Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2692. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6 -31G\E app\KK_opt_631G(d)_E.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- cope_KK_opt_6-31G(d)_E ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.8682 -0.45655 -0.18419 C 2.9573 0.21087 0.1332 H 1.88592 -1.53332 -0.19189 H 3.87416 -0.28743 0.38454 H 2.97854 1.28517 0.15122 C 0.54148 0.17404 -0.52877 C -0.54148 -0.17404 0.52877 H 0.20142 -0.18288 -1.49586 H 0.64891 1.25151 -0.5934 H -0.64891 -1.25151 0.5934 H -0.20142 0.18288 1.49586 C -1.8682 0.45655 0.18419 C -2.9573 -0.21087 -0.1332 H -1.88592 1.53332 0.19189 H -3.87416 0.28743 -0.38454 H -2.97854 -1.28517 -0.15122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0747 estimate D2E/DX2 ! ! R6 R(6,7) 1.5532 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.0847 estimate D2E/DX2 ! ! R9 R(7,10) 1.0847 estimate D2E/DX2 ! ! R10 R(7,11) 1.0855 estimate D2E/DX2 ! ! R11 R(7,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6773 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8019 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5122 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8623 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8246 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3126 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3427 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9689 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9779 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3306 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4042 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7303 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4042 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.3306 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7303 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9779 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9689 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5122 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6773 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8623 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8246 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3126 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.2001 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9568 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.0889 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -1.1545 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -114.6261 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 125.2923 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 6.8121 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 64.3042 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.7775 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -174.2576 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.2281 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.955 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8169 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.955 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8169 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.2281 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 114.6261 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -64.3042 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.8121 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.2576 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.2923 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.7775 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.0889 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.1545 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9568 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076938 2.072609 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824728 0.000000 6 C 1.508824 2.505137 2.199103 3.486233 2.763376 7 C 2.528766 3.542041 2.873891 4.419449 3.829144 8 H 2.138579 3.225478 2.522214 4.127449 3.546889 9 H 2.138128 2.634298 3.073542 3.704988 2.445970 10 H 2.751805 3.918552 2.668605 4.629387 4.448441 11 H 2.741308 3.440224 3.186036 4.250481 3.624258 12 C 3.863947 4.832010 4.265488 5.793814 4.917165 13 C 4.832010 5.935588 5.020860 6.851472 6.128060 14 H 4.265488 5.020860 4.876298 6.044065 4.870951 15 H 5.793814 6.851472 6.044065 7.807584 6.945644 16 H 4.917165 6.128060 4.870951 6.945644 6.494986 6 7 8 9 10 6 C 0.000000 7 C 1.553168 0.000000 8 H 1.085498 2.156643 0.000000 9 H 1.084743 2.169902 1.752754 0.000000 10 H 2.169902 1.084743 2.496012 3.059077 0.000000 11 H 2.156643 1.085498 3.040805 2.496012 1.752754 12 C 2.528766 1.508824 2.741308 2.751805 2.138128 13 C 3.542041 2.505137 3.440224 3.918552 2.634298 14 H 2.873891 2.199103 3.186036 2.668605 3.073542 15 H 4.419449 3.486233 4.250481 4.629387 3.704988 16 H 3.829144 2.763376 3.624258 4.448441 2.445970 11 12 13 14 15 11 H 0.000000 12 C 2.138579 0.000000 13 C 3.225478 1.316176 0.000000 14 H 2.522214 1.076938 2.072609 0.000000 15 H 4.127449 2.091875 1.073365 2.416114 0.000000 16 H 3.546889 2.092593 1.074661 3.042269 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868196 -0.456551 -0.184190 2 6 0 2.957295 0.210869 0.133195 3 1 0 1.885919 -1.533316 -0.191890 4 1 0 3.874159 -0.287427 0.384538 5 1 0 2.978537 1.285169 0.151222 6 6 0 0.541480 0.174037 -0.528766 7 6 0 -0.541480 -0.174037 0.528766 8 1 0 0.201422 -0.182878 -1.495864 9 1 0 0.648909 1.251510 -0.593404 10 1 0 -0.648909 -1.251510 0.593404 11 1 0 -0.201422 0.182878 1.495864 12 6 0 -1.868196 0.456551 0.184190 13 6 0 -2.957295 -0.210869 -0.133195 14 1 0 -1.885919 1.533316 0.191890 15 1 0 -3.874159 0.287427 -0.384538 16 1 0 -2.978537 -1.285169 -0.151222 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983005 1.3639932 1.3467955 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951854526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.609547830 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65290 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758339 0.696086 0.368943 -0.024946 -0.035493 0.389231 2 C 0.696086 4.993764 -0.049090 0.366700 0.370525 -0.032595 3 H 0.368943 -0.049090 0.610569 -0.008985 0.006650 -0.057376 4 H -0.024946 0.366700 -0.008985 0.570556 -0.045744 0.005341 5 H -0.035493 0.370525 0.006650 -0.045744 0.575943 -0.013611 6 C 0.389231 -0.032595 -0.057376 0.005341 -0.013611 5.051660 7 C -0.043177 -0.002439 -0.001890 -0.000113 0.000233 0.355101 8 H -0.031334 0.001495 -0.002380 -0.000224 0.000174 0.364655 9 H -0.037321 -0.007225 0.005548 0.000047 0.007238 0.369320 10 H -0.002156 0.000078 0.003950 0.000005 0.000025 -0.038287 11 H 0.000365 0.002034 -0.000183 -0.000066 0.000101 -0.043130 12 C 0.004243 -0.000024 0.000007 0.000002 -0.000013 -0.043177 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 -0.002439 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 -0.001890 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.043177 -0.031334 -0.037321 -0.002156 0.000365 0.004243 2 C -0.002439 0.001495 -0.007225 0.000078 0.002034 -0.000024 3 H -0.001890 -0.002380 0.005548 0.003950 -0.000183 0.000007 4 H -0.000113 -0.000224 0.000047 0.000005 -0.000066 0.000002 5 H 0.000233 0.000174 0.007238 0.000025 0.000101 -0.000013 6 C 0.355101 0.364655 0.369320 -0.038287 -0.043130 -0.043177 7 C 5.051660 -0.043130 -0.038287 0.369320 0.364655 0.389231 8 H -0.043130 0.592131 -0.035763 -0.004709 0.006383 0.000365 9 H -0.038287 -0.035763 0.594812 0.005532 -0.004709 -0.002156 10 H 0.369320 -0.004709 0.005532 0.594812 -0.035763 -0.037321 11 H 0.364655 0.006383 -0.004709 -0.035763 0.592131 -0.031334 12 C 0.389231 0.000365 -0.002156 -0.037321 -0.031334 4.758339 13 C -0.032595 0.002034 0.000078 -0.007225 0.001495 0.696086 14 H -0.057376 -0.000183 0.003950 0.005548 -0.002380 0.368943 15 H 0.005341 -0.000066 0.000005 0.000047 -0.000224 -0.024946 16 H -0.013611 0.000101 0.000025 0.007238 0.000174 -0.035493 13 14 15 