Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5880. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\C yclohexadiene better.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16798 -0.05929 0. C 1.10169 -0.13141 0.57375 C 1.92471 1.14846 0. C 1.22706 2.35697 -0.0012 C -0.29337 2.28406 -0.57529 C -0.86537 1.14869 -0.00068 H -0.07237 -0.36977 -1.01949 H 1.65092 -1.08408 0.57481 H 3.02439 1.14854 0.00063 H 1.77726 3.30911 -0.00126 H -0.84363 3.23626 -0.57604 H -1.79591 0.97629 -0.49995 H -1.08571 1.38715 1.01887 H -0.78224 -0.77873 0.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.6262 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.6268 estimate D2E/DX2 ! ! R10 R(4,10) 1.0997 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.0998 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.9502 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.4294 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.3962 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.3941 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.3878 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.4237 estimate D2E/DX2 ! ! A16 A(4,5,6) 105.9209 estimate D2E/DX2 ! ! A17 A(4,5,11) 115.4076 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,13) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A23 A(5,6,13) 107.1877 estimate D2E/DX2 ! ! A24 A(12,6,13) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -47.1669 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 75.2277 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -57.6521 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -169.5616 estimate D2E/DX2 ! ! D6 D(14,1,2,8) 57.5586 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 56.71 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.105 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -65.685 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -65.6846 estimate D2E/DX2 ! ! D11 D(7,1,6,12) 56.7103 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 171.9204 estimate D2E/DX2 ! ! D13 D(14,1,6,5) 179.1046 estimate D2E/DX2 ! ! D14 D(14,1,6,12) -58.5004 estimate D2E/DX2 ! ! D15 D(14,1,6,13) 56.7097 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 44.6458 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -158.4265 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 179.9917 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -23.0806 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -45.9303 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 157.0118 estimate D2E/DX2 ! ! D22 D(9,3,4,5) 157.0428 estimate D2E/DX2 ! ! D23 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 44.6761 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 179.9789 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -158.3754 estimate D2E/DX2 ! ! D27 D(10,4,5,11) -23.0725 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -47.2053 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -169.6003 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 75.1896 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 57.5801 estimate D2E/DX2 ! ! D33 D(11,5,6,13) -57.63 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167984 -0.059289 0.000000 2 6 0 1.101695 -0.131407 0.573747 3 6 0 1.924714 1.148462 0.000000 4 6 0 1.227060 2.356971 -0.001199 5 6 0 -0.293371 2.284055 -0.575287 6 6 0 -0.865366 1.148687 -0.000682 7 1 0 -0.072373 -0.369771 -1.019490 8 1 0 1.650919 -1.084084 0.574808 9 1 0 3.024394 1.148542 0.000634 10 1 0 1.777260 3.309114 -0.001258 11 1 0 -0.843632 3.236256 -0.576044 12 1 0 -1.795911 0.976286 -0.499946 13 1 0 -1.085708 1.387154 1.018869 14 1 0 -0.782236 -0.778727 0.500003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.626226 0.000000 4 C 2.790065 2.557011 1.395427 0.000000 5 C 2.416183 3.016777 2.557426 1.626839 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 2.707905 3.187565 2.699806 8 H 2.165414 1.099655 2.321558 3.514584 4.055532 9 H 3.413229 2.379811 1.099680 2.165806 3.553680 10 H 3.889745 3.553055 2.165678 1.099680 2.380707 11 H 3.413055 4.055548 3.514890 2.321929 1.099761 12 H 1.993115 3.282669 3.758010 3.360564 1.993380 13 H 1.993115 2.699794 3.187116 2.707393 1.993380 14 H 1.070000 1.993403 3.360303 3.757802 3.282663 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.412938 2.453928 0.000000 9 H 3.889760 3.596651 2.683418 0.000000 10 H 3.413344 4.241714 4.432607 2.494678 0.000000 11 H 2.165516 3.714151 5.119822 4.433140 2.684169 12 H 1.070000 2.247749 4.157024 4.849287 4.296315 13 H 1.070000 2.875506 3.713937 4.241070 3.595994 14 H 1.993119 1.726270 2.453381 4.295831 4.848993 11 12 13 14 11 H 0.000000 12 H 2.453588 0.000000 13 H 2.453880 1.726267 0.000000 14 H 4.157131 2.259979 2.247745 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674468 -1.109946 -0.154848 2 6 0 1.487289 -0.050490 0.249313 3 6 0 0.686883 1.306227 -0.154763 4 6 0 -0.673763 1.313042 0.154773 5 6 0 -1.487880 -0.036085 -0.249792 6 6 0 -0.685481 -1.103166 0.155059 7 1 0 0.755849 -1.182714 -1.219265 8 1 0 2.559558 -0.056504 0.005498 9 1 0 1.227725 2.255948 -0.276488 10 1 0 -1.204717 2.268245 0.277132 11 1 0 -2.560190 -0.031208 -0.005657 12 1 0 -1.109115 -1.993115 -0.261383 13 1 0 -0.767562 -1.174424 1.219524 14 1 0 1.089353 -2.003728 0.262194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1772680 5.0013981 2.7043922 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4584668885 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.48D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.241768142 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20666 -10.20612 -10.20357 -10.20356 -10.16452 Alpha occ. eigenvalues -- -10.16398 -0.85386 -0.74519 -0.73820 -0.60391 Alpha occ. eigenvalues -- -0.57671 -0.50436 -0.50274 -0.46022 -0.41231 Alpha occ. eigenvalues -- -0.39927 -0.39850 -0.36909 -0.32786 -0.31801 Alpha occ. eigenvalues -- -0.25398 -0.17693 Alpha virt. eigenvalues -- -0.08260 0.00990 0.09873 0.13656 0.13698 Alpha virt. eigenvalues -- 0.15447 0.16270 0.16799 0.19346 0.20036 Alpha virt. eigenvalues -- 0.22810 0.25763 0.27773 0.31381 0.32374 Alpha virt. eigenvalues -- 0.37839 0.48803 0.52495 0.54838 0.54954 Alpha virt. eigenvalues -- 0.56718 0.58192 0.60451 0.62219 0.63189 Alpha virt. eigenvalues -- 0.64159 0.66832 0.73155 0.74754 0.81486 Alpha virt. eigenvalues -- 0.81527 0.84533 0.84968 0.87525 0.88444 Alpha virt. eigenvalues -- 0.90786 0.93119 0.94638 0.97668 0.99296 Alpha virt. eigenvalues -- 1.00578 1.07394 1.10961 1.14804 1.15679 Alpha virt. eigenvalues -- 1.18513 1.35030 1.45242 1.51771 1.52730 Alpha virt. eigenvalues -- 1.62283 1.63719 1.67985 1.71219 1.80107 Alpha virt. eigenvalues -- 1.83514 1.91748 1.93367 1.98321 2.02910 Alpha virt. eigenvalues -- 2.05032 2.11740 2.11939 2.19148 2.20406 Alpha virt. eigenvalues -- 2.28312 2.33911 2.35495 2.42188 2.44763 Alpha virt. eigenvalues -- 2.45787 2.49719 2.67687 2.72245 2.72879 Alpha virt. eigenvalues -- 2.75304 2.84534 2.92626 4.05844 4.13071 Alpha virt. eigenvalues -- 4.26990 4.38939 4.39570 4.55957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943645 0.419131 -0.044017 -0.032291 -0.037760 0.418716 2 C 0.419131 5.115227 0.494131 -0.028305 -0.030444 -0.037766 3 C -0.044017 0.494131 5.002768 0.493392 -0.028281 -0.032261 4 C -0.032291 -0.028305 0.493392 5.003255 0.493860 -0.043986 5 C -0.037760 -0.030444 -0.028281 0.493860 5.115647 0.419086 6 C 0.418716 -0.037766 -0.032261 -0.043986 0.419086 4.943551 7 H 0.361626 -0.072989 -0.019608 -0.000248 0.009135 -0.054277 8 H -0.049552 0.349733 -0.031710 0.002961 0.000303 0.005850 9 H 0.003344 -0.033162 0.349398 -0.048267 0.003616 0.000690 10 H 0.000691 0.003620 -0.048267 0.349369 -0.033106 0.003338 11 H 0.005849 0.000305 0.002953 -0.031692 0.349703 -0.049546 12 H -0.043976 0.008288 -0.000024 0.008187 -0.056924 0.372303 13 H -0.054289 0.009119 -0.000239 -0.019662 -0.072987 0.361684 14 H 0.372321 -0.056897 0.008181 -0.000025 0.008287 -0.043983 7 8 9 10 11 12 1 C 0.361626 -0.049552 0.003344 0.000691 0.005849 -0.043976 2 C -0.072989 0.349733 -0.033162 0.003620 0.000305 0.008288 3 C -0.019608 -0.031710 0.349398 -0.048267 0.002953 -0.000024 4 C -0.000248 0.002961 -0.048267 0.349369 -0.031692 0.008187 5 C 0.009135 0.000303 0.003616 -0.033106 0.349703 -0.056924 6 C -0.054277 0.005850 0.000690 0.003338 -0.049546 0.372303 7 H 0.668866 -0.006903 0.000182 -0.000008 -0.000667 -0.011182 8 H -0.006903 0.602764 -0.002266 -0.000111 0.000017 -0.000202 9 H 0.000182 -0.002266 0.601531 -0.007273 -0.000111 0.000035 10 H -0.000008 -0.000111 -0.007273 0.601474 -0.002259 -0.000256 11 H -0.000667 0.000017 -0.000111 -0.002259 0.602800 -0.004185 12 H -0.011182 -0.000202 0.000035 -0.000256 -0.004185 0.639245 13 H 0.016436 -0.000667 -0.000008 0.000184 -0.006908 -0.036934 14 H -0.036918 -0.004188 -0.000257 0.000035 -0.000202 -0.011268 13 14 1 C -0.054289 0.372321 2 C 0.009119 -0.056897 3 C -0.000239 0.008181 4 C -0.019662 -0.000025 5 C -0.072987 0.008287 6 C 0.361684 -0.043983 7 H 0.016436 -0.036918 8 H -0.000667 -0.004188 9 H -0.000008 -0.000257 10 H 0.000184 0.000035 11 H -0.006908 -0.000202 12 H -0.036934 -0.011268 13 H 0.668910 -0.011178 14 H -0.011178 0.639178 Mulliken charges: 1 1 C -0.263438 2 C -0.139989 3 C -0.146416 4 C -0.146548 5 C -0.140136 6 C -0.263399 7 H 0.146554 8 H 0.133970 9 H 0.132546 10 H 0.132570 11 H 0.133943 12 H 0.136892 13 H 0.146539 14 H 0.136914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020029 2 C -0.006019 3 C -0.013870 4 C -0.013979 5 C -0.006194 6 C 0.020032 Electronic spatial extent (au): = 502.9669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.1984 Z= 0.0014 Tot= 0.1984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0144 YY= -34.4811 ZZ= -39.3225 XY= 0.0026 XZ= -1.3669 YZ= 0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2583 YY= 1.7916 ZZ= -3.0498 XY= 0.0026 XZ= -1.3669 YZ= 0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 4.6205 ZZZ= 0.0038 XYY= 0.0312 XXY= -0.7157 XXZ= -0.0128 XZZ= -0.0094 YZZ= -2.5898 YYZ= 0.0190 XYZ= -1.6185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.2354 YYYY= -296.7305 ZZZZ= -63.9042 XXXY= -0.0579 XXXZ= -5.3705 YYYX= 0.0420 YYYZ= 0.0264 ZZZX= -3.5870 ZZZY= 0.0200 XXYY= -102.6628 XXZZ= -69.4776 YYZZ= -64.5946 XXYZ= 0.0156 YYXZ= -1.2333 ZZXY= 0.0180 N-N= 2.194584668885D+02 E-N=-9.784359673085D+02 KE= 2.312731645005D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023854759 -0.079384987 -0.006236068 2 6 0.140332976 0.094304145 -0.052538524 3 6 -0.027265136 -0.089974279 0.083666505 4 6 -0.091568033 0.021347219 -0.083659058 5 6 0.151916617 0.074492858 0.052486247 6 6 -0.080702032 0.019022031 0.006301457 7 1 0.001230364 -0.016933708 -0.027061018 8 1 -0.003748198 0.005630304 0.005718971 9 1 -0.006551289 -0.001475738 0.006161901 10 1 -0.004582748 -0.004918668 -0.006199347 11 1 0.003016451 -0.006124708 -0.005717789 12 1 -0.025584734 -0.006713227 -0.002147543 13 1 -0.014039088 0.009528018 0.027061932 14 1 -0.018600391 -0.018799259 0.002162334 ------------------------------------------------------------------- Cartesian Forces: Max 0.151916617 RMS 0.051641044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100671669 RMS 0.029075995 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00974 0.01466 0.01868 0.02074 0.02348 Eigenvalues --- 0.02786 0.02951 0.04253 0.05199 0.06534 Eigenvalues --- 0.06854 0.09360 0.09760 0.11023 0.11024 Eigenvalues --- 0.11897 0.13466 0.14279 0.15031 0.16969 Eigenvalues --- 0.17932 0.21873 0.22071 0.22306 0.33709 Eigenvalues --- 0.33718 0.33718 0.33720 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42422 0.44841 0.45235 Eigenvalues --- 0.46438 RFO step: Lambda=-1.41863675D-01 EMin= 9.74461919D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05127583 RMS(Int)= 0.00144501 Iteration 2 RMS(Cart)= 0.00166334 RMS(Int)= 0.00053958 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00053958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.08495 0.00000 0.07882 0.07941 2.71588 R2 2.63584 0.10067 0.00000 0.09191 0.09252 2.72837 R3 2.02201 0.03081 0.00000 0.03247 0.03247 2.05448 R4 2.02201 0.02433 0.00000 0.02564 0.02564 2.04765 R5 3.07312 -0.09861 0.00000 -0.15154 -0.15207 2.92105 R6 2.07805 -0.00674 0.00000 -0.00763 -0.00763 2.07042 R7 2.63697 0.02247 0.00000 0.01811 0.01744 2.65442 R8 2.07809 -0.00655 0.00000 -0.00741 -0.00741 2.07069 R9 3.07428 -0.09869 0.00000 -0.15181 -0.15234 2.92194 R10 2.07809 -0.00655 0.00000 -0.00741 -0.00741 2.07068 R11 2.63643 0.08499 0.00000 0.07885 0.07945 2.71588 R12 2.07825 -0.00681 0.00000 -0.00770 -0.00770 2.07054 R13 2.02201 0.02433 0.00000 0.02565 0.02565 2.04766 R14 2.02201 0.03080 0.00000 0.03247 0.03247 2.05447 A1 2.09437 -0.04347 0.00000 -0.05532 -0.05425 2.04012 A2 1.87078 0.00331 0.00000 0.00158 0.00146 1.87224 A3 1.87078 0.02526 0.00000 0.03627 0.03606 1.90685 A4 1.87078 0.02011 0.00000 0.02548 0.02489 1.89568 A5 1.87078 0.00631 0.00000 0.00900 0.00921 1.88000 A6 1.87699 -0.00998 0.00000 -0.01545 -0.01557 1.86142 A7 1.84918 0.02362 0.00000 0.04779 0.04676 1.89594 A8 2.09406 -0.00149 0.00000 -0.00070 -0.00080 2.09325 A9 2.01462 -0.01306 0.00000 -0.01790 -0.01781 1.99681 A10 2.01404 0.02735 0.00000 0.03614 0.03421 2.04825 A11 2.10127 -0.01199 0.00000 -0.01194 -0.01129 2.08998 A12 2.09427 -0.00925 0.00000 -0.00739 -0.00715 2.08713 A13 2.01390 0.02733 0.00000 0.03613 0.03420 2.04809 A14 2.09407 -0.00921 0.00000 -0.00733 -0.00709 2.08698 A15 2.10179 -0.01203 0.00000 -0.01203 -0.01138 2.09041 A16 1.84867 0.02365 0.00000 0.04788 0.04685 1.89552 A17 2.01424 -0.01305 0.00000 -0.01789 -0.01780 1.99645 A18 2.09411 -0.00150 0.00000 -0.00072 -0.00082 2.09329 A19 2.09440 -0.04347 0.00000 -0.05533 -0.05426 2.04014 A20 1.87078 0.00632 0.00000 0.00900 0.00922 1.87999 A21 1.87078 0.02010 0.00000 0.02546 0.02487 1.89565 A22 1.87078 0.02526 0.00000 0.03627 0.03606 1.90684 A23 1.87078 0.00333 0.00000 0.00161 0.00149 1.87227 A24 1.87698 -0.00998 0.00000 -0.01545 -0.01557 1.86141 D1 -0.82322 -0.00220 0.00000 0.00716 0.00708 -0.81613 D2 3.14078 -0.00637 0.00000 -0.01600 -0.01620 3.12457 D3 1.31297 -0.00363 0.00000 0.00286 0.00320 1.31617 D4 -1.00622 -0.00779 0.00000 -0.02030 -0.02009 -1.02631 D5 -2.95941 -0.00122 0.00000 0.00348 0.00377 -2.95563 D6 1.00459 -0.00539 0.00000 -0.01969 -0.01951 0.98507 D7 0.98978 -0.01785 0.00000 -0.03339 -0.03353 0.95624 D8 3.12597 -0.00959 0.00000 -0.01641 -0.01640 3.10957 D9 -1.14642 -0.00824 0.00000 -0.01745 -0.01744 -1.16386 D10 -1.14641 -0.00824 0.00000 -0.01743 -0.01742 -1.16384 D11 0.98978 0.00002 0.00000 -0.00045 -0.00029 0.98950 D12 3.00058 0.00138 0.00000 -0.00150 -0.00133 2.99925 D13 3.12597 -0.00960 0.00000 -0.01640 -0.01639 3.10957 D14 -1.02103 -0.00134 0.00000 0.00058 0.00075 -1.02028 D15 0.98977 0.00002 0.00000 -0.00047 -0.00030 0.98947 D16 0.77922 -0.01724 0.00000 -0.05270 -0.05216 0.72705 D17 -2.76506 -0.00309 0.00000 -0.01018 -0.00948 -2.77455 D18 3.14145 -0.00813 0.00000 -0.02344 -0.02342 3.11803 D19 -0.40283 0.00601 0.00000 0.01908 0.01926 -0.38357 D20 -0.80164 0.02479 0.00000 0.07979 0.08091 -0.72073 D21 2.74037 0.01147 0.00000 0.03874 0.03944 2.77982 D22 2.74091 0.01143 0.00000 0.03863 0.03934 2.78026 D23 -0.00026 -0.00189 0.00000 -0.00242 -0.00212 -0.00238 D24 0.77974 -0.01723 0.00000 -0.05270 -0.05216 0.72758 D25 3.14122 -0.00812 0.00000 -0.02342 -0.02339 3.11783 D26 -2.76417 -0.00310 0.00000 -0.01022 -0.00953 -2.77370 D27 -0.40269 0.00601 0.00000 0.01906 0.01924 -0.38345 D28 -0.82389 -0.00217 0.00000 0.00721 0.00713 -0.81676 D29 -2.96008 -0.00120 0.00000 0.00353 0.00383 -2.95626 D30 1.31231 -0.00361 0.00000 0.00290 0.00324 1.31555 D31 3.14116 -0.00636 0.00000 -0.01600 -0.01621 3.12495 D32 1.00496 -0.00538 0.00000 -0.01969 -0.01952 0.98545 D33 -1.00583 -0.00780 0.00000 -0.02031 -0.02010 -1.02593 Item Value Threshold Converged? Maximum Force 0.100672 0.000450 NO RMS Force 0.029076 0.000300 NO Maximum Displacement 0.162281 0.001800 NO RMS Displacement 0.051311 0.001200 NO Predicted change in Energy=-6.391026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180406 -0.094469 -0.018531 2 6 0 1.137697 -0.101012 0.554229 3 6 0 1.907891 1.134477 0.034884 4 6 0 1.206519 2.349426 -0.036105 5 6 0 -0.248947 2.300062 -0.555706 6 6 0 -0.902019 1.155522 0.017890 7 1 0 -0.083695 -0.409278 -1.054635 8 1 0 1.723342 -1.026871 0.567754 9 1 0 3.003299 1.142947 0.061325 10 1 0 1.761780 3.293722 -0.062068 11 1 0 -0.757757 3.270351 -0.568958 12 1 0 -1.853436 1.001549 -0.477316 13 1 0 -1.125625 1.397040 1.054051 14 1 0 -0.789186 -0.841212 0.477339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437183 0.000000 3 C 2.423664 1.545752 0.000000 4 C 2.810070 2.521483 1.404657 0.000000 5 C 2.455002 2.986619 2.521772 1.546222 0.000000 6 C 1.443789 2.454991 2.810040 2.423686 1.437180 7 H 1.087184 2.043348 2.745294 3.211308 2.759848 8 H 2.199401 1.095618 2.233704 3.468592 4.027477 9 H 3.416659 2.295835 1.095760 2.166449 3.506671 10 H 3.905615 3.506212 2.166354 1.095758 2.296533 11 H 3.458080 4.027454 3.468755 2.233924 1.095684 12 H 2.052015 3.350613 3.798368 3.372650 2.065591 13 H 2.066027 2.759821 3.210897 2.744881 2.043362 14 H 1.083570 2.065597 3.372438 3.798241 3.350618 6 7 8 9 10 6 C 0.000000 7 H 2.066049 0.000000 8 H 3.457992 2.505783 0.000000 9 H 3.905579 3.631019 2.569605 0.000000 10 H 3.416741 4.254783 4.366427 2.486449 0.000000 11 H 2.199478 3.772255 5.090588 4.366766 2.570126 12 H 1.083574 2.335747 4.242641 4.888559 4.300730 13 H 1.087180 2.965630 3.772061 4.254184 3.630459 14 H 2.052016 1.741043 2.521001 4.300337 4.888361 