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 12 1 -0.04 0.04 0.39 0.00 -0.14 0.21 0.02 0.04 0.14 13 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 14 1 0.01 0.03 0.02 0.26 0.18 0.26 -0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0488 1182.5647 1201.2104 Red. masses -- 1.7037 1.0322 1.1379 Frc consts -- 1.1666 0.8504 0.9674 IR Inten -- 2.0362 0.0084 4.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 2 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 3 6 0.05 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 4 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 7 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 8 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 9 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 10 1 0.15 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 11 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 12 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.38 0.47 0.00 14 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4594 1280.9127 1369.8383 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9335 5.0266 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 0.06 0.05 0.05 -0.07 0.00 2 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 -0.05 -0.07 0.00 3 6 0.04 -0.03 0.01 0.03 0.02 -0.03 -0.05 0.01 0.01 4 6 -0.02 0.03 0.01 -0.04 0.01 0.00 -0.02 0.04 -0.01 5 6 0.02 0.03 0.01 -0.04 -0.01 0.00 0.02 0.04 -0.01 6 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 0.05 0.01 0.01 7 1 -0.05 0.07 0.00 -0.10 0.37 0.06 -0.12 0.19 0.02 8 1 -0.05 -0.12 -0.02 0.27 0.42 0.00 0.23 0.39 0.03 9 1 0.53 -0.04 -0.08 0.20 0.02 0.00 0.33 0.00 -0.04 10 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 0.16 -0.30 0.03 11 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 -0.16 -0.30 0.03 12 1 -0.53 -0.04 -0.08 0.20 -0.02 0.00 -0.33 0.00 -0.04 13 1 0.06 0.07 0.00 -0.10 -0.37 -0.06 0.12 0.20 0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 -0.22 0.39 0.03 22 23 24 A A A Frequencies -- 1379.3970 1418.5519 1456.0318 Red. masses -- 1.5657 1.5852 1.6794 Frc consts -- 1.7553 1.8794 2.0977 IR Inten -- 2.7569 1.4596 0.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 4 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 5 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 7 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 8 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 9 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 10 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 11 1 0.06 0.08 -0.02 -0.22 -0.37 0.03 -0.28 -0.35 0.03 12 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 13 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0565 1510.5938 1659.4912 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4636 IR Inten -- 1.7443 2.1566 1.6157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 2 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 4 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.27 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 7 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 8 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 9 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 10 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 11 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 12 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 13 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.02 -0.01 14 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.3286 2979.8468 2991.0035 Red. masses -- 5.3625 1.0749 1.0699 Frc consts -- 9.3941 5.6234 5.6395 IR Inten -- 0.5243 14.8705 63.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 2 6 -0.04 0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 3 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.01 -0.01 0.10 0.01 0.69 0.09 0.01 0.68 8 1 -0.12 -0.03 0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 9 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.07 0.01 -0.01 0.10 -0.02 -0.70 -0.09 0.01 0.68 14 1 0.12 -0.03 0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6245 3075.9518 3166.1455 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0872 6.0542 6.4004 IR Inten -- 25.4693 41.8923 0.2021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.04 -0.03 0.02 0.00 0.00 0.00 2 6 -0.04 0.02 -0.03 -0.05 0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.04 0.01 0.16 -0.01 -0.01 -0.03 0.00 0.00 0.00 8 1 0.48 -0.31 0.26 0.58 -0.37 0.31 0.02 -0.01 0.01 9 1 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.42 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.05 13 1 -0.03 0.01 0.15 -0.02 0.01 0.06 0.00 0.00 0.00 14 1 -0.57 -0.36 0.31 0.49 0.32 -0.27 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2301 3187.7159 3197.0822 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4422 6.5645 6.6161 IR Inten -- 7.3291 58.2537 23.