16 1 C -0.000024 0.000007 0.000002 -0.000013 2 C -0.000002 0.000001 0.000000 0.000000 3 H 0.000001 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002439 -0.001890 -0.000113 0.000233 7 C -0.032595 -0.057376 0.005341 -0.013611 8 H 0.002034 -0.000183 -0.000066 0.000101 9 H 0.000078 0.003950 0.000005 0.000025 10 H -0.007225 0.005548 0.000047 0.007238 11 H 0.001495 -0.002380 -0.000224 0.000174 12 C 0.696086 0.368943 -0.024946 -0.035493 13 C 4.993764 -0.049090 0.366700 0.370525 14 H -0.049090 0.610569 -0.008985 0.006650 15 H 0.366700 -0.008985 0.570556 -0.045744 16 H 0.370525 0.006650 -0.045744 0.575943 Mulliken charges: 1 1 C -0.042754 2 C -0.339307 3 H 0.124230 4 H 0.137427 5 H 0.133970 6 C -0.302922 7 C -0.302922 8 H 0.150452 9 H 0.138905 10 H 0.138905 11 H 0.150452 12 C -0.042754 13 C -0.339307 14 H 0.124230 15 H 0.137427 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081476 2 C -0.067911 6 C -0.013566 7 C -0.013566 12 C 0.081476 13 C -0.067911 Electronic spatial extent (au): = 908.1214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4223 YY= -35.6307 ZZ= -40.3403 XY= -0.1243 XZ= 1.1946 YZ= 0.3081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2912 YY= 2.5004 ZZ= -2.2092 XY= -0.1243 XZ= 1.1946 YZ= 0.3081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.3015 YYYY= -98.8001 ZZZZ= -86.3561 XXXY= -5.5605 XXXZ= 29.8057 YYYX= 1.9309 YYYZ= 0.2173 ZZZX= 2.8092 ZZZY= 0.9958 XXYY= -182.5478 XXZZ= -209.9565 YYZZ= -33.1946 XXYZ= -0.9197 YYXZ= 1.0722 ZZXY= 0.2509 N-N= 2.130951854526D+02 E-N=-9.683908328604D+02 KE= 2.325010397308D+02 Symmetry AG KE= 1.178142059221D+02 Symmetry AU KE= 1.146868338087D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019000911 0.001726959 -0.007001806 2 6 0.010373107 0.004666113 0.002876909 3 1 0.000391315 -0.010237971 0.000208622 4 1 0.008680035 -0.004464378 0.002453108 5 1 0.000141468 0.010002864 0.000107474 6 6 0.003537851 -0.008715346 0.012487942 7 6 -0.003537851 0.008715346 -0.012487942 8 1 -0.002915146 -0.002012846 -0.007800599 9 1 0.001002653 0.008124089 -0.001305533 10 1 -0.001002653 -0.008124089 0.001305533 11 1 0.002915146 0.002012846 0.007800599 12 6 0.019000911 -0.001726959 0.007001806 13 6 -0.010373107 -0.004666113 -0.002876909 14 1 -0.000391315 0.010237971 -0.000208622 15 1 -0.008680035 0.004464378 -0.002453108 16 1 -0.000141468 -0.010002864 -0.000107474 ------------------------------------------------------------------- Cartesian Forces: Max 0.019000911 RMS 0.007198431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022371066 RMS 0.005331878 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26765485D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350872 RMS(Int)= 0.00008683 Iteration 2 RMS(Cart)= 0.00008929 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 3.29D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R2 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R3 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84971 R4 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R5 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R6 2.93506 -0.00006 0.00000 -0.00021 -0.00021 2.93485 R7 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R8 2.04987 0.00825 0.00000 0.02300 0.02300 2.07286 R9 2.04987 0.00825 0.00000 0.02300 0.02300 2.07286 R10 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R11 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84971 R12 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R13 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R14 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R15 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 A1 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08341 A2 2.17820 0.00159 0.00000 0.00709 0.00708 2.18529 A3 2.01607 -0.00050 0.00000 -0.00177 -0.00177 2.01430 A4 2.12690 0.00037 0.00000 0.00222 0.00222 2.12912 A5 2.12624 -0.00025 0.00000 -0.00154 -0.00154 2.12470 A6 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A7 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A8 1.91932 -0.00053 0.00000 -0.00031 -0.00032 1.91900 A9 1.91948 -0.00121 0.00000 -0.00445 -0.00452 1.91496 A10 1.89073 -0.00107 0.00000 -0.00487 -0.00489 1.88584 A11 1.90946 -0.00024 0.00000 0.00223 0.00220 1.91167 A12 1.88025 -0.00008 0.00000 -0.00975 -0.00977 1.87048 A13 1.90946 -0.00024 0.00000 0.00223 0.00220 1.91167 A14 1.89073 -0.00107 0.00000 -0.00487 -0.00489 1.88584 A15 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A16 1.88025 -0.00008 0.00000 -0.00975 -0.00977 1.87048 A17 1.91948 -0.00121 0.00000 -0.00445 -0.00452 1.91496 A18 1.91932 -0.00053 0.00000 -0.00031 -0.00032 1.91900 A19 2.17820 0.00159 0.00000 0.00709 0.00708 2.18529 A20 2.01607 -0.00050 0.00000 -0.00177 -0.00177 2.01430 A21 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08341 A22 2.12690 0.00037 0.00000 0.00222 0.00222 2.12912 A23 2.12624 -0.00025 0.00000 -0.00154 -0.00154 2.12470 A24 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 D1 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 D2 3.14084 -0.00001 0.00000 0.00045 0.00045 3.14129 D3 3.12569 -0.00009 0.00000 -0.00319 -0.00319 3.12250 D4 -0.02015 -0.00006 0.00000 -0.00238 -0.00238 -0.02253 D5 -2.00060 -0.00029 0.00000 -0.01144 -0.01142 -2.01202 D6 2.18676 -0.00056 0.00000 -0.01568 -0.01568 2.17108 D7 0.11889 0.00060 0.00000 -0.00080 -0.00081 0.11808 D8 1.12232 -0.00035 0.00000 -0.01421 -0.01419 1.10813 D9 -0.97350 -0.00062 0.00000 -0.01845 -0.01845 -0.99195 D10 -3.04137 0.00054 0.00000 -0.00357 -0.00359 -3.04495 D11 -1.01627 0.00031 0.00000 0.00662 0.00665 -1.00962 D12 1.02896 -0.00052 0.00000 -0.00657 -0.00654 1.02241 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00083 0.00000 0.01319 0.01320 1.10956 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02896 0.00052 0.00000 0.00657 0.00654 -1.02241 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00083 0.00000 -0.01319 -0.01320 -1.10956 D19 1.01627 -0.00031 0.00000 -0.00662 -0.00665 1.00962 D20 2.00060 0.00029 0.00000 0.01144 0.01142 2.01202 D21 -1.12232 0.00035 0.00000 0.01421 0.01419 -1.10813 D22 -0.11889 -0.00060 0.00000 0.00080 0.00081 -0.11808 D23 3.04137 -0.00054 0.00000 0.00357 0.00359 3.04495 D24 -2.18676 0.00056 0.00000 0.01568 0.01568 -2.17108 D25 0.97350 0.00062 0.00000 0.01845 0.01845 0.99195 D26 -3.12569 0.00009 0.00000 0.00319 0.00319 -3.12250 D27 0.02015 0.00006 0.00000 0.00238 0.00238 0.02253 D28 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D29 -3.14084 0.00001 0.00000 -0.00045 -0.00045 -3.14129 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078341 0.001800 NO RMS Displacement 0.023473 0.001200 NO Predicted change in Energy=-2.160788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877348 -0.454903 -0.182898 2 6 0 2.987696 0.215858 0.131889 3 1 0 1.893853 -1.546443 -0.185664 4 1 0 3.915615 -0.292131 0.384732 5 1 0 3.014610 1.304368 0.146474 6 6 0 0.548763 0.173030 -0.521457 7 6 0 -0.548763 -0.173030 0.521457 8 1 0 0.207518 -0.178952 -1.504060 9 1 0 0.660527 1.262171 -0.588523 10 1 0 -0.660527 -1.262171 0.588523 11 1 0 -0.207518 0.178952 1.504060 12 6 0 -1.877348 0.454903 0.182898 13 6 0 -2.987696 -0.215858 -0.131889 14 1 0 -1.893853 1.546443 0.185664 15 1 0 -3.915615 0.292131 -0.384732 16 1 0 -3.014610 -1.304368 -0.146474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334872 0.000000 3 H 1.091669 2.098342 0.000000 4 H 2.122081 1.087665 2.446665 0.000000 5 H 2.120585 1.088940 3.081158 1.848617 0.000000 6 C 1.507999 2.525290 2.208759 3.517563 2.794004 7 C 2.541964 3.579041 2.890096 4.468059 3.875685 8 H 2.147079 3.249860 2.540064 4.162971 3.578305 9 H 2.143252 2.651317 3.093817 3.736132 2.466517 10 H 2.772649 3.962652 2.684219 4.682263 4.504348 11 H 2.755770 3.477587 3.201237 4.298261 3.673106 12 C 3.880631 4.871181 4.285229 5.844418 4.965297 13 C 4.871181 5.996772 5.059928 6.923036 6.198084 14 H 4.285229 5.059928 4.904136 6.096713 4.914585 15 H 5.844418 6.923036 6.096713 7.890602 7.023875 