11 12 13 14 11 H 0.000000 12 H 2.521185 0.000000 13 H 2.505749 1.741036 0.000000 14 H 4.242720 2.332330 2.335714 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697040 -1.136387 -0.173551 2 6 0 1.473442 -0.000686 0.242234 3 6 0 0.696723 1.286613 -0.116822 4 6 0 -0.688355 1.291131 0.116848 5 6 0 -1.473536 0.008539 -0.242670 6 6 0 -0.704353 -1.131835 0.173733 7 1 0 0.786442 -1.210226 -1.254533 8 1 0 2.545305 0.040129 0.019029 9 1 0 1.233122 2.237781 -0.207623 10 1 0 -1.218290 2.245856 0.208244 11 1 0 -2.545113 0.056480 -0.019178 12 1 0 -1.148494 -2.031306 -0.235926 13 1 0 -0.794193 -1.204533 1.254753 14 1 0 1.135455 -2.038435 0.236603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1616070 4.9932812 2.6949519 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6616211729 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.14D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 0.002531 -0.000871 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.309469697 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019036201 -0.051266759 0.003227316 2 6 0.103008697 0.085752184 -0.062527311 3 6 -0.026524796 -0.084463906 0.079684064 4 6 -0.086487647 0.019224211 -0.079698511 5 6 0.125906533 0.046420578 0.062542053 6 6 -0.053939500 0.009138977 -0.003200812 7 1 0.000165734 -0.008274690 -0.013174325 8 1 -0.004612917 0.001802242 0.006778169 9 1 -0.004369159 -0.000743348 0.004520909 10 1 -0.002854021 -0.003399333 -0.004553607 11 1 -0.000744956 -0.004937937 -0.006779805 12 1 -0.013703378 -0.003325401 -0.000533810 13 1 -0.007079702 0.004279768 0.013174930 14 1 -0.009728688 -0.010206586 0.000540740 ------------------------------------------------------------------- Cartesian Forces: Max 0.125906533 RMS 0.043449491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091115427 RMS 0.021364730 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.77D-02 DEPred=-6.39D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 1.0004D+00 Trust test= 1.06D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09106885 RMS(Int)= 0.01941121 Iteration 2 RMS(Cart)= 0.02385303 RMS(Int)= 0.00294532 Iteration 3 RMS(Cart)= 0.00014116 RMS(Int)= 0.00294195 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00294195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71588 0.04993 0.15882 0.00000 0.16166 2.87754 R2 2.72837 0.05677 0.18504 0.00000 0.18806 2.91643 R3 2.05448 0.01497 0.06495 0.00000 0.06495 2.11943 R4 2.04765 0.01275 0.05129 0.00000 0.05129 2.09894 R5 2.92105 -0.09099 -0.30415 0.00000 -0.30697 2.61407 R6 2.07042 -0.00391 -0.01526 0.00000 -0.01526 2.05516 R7 2.65442 0.02307 0.03489 0.00000 0.03103 2.68544 R8 2.07069 -0.00426 -0.01482 0.00000 -0.01482 2.05587 R9 2.92194 -0.09112 -0.30469 0.00000 -0.30751 2.61442 R10 2.07068 -0.00427 -0.01482 0.00000 -0.01482 2.05586 R11 2.71588 0.04995 0.15890 0.00000 0.16174 2.87762 R12 2.07054 -0.00395 -0.01541 0.00000 -0.01541 2.05513 R13 2.04766 0.01275 0.05130 0.00000 0.05130 2.09896 R14 2.05447 0.01496 0.06493 0.00000 0.06493 2.11941 A1 2.04012 -0.02748 -0.10850 0.00000 -0.10234 1.93778 A2 1.87224 0.00082 0.00291 0.00000 0.00256 1.87480 A3 1.90685 0.01776 0.07213 0.00000 0.07066 1.97750 A4 1.89568 0.01236 0.04979 0.00000 0.04626 1.94194 A5 1.88000 0.00391 0.01843 0.00000 0.01979 1.89978 A6 1.86142 -0.00605 -0.03113 0.00000 -0.03179 1.82963 A7 1.89594 0.01688 0.09351 0.00000 0.08785 1.98378 A8 2.09325 -0.00139 -0.00161 0.00000 -0.00226 2.09099 A9 1.99681 -0.00742 -0.03563 0.00000 -0.03506 1.96175 A10 2.04825 0.01745 0.06841 0.00000 0.05761 2.10586 A11 2.08998 -0.00717 -0.02258 0.00000 -0.01950 2.07048 A12 2.08713 -0.00558 -0.01430 0.00000 -0.01275 2.07438 A13 2.04809 0.01745 0.06839 0.00000 0.05761 2.10571 A14 2.08698 -0.00555 -0.01418 0.00000 -0.01263 2.07435 A15 2.09041 -0.00722 -0.02276 0.00000 -0.01969 2.07072 A16 1.89552 0.01691 0.09370 0.00000 0.08803 1.98355 A17 1.99645 -0.00742 -0.03559 0.00000 -0.03504 1.96141 A18 2.09329 -0.00140 -0.00164 0.00000 -0.00230 2.09100 A19 2.04014 -0.02748 -0.10852 0.00000 -0.10236 1.93777 A20 1.87999 0.00391 0.01843 0.00000 0.01979 1.89978 A21 1.89565 0.01235 0.04975 0.00000 0.04624 1.94189 A22 1.90684 0.01776 0.07212 0.00000 0.07065 1.97749 A23 1.87227 0.00083 0.00298 0.00000 0.00263 1.87490 A24 1.86141 -0.00605 -0.03114 0.00000 -0.03180 1.82961 D1 -0.81613 0.00000 0.01417 0.00000 0.01396 -0.80218 D2 3.12457 -0.00618 -0.03241 0.00000 -0.03339 3.09119 D3 1.31617 -0.00196 0.00640 0.00000 0.00849 1.32466 D4 -1.02631 -0.00814 -0.04017 0.00000 -0.03885 -1.06516 D5 -2.95563 0.00040 0.00755 0.00000 0.00932 -2.94632 D6 0.98507 -0.00578 -0.03903 0.00000 -0.03803 0.94705 D7 0.95624 -0.01565 -0.06707 0.00000 -0.06755 0.88869 D8 3.10957 -0.00852 -0.03279 0.00000 -0.03254 3.07704 D9 -1.16386 -0.00725 -0.03489 0.00000 -0.03469 -1.19856 D10 -1.16384 -0.00725 -0.03485 0.00000 -0.03465 -1.19848 D11 0.98950 -0.00012 -0.00057 0.00000 0.00037 0.98986 D12 2.99925 0.00114 -0.00266 0.00000 -0.00179 2.99745 D13 3.10957 -0.00852 -0.03278 0.00000 -0.03252 3.07706 D14 -1.02028 -0.00139 0.00149 0.00000 0.00250 -1.01778 D15 0.98947 -0.00012 -0.00060 0.00000 0.00034 0.98981 D16 0.72705 -0.01609 -0.10433 0.00000 -0.10126 0.62579 D17 -2.77455 -0.00306 -0.01897 0.00000 -0.01531 -2.78986 D18 3.11803 -0.00808 -0.04683 0.00000 -0.04640 3.07163 D19 -0.38357 0.00494 0.03853 0.00000 0.03955 -0.34401 D20 -0.72073 0.02284 0.16181 0.00000 0.16686 -0.55387 D21 2.77982 0.01023 0.07889 0.00000 0.08230 2.86211 D22 2.78026 0.01019 0.07869 0.00000 0.08212 2.86238 D23 -0.00238 -0.00242 -0.00423 0.00000 -0.00244 -0.00482 D24 0.72758 -0.01609 -0.10433 0.00000 -0.10127 0.62631 D25 3.11783 -0.00807 -0.04679 0.00000 -0.04635 3.07148 D26 -2.77370 -0.00308 -0.01906 0.00000 -0.01542 -2.78912 D27 -0.38345 0.00494 0.03848 0.00000 0.03950 -0.34395 D28 -0.81676 0.00002 0.01426 0.00000 0.01404 -0.80271 D29 -2.95626 0.00042 0.00765 0.00000 0.00942 -2.94684 D30 1.31555 -0.00194 0.00649 0.00000 0.00856 1.32411 D31 3.12495 -0.00618 -0.03242 0.00000 -0.03340 3.09154 D32 0.98545 -0.00578 -0.03903 0.00000 -0.03803 0.94742 D33 -1.02593 -0.00815 -0.04020 0.00000 -0.03888 -1.06482 Item Value Threshold Converged? Maximum Force 0.091115 0.000450 NO RMS Force 0.021365 0.000300 NO Maximum Displacement 0.333884 0.001800 NO RMS Displacement 0.099862 0.001200 NO Predicted change in Energy=-7.943018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201789 -0.162334 -0.054591 2 6 0 1.203748 -0.029881 0.516049 3 6 0 1.868078 1.108782 0.096940 4 6 0 1.164317 2.327839 -0.098196 5 6 0 -0.154125 2.321729 -0.517396 6 6 0 -0.971441 1.170946 0.054022 7 1 0 -0.101025 -0.487970 -1.123089 8 1 0 1.855671 -0.899510 0.554626 9 1 0 2.953440 1.134569 0.166890 10 1 0 1.729404 3.254866 -0.167869 11 1 0 -0.581073 3.321211 -0.555750 12 1 0 -1.963545 1.053164 -0.431321 13 1 0 -1.202534 1.421273 1.122566 14 1 0 -0.799668 -0.962431 0.431274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522730 0.000000 3 C 2.433731 1.383308 0.000000 4 C 2.840618 2.436739 1.421076 0.000000 5 C 2.527257 2.905494 2.436792 1.383494 0.000000 6 C 1.543307 2.527232 2.840524 2.433729 1.522769 7 H 1.121552 2.144539 2.813442 3.252733 2.874732 8 H 2.268858 1.087542 2.059823 3.364511 3.945237 9 H 3.418549 2.130559 1.087920 2.166824 3.396257 10 H 3.926779 3.396118 2.166801 1.087913 2.130867 11 H 3.539789 3.945143 3.364400 2.059740 1.087530 12 H 2.173280 3.478828 3.868267 3.394008 2.211485 13 H 2.212465 2.874700 3.252417 2.813202 2.144635 14 H 1.110711 2.211450 3.393902 3.868263 3.478851 6 7 8 9 10 6 C 0.000000 7 H 2.212513 0.000000 8 H 3.539768 2.610125 0.000000 9 H 3.926673 3.691400 2.343697 0.000000 10 H 3.418556 4.274544 4.218623 2.471030 0.000000 11 H 2.268887 3.881002 4.998514 4.218578 2.343748 12 H 1.110721 2.514481 4.401300 4.953911 4.307525 13 H 1.121541 3.146664 3.880877 4.274066 3.691009 14 H 2.173275 1.768971 2.658947 4.307334 4.953864 11 12 13 14 11 H 0.000000 12 H 2.659088 0.000000 13 H 2.610119 1.768957 0.000000 14 H 4.401317 2.482197 2.514404 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754715 -1.177546 -0.208460 2 6 0 1.433020 0.112673 0.231930 3 6 0 0.696590 1.250091 -0.046447 4 6 0 -0.721374 1.236014 0.046489 5 6 0 -1.435009 0.084027 -0.232267 6 6 0 -0.731102 -1.192291 0.208586 7 1 0 0.865390 -1.251862 -1.322061 8 1 0 2.496343 0.253058 0.051970 9 1 0 1.210837 2.208108 -0.082823 10 1 0 -1.254477 2.183641 0.083362 11 1 0 -2.500842 0.203392 -0.052063 12 1 0 -1.205822 -2.115092 -0.187368 13 1 0 -0.840214 -1.268489 1.322203 14 1 0 1.247738 -2.090559 0.187792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1107441 5.0126682 2.6914922 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2460963149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.27D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000035 