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 4 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 9 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 10 1 -0.36 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04798 357.99695 674.93253 X 0.99997 -0.00731 0.00000 Y 0.00731 0.99997 -0.00110 Z 0.00001 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24194 0.12833 Rotational constants (GHZ): 5.05462 5.04122 2.67396 Zero-point vibrational energy 322398.7 (Joules/Mol) 77.05515 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.05 691.96 747.27 823.81 (Kelvin) 970.78 1101.04 1124.66 1235.57 1349.92 1397.27 1399.31 1423.35 1456.91 1515.65 1551.07 1701.44 1728.27 1745.90 1842.95 1970.89 1984.64 2040.98 2094.90 2156.81 2173.40 2387.63 2480.92 4287.33 4303.38 4425.13 4425.60 4555.37 4565.56 4586.41 4599.88 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328095D-43 -43.484000 -100.125610 Total V=0 0.994834D+13 12.997751 29.928427 Vib (Bot) 0.110821D-55 -55.955379 -128.842022 Vib (Bot) 1 0.105822D+01 0.024576 0.056587 Vib (Bot) 2 0.631492D+00 -0.199632 -0.459670 Vib (Bot) 3 0.347475D+00 -0.459076 -1.057062 Vib (Bot) 4 0.310961D+00 -0.507294 -1.168089 Vib (Bot) 5 0.268112D+00 -0.571684 -1.316351 Vib (V=0) 0.336025D+01 0.526371 1.212015 Vib (V=0) 1 0.167040D+01 0.222820 0.513061 Vib (V=0) 2 0.130547D+01 0.115767 0.266563 Vib (V=0) 3 0.110888D+01 0.044886 0.103353 Vib (V=0) 4 0.108881D+01 0.036952 0.085085 Vib (V=0) 5 0.106735D+01 0.028306 0.065177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105143D+06 5.021780 11.563075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058282 -0.000052734 0.000007304 2 6 -0.000022172 -0.000010648 -0.000002752 3 6 -0.000016166 -0.000006923 -0.000010335 4 6 -0.000007429 -0.000007621 -0.000003929 5 6 0.000016584 0.000006412 0.000007970 6 6 -0.000025275 0.000029429 -0.000012770 7 1 -0.000007392 0.000001650 -0.000002889 8 1 0.000014793 0.000014081 0.000001475 9 1 0.000001741 0.000000520 -0.000003131 10 1 0.000001053 0.000001504 -0.000001291 11 1 -0.000000285 0.000001132 0.000002977 12 1 -0.000002856 -0.000000501 0.000001525 13 1 0.000005736 0.000007510 0.000009657 14 1 -0.000016613 0.000016189 0.000006189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058282 RMS 0.000015975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041395 RMS 0.000007948 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04124 0.04526 Eigenvalues --- 0.05234 0.07532 0.08054 0.09378 0.10156 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25966 0.27281 0.28427 Eigenvalues --- 0.31773 0.31909 0.32919 0.33640 0.33921 Eigenvalues --- 0.35731 0.35765 0.35866 0.35911 0.56514 Eigenvalues --- 0.57608 Angle between quadratic step and forces= 63.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016627 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90963 -0.00001 0.00000 -0.00007 -0.00007 2.90955 R2 2.85760 0.00004 0.00000 0.00019 0.00019 2.85779 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07185 -0.00001 0.00000 -0.00002 -0.00002 2.07183 R5 2.85782 -0.00002 0.00000 -0.00003 -0.00003 2.85779 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.08560 -0.00001 0.00000 -0.00003 -0.00003 2.08557 R8 2.53853 -0.00001 0.00000 -0.00002 -0.00002 2.53851 R9 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R10 2.77268 -0.00001 0.00000 -0.00005 -0.00005 2.77264 R11 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53851 0.00001 0.00000 0.00000 0.00000 2.53851 R13 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95314 0.00000 0.00000 0.00002 0.00002 1.95317 A2 1.91163 0.00001 0.00000 0.00011 0.00011 1.91174 A3 1.91870 0.00002 0.00000 0.00019 0.00019 1.91890 A4 1.89255 0.00000 0.00000 -0.00008 -0.00008 1.89247 A5 1.93512 -0.00001 0.00000 -0.00023 -0.00023 1.93489 A6 1.84953 0.00000 0.00000 -0.00002 -0.00002 1.84951 A7 1.95314 0.00000 0.00000 0.00003 0.00003 1.95317 A8 1.91874 0.00001 0.00000 0.00015 0.00015 1.91889 A9 1.91164 0.00001 0.00000 0.00009 0.00009 1.91174 A10 1.93508 -0.00001 0.00000 -0.00019 -0.00019 1.93489 A11 1.89256 -0.00001 0.00000 -0.00009 -0.00009 1.89247 A12 1.84950 0.00000 0.00000 0.00001 0.00001 1.84951 A13 2.10140 0.00001 0.00000 0.00011 0.00011 2.10151 A14 2.07118 -0.00001 0.00000 -0.00007 -0.00007 2.07111 A15 2.10852 -0.00001 0.00000 -0.00004 -0.00004 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10710 0.00000 0.00000 -0.00001 -0.00001 2.10709 A18 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A19 2.10690 0.00000 0.00000 -0.00001 -0.00001 2.10689 A20 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A21 2.10708 0.00000 0.00000 0.00001 0.00001 2.10709 A22 2.10149 -0.00001 0.00000 0.00001 0.00001 2.10151 A23 2.07116 0.00000 0.00000 -0.00005 -0.00005 2.07111 A24 2.10845 0.00000 0.00000 0.00003 0.00003 2.10848 D1 0.73674 0.00000 0.00000 -0.00026 -0.00026 0.73648 D2 2.89511 -0.00001 0.00000 -0.00037 -0.00037 2.89474 D3 -1.36261 0.00000 0.00000 -0.00022 -0.00022 -1.36283 D4 -1.36259 0.00000 0.00000 -0.00025 -0.00025 -1.36284 D5 0.79578 0.00000 0.00000 -0.00036 -0.00036 0.79542 D6 2.82124 0.00001 0.00000 -0.00021 -0.00021 2.82103 D7 2.89513 -0.00001 0.00000 -0.00040 -0.00040 2.89474 D8 -1.22968 -0.00001 0.00000 -0.00051 -0.00051 -1.23019 D9 0.79578 0.00000 0.00000 -0.00036 -0.00036 0.79542 D10 -0.52491 0.00000 0.00000 0.00005 0.00005 -0.52486 D11 2.68546 0.00000 0.00000 0.00010 0.00010 2.68555 D12 1.58552 0.00000 0.00000 0.00015 0.00015 1.58567 D13 -1.48730 0.00001 0.00000 0.00019 0.00019 -1.48711 D14 -2.67404 -0.00001 0.00000 -0.00005 -0.00005 -2.67409 D15 0.53633 -0.00001 0.00000 -0.00001 -0.00001 0.53632 D16 