16 H 4.965297 6.198084 4.914585 7.023875 6.575926 6 7 8 9 10 6 C 0.000000 7 C 1.553058 0.000000 8 H 1.098111 2.162109 0.000000 9 H 1.096913 2.180422 1.766426 0.000000 10 H 2.180422 1.096913 2.511129 3.082681 0.000000 11 H 2.162109 1.098111 3.057636 2.511129 1.766426 12 C 2.541964 1.507999 2.755770 2.772649 2.143252 13 C 3.579041 2.525290 3.477587 3.962652 2.651317 14 H 2.890096 2.208759 3.201237 2.684219 3.093817 15 H 4.468059 3.517563 4.298261 4.682263 3.736132 16 H 3.875685 2.794004 3.673106 4.504348 2.466517 11 12 13 14 15 11 H 0.000000 12 C 2.147079 0.000000 13 C 3.249860 1.334872 0.000000 14 H 2.540064 1.091669 2.098342 0.000000 15 H 4.162971 2.122081 1.087665 2.446665 0.000000 16 H 3.578305 2.120585 1.088940 3.081158 1.848617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877348 -0.454903 -0.182898 2 6 0 2.987696 0.215858 0.131889 3 1 0 1.893853 -1.546443 -0.185664 4 1 0 3.915615 -0.292131 0.384732 5 1 0 3.014610 1.304368 0.146474 6 6 0 0.548763 0.173030 -0.521457 7 6 0 -0.548763 -0.173030 0.521457 8 1 0 0.207518 -0.178952 -1.504060 9 1 0 0.660527 1.262171 -0.588523 10 1 0 -0.660527 -1.262171 0.588523 11 1 0 -0.207518 0.178952 1.504060 12 6 0 -1.877348 0.454903 0.182898 13 6 0 -2.987696 -0.215858 -0.131889 14 1 0 -1.893853 1.546443 0.185664 15 1 0 -3.915615 0.292131 -0.384732 16 1 0 -3.014610 -1.304368 -0.146474 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8585297 1.3409931 1.3229060 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4221233072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\E app\KK_opt_631G(d)_E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000092 -0.000310 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611613082 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000931450 0.001792165 -0.000326102 2 6 -0.000560580 -0.000961474 -0.000258894 3 1 0.000668436 -0.000004178 0.000367071 4 1 -0.000532470 -0.000026155 -0.000318002 5 1 -0.000347111 -0.000283883 -0.000046488 6 6 0.001014015 -0.001763697 0.002973077 7 6 -0.001014015 0.001763697 -0.002973077 8 1 0.000051055 0.000291002 -0.000767453 9 1 -0.000180913 0.000454525 -0.000378318 10 1 0.000180913 -0.000454525 0.000378318 11 1 -0.000051055 -0.000291002 0.000767453 12 6 0.000931450 -0.001792165 0.000326102 13 6 0.000560580 0.000961474 0.000258894 14 1 -0.000668436 0.000004178 -0.000367071 15 1 0.000532470 0.000026155 0.000318002 16 1 0.000347111 0.000283883 0.000046488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973077 RMS 0.000928673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981695 RMS 0.000582638 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3647D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090 Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22007 0.27278 0.30875 0.31469 Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36371 0.36647 0.36698 0.36808 0.37729 Eigenvalues --- 0.62894 0.67119 RFO step: Lambda=-9.91736462D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01794. Iteration 1 RMS(Cart)= 0.00885494 RMS(Int)= 0.00003428 Iteration 2 RMS(Cart)= 0.00004674 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 9.44D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R2 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R3 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R4 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R5 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R6 2.93485 -0.00154 0.00000 -0.00553 -0.00553 2.92932 R7 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R8 2.07286 0.00045 -0.00041 0.00214 0.00173 2.07459 R9 2.07286 0.00045 -0.00041 0.00214 0.00173 2.07459 R10 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R11 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R12 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R14 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 A1 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A2 2.18529 -0.00001 -0.00013 0.00024 0.00011 2.18540 A3 2.01430 0.00077 0.00003 0.00467 0.00470 2.01899 A4 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12804 A5 2.12470 -0.00026 0.00003 -0.00163 -0.00161 2.12309 A6 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A7 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A8 1.91900 -0.00022 0.00001 -0.00119 -0.00119 1.91781 A9 1.91496 0.00002 0.00008 0.00114 0.00122 1.91618 A10 1.88584 0.00013 0.00009 0.00125 0.00134 1.88718 A11 1.91167 -0.00008 -0.00004 0.00043 0.00038 1.91205 A12 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A13 1.91167 -0.00008 -0.00004 0.00043 0.00038 1.91205 A14 1.88584 0.00013 0.00009 0.00125 0.00134 1.88718 A15 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A16 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A17 1.91496 0.00002 0.00008 0.00114 0.00122 1.91618 A18 1.91900 -0.00022 0.00001 -0.00119 -0.00119 1.91781 A19 2.18529 -0.00001 -0.00013 0.00024 0.00011 2.18540 A20 2.01430 0.00077 0.00003 0.00467 0.00470 2.01899 A21 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A22 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12804 A23 2.12470 -0.00026 0.00003 -0.00163 -0.00161 2.12309 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 0.00313 0.00010 0.00001 0.00240 0.00241 0.00555 D2 3.14129 0.00001 -0.00001 -0.00040 -0.00040 3.14089 D3 3.12250 0.00017 0.00006 0.00588 0.00593 3.12843 D4 -0.02253 0.00008 0.00004 0.00308 0.00312 -0.01941 D5 -2.01202 -0.00010 0.00020 -0.01762 -0.01742 -2.02944 D6 2.17108 -0.00036 0.00028 -0.02065 -0.02037 2.15071 D7 0.11808 0.00006 0.00001 -0.01393 -0.01392 0.10416 D8 1.10813 -0.00005 0.00025 -0.01437 -0.01411 1.09401 D9 -0.99195 -0.00030 0.00033 -0.01740 -0.01706 -1.00901 D10 -3.04495 0.00011 0.00006 -0.01069 -0.01062 -3.05557 D11 -1.00962 0.00022 -0.00012 0.00408 0.00396 -1.00566 D12 1.02241 -0.00005 0.00012 -0.00153 -0.00141 1.02100 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10956 0.00026 -0.00024 0.00560 0.00537 1.11493 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02241 0.00005 -0.00012 0.00153 0.00141 -1.02100 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10956 -0.00026 0.00024 -0.00560 -0.00537 -1.11493 D19 1.00962 -0.00022 0.00012 -0.00408 -0.00396 1.00566 D20 2.01202 0.00010 -0.00020 0.01762 0.01742 2.02944 D21 -1.10813 0.00005 -0.00025 0.01437 0.01411 -1.09401 D22 -0.11808 -0.00006 -0.00001 0.01393 0.01392 -0.10416 D23 3.04495 -0.00011 -0.00006 0.01069 0.01062 3.05557 D24 -2.17108 0.00036 -0.00028 0.02065 0.02037 -2.15071 D25 0.99195 0.00030 -0.00033 0.01740 0.01706 1.00901 D26 -3.12250 -0.00017 -0.00006 -0.00588 -0.00593 -3.12843 D27 0.02253 -0.00008 -0.00004 -0.00308 -0.00312 0.01941 D28 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00555 D29 -3.14129 -0.00001 0.00001 0.00040 0.00040 -3.14089 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025370 0.001800 NO RMS Displacement 0.008856 0.001200 NO Predicted change in Energy=-5.114144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876237 -0.453008 -0.176518 2 6 0 2.988805 0.215778 0.129189 3 1 0 1.894826 -1.544830 -0.172239 4 1 0 3.916235 -0.294198 0.377916 5 1 0 3.017096 1.304197 0.137093 6 6 0 0.551465 0.175364 -0.515616 7 6 0 -0.551465 -0.175364 0.515616 8 1 0 0.216820 -0.168521 -1.504571 9 1 0 0.662487 1.265761 -0.578308 10 1 0 -0.662487 -1.265761 0.578308 11 1 0 -0.216820 0.168521 1.504571 12 6 0 -1.876237 0.453008 0.176518 13 6 0 -2.988805 -0.215778 -0.129189 14 1 0 -1.894826 1.544830 0.172239 15 1 0 -3.916235 0.294198 -0.377916 16 1 0 -3.017096 -1.304197 -0.137093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333619 0.000000 3 H 1.091989 2.094610 0.000000 4 H 2.119955 1.087229 2.439846 0.000000 5 H 2.118415 1.088815 3.077683 1.849679 0.000000 6 C 1.504944 2.521513 2.209432 3.512914 2.789199 7 C 2.539660 3.582713 2.886681 4.471402 3.881625 8 H 2.144369 3.240487 2.546574 4.152737 3.564478 9 H 2.142146 2.648541 3.095638 3.732923 2.461191 10 H 2.770460 3.965930 2.679748 4.684954 4.509844 11 H 