0.005736 -0.006588 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.381052191 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011015162 -0.010796016 0.015950048 2 6 0.020228663 0.015802789 -0.057130428 3 6 0.001355095 -0.027497166 0.054229439 4 6 -0.023272212 0.014868913 -0.054255778 5 6 0.023966841 0.009657758 0.057213856 6 6 -0.014878580 -0.004159928 -0.015971300 7 1 -0.001351192 0.006402003 0.009923119 8 1 -0.006470699 -0.007695593 0.009680119 9 1 0.001255368 0.001729518 0.001908966 10 1 0.002114122 0.000226734 -0.001931679 11 1 -0.009927664 -0.001748873 -0.009688532 12 1 0.007622489 0.001959582 0.001333250 13 1 0.004865263 -0.004364650 -0.009923509 14 1 0.005507667 0.005614929 -0.001337570 ------------------------------------------------------------------- Cartesian Forces: Max 0.057213856 RMS 0.020161075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025335506 RMS 0.006943965 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00860 0.01364 0.01495 0.01911 0.02329 Eigenvalues --- 0.02422 0.02504 0.04658 0.05509 0.06670 Eigenvalues --- 0.07168 0.09122 0.09895 0.09931 0.10844 Eigenvalues --- 0.12563 0.13154 0.15275 0.15618 0.18007 Eigenvalues --- 0.18196 0.22037 0.22214 0.24775 0.33710 Eigenvalues --- 0.33717 0.33718 0.33772 0.36018 0.37230 Eigenvalues --- 0.37230 0.37233 0.38455 0.44356 0.44441 Eigenvalues --- 0.45920 RFO step: Lambda=-2.97844345D-02 EMin= 8.60045399D-03 Quartic linear search produced a step of 0.15297. Iteration 1 RMS(Cart)= 0.04117107 RMS(Int)= 0.01673249 Iteration 2 RMS(Cart)= 0.01402742 RMS(Int)= 0.00406075 Iteration 3 RMS(Cart)= 0.00030395 RMS(Int)= 0.00405369 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00405369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87754 -0.00213 0.02473 -0.02297 0.00405 2.88159 R2 2.91643 -0.00301 0.02877 -0.03310 -0.00365 2.91278 R3 2.11943 -0.01143 0.00994 -0.03826 -0.02832 2.09110 R4 2.09894 -0.00759 0.00785 -0.02650 -0.01866 2.08029 R5 2.61407 -0.01818 -0.04696 -0.02194 -0.07059 2.54348 R6 2.05516 0.00262 -0.00233 0.00970 0.00737 2.06252 R7 2.68544 0.02534 0.00475 0.05626 0.05861 2.74406 R8 2.05587 0.00142 -0.00227 0.00616 0.00390 2.05977 R9 2.61442 -0.01831 -0.04704 -0.02249 -0.07123 2.54320 R10 2.05586 0.00142 -0.00227 0.00616 0.00389 2.05975 R11 2.87762 -0.00214 0.02474 -0.02298 0.00405 2.88167 R12 2.05513 0.00263 -0.00236 0.00976 0.00741 2.06254 R13 2.09896 -0.00760 0.00785 -0.02651 -0.01867 2.08029 R14 2.11941 -0.01143 0.00993 -0.03825 -0.02832 2.09109 A1 1.93778 0.00155 -0.01565 0.02643 0.00812 1.94590 A2 1.87480 -0.00291 0.00039 -0.02021 -0.01685 1.85795 A3 1.97750 0.00169 0.01081 -0.00229 0.00694 1.98444 A4 1.94194 -0.00196 0.00708 -0.03408 -0.02902 1.91292 A5 1.89978 -0.00019 0.00303 0.00757 0.01389 1.91368 A6 1.82963 0.00171 -0.00486 0.02008 0.01487 1.84450 A7 1.98378 0.00587 0.01344 0.05630 0.06027 2.04406 A8 2.09099 -0.00393 -0.00035 -0.00597 -0.01409 2.07690 A9 1.96175 0.00538 -0.00536 0.07310 0.06586 2.02762 A10 2.10586 -0.00048 0.00881 0.03014 0.02307 2.12893 A11 2.07048 0.00290 -0.00298 0.01852 0.01399 2.08447 A12 2.07438 -0.00008 -0.00195 -0.00290 -0.00676 2.06762 A13 2.10571 -0.00045 0.00881 0.03028 0.02323 2.12893 A14 2.07435 -0.00008 -0.00193 -0.00294 -0.00676 2.06758 A15 2.07072 0.00287 -0.00301 0.01833 0.01379 2.08451 A16 1.98355 0.00590 0.01347 0.05650 0.06048 2.04402 A17 1.96141 0.00539 -0.00536 0.07324 0.06599 2.02740 A18 2.09100 -0.00394 -0.00035 -0.00595 -0.01410 2.07689 A19 1.93777 0.00155 -0.01566 0.02648 0.00815 1.94593 A20 1.89978 -0.00020 0.00303 0.00756 0.01389 1.91367 A21 1.94189 -0.00196 0.00707 -0.03406 -0.02900 1.91289 A22 1.97749 0.00169 0.01081 -0.00228 0.00695 1.98444 A23 1.87490 -0.00292 0.00040 -0.02030 -0.01693 1.85797 A24 1.82961 0.00171 -0.00486 0.02010 0.01488 1.84449 D1 -0.80218 0.00648 0.00214 0.11478 0.12029 -0.68189 D2 3.09119 -0.00543 -0.00511 -0.07586 -0.07746 3.01372 D3 1.32466 0.00312 0.00130 0.07578 0.07890 1.40356 D4 -1.06516 -0.00879 -0.00594 -0.11485 -0.11885 -1.18401 D5 -2.94632 0.00432 0.00143 0.08640 0.09023 -2.85609 D6 0.94705 -0.00759 -0.00582 -0.10423 -0.10752 0.83953 D7 0.88869 -0.00761 -0.01033 -0.06709 -0.07431 0.81439 D8 3.07704 -0.00453 -0.00498 -0.04628 -0.04929 3.02775 D9 -1.19856 -0.00366 -0.00531 -0.03654 -0.03963 -1.23819 D10 -1.19848 -0.00367 -0.00530 -0.03660 -0.03969 -1.23817 D11 0.98986 -0.00059 0.00006 -0.01579 -0.01467 0.97520 D12 2.99745 0.00028 -0.00027 -0.00605 -0.00501 2.99244 D13 3.07706 -0.00453 -0.00497 -0.04632 -0.04932 3.02774 D14 -1.01778 -0.00145 0.00038 -0.02551 -0.02430 -1.04208 D15 0.98981 -0.00058 0.00005 -0.01576 -0.01464 0.97516 D16 0.62579 -0.01333 -0.01549 -0.24431 -0.26156 0.36423 D17 -2.78986 -0.00367 -0.00234 -0.05590 -0.05933 -2.84919 D18 3.07163 -0.00642 -0.00710 -0.10205 -0.10418 2.96746 D19 -0.34401 0.00323 0.00605 0.08636 0.09806 -0.24596 D20 -0.55387 0.01713 0.02552 0.33027 0.35565 -0.19823 D21 2.86211 0.00701 0.01259 0.13833 0.15236 3.01447 D22 2.86238 0.00700 0.01256 0.13813 0.15215 3.01452 D23 -0.00482 -0.00312 -0.00037 -0.05381 -0.05114 -0.05596 D24 0.62631 -0.01334 -0.01549 -0.24450 -0.26177 0.36454 D25 3.07148 -0.00642 -0.00709 -0.10208 -0.10418 2.96729 D26 -2.78912 -0.00369 -0.00236 -0.05624 -0.05971 -2.84882 D27 -0.34395 0.00323 0.00604 0.08618 0.09787 -0.24608 D28 -0.80271 0.00650 0.00215 0.11499 0.12051 -0.68221 D29 -2.94684 0.00433 0.00144 0.08658 0.09042 -2.85642 D30 1.32411 0.00314 0.00131 0.07600 0.07912 1.40323 D31 3.09154 -0.00544 -0.00511 -0.07597 -0.07758 3.01397 D32 0.94742 -0.00761 -0.00582 -0.10438 -0.10766 0.83976 D33 -1.06482 -0.00880 -0.00595 -0.11496 -0.11897 -1.18378 Item Value Threshold Converged? Maximum Force 0.025336 0.000450 NO RMS Force 0.006944 0.000300 NO Maximum Displacement 0.204287 0.001800 NO RMS Displacement 0.050676 0.001200 NO Predicted change in Energy=-2.584456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207093 -0.163864 -0.059724 2 6 0 1.221465 -0.032401 0.457163 3 6 0 1.873161 1.110962 0.175031 4 6 0 1.168646 2.331131 -0.176280 5 6 0 -0.147264 2.338370 -0.458262 6 6 0 -0.975369 1.167096 0.059156 7 1 0 -0.129576 -0.453917 -1.124780 8 1 0 1.837663 -0.929148 0.543118 9 1 0 2.957954 1.147736 0.274682 10 1 0 1.742868 3.252202 -0.275974 11 1 0 -0.615635 3.320478 -0.544020 12 1 0 -1.958582 1.071549 -0.426659 13 1 0 -1.187401 1.379460 1.124243 14 1 0 -0.781376 -0.967400 0.426461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524871 0.000000 3 C 2.451070 1.345952 0.000000 4 C 2.851534 2.447514 1.452092 0.000000 5 C 2.534479 2.886516 2.447387 1.345803 0.000000 6 C 1.541374 2.534419 2.851438 2.450960 1.524913 7 H 1.106564 2.122623 2.854700 3.215825 2.870788 8 H 2.264973 1.091441 2.073355 3.405075 3.952135 9 H 3.442331 2.107467 1.089981 2.192125 3.405465 10 H 3.939368 3.405579 2.192097 1.089973 2.107348 11 H 3.541481 3.952101 3.404864 2.073089 1.091450 12 H 2.174535 3.480308 3.878896 3.380650 2.210589 13 H 2.178217 2.870711 3.215607 2.854469 2.122667 14 H 1.100840 2.210551 3.380735 3.878942 3.480366 6 7 8 9 10 6 C 0.000000 7 H 2.178245 0.000000 8 H 3.541413 2.622548 0.000000 9 H 3.939270 3.749217 2.374986 0.000000 10 H 3.442207 4.238141 4.261876 2.491673 0.000000 11 H 2.265013 3.849623 5.025919 4.261645 2.374667 12 H 1.100843 2.481871 4.399401 4.966891 4.298684 13 H 1.106556 3.088425 3.849466 4.237855 3.748899 14 H 2.174539 1.759221 2.621914 4.298770 4.966917 11 12 13 14 11 H 0.000000 12 H 2.622015 0.000000 13 H 2.622512 1.759212 0.000000 14 H 4.399455 2.504185 2.481835 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856282 -1.113830 -0.211713 2 6 0 1.414614 0.251440 0.174982 3 6 0 0.597637 1.311401 0.031394 4 6 0 -0.845875 1.166824 -0.031379 5 6 0 -1.436340 -0.033956 -0.175138 6 6 0 -0.618411 -1.261416 0.211763 7 1 0 0.935023 -1.184086 -1.313234 8 1 0 2.480755 0.443909 0.042532 9 1 0 1.019780 2.316307 0.027172 10 1 0 -1.458904 2.068055 -0.026948 11 1 0 -2.519461 -0.056568 -0.042470 12 1 0 -1.024010 -2.205737 -0.182702 13 1 0 -0.681646 -1.345723 1.313290 14 1 0 1.441018 -1.958939 0.182904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1070081 5.0175596 2.6745989 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5820078018 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.19D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998990 0.000093 -0.001793 -0.044903 Ang= 5.