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D17 2.68532 0.00000 0.00000 0.00022 0.00022 2.68555 D18 -2.67426 -0.00001 0.00000 0.00016 0.00016 -2.67410 D19 0.53617 -0.00001 0.00000 0.00015 0.00015 0.53632 D20 1.58535 0.00000 0.00000 0.00031 0.00031 1.58565 D21 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D22 0.03383 0.00000 0.00000 -0.00006 -0.00006 0.03377 D23 -3.08727 0.00000 0.00000 -0.00001 -0.00001 -3.08728 D24 3.10510 0.00000 0.00000 -0.00005 -0.00005 3.10505 D25 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D26 0.24080 0.00000 0.00000 -0.00015 -0.00015 0.24065 D27 -2.92097 0.00000 0.00000 -0.00007 -0.00007 -2.92104 D28 -2.92084 0.00000 0.00000 -0.00020 -0.00020 -2.92104 D29 0.20057 0.00000 0.00000 -0.00013 -0.00013 0.20045 D30 0.03362 0.00000 0.00000 0.00014 0.00014 0.03376 D31 3.10495 0.00000 0.00000 0.00009 0.00009 3.10504 D32 -3.08735 0.00000 0.00000 0.00006 0.00006 -3.08729 D33 -0.01602 0.00000 0.00000 0.00001 0.00001 -0.01601 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.021209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5122 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9067 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5283 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9335 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.435 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.8742 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9067 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9359 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5289 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8721 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4356 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9688 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4014 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6696 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8094 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7154 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7281 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5464 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7164 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5465 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7269 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4067 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6685 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.2122 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8778 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -78.0718 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -78.0707 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 45.595 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 161.6453 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 165.8789 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -70.4555 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 45.5948 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -30.0752 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 153.8653 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 90.8435 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -85.216 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -153.2112 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 30.7293 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -30.0863 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 153.8577 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -153.2238 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 30.7201 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 90.8337 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -85.2224 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 1.9383 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -176.8878 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 177.9092 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.9169 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 13.797 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -167.3593 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -167.3517 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 11.492 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9261 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 177.9006 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -176.8923 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.9178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H8|YC8512|28-Jan -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.7007846164,-0.4146100831,-0.364 3741327|C,0.7915777022,-0.3801345151,-0.7416869458|C,1.4706757699,0.87 58743873,-0.2433927483|C,0.7776196391,2.0199241442,-0.1194255291|C,-0. 6570984469,2.0637057924,-0.4235029041|C,-1.3639810573,0.9298823967,-0. 5623339641|H,-0.8067582068,-0.7033557508,0.6955474739|H,1.2950668373,- 1.2750894941,-0.3575264696|H,2.5410686044,0.849201514,-0.0509402619|H, 1.2715962323,2.9382363537,0.1902633615|H,-1.1396491627,3.0342532206,-0 .5151548259|H,-2.4343737858,0.9606371651,-0.7541877089|H,0.8955556098, -0.4209855578,-1.8396723625|H,-1.214428849,-1.1923594933,-0.9417058127 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IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 22:46:24 2016.