2.755585 3.488544 3.194732 4.308783 3.690253 12 C 3.876410 4.871052 4.281811 5.843938 4.966969 13 C 4.871052 5.998734 5.061431 6.924080 6.200974 14 H 4.281811 5.061431 4.901645 6.098586 4.917939 15 H 5.843938 6.924080 6.098586 7.890823 7.025412 16 H 4.966969 6.200974 4.917939 7.025412 6.579542 6 7 8 9 10 6 C 0.000000 7 C 1.550131 0.000000 8 H 1.099216 2.161358 0.000000 9 H 1.097826 2.178805 1.764582 0.000000 10 H 2.178805 1.097826 2.513067 3.082519 0.000000 11 H 2.161358 1.099216 3.058852 2.513067 1.764582 12 C 2.539660 1.504944 2.755585 2.770460 2.142146 13 C 3.582713 2.521513 3.488544 3.965930 2.648541 14 H 2.886681 2.209432 3.194732 2.679748 3.095638 15 H 4.471402 3.512914 4.308783 4.684954 3.732923 16 H 3.881625 2.789199 3.690253 4.509844 2.461191 11 12 13 14 15 11 H 0.000000 12 C 2.144369 0.000000 13 C 3.240487 1.333619 0.000000 14 H 2.546574 1.091989 2.094610 0.000000 15 H 4.152737 2.119955 1.087229 2.439846 0.000000 16 H 3.564478 2.118415 1.088815 3.077683 1.849679 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876237 -0.453008 -0.176518 2 6 0 2.988805 0.215778 0.129189 3 1 0 1.894826 -1.544830 -0.172239 4 1 0 3.916235 -0.294198 0.377916 5 1 0 3.017096 1.304197 0.137093 6 6 0 0.551465 0.175364 -0.515616 7 6 0 -0.551465 -0.175364 0.515616 8 1 0 0.216820 -0.168521 -1.504571 9 1 0 0.662487 1.265761 -0.578308 10 1 0 -0.662487 -1.265761 0.578308 11 1 0 -0.216820 0.168521 1.504571 12 6 0 -1.876237 0.453008 0.176518 13 6 0 -2.988805 -0.215778 -0.129189 14 1 0 -1.894826 1.544830 0.172239 15 1 0 -3.916235 0.294198 -0.377916 16 1 0 -3.017096 -1.304197 -0.137093 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9997056 1.3412101 1.3223657 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5730971995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\E app\KK_opt_631G(d)_E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000186 -0.000076 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611680772 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279199 0.000293375 -0.000181912 2 6 0.000271361 -0.000058850 -0.000126856 3 1 0.000115129 0.000135558 0.000179300 4 1 -0.000232707 0.000052468 -0.000103229 5 1 -0.000070841 -0.000192367 0.000047469 6 6 0.000108476 -0.000562313 0.000961336 7 6 -0.000108476 0.000562313 -0.000961336 8 1 0.000047778 0.000187630 -0.000192284 9 1 -0.000020532 -0.000013084 -0.000095920 10 1 0.000020532 0.000013084 0.000095920 11 1 -0.000047778 -0.000187630 0.000192284 12 6 0.000279199 -0.000293375 0.000181912 13 6 -0.000271361 0.000058850 0.000126856 14 1 -0.000115129 -0.000135558 -0.000179300 15 1 0.000232707 -0.000052468 0.000103229 16 1 0.000070841 0.000192367 -0.000047469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961336 RMS 0.000274037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417715 RMS 0.000141968 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 5.6588D-01 1.7868D-01 Trust test= 1.32D+00 RLast= 5.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04060 0.04987 0.05406 0.09164 0.09291 Eigenvalues --- 0.12813 0.12878 0.15563 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21279 0.21948 Eigenvalues --- 0.22000 0.22039 0.27102 0.31469 0.31908 Eigenvalues --- 0.35064 0.35338 0.35427 0.35487 0.36367 Eigenvalues --- 0.36433 0.36647 0.36713 0.36808 0.37343 Eigenvalues --- 0.62894 0.68139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73284238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50692 -0.50692 Iteration 1 RMS(Cart)= 0.01143783 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00006564 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R2 2.06356 -0.00013 0.00031 -0.00044 -0.00014 2.06342 R3 2.84393 -0.00030 -0.00293 0.00057 -0.00236 2.84158 R4 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R5 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R6 2.92932 -0.00042 -0.00280 -0.00035 -0.00315 2.92617 R7 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R8 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R9 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R10 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R11 2.84393 -0.00030 -0.00293 0.00057 -0.00236 2.84158 R12 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R13 2.06356 -0.00013 0.00031 -0.00044 -0.00014 2.06342 R14 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 A1 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A2 2.18540 0.00015 0.00006 0.00107 0.00112 2.18652 A3 2.01899 0.00009 0.00238 -0.00063 0.00175 2.02075 A4 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A5 2.12309 -0.00002 -0.00082 0.00037 -0.00045 2.12264 A6 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A7 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A8 1.91781 -0.00011 -0.00060 -0.00011 -0.00072 1.91709 A9 1.91618 -0.00012 0.00062 -0.00105 -0.00044 1.91574 A10 1.88718 -0.00004 0.00068 -0.00018 0.00050 1.88768 A11 1.91205 -0.00003 0.00019 0.00037 0.00056 1.91261 A12 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A13 1.91205 -0.00003 0.00019 0.00037 0.00056 1.91261 A14 1.88718 -0.00004 0.00068 -0.00018 0.00050 1.88768 A15 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A16 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A17 1.91618 -0.00012 0.00062 -0.00105 -0.00044 1.91574 A18 1.91781 -0.00011 -0.00060 -0.00011 -0.00072 1.91709 A19 2.18540 0.00015 0.00006 0.00107 0.00112 2.18652 A20 2.01899 0.00009 0.00238 -0.00063 0.00175 2.02075 A21 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07580 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12309 -0.00002 -0.00082 0.00037 -0.00045 2.12264 A24 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 D1 0.00555 0.00002 0.00122 -0.00031 0.00091 0.00646 D2 3.14089 0.00005 -0.00020 0.00208 0.00188 -3.14042 D3 3.12843 0.00004 0.00301 -0.00002 0.00298 3.13142 D4 -0.01941 0.00007 0.00158 0.00237 0.00394 -0.01546 D5 -2.02944 -0.00009 -0.00883 -0.01269 -0.02152 -2.05097 D6 2.15071 -0.00019 -0.01032 -0.01381 -0.02414 2.12658 D7 0.10416 0.00002 -0.00706 -0.01149 -0.01855 0.08560 D8 1.09401 -0.00007 -0.00715 -0.01241 -0.01956 1.07446 D9 -1.00901 -0.00018 -0.00865 -0.01353 -0.02217 -1.03119 D10 -3.05557 0.00004 -0.00538 -0.01121 -0.01659 -3.07216 D11 -1.00566 0.00006 0.00201 0.00039 0.00239 -1.00327 D12 1.02100 -0.00006 -0.00071 -0.00111 -0.00182 1.01918 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02100 0.00006 0.00071 0.00111 0.00182 -1.01918 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D19 1.00566 -0.00006 -0.00201 -0.00039 -0.00239 1.00327 D20 2.02944 0.00009 0.00883 0.01269 0.02152 2.05097 D21 -1.09401 0.00007 0.00715 0.01241 0.01956 -1.07446 D22 -0.10416 -0.00002 0.00706 0.01149 0.01855 -0.08560 D23 3.05557 -0.00004 0.00538 0.01121 0.01659 3.07216 D24 -2.15071 0.00019 0.01032 0.01381 0.02414 -2.12658 D25 1.00901 0.00018 0.00865 0.01353 0.02217 1.03119 D26 -3.12843 -0.00004 -0.00301 0.00002 -0.00298 -3.13142 D27 0.01941 -0.00007 -0.00158 -0.00237 -0.00394 0.01546 D28 -0.00555 -0.00002 -0.00122 0.00031 -0.00091 -0.00646 D29 -3.14089 -0.00005 0.00020 -0.00208 -0.00188 3.14042 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031344 0.001800 NO RMS Displacement 0.011430 0.001200 NO Predicted change in Energy=-1.664228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877893 -0.450190 -0.169614 2 6 0 2.994619 0.216381 0.124766 3 1 0 1.895038 -1.541883 -0.155652 4 1 0 3.920722 -0.295873 0.371847 5 1 0 3.026477 1.304452 0.125133 6 6 0 0.555002 0.178815 -0.509346 7 6 0 -0.555002 -0.178815 0.509346 8 1 0 0.227391 -0.155389 -1.504555 9 1 0 0.665977 1.269860 -0.564886 10 1 0 -0.665977 -1.269860 0.564886 11 1 0 -0.227391 0.155389 1.504555 12 6 0 -1.877893 0.450190 0.169614 13 6 0 -2.994619 -0.216381 -0.124766 14 1 0 -1.895038 1.541883 0.155652 15 1 0 -3.920722 0.295873 -0.371847 16 1 0 -3.026477 -1.304452 -0.125133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333437 0.000000 3 H 1.091917 2.092655 0.000000 4 H 2.118997 1.086794 