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.404730770 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629438 -0.001180555 0.008822820 2 6 0.001102460 -0.006888514 -0.032664485 3 6 0.006061503 0.003389530 0.019196136 4 6 0.006134177 0.003526018 -0.019168641 5 6 -0.005573529 0.004422020 0.032678806 6 6 -0.001839988 -0.000818680 -0.008848912 7 1 -0.000951901 0.000889365 0.001814140 8 1 -0.005734031 -0.001730030 0.008708833 9 1 -0.001056739 0.001957379 0.002373376 10 1 0.001173415 -0.001889936 -0.002379082 11 1 -0.004386123 -0.004109840 -0.008719502 12 1 0.003257831 0.001753676 -0.001041271 13 1 0.000294963 -0.001263391 -0.001812450 14 1 0.003147399 0.001942959 0.001040233 ------------------------------------------------------------------- Cartesian Forces: Max 0.032678806 RMS 0.009151093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007917712 RMS 0.003273331 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.37D-02 DEPred=-2.58D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 8.4853D-01 2.1911D+00 Trust test= 9.16D-01 RLast= 7.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00779 0.01245 0.01479 0.01780 0.01957 Eigenvalues --- 0.02191 0.02361 0.04635 0.05430 0.06741 Eigenvalues --- 0.07189 0.09288 0.09923 0.10048 0.11825 Eigenvalues --- 0.13075 0.13927 0.15913 0.15975 0.19187 Eigenvalues --- 0.19455 0.22029 0.22130 0.28980 0.33710 Eigenvalues --- 0.33716 0.33718 0.33821 0.34489 0.37230 Eigenvalues --- 0.37230 0.37260 0.38504 0.43110 0.44345 Eigenvalues --- 0.45491 RFO step: Lambda=-1.12018126D-02 EMin= 7.78510964D-03 Quartic linear search produced a step of 0.74771. Iteration 1 RMS(Cart)= 0.05500097 RMS(Int)= 0.01810140 Iteration 2 RMS(Cart)= 0.01599279 RMS(Int)= 0.00801281 Iteration 3 RMS(Cart)= 0.00033654 RMS(Int)= 0.00800824 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00800823 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00800823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88159 -0.00539 0.00302 -0.01882 -0.01205 2.86953 R2 2.91278 -0.00202 -0.00273 -0.00564 -0.00703 2.90575 R3 2.09110 -0.00205 -0.02118 0.01007 -0.01111 2.07999 R4 2.08029 -0.00260 -0.01395 0.00145 -0.01250 2.06778 R5 2.54348 0.00630 -0.05278 0.07695 0.02201 2.56549 R6 2.06252 -0.00113 0.00551 -0.01047 -0.00496 2.05756 R7 2.74406 0.00601 0.04382 -0.01400 0.02467 2.76873 R8 2.05977 -0.00077 0.00291 -0.00655 -0.00364 2.05613 R9 2.54320 0.00647 -0.05326 0.07860 0.02318 2.56638 R10 2.05975 -0.00076 0.00291 -0.00651 -0.00360 2.05615 R11 2.88167 -0.00543 0.00303 -0.01893 -0.01217 2.86950 R12 2.06254 -0.00113 0.00554 -0.01051 -0.00497 2.05757 R13 2.08029 -0.00260 -0.01396 0.00145 -0.01251 2.06778 R14 2.09109 -0.00204 -0.02117 0.01007 -0.01110 2.07999 A1 1.94590 0.00158 0.00607 0.00638 0.00883 1.95473 A2 1.85795 -0.00138 -0.01260 -0.00112 -0.00728 1.85068 A3 1.98444 -0.00050 0.00519 -0.01281 -0.01220 1.97224 A4 1.91292 -0.00024 -0.02170 0.01809 -0.00748 1.90544 A5 1.91368 -0.00033 0.01039 -0.00812 0.00797 1.92165 A6 1.84450 0.00080 0.01112 -0.00116 0.00947 1.85397 A7 2.04406 0.00367 0.04507 0.02841 0.05285 2.09690 A8 2.07690 -0.00351 -0.01053 0.01722 -0.01457 2.06233 A9 2.02762 0.00345 0.04925 0.03621 0.07006 2.09767 A10 2.12893 -0.00320 0.01725 -0.01714 -0.01871 2.11022 A11 2.08447 0.00315 0.01046 0.01552 0.02479 2.10926 A12 2.06762 0.00024 -0.00505 0.00053 -0.00544 2.06218 A13 2.12893 -0.00321 0.01737 -0.01732 -0.01877 2.11016 A14 2.06758 0.00025 -0.00506 0.00056 -0.00541 2.06217 A15 2.08451 0.00316 0.01031 0.01569 0.02481 2.10932 A16 2.04402 0.00364 0.04522 0.02816 0.05269 2.09671 A17 2.02740 0.00348 0.04934 0.03657 0.07046 2.09786 A18 2.07689 -0.00351 -0.01055 0.01731 -0.01457 2.06233 A19 1.94593 0.00156 0.00610 0.00625 0.00874 1.95467 A20 1.91367 -0.00033 0.01038 -0.00805 0.00804 1.92171 A21 1.91289 -0.00023 -0.02168 0.01808 -0.00748 1.90541 A22 1.98444 -0.00050 0.00519 -0.01275 -0.01214 1.97230 A23 1.85797 -0.00138 -0.01266 -0.00112 -0.00734 1.85063 A24 1.84449 0.00080 0.01112 -0.00115 0.00949 1.85398 D1 -0.68189 0.00329 0.08994 0.02989 0.12496 -0.55692 D2 3.01372 -0.00461 -0.05792 -0.13509 -0.18530 2.82842 D3 1.40356 0.00304 0.05899 0.05472 0.11631 1.51987 D4 -1.18401 -0.00486 -0.08887 -0.11025 -0.19396 -1.37797 D5 -2.85609 0.00287 0.06747 0.04566 0.11676 -2.73933 D6 0.83953 -0.00504 -0.08039 -0.11932 -0.19351 0.64602 D7 0.81439 -0.00251 -0.05556 -0.02381 -0.07012 0.74427 D8 3.02775 -0.00225 -0.03685 -0.04193 -0.07332 2.95443 D9 -1.23819 -0.00161 -0.02963 -0.03763 -0.06161 -1.29980 D10 -1.23817 -0.00162 -0.02967 -0.03772 -0.06174 -1.29991 D11 0.97520 -0.00136 -0.01097 -0.05584 -0.06495 0.91025 D12 2.99244 -0.00072 -0.00375 -0.05153 -0.05324 2.93920 D13 3.02774 -0.00226 -0.03687 -0.04197 -0.07339 2.95435 D14 -1.04208 -0.00200 -0.01817 -0.06009 -0.07660 -1.11868 D15 0.97516 -0.00135 -0.01095 -0.05579 -0.06489 0.91028 D16 0.36423 -0.00560 -0.19557 -0.05227 -0.25369 0.11054 D17 -2.84919 -0.00241 -0.04436 -0.07011 -0.12133 -2.97052 D18 2.96746 -0.00015 -0.07789 0.10206 0.03596 3.00342 D19 -0.24596 0.00305 0.07332 0.08422 0.16832 -0.07763 D20 -0.19823 0.00792 0.26592 0.07424 0.33472 0.13649 D21 3.01447 0.00463 0.11392 0.09122 0.20470 -3.06402 D22 3.01452 0.00463 0.11376 0.09131 0.20462 -3.06404 D23 -0.05596 0.00135 -0.03824 0.10830 0.07459 0.01863 D24 0.36454 -0.00561 -0.19572 -0.05253 -0.25412 0.11043 D25 2.96729 -0.00015 -0.07790 0.10202 0.03597 3.00326 D26 -2.84882 -0.00242 -0.04464 -0.07029 -0.12183 -2.97065 D27 -0.24608 0.00305 0.07318 0.08425 0.16826 -0.07782 D28 -0.68221 0.00331 0.09010 0.03022 0.12545 -0.55676 D29 -2.85642 0.00288 0.06761 0.04595 0.11717 -2.73925 D30 1.40323 0.00305 0.05916 0.05496 0.11671 1.51993 D31 3.01397 -0.00461 -0.05800 -0.13509 -0.18536 2.82861 D32 0.83976 -0.00504 -0.08050 -0.11936 -0.19364 0.64612 D33 -1.18378 -0.00487 -0.08895 -0.11035 -0.19411 -1.37789 Item Value Threshold Converged? Maximum Force 0.007918 0.000450 NO RMS Force 0.003273 0.000300 NO Maximum Displacement 0.218635 0.001800 NO RMS Displacement 0.062246 0.001200 NO Predicted change in Energy=-1.209167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211863 -0.161772 -0.083994 2 6 0 1.234598 -0.043805 0.362833 3 6 0 1.897125 1.133021 0.224249 4 6 0 1.200007 2.340687 -0.225450 5 6 0 -0.150921 2.355581 -0.363749 6 6 0 -0.976169 1.161935 0.083393 7 1 0 -0.179581 -0.428077 -1.151490 8 1 0 1.784166 -0.960148 0.572136 9 1 0 2.970848 1.191763 0.390188 10 1 0 1.787935 3.241021 -0.391670 11 1 0 -0.669779 3.289696 -0.572909 12 1 0 -1.947130 1.101591 -0.417524 13 1 0 -1.190340 1.323170 1.150931 14 1 0 -0.749435 -0.972409 0.417212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518492 0.000000 3 C 2.493859 1.357597 0.000000 4 C 2.876749 2.456232 1.465148 0.000000 5 C 2.533583 2.864374 2.456601 1.358070 0.000000 6 C 1.537654 2.533651 2.876890 2.494110 1.518474 7 H 1.100685 2.107306 2.939795 3.229066 2.893115 8 H 2.247676 1.088815 2.124887 3.445707 3.951519 9 H 3.490924 2.131183 1.088056 2.198844 3.415894 10 H 3.958895 3.415485 2.198850 1.088066 2.131653 11 H 3.515871 3.951518 3.446114 2.125429 1.088821 12 H 2.172205 3.470487 3.897583 3.387731 2.191290 13 H 2.165066 2.893103 3.229139 2.939987 2.107254 14 H 1.094223 2.191266 3.387382 3.897428 3.470395 6 7 8 9 10 6 C 0.000000 7 H 2.165093 0.000000 8 H 3.515901 2.666512 0.000000 9 H 3.959035 3.863399 2.464151 0.000000 10 H 3.491211 4.232106 4.310308 2.491996 0.000000 11 H 2.247659 3.794323 5.039261 4.310805 2.464868 12 H 1.094222 2.450065 4.376387 4.984680 4.304478 13 H 1.100683 3.064253 3.794237 4.232196 3.863662 14 H 2.172157 1.755522 2.538363 4.304053 4.984529 11 12 13 14 11 H 0.000000 12 H 2.538419 0.000000 13 H 2.666426 1.755528 0.000000 14 H 4.376325 2.536283 2.449985 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201908 0.740023 -0.222622 2 6 0 -0.112092 1.428029 0.102754 3 6 0 -1.271834 0.722358 0.093002 4 6 0 -1.266937 -0.730926 -0.093007 5 6 0 -0.102022 -1.428948 -0.102724 6 6 0 1.207126 -0.731761 0.222583 7 1 0 1.306786 0.786947 -1.317294 8 1 0 -0.133630 2.516589 0.112330 9 1 0 -2.232820 1.227229 0.167020 10 1 0 -2.224509 -1.242257 -0.167073 11 1 0 -0.115964 -2.517639 -0.112147 12 1 0 2.079904 -1.246573 -0.190393 13 1 0 1.312301 -0.777901 1.317258 14 1 0 2.071037 1.260948 0.190386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0440630 4.9939910 2.6488282 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8710762438 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.61D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.740335 0.001080 -0.000985 -0.672237 Ang= 84.