2.436020 0.000000 5 H 2.117756 1.088537 3.075811 1.849751 0.000000 6 C 1.503697 2.520960 2.209433 3.511396 2.788873 7 C 2.540395 3.592199 2.881471 4.479366 3.895471 8 H 2.143159 3.232715 2.554006 4.145035 3.552731 9 H 2.140923 2.647265 3.095798 3.731268 2.459529 10 H 2.771754 3.975246 2.674316 4.692944 4.522685 11 H 2.757134 3.505551 3.184608 4.323600 3.716290 12 C 3.877071 4.878324 4.278920 5.849910 4.978412 13 C 4.878324 6.010035 5.066226 6.933606 6.215222 14 H 4.278920 5.066226 4.896038 6.103044 4.927333 15 H 5.849910 6.933606 6.103044 7.898829 7.037599 16 H 4.978412 6.215222 4.927333 7.037599 6.596004 6 7 8 9 10 6 C 0.000000 7 C 1.548465 0.000000 8 H 1.099755 2.160668 0.000000 9 H 1.098080 2.177941 1.762575 0.000000 10 H 2.177941 1.098080 2.514506 3.082315 0.000000 11 H 2.160668 1.099755 3.059110 2.514506 1.762575 12 C 2.540395 1.503697 2.757134 2.771754 2.140923 13 C 3.592199 2.520960 3.505551 3.975246 2.647265 14 H 2.881471 2.209433 3.184608 2.674316 3.095798 15 H 4.479366 3.511396 4.323600 4.692944 3.731268 16 H 3.895471 2.788873 3.716290 4.522685 2.459529 11 12 13 14 15 11 H 0.000000 12 C 2.143159 0.000000 13 C 3.232715 1.333437 0.000000 14 H 2.554006 1.091917 2.092655 0.000000 15 H 4.145035 2.118997 1.086794 2.436020 0.000000 16 H 3.552731 2.117756 1.088537 3.075811 1.849751 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877893 -0.450190 -0.169614 2 6 0 2.994619 0.216381 0.124766 3 1 0 1.895038 -1.541883 -0.155652 4 1 0 3.920722 -0.295873 0.371847 5 1 0 3.026477 1.304452 0.125133 6 6 0 0.555002 0.178815 -0.509346 7 6 0 -0.555002 -0.178815 0.509346 8 1 0 0.227391 -0.155389 -1.504555 9 1 0 0.665977 1.269860 -0.564886 10 1 0 -0.665977 -1.269860 0.564886 11 1 0 -0.227391 0.155389 1.504555 12 6 0 -1.877893 0.450190 0.169614 13 6 0 -2.994619 -0.216381 -0.124766 14 1 0 -1.895038 1.541883 0.155652 15 1 0 -3.920722 0.295873 -0.371847 16 1 0 -3.026477 -1.304452 -0.125133 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1648256 1.3377086 1.3180366 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5529928929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\E app\KK_opt_631G(d)_E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000104 -0.000175 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611700322 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191731 -0.000248341 0.000136272 2 6 0.000031192 0.000152406 -0.000069980 3 1 -0.000114201 0.000030740 0.000014132 4 1 0.000038027 -0.000000780 -0.000023630 5 1 0.000048868 -0.000002716 0.000030541 6 6 -0.000321416 0.000228613 -0.000250952 7 6 0.000321416 -0.000228613 0.000250952 8 1 0.000065124 0.000002124 0.000046244 9 1 0.000021500 -0.000067730 0.000082454 10 1 -0.000021500 0.000067730 -0.000082454 11 1 -0.000065124 -0.000002124 -0.000046244 12 6 -0.000191731 0.000248341 -0.000136272 13 6 -0.000031192 -0.000152406 0.000069980 14 1 0.000114201 -0.000030740 -0.000014132 15 1 -0.000038027 0.000000780 0.000023630 16 1 -0.000048868 0.000002716 -0.000030541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321416 RMS 0.000129487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226188 RMS 0.000063447 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.96D-05 DEPred=-1.66D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.6588D-01 2.1857D-01 Trust test= 1.17D+00 RLast= 7.29D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04031 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16889 0.21788 0.21943 Eigenvalues --- 0.22000 0.22048 0.27151 0.31469 0.33664 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36525 0.36647 0.36756 0.36808 0.37481 Eigenvalues --- 0.62894 0.69595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.93824985D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36498 -0.48859 0.12360 Iteration 1 RMS(Cart)= 0.00611562 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R2 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R3 2.84158 0.00023 -0.00015 0.00035 0.00020 2.84178 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R5 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.92617 0.00000 -0.00047 -0.00032 -0.00079 2.92538 R7 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R8 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R9 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R10 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.84158 0.00023 -0.00015 0.00035 0.00020 2.84178 R12 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A2 2.18652 0.00000 0.00040 -0.00029 0.00011 2.18663 A3 2.02075 -0.00011 0.00006 -0.00035 -0.00029 2.02046 A4 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A5 2.12264 0.00007 0.00004 0.00032 0.00036 2.12300 A6 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A7 1.96644 -0.00004 0.00097 -0.00077 0.00021 1.96665 A8 1.91709 -0.00002 -0.00012 -0.00046 -0.00058 1.91651 A9 1.91574 -0.00001 -0.00031 0.00008 -0.00023 1.91551 A10 1.88768 0.00003 0.00002 0.00041 0.00042 1.88810 A11 1.91261 0.00002 0.00016 0.00013 0.00029 1.91290 A12 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A13 1.91261 0.00002 0.00016 0.00013 0.00029 1.91290 A14 1.88768 0.00003 0.00002 0.00041 0.00042 1.88810 A15 1.96644 -0.00004 0.00097 -0.00077 0.00021 1.96665 A16 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A17 1.91574 -0.00001 -0.00031 0.00008 -0.00023 1.91551 A18 1.91709 -0.00002 -0.00012 -0.00046 -0.00058 1.91651 A19 2.18652 0.00000 0.00040 -0.00029 0.00011 2.18663 A20 2.02075 -0.00011 0.00006 -0.00035 -0.00029 2.02046 A21 2.07580 0.00011 -0.00045 0.00066 0.00021 2.07601 A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A23 2.12264 0.00007 0.00004 0.00032 0.00036 2.12300 A24 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 D1 0.00646 0.00001 0.00004 0.00033 0.00037 0.00683 D2 -3.14042 0.00000 0.00073 -0.00086 -0.00012 -3.14054 D3 3.13142 0.00003 0.00036 0.00230 0.00265 3.13407 D4 -0.01546 0.00003 0.00105 0.00111 0.00217 -0.01330 D5 -2.05097 -0.00005 -0.00570 -0.00631 -0.01201 -2.06298 D6 2.12658 -0.00004 -0.00629 -0.00599 -0.01228 2.11429 D7 0.08560 -0.00006 -0.00505 -0.00661 -0.01166 0.07395 D8 1.07446 -0.00002 -0.00539 -0.00439 -0.00979 1.06467 D9 -1.03119 -0.00002 -0.00598 -0.00407 -0.01006 -1.04125 D10 -3.07216 -0.00003 -0.00474 -0.00469 -0.00943 -3.08159 D11 -1.00327 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D12 1.01918 0.00003 -0.00049 0.00079 0.00030 1.01948 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11891 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01918 -0.00003 0.00049 -0.00079 -0.00030 -1.01948 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11891 D19 1.00327 0.00002 -0.00038 0.00032 -0.00006 1.00320 D20 2.05097 0.00005 0.00570 0.00631 0.01201 2.06298 D21 -1.07446 0.00002 0.00539 0.00439 0.00979 -1.06467 D22 -0.08560 0.00006 0.00505 0.00661 0.01166 -0.07395 D23 3.07216 0.00003 0.00474 0.00469 0.00943 3.08159 D24 -2.12658 0.00004 0.00629 0.00599 0.01228 -2.11429 D25 1.03119 0.00002 0.00598 0.00407 0.01006 1.04125 D26 -3.13142 -0.00003 -0.00036 -0.00230 -0.00265 -3.13407 D27 0.01546 -0.00003 -0.00105 -0.00111 -0.00217 0.01330 D28 -0.00646 -0.00001 -0.00004 -0.00033 -0.00037 -0.00683 D29 3.14042 0.00000 -0.00073 0.00086 0.00012 3.14054 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016181 0.001800 NO RMS Displacement 0.006114 0.001200 NO Predicted change in Energy=-2.460375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878659 -0.448825 -0.165484 2 6 0 2.997591 0.216867 0.122747 3 1 0 1.893557 -1.540466 -0.147090 4 1 0 3.923389 -0.296423 0.368781 5 1 0 3.031916 1.304831 0.118479 6 6 0 0.556474 0.181179 -0.506579 7 6 0 -0.556474 -0.181179 0.506579 8 1 0 0.232778 -0.148864 -1.504501 9 1 0 0.667472 1.272443 -0.557204 10 1 0 -0.667472 -1.272443 0.557204 11 1 0 -0.232778 0.148864 1.504501 12 6 0 -1.878659 0.448825 0.165484 13 6 0 -2.997591 -0.216867 -0.122747 14 1 0 -1.893557 1.540466 0.147090 15 1 0 -3.923389 0.296423 -0.368781 16 1 0 -3.031916 -1.304831 -0.118479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333504 0.000000 3 H 1.091897 2.092826 0.000000 4 H 2.118865 1.086785 2.435977 0.000000 5 H 2.118005 1.088513 3.076052 1.849700 0.000000 6 C 1.503803 2.521186 2.209318 3.511478 2.789462 7 C 2.540310 3.596825 2.877081 4.483464 3.903254 8 H 2.142865 3.228915 2.556816 4.141446 3.547177 9 H 2.140837 2.646890 3.095793 3.730923 2.459307 10 H 2.771896 3.979886 2.669595 4.697247 4.529933 11 H 2.757580 3.514136 3.178504 4.331497 3.730354 12 C 3.877210 4.881951 4.276049 5.853246 4.984847 13 C 4.881951 6.015863 5.067133 6.938869 6.223239 14 H 4.276049 5.067133 4.890901 6.104111 4.931189 15 H 5.853246 6.938869 6.104111 7.903632 7.044897 16 H 4.984847 6.223239 4.931189 7.044897 6.605795 6 7 8 9 10 6 C 0.000000 7 C 1.548047 0.000000 8 H 1.099798 2.160650 0.000000 9 H 1.098062 2.177774 1.762511 0.000000 10 H 2.177774 1.098062 2.514659 3.082277 0.000000 11 H 2.160650 1.099798 3.059327 2.514659 1.762511 12 C 2.540310 1.503803 2.757580 2.771896 2.140837 13 C 3.596825 2.521186 3.514136 3.979886 2.646890 14 H 2.877081 2.209318 3.178504 2.669595 3.095793 15 H 4.483464 3.511478 4.331497 4.697247 3.730923 16 H 3.903254 2.789462 3.730354 4.529933 2.459307 11 12 13 14 15 11 H 0.000000 12 C 2.142865 0.000000 13 C 3.228915 1.333504 0.000000 14 H 2.556816 1.091897 2.092826 0.000000 15 H 4.141446 2.118865 1.086785 2.435977 0.000000 16 H 3.547177 2.118005 1.088513 3.076052 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878659 -0.448825 -0.165484 2 6 0 2.997591 0.216867 0.122747 3 1 0 1.893557 -1.540466 -0.147090 4 1 0 3.923389 -0.296423 0.368781 5 1 0 3.031916 1.304831 0.118479 6 6 0 0.556474 0.181179 -0.506579 7 6 0 -0.556474 -0.181179 0.506579 8 1 0 0.232778 -0.148864 -1.504501 9 1 0 0.667472 1.272443 -0.557204 10 1 0 -0.667472 -1.272443 0.557204 11 1 0 -0.232778 0.148864 1.504501 12 6 0 -1.878659 0.448825 0.165484 13 6 0 -2.997591 -0.216867 -0.122747 14 1 0 -1.893557 1.540466 0.147090 15 1 0 -3.923389 0.296423 -0.368781 16 1 0 -3.031916 -1.304831 -0.118479 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389417 1.3359716 1.3158159 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5199796976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\E app\KK_opt_631G(d)_E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000086 -0.000106 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611704008 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225504 -0.000129786 0.000045222 2 6 -0.000029823 0.000047126 -0.000065991 3 1 -0.000081538 0.000015601 0.000003726 4 1 0.000043161 0.000005304 0.000019967 5 1 0.000025104 0.000004253 0.000020923 6 6 -0.000178473 0.000190901 -0.000223487 7 6 0.000178473 -0.000190901 0.000223487 8 1 0.000030880 -0.000014324 0.000053457 9 1 0.000014300 -0.000051847 0.000060106 10 1 -0.000014300 0.000051847 -0.000060106 11 1 -0.000030880 0.000014324 -0.000053457 12 6 -0.000225504 0.000129786 -0.000045222 13 6 0.000029823 -0.000047126 0.000065991 14 1 0.000081538 -0.000015601 -0.000003726 15 1 -0.000043161 -0.000005304 -0.000019967 16 1 -0.000025104 -0.000004253 -0.000020923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225504 RMS 0.000094924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195315 RMS 0.000046399 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6588D-01 1.1466D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03295 0.04027 Eigenvalues --- 0.04029 0.05333 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16172 0.21762 0.21943 Eigenvalues --- 0.22000 0.22074 0.27489 0.31469 0.32535 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37812 Eigenvalues --- 0.62894 0.68553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.25872422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50575 -0.45712 -0.15782 0.10919 Iteration 1 RMS(Cart)= 0.00308364 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R2 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R3 2.84178 0.00020 0.00062 0.00013 0.00075 2.84252 R4 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.92538 0.00009 0.00005 0.00010 0.00015 2.92554 R7 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R10 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R11 2.84178 0.00020 0.00062 0.00013 0.00075 2.84252 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A2 2.18663 0.00000 0.00010 -0.00010 0.00000 2.18663 A3 2.02046 -0.00008 -0.00058 -0.00004 -0.00061 2.01984 A4 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A5 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A6 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A7 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A8 1.91651 -0.00001 -0.00020 -0.00022 -0.00042 1.91609 A9 1.91551 -0.00001 -0.00027 0.00007 -0.00020 1.91531 A10 1.88810 0.00000 0.00009 0.00007 0.00016 1.88826 A11 1.91290 0.00000 0.00013 -0.00004 0.00010 1.91300 A12 1.86101 0.00003 0.00032 0.00025 0.00056 1.86157 A13 1.91290 0.00000 0.00013 -0.00004 0.00010 1.91300 A14 1.88810 0.00000 0.00009 0.00007 0.00016 1.88826 A15 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A16 1.86101 0.00003 0.00032 0.00025 0.00056 1.86157 A17 1.91551 -0.00001 -0.00027 0.00007 -0.00020 1.91531 A18 1.91651 -0.00001 -0.00020 -0.00022 -0.00042 1.91609 A19 2.18663 0.00000 0.00010 -0.00010 0.00000 2.18663 A20 2.02046 -0.00008 -0.00058 -0.00004 -0.00061 2.01984 A21 2.07601 0.00008 0.00049 0.00012 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 D1 0.00683 -0.00001 -0.00003 -0.00007 -0.00011 0.00672 D2 -3.14054 0.00002 0.00007 0.00074 0.00081 -3.13973 D3 3.13407 -0.00002 0.00084 -0.00100 -0.00016 3.13391 D4 -0.01330 0.00001 0.00095 -0.00019 0.00076 -0.01254 D5 -2.06298 -0.00001 -0.00522 -0.00050 -0.00572 -2.06870 D6 2.11429 0.00000 -0.00516 -0.00036 -0.00552 2.10877 D7 0.07395 -0.00002 -0.00528 -0.00057 -0.00584 0.06810 D8 1.06467 -0.00002 -0.00436 -0.00140 -0.00576 1.05891 D9 -1.04125 -0.00001 -0.00430 -0.00126 -0.00556 -1.04681 D10 -3.08159 -0.00003 -0.00442 -0.00147 -0.00589 -3.08748 D11 -1.00320 -0.00002 -0.00028 -0.00001 -0.00030 -1.00350 D12 1.01948 0.00002 0.00022 0.00030 0.00052 1.02000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11891 -0.00003 -0.00050 -0.00031 -0.00081 1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01948 -0.00002 -0.00022 -0.00030 -0.00052 -1.02000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11891 0.00003 0.00050 0.00031 0.00081 -1.11810 D19 1.00320 0.00002 0.00028 0.00001 0.00030 1.00350 D20 2.06298 0.00001 0.00522 0.00050 0.00572 2.06870 D21 -1.06467 0.00002 0.00436 0.00140 0.00576 -1.05891 D22 -0.07395 0.00002 0.00528 0.00057 0.00584 -0.06810 D23 3.08159 0.00003 0.00442 0.00147 0.00589 3.08748 D24 -2.11429 0.00000 0.00516 0.00036 0.00552 -2.10877 D25 1.04125 0.00001 0.00430 0.00126 0.00556 1.04681 D26 -3.13407 0.00002 -0.00084 0.00100 0.00016 -3.13391 D27 0.01330 -0.00001 -0.00095 0.00019 -0.00076 0.01254 D28 -0.00683 0.00001 0.00003 0.00007 0.00011 -0.00672 D29 3.14054 -0.00002 -0.00007 -0.00074 -0.00081 3.13973 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008161 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-7.549290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333518 0.000000 3 H 1.091865 2.093183 0.000000 4 H 2.118962 1.086846 2.436639 0.000000 5 H 2.118138 1.088508 3.076375 1.849593 0.000000 6 C 1.504198 2.521555 2.209235 3.511946 2.789945 7 C 2.540574 3.599267 2.874338 4.485413 3.907303 8 H 2.142847 3.227262 2.558168 4.140335 3.544676 9 H 2.140962 2.646876 3.095710 3.731022 2.459377 10 H 2.772229 3.982317 2.666638 4.699363 4.533665 11 H 2.758078 3.518437 3.174898 4.334971 3.737344 12 C 3.877829 4.884170 4.274435 5.855179 4.988459 13 C 4.884170 6.019071 5.067285 6.941737 6.227537 14 H 4.274435 5.067285 4.887573 6.104205 4.932805 15 H 5.855179 6.941737 6.104205 7.906243 7.048816 16 H 4.988459 6.227537 4.932805 7.048816 6.610970 6 7 8 9 10 6 C 0.000000 7 C 1.548128 0.000000 8 H 1.099720 2.160782 0.000000 9 H 1.097966 2.177847 