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416399254 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004772226 0.004336202 0.000100853 2 6 0.005295635 0.007920559 -0.008928347 3 6 -0.007798853 -0.010111052 -0.000075541 4 6 -0.013111540 -0.001654224 0.000022686 5 6 0.009980231 0.000602802 0.008970096 6 6 0.006166844 0.001967711 -0.000091917 7 1 -0.002137100 -0.001305374 -0.002284779 8 1 -0.000864135 0.000893664 0.003695588 9 1 -0.000757289 -0.000477275 0.002337770 10 1 -0.000815442 -0.000417005 -0.002334913 11 1 0.000369790 -0.001192924 -0.003697546 12 1 -0.000213137 0.001645806 -0.001987145 13 1 -0.002207312 -0.001199506 0.002289282 14 1 0.001320084 -0.001009384 0.001983913 ------------------------------------------------------------------- Cartesian Forces: Max 0.013111540 RMS 0.004502825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945682 RMS 0.002685417 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.17D-02 DEPred=-1.21D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6593D+00 Trust test= 9.65D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01086 0.01262 0.01470 0.01728 Eigenvalues --- 0.02145 0.02320 0.04648 0.05479 0.06734 Eigenvalues --- 0.07149 0.09521 0.09992 0.10156 0.12298 Eigenvalues --- 0.14113 0.15480 0.15937 0.15982 0.20248 Eigenvalues --- 0.20401 0.22014 0.22049 0.32641 0.33711 Eigenvalues --- 0.33717 0.33718 0.33829 0.35114 0.37230 Eigenvalues --- 0.37230 0.37261 0.39065 0.43513 0.44168 Eigenvalues --- 0.45524 RFO step: Lambda=-4.94570151D-03 EMin= 7.61828860D-03 Quartic linear search produced a step of 0.28042. Iteration 1 RMS(Cart)= 0.03818338 RMS(Int)= 0.00384776 Iteration 2 RMS(Cart)= 0.00235112 RMS(Int)= 0.00316276 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00316276 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00316276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86953 -0.00483 -0.00338 -0.01071 -0.01305 2.85649 R2 2.90575 -0.00048 -0.00197 0.00081 -0.00135 2.90440 R3 2.07999 0.00247 -0.00312 0.00382 0.00071 2.08070 R4 2.06778 0.00101 -0.00351 0.00028 -0.00322 2.06456 R5 2.56549 -0.01348 0.00617 -0.07070 -0.06490 2.50059 R6 2.05756 -0.00048 -0.00139 -0.00069 -0.00208 2.05548 R7 2.76873 0.00010 0.00692 0.00969 0.01533 2.78406 R8 2.05613 -0.00042 -0.00102 -0.00090 -0.00192 2.05420 R9 2.56638 -0.01395 0.00650 -0.07335 -0.06722 2.49916 R10 2.05615 -0.00043 -0.00101 -0.00095 -0.00196 2.05419 R11 2.86950 -0.00478 -0.00341 -0.01059 -0.01296 2.85654 R12 2.05757 -0.00049 -0.00139 -0.00073 -0.00212 2.05545 R13 2.06778 0.00101 -0.00351 0.00028 -0.00323 2.06455 R14 2.07999 0.00247 -0.00311 0.00384 0.00073 2.08072 A1 1.95473 -0.00068 0.00248 -0.00275 0.00023 1.95496 A2 1.85068 0.00123 -0.00204 0.01434 0.01411 1.86479 A3 1.97224 -0.00101 -0.00342 -0.01666 -0.02223 1.95001 A4 1.90544 0.00012 -0.00210 0.00424 0.00046 1.90590 A5 1.92165 0.00064 0.00223 -0.00002 0.00346 1.92510 A6 1.85397 -0.00023 0.00266 0.00239 0.00514 1.85911 A7 2.09690 -0.00120 0.01482 0.00004 0.00762 2.10452 A8 2.06233 0.00110 -0.00409 0.00599 -0.00851 2.05382 A9 2.09767 0.00048 0.01964 0.01600 0.02576 2.12343 A10 2.11022 0.00148 -0.00525 0.00699 0.00039 2.11061 A11 2.10926 -0.00184 0.00695 -0.00729 -0.00105 2.10820 A12 2.06218 0.00038 -0.00153 0.00424 0.00204 2.06422 A13 2.11016 0.00151 -0.00526 0.00716 0.00054 2.11070 A14 2.06217 0.00038 -0.00152 0.00429 0.00211 2.06429 A15 2.10932 -0.00187 0.00696 -0.00753 -0.00128 2.10804 A16 2.09671 -0.00111 0.01477 0.00054 0.00807 2.10478 A17 2.09786 0.00040 0.01976 0.01554 0.02540 2.12326 A18 2.06233 0.00108 -0.00408 0.00592 -0.00860 2.05373 A19 1.95467 -0.00063 0.00245 -0.00246 0.00050 1.95517 A20 1.92171 0.00062 0.00226 -0.00023 0.00328 1.92499 A21 1.90541 0.00012 -0.00210 0.00431 0.00052 1.90593 A22 1.97230 -0.00103 -0.00341 -0.01681 -0.02235 1.94994 A23 1.85063 0.00122 -0.00206 0.01437 0.01412 1.86475 A24 1.85398 -0.00022 0.00266 0.00235 0.00510 1.85908 D1 -0.55692 -0.00003 0.03504 0.00665 0.04269 -0.51423 D2 2.82842 -0.00182 -0.05196 -0.09601 -0.14490 2.68352 D3 1.51987 0.00051 0.03262 0.01917 0.05225 1.57212 D4 -1.37797 -0.00128 -0.05439 -0.08349 -0.13535 -1.51332 D5 -2.73933 0.00045 0.03274 0.02207 0.05516 -2.68417 D6 0.64602 -0.00134 -0.05426 -0.08059 -0.13243 0.51358 D7 0.74427 0.00082 -0.01966 -0.01652 -0.03274 0.71153 D8 2.95443 -0.00053 -0.02056 -0.04070 -0.05919 2.89524 D9 -1.29980 -0.00038 -0.01728 -0.03549 -0.05083 -1.35063 D10 -1.29991 -0.00036 -0.01731 -0.03524 -0.05062 -1.35054 D11 0.91025 -0.00172 -0.01821 -0.05942 -0.07707 0.83318 D12 2.93920 -0.00157 -0.01493 -0.05421 -0.06871 2.87049 D13 2.95435 -0.00052 -0.02058 -0.04057 -0.05908 2.89527 D14 -1.11868 -0.00188 -0.02148 -0.06475 -0.08552 -1.20420 D15 0.91028 -0.00173 -0.01820 -0.05954 -0.07717 0.83311 D16 0.11054 -0.00045 -0.07114 0.01285 -0.05974 0.05080 D17 -2.97052 -0.00095 -0.03402 -0.06500 -0.10090 -3.07142 D18 3.00342 0.00145 0.01008 0.11614 0.13054 3.13396 D19 -0.07763 0.00096 0.04720 0.03829 0.08938 0.01174 D20 0.13649 0.00147 0.09386 -0.02026 0.07295 0.20944 D21 -3.06402 0.00186 0.05740 0.05489 0.11277 -2.95125 D22 -3.06404 0.00187 0.05738 0.05515 0.11299 -2.95105 D23 0.01863 0.00227 0.02092 0.13030 0.15282 0.17145 D24 0.11043 -0.00046 -0.07126 0.01315 -0.05956 0.05087 D25 3.00326 0.00145 0.01009 0.11623 0.13063 3.13389 D26 -2.97065 -0.00095 -0.03416 -0.06446 -0.10050 -3.07115 D27 -0.07782 0.00096 0.04718 0.03862 0.08969 0.01187 D28 -0.55676 -0.00005 0.03518 0.00614 0.04232 -0.51443 D29 -2.73925 0.00044 0.03286 0.02172 0.05493 -2.68432 D30 1.51993 0.00050 0.03273 0.01893 0.05212 1.57205 D31 2.82861 -0.00183 -0.05198 -0.09624 -0.14515 2.68345 D32 0.64612 -0.00134 -0.05430 -0.08067 -0.13255 0.51357 D33 -1.37789 -0.00128 -0.05443 -0.08346 -0.13536 -1.51325 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.116720 0.001800 NO RMS Displacement 0.038832 0.001200 NO Predicted change in Energy=-3.098650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200503 -0.151931 -0.105041 2 6 0 1.251126 -0.039033 0.301067 3 6 0 1.886132 1.118718 0.215130 4 6 0 1.181646 2.338546 -0.216400 5 6 0 -0.137765 2.367351 -0.301985 6 6 0 -0.961502 1.166843 0.104490 7 1 0 -0.213229 -0.411274 -1.175046 8 1 0 1.761053 -0.948269 0.611522 9 1 0 2.946337 1.190238 0.444259 10 1 0 1.773393 3.221107 -0.445650 11 1 0 -0.670207 3.263586 -0.612399 12 1 0 -1.920191 1.138359 -0.418664 13 1 0 -1.192208 1.285748 1.174532 14 1 0 -0.704623 -0.967733 0.418338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511588 0.000000 3 C 2.463961 1.323256 0.000000 4 C 2.850476 2.434231 1.473261 0.000000 5 C 2.527747 2.843128 2.433649 1.322497 0.000000 6 C 1.536941 2.527549 2.850188 2.463522 1.511616 7 H 1.101059 2.112299 2.946317 3.228960 2.913535 8 H 2.235021 1.087712 2.108366 3.438651 3.928529 9 H 3.464932 2.098893 1.087038 2.206630 3.384400 10 H 3.922967 3.385094 2.206666 1.087030 2.098110 11 H 3.484794 3.928516 3.438041 2.107575 1.087699 12 H 2.172679 3.458543 3.858779 3.332079 2.168197 13 H 2.165111 2.913394 3.228703 2.945888 2.112301 14 H 1.092518 2.168223 3.332654 3.859065 3.458754 6 7 8 9 10 6 C 0.000000 7 H 2.165082 0.000000 8 H 3.484693 2.716243 0.000000 9 H 3.922651 3.894849 2.450732 0.000000 10 H 3.464434 4.203912 4.301332 2.508418 0.000000 11 H 2.234975 3.745664 5.014851 4.300545 2.449651 12 H 1.092514 2.426355 4.355096 4.942715 4.240417 13 H 1.101068 3.059215 3.745605 4.203567 3.894277 14 H 2.172764 1.757836 2.473309 4.241111 4.943017 11 12 13 14 11 H 0.000000 12 H 2.473173 0.000000 13 H 2.716146 1.757827 0.000000 14 H 4.355188 2.571732 2.426467 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204165 0.714913 -0.230412 2 6 0 -0.098792 1.421862 0.065263 3 6 0 -1.237961 0.749246 0.095088 4 6 0 -1.260021 -0.711516 -0.095132 5 6 0 -0.142395 -1.417931 -0.065309 6 6 0 1.181569 -0.751128 0.230457 7 1 0 1.345266 0.749244 -1.321852 8 1 0 -0.069345 2.501132 0.197273 9 1 0 -2.184153 1.263557 0.242926 10 1 0 -2.221286 -1.197101 -0.242817 11 1 0 -0.145846 -2.497588 -0.197282 12 1 0 2.017761 -1.299575 -0.209517 13 1 0 1.321471 -0.789821 1.321916 14 1 0 2.056747 1.237472 0.209623 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1018055 5.0746438 2.6904111 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.4439501290 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000583 0.000012 0.009342 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417695846 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001411019 0.002814424 -0.003377855 2 6 -0.011749237 -0.019801283 0.003956914 3 6 0.010272158 0.020247602 -0.000611876 4 6 0.023569868 -0.001278135 0.000679544 5 6 -0.023951785 -0.000263312 -0.004009950 6 6 0.003094566 -0.000179343 0.003376088 7 1 -0.002081440 -0.001581370 -0.001565981 8 1 0.001655275 0.000155584 -0.000788412 9 1 0.000549117 0.000544554 0.000719240 10 1 0.000788080 0.000193906 -0.000723671 11 1 0.000925882 0.001357320 0.000785113 12 1 -0.001666736 0.000479282 -0.001210903 13 1 -0.002397396 -0.001014148 0.001558081 14 1 -0.000419371 -0.001675081 0.001213667 ------------------------------------------------------------------- Cartesian Forces: Max 0.023951785 RMS 0.007380583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022849936 RMS 0.003926983 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.30D-03 DEPred=-3.10D-03 R= 4.18D-01 Trust test= 4.18D-01 RLast= 5.57D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00759 0.01150 0.01298 