1.762742 0.000000 10 H 2.177847 1.097966 2.514547 3.082270 0.000000 11 H 2.160782 1.099720 3.059415 2.514547 1.762742 12 C 2.540574 1.504198 2.758078 2.772229 2.140962 13 C 3.599267 2.521555 3.518437 3.982317 2.646876 14 H 2.874338 2.209235 3.174898 2.666638 3.095710 15 H 4.485413 3.511946 4.334971 4.699363 3.731022 16 H 3.907303 2.789945 3.737344 4.533665 2.459377 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.227262 1.333518 0.000000 14 H 2.558168 1.091865 2.093183 0.000000 15 H 4.140335 2.118962 1.086846 2.436639 0.000000 16 H 3.544676 2.118138 1.088508 3.076375 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2704345 1.3349336 1.3145553 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4890234580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\6-31G\E app\KK_opt_631G(d)_E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000005 -0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611704866 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018822 0.000006444 0.000026306 2 6 -0.000013814 -0.000014506 0.000005143 3 1 -0.000008166 -0.000002186 -0.000017373 4 1 0.000009223 0.000006282 -0.000010834 5 1 0.000002809 0.000004999 -0.000005592 6 6 -0.000013001 0.000015569 -0.000036006 7 6 0.000013001 -0.000015569 0.000036006 8 1 -0.000009147 0.000004319 0.000002278 9 1 0.000001030 -0.000003777 0.000008987 10 1 -0.000001030 0.000003777 -0.000008987 11 1 0.000009147 -0.000004319 -0.000002278 12 6 -0.000018822 -0.000006444 -0.000026306 13 6 0.000013814 0.000014506 -0.000005143 14 1 0.000008166 0.000002186 0.000017373 15 1 -0.000009223 -0.000006282 0.000010834 16 1 -0.000002809 -0.000004999 0.000005592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036006 RMS 0.000013080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015552 RMS 0.000006352 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.58D-07 DEPred=-7.55D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03141 0.03198 0.03198 0.03336 0.04029 Eigenvalues --- 0.04033 0.04847 0.05392 0.09210 0.09336 Eigenvalues --- 0.12841 0.12927 0.14644 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21598 0.21944 Eigenvalues --- 0.22000 0.22057 0.27189 0.30238 0.31469 Eigenvalues --- 0.35056 0.35338 0.35419 0.35427 0.36367 Eigenvalues --- 0.36425 0.36647 0.36709 0.36808 0.37873 Eigenvalues --- 0.62894 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.46845691D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90049 0.20340 -0.13708 0.02915 0.00404 Iteration 1 RMS(Cart)= 0.00007874 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R3 2.84252 0.00001 0.00005 0.00002 0.00007 2.84259 R4 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.92554 0.00000 0.00003 0.00000 0.00003 2.92557 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.07485 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.07485 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84252 0.00001 0.00005 0.00002 0.00007 2.84259 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A2 2.18663 0.00000 -0.00003 0.00002 -0.00001 2.18663 A3 2.01984 -0.00001 -0.00005 -0.00003 -0.00008 2.01976 A4 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A5 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A6 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A7 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A8 1.91609 0.00001 0.00001 0.00007 0.00009 1.91617 A9 1.91531 0.00000 0.00001 -0.00003 -0.00003 1.91528 A10 1.88826 0.00000 0.00001 -0.00002 -0.00002 1.88824 A11 1.91300 0.00000 0.00000 -0.00002 -0.00002 1.91299 A12 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A13 1.91300 0.00000 0.00000 -0.00002 -0.00002 1.91299 A14 1.88826 0.00000 0.00001 -0.00002 -0.00002 1.88824 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A17 1.91531 0.00000 0.00001 -0.00003 -0.00003 1.91528 A18 1.91609 0.00001 0.00001 0.00007 0.00009 1.91617 A19 2.18663 0.00000 -0.00003 0.00002 -0.00001 2.18663 A20 2.01984 -0.00001 -0.00005 -0.00003 -0.00008 2.01976 A21 2.07662 0.00001 0.00007 0.00001 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 0.00672 0.00000 0.00001 -0.00001 0.00000 0.00672 D2 -3.13973 -0.00001 -0.00015 -0.00010 -0.00025 -3.13998 D3 3.13391 0.00001 0.00017 0.00004 0.00021 3.13412 D4 -0.01254 0.00000 0.00001 -0.00005 -0.00004 -0.01258 D5 -2.06870 0.00000 0.00011 -0.00004 0.00006 -2.06863 D6 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D7 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D8 1.05891 0.00000 0.00026 0.00000 0.00027 1.05918 D9 -1.04681 0.00001 0.00031 -0.00002 0.00029 -1.04652 D10 -3.08748 0.00000 0.00020 -0.00004 0.00016 -3.08732 D11 -1.00350 -0.00001 -0.00006 -0.00006 -0.00011 -1.00361 D12 1.02000 0.00000 0.00005 -0.00008 -0.00003 1.01997 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11801 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02000 0.00000 -0.00005 0.00008 0.00003 -1.01997 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11801 D19 1.00350 0.00001 0.00006 0.00006 0.00011 1.00361 D20 2.06870 0.00000 -0.00011 0.00004 -0.00006 2.06863 D21 -1.05891 0.00000 -0.00026 0.00000 -0.00027 -1.05918 D22 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D23 3.08748 0.00000 -0.00020 0.00004 -0.00016 3.08732 D24 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D25 1.04681 -0.00001 -0.00031 0.00002 -0.00029 1.04652 D26 -3.13391 -0.00001 -0.00017 -0.00004 -0.00021 -3.13412 D27 0.01254 0.00000 -0.00001 0.00005 0.00004 0.01258 D28 -0.00672 0.00000 -0.00001 0.00001 0.00000 -0.00672 D29 3.13973 0.00001 0.00015 0.00010 0.00025 3.13998 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.570425D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9818 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2849 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7285 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8706 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6513 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4776 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.6719 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7838 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.739 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1892 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.607 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6603 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.607 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.1892 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6719 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6603 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.739 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7838 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2849 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7285 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9818 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8706 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6513 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4776 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.385 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.893 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.5597 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.7183 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -118.5275 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 120.8235 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 3.902 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 60.6711 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -59.9779 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -176.8993 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -57.4963 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.4416 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0621 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4416 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0621 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 57.4963 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 118.5275 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -60.6711 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -3.902 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 176.8993 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -120.8235 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 59.9779 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.5597 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7183 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.385 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333518 0.000000 3 H 1.091865 2.093183 0.000000 4 H 2.118962 1.086846 2.436639 0.000000 5 H 2.118138 1.088508 3.076375 1.849593 0.000000 6 C 1.504198 2.521555 2.209235 3.511946 2.789945 7 C 2.540574 3.599267 2.874338 4.485413 3.907303 8 H 2.142847 3.227262 2.558168 4.140335 3.544676 9 H 2.140962 2.646876 3.095710 3.731022 2.459377 10 H 2.772229 3.982317 2.666638 4.699363 4.533665 11 H 2.758078 3.518437 3.174898 4.334971 3.737344 12 C 3.877829 4.884170 4.274435 5.855179 4.988459 13 C 4.884170 6.019071 5.067285 6.941737 6.227537 14 H 4.274435 5.067285 4.887573 6.104205 4.932805 15 H 5.855179 6.941737 6.104205 7.906243 7.048816 16 H 4.988459 6.227537 4.932805 7.048816 6.610970 6 7 8 9 10 6 C 0.000000 7 C 1.548128 0.000000 8 H 1.099720 2.160782 0.000000 9 H 1.097966 2.177847 1.762742 0.000000 10 H 2.177847 1.097966 2.514547 3.082270 0.000000 11 H 2.160782 1.099720 3.059415 2.514547 1.762742 12 C 2.540574 1.504198 2.758078 2.772229 2.140962 13 C 3.599267 2.521555 3.518437 3.982317 2.646876 14 H 2.874338 2.209235 3.174898 2.666638 3.095710 15 H 4.485413 3.511946 4.334971 4.699363 3.731022 16 H 3.907303 2.789945 3.737344 4.533665 2.459377 11 12 13 14 15 11 H 0.000000 12 C 2.142847 0.000000 13 C 3.227262 1.333518 0.000000 14 H 2.558168 1.091865 2.093183 0.000000 15 H 4.140335 2.118962 1.086846 2.436639 0.000000 16 H 3.544676 2.118138 1.088508 3.076375 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879277 -0.448145 -0.163928 2 6 0 2.999239 0.217088 0.121413 3 1 0 1.892340 -1.539727 -0.142771 4 1 0 3.924765 -0.296535 0.368045 5 1 0 3.034798 1.304996 0.114961 6 6 0 0.557094 0.182566 -0.505462 7 6 0 -0.557094 -0.182566 0.505462 8 1 0 0.235163 -0.145565 -1.504498 9 1 0 0.668118 1.273862 -0.553165 10 1 0 -0.668118 -1.273862 0.553165 11 1 0 -0.235163 0.145565 1.504498 12 6 0 -1.879277 0.448145 0.163928 13 6 0 -2.999239 -0.217088 -0.121413 14 1 0 -1.892340 1.539727 0.142771 15 1 0 -3.924765 0.296535 -0.368045 16 1 0 -3.034798 -1.304996 -0.114961 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2704345 1.3349336 1.3145553 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37518 0.37744 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66973 0.67848 0.68781 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99379 1.10445 Alpha virt. eigenvalues -- 1.17509 1.18922 1.30464 1.30974 1.33679 Alpha virt. eigenvalues -- 1.37829 1.47344 1.48763 1.60918 1.62161 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75444 1.85538 1.90205 Alpha virt. eigenvalues -- 1.91171 1.94120 1.98940 1.99922 2.01710 Alpha virt. eigenvalues -- 2.08911 2.13631 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35736 2.41819 2.46366 2.51929 Alpha virt. eigenvalues -- 2.59882 2.61735 2.78446 2.78810 2.85131 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12835 4.18607 4.32166 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770380 0.684995 0.367102 -0.024703 -0.035273 0.388356 2 C 0.684995 5.007037 -0.047489 0.365379 0.368722 -0.032350 3 H 0.367102 -0.047489 0.610135 -0.008200 0.006120 -0.056889 4 H -0.024703 0.365379 -0.008200 0.568442 -0.043775 0.004904 5 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.012411 6 C 0.388356 -0.032350 -0.056889 0.004904 -0.012411 5.054563 7 C -0.041046 -0.001603 -0.002103 -0.000103 0.000191 0.351926 8 H -0.032382 0.000825 -0.001958 -0.000207 0.000154 0.363101 9 H -0.037940 -0.006778 0.005400 0.000054 0.007092 0.367798 10 H -0.002064 0.000082 0.004039 0.000005 0.000020 -0.038447 11 H 0.000500 0.001655 -0.000168 -0.000051 0.000066 -0.044001 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 -0.041046 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001603 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041046 -0.032382 -0.037940 -0.002064 0.000500 0.003961 2 C -0.001603 0.000825 -0.006778 0.000082 0.001655 -0.000045 3 H -0.002103 -0.001958 0.005400 0.004039 -0.000168 0.000030 4 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 5 H 0.000191 0.000154 0.007092 0.000020 0.000066 -0.000008 6 C 0.351926 0.363101 0.367798 -0.038447 -0.044001 -0.041046 7 C 5.054563 -0.044001 -0.038447 0.367798 0.363101 0.388356 8 H -0.044001 0.596270 -0.035492 -0.004591 0.006300 0.000500 9 H -0.038447 -0.035492 0.597702 0.005352 -0.004591 -0.002064 10 H 0.367798 -0.004591 0.005352 0.597702 -0.035492 -0.037940 11 H 0.363101 0.006300 -0.004591 -0.035492 0.596270 -0.032382 12 C 0.388356 0.000500 -0.002064 -0.037940 -0.032382 4.770380 13 C -0.032350 0.001655 0.000082 -0.006778 0.000825 0.684995 14 H -0.056889 -0.000168 0.004039 0.005400 -0.001958 0.367102 15 H 0.004904 -0.000051 0.000005 0.000054 -0.000207 -0.024703 16 H -0.012411 0.000066 0.000020 0.007092 0.000154 -0.035273 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000103 0.000191 7 C -0.032350 -0.056889 0.004904 -0.012411 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004039 0.000005 0.000020 10 H -0.006778 0.005400 0.000054 0.007092 11 H 0.000825 -0.001958 -0.000207 0.000154 12 C 0.684995 0.367102 -0.024703 -0.035273 13 C 5.007037 -0.047489 0.365379 0.368722 14 H -0.047489 0.610135 -0.008200 0.006120 15 H 0.365379 -0.008200 0.568442 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken charges: 1 1 C -0.041865 2 C -0.340429 3 H 0.123976 4 H 0.138253 5 H 0.134207 6 C -0.301887 7 C -0.301887 8 H 0.149979 9 H 0.137767 10 H 0.137767 11 H 0.149979 12 C -0.041865 13 C -0.340429 14 H 0.123976 15 H 0.138253 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082111 2 C -0.067969 6 C -0.014142 7 C -0.014142 12 C 0.082111 13 C -0.067969 Electronic spatial extent (au): = 926.1746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3698 YY= -35.7659 ZZ= -40.5825 XY= -0.0910 XZ= 1.1398 YZ= 0.1517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1304 YY= 2.4735 ZZ= -2.3431 XY= -0.0910 XZ= 1.1398 YZ= 0.1517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.7079 YYYY= -100.2134 ZZZZ= -84.1588 XXXY= -7.4424 XXXZ= 29.9279 YYYX= 0.5020 YYYZ= 0.9465 ZZZX= 2.7678 ZZZY= 1.8837 XXYY= -187.1842 XXZZ= -216.0958 YYZZ= -33.3680 XXYZ= -1.4624 YYXZ= 1.1873 ZZXY= -0.4448 N-N= 2.114890234580D+02 E-N=-9.649446988998D+02 KE= 2.322230943556D+02 Symmetry AG KE= 1.176805980484D+02 Symmetry AU KE= 1.145424963073D+02 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|6-31G(d)|C6H10|KK2311|25-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||cope_KK_opt_6-31G(d) _E||0,1|C,1.8792772192,-0.4481450071,-0.1639284958|C,2.9992392661,0.21 70882441,0.1214126118|H,1.8923401791,-1.5397265081,-0.1427711918|H,3.9 247649159,-0.2965350103,0.3680454209|H,3.0347981226,1.3049958111,0.114 9606763|C,0.5570936479,0.1825660675,-0.5054615808|C,-0.5570936479,-0.1 825660675,0.5054615808|H,0.2351630388,-0.1455654076,-1.5044980188|H,0. 6681179995,1.273861877,-0.5531652782|H,-0.6681179995,-1.273861877,0.55 31652782|H,-0.2351630388,0.1455654076,1.5044980188|C,-1.8792772192,0.4 481450071,0.1639284958|C,-2.9992392661,-0.2170882441,-0.1214126118|H,- 1.8923401791,1.5397265081,0.1427711918|H,-3.9247649159,0.2965350103,-0 .3680454209|H,-3.0347981226,-1.3049958111,-0.1149606763||Version=EM64W -G09RevD.01|State=1-AG|HF=-234.6117049|RMSD=7.869e-009|RMSF=1.308e-005 |Dipole=0.,0.,0.|Quadrupole=-0.0969455,1.8389794,-1.7420339,-0.0676511 ,0.8473814,0.112809|PG=CI [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 13:44:35 2013.