0.01369 0.01709 Eigenvalues --- 0.02097 0.02312 0.04685 0.05404 0.06709 Eigenvalues --- 0.07178 0.09591 0.10001 0.10111 0.12334 Eigenvalues --- 0.14980 0.15970 0.15998 0.16025 0.20419 Eigenvalues --- 0.20534 0.22000 0.22038 0.33710 0.33716 Eigenvalues --- 0.33718 0.33812 0.34636 0.37230 0.37230 Eigenvalues --- 0.37253 0.37747 0.42674 0.44092 0.45468 Eigenvalues --- 0.57362 RFO step: Lambda=-1.30827893D-03 EMin= 7.59303198D-03 Quartic linear search produced a step of -0.34923. Iteration 1 RMS(Cart)= 0.01586839 RMS(Int)= 0.00064382 Iteration 2 RMS(Cart)= 0.00021671 RMS(Int)= 0.00062059 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00062059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85649 0.00261 0.00456 -0.00429 0.00015 2.85664 R2 2.90440 0.00234 0.00047 0.00068 0.00138 2.90578 R3 2.08070 0.00192 -0.00025 0.00760 0.00735 2.08805 R4 2.06456 0.00203 0.00113 0.00499 0.00611 2.07067 R5 2.50059 0.02195 0.02266 0.01696 0.03959 2.54018 R6 2.05548 0.00042 0.00073 -0.00031 0.00042 2.05590 R7 2.78406 -0.00249 -0.00535 -0.00404 -0.00933 2.77473 R8 2.05420 0.00072 0.00067 0.00041 0.00108 2.05529 R9 2.49916 0.02285 0.02348 0.01806 0.04150 2.54066 R10 2.05419 0.00074 0.00068 0.00041 0.00110 2.05529 R11 2.85654 0.00252 0.00453 -0.00435 0.00006 2.85660 R12 2.05545 0.00044 0.00074 -0.00029 0.00045 2.05590 R13 2.06455 0.00203 0.00113 0.00499 0.00612 2.07067 R14 2.08072 0.00191 -0.00025 0.00759 0.00733 2.08805 A1 1.95496 0.00143 -0.00008 -0.00002 -0.00053 1.95443 A2 1.86479 0.00107 -0.00493 0.02459 0.01945 1.88424 A3 1.95001 -0.00132 0.00776 -0.02021 -0.01205 1.93796 A4 1.90590 -0.00043 -0.00016 0.00347 0.00355 1.90945 A5 1.92510 -0.00042 -0.00121 -0.00130 -0.00264 1.92247 A6 1.85911 -0.00036 -0.00179 -0.00545 -0.00724 1.85186 A7 2.10452 0.00028 -0.00266 -0.00395 -0.00561 2.09892 A8 2.05382 0.00130 0.00297 0.01028 0.01548 2.06930 A9 2.12343 -0.00160 -0.00899 -0.00364 -0.01051 2.11292 A10 2.11061 -0.00191 -0.00013 -0.00328 -0.00395 2.10666 A11 2.10820 0.00134 0.00037 -0.00176 -0.00101 2.10720 A12 2.06422 0.00056 -0.00071 0.00511 0.00476 2.06898 A13 2.11070 -0.00197 -0.00019 -0.00337 -0.00409 2.10661 A14 2.06429 0.00056 -0.00074 0.00510 0.00472 2.06900 A15 2.10804 0.00141 0.00045 -0.00164 -0.00081 2.10722 A16 2.10478 0.00011 -0.00282 -0.00413 -0.00595 2.09883 A17 2.12326 -0.00148 -0.00887 -0.00353 -0.01028 2.11298 A18 2.05373 0.00135 0.00300 0.01037 0.01560 2.06933 A19 1.95517 0.00133 -0.00017 -0.00020 -0.00080 1.95437 A20 1.92499 -0.00037 -0.00114 -0.00125 -0.00252 1.92247 A21 1.90593 -0.00043 -0.00018 0.00348 0.00354 1.90947 A22 1.94994 -0.00129 0.00781 -0.02017 -0.01197 1.93798 A23 1.86475 0.00110 -0.00493 0.02465 0.01951 1.88426 A24 1.85908 -0.00037 -0.00178 -0.00543 -0.00721 1.85187 D1 -0.51423 -0.00086 -0.01491 0.00475 -0.01029 -0.52452 D2 2.68352 -0.00042 0.05060 -0.04864 0.00145 2.68497 D3 1.57212 0.00012 -0.01825 0.02462 0.00637 1.57849 D4 -1.51332 0.00056 0.04727 -0.02876 0.01811 -1.49521 D5 -2.68417 -0.00038 -0.01926 0.02187 0.00260 -2.68156 D6 0.51358 0.00006 0.04625 -0.03151 0.01434 0.52793 D7 0.71153 0.00183 0.01144 0.01884 0.02976 0.74129 D8 2.89524 0.00085 0.02067 -0.00860 0.01175 2.90699 D9 -1.35063 -0.00006 0.01775 -0.01385 0.00364 -1.34700 D10 -1.35054 -0.00009 0.01768 -0.01387 0.00354 -1.34699 D11 0.83318 -0.00107 0.02691 -0.04131 -0.01447 0.81870 D12 2.87049 -0.00198 0.02400 -0.04655 -0.02258 2.84791 D13 2.89527 0.00084 0.02063 -0.00856 0.01175 2.90701 D14 -1.20420 -0.00014 0.02987 -0.03600 -0.00627 -1.21047 D15 0.83311 -0.00105 0.02695 -0.04125 -0.01438 0.81873 D16 0.05080 -0.00072 0.02086 -0.04558 -0.02469 0.02611 D17 -3.07142 -0.00037 0.03524 -0.05042 -0.01515 -3.08657 D18 3.13396 -0.00107 -0.04559 0.01042 -0.03588 3.09809 D19 0.01174 -0.00073 -0.03121 0.00557 -0.02634 -0.01460 D20 0.20944 0.00052 -0.02547 0.06819 0.04245 0.25189 D21 -2.95125 0.00022 -0.03938 0.07298 0.03328 -2.91797 D22 -2.95105 0.00019 -0.03946 0.07284 0.03306 -2.91799 D23 0.17145 -0.00011 -0.05337 0.07763 0.02389 0.19533 D24 0.05087 -0.00069 0.02080 -0.04552 -0.02468 0.02619 D25 3.13389 -0.00104 -0.04562 0.01058 -0.03573 3.09816 D26 -3.07115 -0.00037 0.03510 -0.05050 -0.01537 -3.08652 D27 0.01187 -0.00072 -0.03132 0.00560 -0.02642 -0.01454 D28 -0.51443 -0.00081 -0.01478 0.00479 -0.01012 -0.52455 D29 -2.68432 -0.00036 -0.01918 0.02196 0.00277 -2.68155 D30 1.57205 0.00013 -0.01820 0.02462 0.00641 1.57846 D31 2.68345 -0.00039 0.05069 -0.04870 0.00149 2.68494 D32 0.51357 0.00007 0.04629 -0.03153 0.01437 0.52793 D33 -1.51325 0.00055 0.04727 -0.02887 0.01801 -1.49524 Item Value Threshold Converged? Maximum Force 0.022850 0.000450 NO RMS Force 0.003927 0.000300 NO Maximum Displacement 0.066128 0.001800 NO RMS Displacement 0.015884 0.001200 NO Predicted change in Energy=-1.234563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201193 -0.151215 -0.113573 2 6 0 1.247634 -0.047334 0.305049 3 6 0 1.892058 1.129849 0.228595 4 6 0 1.194637 2.337932 -0.229784 5 6 0 -0.147309 2.368577 -0.305987 6 6 0 -0.961618 1.165915 0.113045 7 1 0 -0.227819 -0.410388 -1.187367 8 1 0 1.768588 -0.953986 0.605365 9 1 0 2.947876 1.202822 0.479230 10 1 0 1.785810 3.215703 -0.480643 11 1 0 -0.672032 3.273037 -0.606356 12 1 0 -1.924098 1.140903 -0.410101 13 1 0 -1.199119 1.272614 1.186881 14 1 0 -0.703957 -0.972177 0.409802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511666 0.000000 3 C 2.477882 1.344205 0.000000 4 C 2.856169 2.445066 1.468323 0.000000 5 C 2.527702 2.855846 2.445249 1.344457 0.000000 6 C 1.537671 2.527772 2.856242 2.478022 1.511650 7 H 1.104949 2.129807 2.978449 3.239385 2.916498 8 H 2.245295 1.087935 2.121219 3.444361 3.942163 9 H 3.478717 2.117558 1.087610 2.205680 3.399371 10 H 3.926711 3.399169 2.205695 1.087611 2.117800 11 H 3.491422 3.942162 3.444554 2.121480 1.087935 12 H 2.173913 3.461680 3.869250 3.345430 2.162176 13 H 2.171250 2.916589 3.239455 2.978574 2.129810 14 H 1.095752 2.162178 3.345242 3.869180 3.461626 6 7 8 9 10 6 C 0.000000 7 H 2.171235 0.000000 8 H 3.491473 2.737705 0.000000 9 H 3.926780 3.932561 2.461393 0.000000 10 H 3.478859 4.207457 4.308830 2.514645 0.000000 11 H 2.245298 3.755332 5.029177 4.309063 2.461723 12 H 1.095754 2.426521 4.365279 4.952866 4.251258 13 H 1.104950 3.068057 3.755422 4.207518 3.932687 14 H 2.173911 1.758768 2.480333 4.251038 4.952794 11 12 13 14 11 H 0.000000 12 H 2.480360 0.000000 13 H 2.737738 1.758776 0.000000 14 H 4.365254 2.574120 2.426546 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191844 0.733732 -0.240799 2 6 0 -0.116877 1.426095 0.064189 3 6 0 -1.261422 0.722509 0.107423 4 6 0 -1.257109 -0.730007 -0.107403 5 6 0 -0.108149 -1.426850 -0.064213 6 6 0 1.196323 -0.726565 0.240809 7 1 0 1.344252 0.759909 -1.334874 8 1 0 -0.117970 2.507570 0.182565 9 1 0 -2.213762 1.220151 0.275638 10 1 0 -2.206469 -1.233325 -0.275583 11 1 0 -0.102695 -2.508306 -0.182645 12 1 0 2.043935 -1.265744 -0.196815 13 1 0 1.348892 -0.751828 1.334883 14 1 0 2.036150 1.278091 0.196802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0502176 5.0487941 2.6760210 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5874365556 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000767 -0.000020 -0.009124 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418876651 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687175 -0.000320610 -0.002332358 2 6 0.000015316 0.001108689 0.000731369 3 6 -0.000408332 -0.000604255 -0.000919190 4 6 -0.000999405 -0.000035638 0.000903165 5 6 0.001241977 -0.000544328 -0.000712966 6 6 0.000077516 0.000749682 0.002329225 7 1 -0.000649327 -0.000193373 0.000619037 8 1 0.000281744 0.000308876 0.000137182 9 1 0.000079354 0.000056291 0.000026568 10 1 0.000079720 0.000040448 -0.000029091 11 1 0.000419206 0.000091615 -0.000135176 12 1 -0.000186814 -0.000058937 -0.000204611 13 1 -0.000493830 -0.000465521 -0.000618664 14 1 -0.000144300 -0.000132941 0.000205512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332358 RMS 0.000716701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190704 RMS 0.000331963 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.18D-03 DEPred=-1.23D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1719D-01 Trust test= 9.56D-01 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01187 0.01276 0.01383 0.01711 Eigenvalues --- 0.02170 0.02338 0.04697 0.05162 0.06686 Eigenvalues --- 0.06980 0.09599 0.10005 0.10091 0.12329 Eigenvalues --- 0.14680 0.15956 0.15996 0.16031 0.20324 Eigenvalues --- 0.20745 0.21999 0.22041 0.33709 0.33716 Eigenvalues --- 0.33718 0.33812 0.34483 0.37208 0.37230 Eigenvalues --- 0.37230 0.38341 0.42366 0.44090 0.45454 Eigenvalues --- 0.60198 RFO step: Lambda=-5.42172383D-05 EMin= 7.61847892D-03 Quartic linear search produced a step of -0.01638. Iteration 1 RMS(Cart)= 0.00320564 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85664 0.00042 0.00000 0.00155 0.00155 2.85818 R2 2.90578 0.00044 -0.00002 0.00157 0.00155 2.90732 R3 2.08805 -0.00054 -0.00012 -0.00128 -0.00140 2.08665 R4 2.07067 0.00026 -0.00010 0.00098 0.00088 2.07155 R5 2.54018 -0.00093 -0.00065 0.00000 -0.00065 2.53953 R6 2.05590 -0.00008 -0.00001 -0.00007 -0.00008 2.05582 R7 2.77473 -0.00073 0.00015 -0.00163 -0.00147 2.77326 R8 2.05529 0.00009 -0.00002 0.00044 0.00042 2.05571 R9 2.54066 -0.00119 -0.00068 -0.00103 -0.00171 2.53895 R10 2.05529 0.00008 -0.00002 0.00043 0.00041 2.05570 R11 2.85660 0.00045 0.00000 0.00160 0.00160 2.85821 R12 2.05590 -0.00009 -0.00001 -0.00008 -0.00009 2.05581 R13 2.07067 0.00026 -0.00010 0.00098 0.00088 2.07155 R14 2.08805 -0.00054 -0.00012 -0.00128 -0.00140 2.08665 A1 1.95443 -0.00054 0.00001 -0.00249 -0.00249 1.95195 A2 1.88424 0.00044 -0.00032 0.00681 0.00648 1.89072 A3 1.93796 0.00024 0.00020 -0.00100 -0.00081 1.93715 A4 1.90945 0.00019 -0.00006 0.00168 0.00162 1.91108 A5 1.92247 -0.00009 0.00004 -0.00263 -0.00259 1.91987 A6 1.85186 -0.00021 0.00012 -0.00207 -0.00195 1.84991 A7 2.09892 0.00027 0.00009 0.00136 0.00145 2.10037 A8 2.06930 0.00029 -0.00025 0.00264 0.00239 2.07169 A9 2.11292 -0.00057 0.00017 -0.00391 -0.00374 2.10919 A10 2.10666 0.00007 0.00006 -0.00034 -0.00028 2.10637 A11 2.10720 0.00001 0.00002 0.00062 0.00063 2.10783 A12 2.06898 -0.00008 -0.00008 -0.00013 -0.00021 2.06877 A13 2.10661 0.00009 0.00007 -0.00026 -0.00020 2.10641 A14 2.06900 -0.00008 -0.00008 -0.00013 -0.00021 2.06879 A15 2.10722 -0.00001 0.00001 0.00054 0.00055 2.10778 A16 2.09883 0.00032 0.00010 0.00155 0.00164 2.10047 A17 2.11298 -0.00061 0.00017 -0.00406 -0.00389 2.10909 A18 2.06933 0.00028 -0.00026 0.00260 0.00235 2.07168 A19 1.95437 -0.00051 0.00001 -0.00234 -0.00233 1.95204 A20 1.92247 -0.00011 0.00004 -0.00266 -0.00263 1.91984 A21 1.90947 0.00019 -0.00006 0.00164 0.00159 1.91106 A22 1.93798 0.00023 0.00020 -0.00104 -0.00085 1.93713 A23 1.88426 0.00043 -0.00032 0.00677 0.00644 1.89070 A24 1.85187 -0.00021 0.00012 -0.00209 -0.00197 1.84990 D1 -0.52452 -0.00040 0.00017 -0.00592 -0.00575 -0.53027 D2 2.68497 -0.00021 -0.00002 -0.00729 -0.00732 2.67765 D3 1.57849 -0.00021 -0.00010 -0.00088 -0.00098 1.57750 D4 -1.49521 -0.00002 -0.00030 -0.00225 -0.00255 -1.49776 D5 -2.68156 -0.00007 -0.00004 0.00007 0.00002 -2.68154 D6 0.52793 0.00012 -0.00023 -0.00130 -0.00154 0.52639 D7 0.74129 0.00015 -0.00049 0.00374 0.00324 0.74453 D8 2.90699 0.00001 -0.00019 -0.00123 -0.00143 2.90556 D9 -1.34700 -0.00019 -0.00006 -0.00433 -0.00440 -1.35139 D10 -1.34699 -0.00019 -0.00006 -0.00431 -0.00437 -1.35137 D11 0.81870 -0.00033 0.00024 -0.00929 -0.00905 0.80966 D12 2.84791 -0.00053 0.00037 -0.01239 -0.01202 2.83589 D13 2.90701 0.00001 -0.00019 -0.00128 -0.00147 2.90554 D14 -1.21047 -0.00013 0.00010 -0.00625 -0.00614 -1.21662 D15 0.81873 -0.00033 0.00024 -0.00935 -0.00911 0.80962 D16 0.02611 0.00027 0.00040 0.00704 0.00745 0.03356 D17 -3.08657 0.00015 0.00025 0.00060 0.00085 -3.08572 D18 3.09809 0.00011 0.00059 0.00871 0.00930 3.10738 D19 -0.01460 -0.00001 0.00043 0.00227 0.00269 -0.01190 D20 0.25189 -0.00008 -0.00070 -0.00743 -0.00812 0.24376 D21 -2.91797 0.00003 -0.00054 -0.00094 -0.00148 -2.91946 D22 -2.91799 0.00004 -0.00054 -0.00111 -0.00165 -2.91964 D23 0.19533 0.00015 -0.00039 0.00538 0.00499 0.20032 D24 0.02619 0.00026 0.00040 0.00692 0.00733 0.03352 D25 3.09816 0.00010 0.00059 0.00857 0.00915 3.10731 D26 -3.08652 0.00015 0.00025 0.00030 0.00055 -3.08596 D27 -0.01454 -0.00001 0.00043 0.00195 0.00238 -0.01217 D28 -0.52455 -0.00041 0.00017 -0.00590 -0.00574 -0.53029 D29 -2.68155 -0.00008 -0.00005 0.00004 -0.00001 -2.68156 D30 1.57846 -0.00021 -0.00010 -0.00084 -0.00094 1.57752 D31 2.68494 -0.00022 -0.00002 -0.00725 -0.00728 2.67766 D32 0.52793 0.00012 -0.00024 -0.00131 -0.00155 0.52639 D33 -1.49524 -0.00002 -0.00029 -0.00218 -0.00248 -1.49772 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.011872 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-2.741012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201525 -0.151539 -0.115997 2 6 0 1.247620 -0.045995 0.304064 3 6 0 1.893168 1.130067 0.225884 4 6 0 1.195144 2.338910 -0.227044 5 6 0 -0.145838 2.367871 -0.304896 6 6 0 -0.961866 1.165759 0.115429 7 1 0 -0.234102 -0.412340 -1.188467 8 1 0 1.770286 -0.950022 0.609127 9 1 0 2.949116 1.203068 0.476930 10 1 0 1.786242 3.216820 -0.478532 11 1 0 -0.667388 3.272555 -0.609910 12 1 0 -1.923597 1.140827 -0.410063 13 1 0 -1.203798 1.268088 1.187936 14 1 0 -0.704004 -0.971817 0.409693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512485 0.000000 3 C 2.479341 1.343862 0.000000 4 C 2.857508 2.443891 1.467543 0.000000 5 C 2.527095 2.852948 2.443652 1.343553 0.000000 6 C 1.538490 2.527006 2.857393 2.479166 1.512497 7 H 1.104206 2.134796 2.984072 3.245990 2.918572 8 H 2.247536 1.087892 2.118666 3.441954 3.938958 9 H 3.480382 2.117813 1.087833 2.205025 3.398053 10 H 3.927911 3.398313 2.205034 1.087828 2.117498 11 H 3.490758 3.938956 3.441693 2.118325 1.087887 12 H 2.173066 3.460512 3.869398 3.345960 2.162666 13 H 2.172586 2.918475 3.245888 2.983915 2.134794 14 H 1.096217 2.162670 3.346192 3.869510 3.460593 6 7 8 9 10 6 C 0.000000 7 H 2.172598 0.000000 8 H 3.490691 2.745545 0.000000 9 H 3.927831 3.939031 2.458235 0.000000 10 H 3.480192 4.213858 4.306487 2.514036 0.000000 11 H 2.247537 3.755118 5.025780 4.306169 2.457776 12 H 1.096217 2.423351 4.365223 4.953178 4.251746 13 H 1.104207 3.067807 3.755024 4.213841 3.938909 14 H 2.173089 1.757252 2.482410 4.252051 4.953276 11 12 13 14 11 H 0.000000 12 H 2.482391 0.000000 13 H 2.745518 1.757244 0.000000 14 H 4.365274 2.573455 2.423351 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197290 0.725975 -0.242607 2 6 0 -0.108094 1.425436 0.064538 3 6 0 -1.257527 0.730372 0.105229 4 6 0 -1.262356 -0.721996 -0.105220 5 6 0 -0.117864 -1.424574 -0.064513 6 6 0 1.192261 -0.733993 0.242595 7 1 0 1.355854 0.750708 -1.335088 8 1 0 -0.105070 2.506216 0.188694 9 1 0 -2.206795 1.234071 0.274216 10 1 0 -2.214916 -1.219360 -0.274413 11 1 0 -0.122184 -2.505351 -0.188617 12 1 0 2.035730 -1.278328 -0.197804 13 1 0 1.350663 -0.759800 1.335076 14 1 0 2.044460 1.264523 0.197802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0562024 5.0416045 2.6761186 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5800233530 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000002 0.000007 0.003198 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418906794 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320683 -0.000211754 -0.000584298 2 6 0.000111829 0.000415661 0.000233913 3 6 -0.000291255 -0.000262396 -0.000126613 4 6 -0.000047045 -0.000150868 0.000135536 5 6 0.000081516 -0.000102406 -0.000254185 6 6 -0.000045093 0.000386166 0.000589989 7 1 -0.000124589 0.000001526 0.000280946 8 1 0.000066680 0.000021324 -0.000133189 9 1 -0.000076378 -0.000051728 0.000078156 10 1 -0.000067344 -0.000038311 -0.000066902 11 1 0.000034387 0.000044126 0.000128330 12 1 0.000010728 0.000094003 -0.000126869 13 1 -0.000058865 -0.000109581 -0.000281920 14 1 0.000084745 -0.000035762 0.000127107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589989 RMS 0.000208711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519903 RMS 0.000104940 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.01D-05 DEPred=-2.74D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 2.4000D+00 1.0257D-01 Trust test= 1.10D+00 RLast= 3.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00762 0.01162 0.01382 0.01387 0.01712 Eigenvalues --- 0.02218 0.02282 0.04559 0.04708 0.06686 Eigenvalues --- 0.06989 0.09512 0.09983 0.10185 0.12314 Eigenvalues --- 0.14554 0.15959 0.15997 0.16155 0.20292 Eigenvalues --- 0.20875 0.21999 0.22529 0.33714 0.33717 Eigenvalues --- 0.33740 0.33755 0.34512 0.36621 0.37230 Eigenvalues --- 0.37230 0.37707 0.42181 0.44091 0.45923 Eigenvalues --- 0.58898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.74382042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11258 -0.11258 Iteration 1 RMS(Cart)= 0.00144722 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85818 -0.00008 0.00017 -0.00024 -0.00007 2.85811 R2 2.90732 0.00031 0.00017 0.00073 0.00090 2.90823 R3 2.08665 -0.00027 -0.00016 -0.00076 -0.00092 2.08573 R4 2.07155 0.00005 0.00010 0.00015 0.00025 2.07180 R5 2.53953 -0.00052 -0.00007 -0.00152 -0.00159 2.53794 R6 2.05582 -0.00002 -0.00001 -0.00010 -0.00011 2.05571 R7 2.77326 -0.00015 -0.00017 -0.00044 -0.00061 2.77265 R8 2.05571 -0.00006 0.00005 -0.00020 -0.00016 2.05555 R9 2.53895 -0.00019 -0.00019 0.00021 0.00002 2.53896 R10 2.05570 -0.00005 0.00005 -0.00018 -0.00013 2.05556 R11 2.85821 -0.00012 0.00018 -0.00032 -0.00014 2.85807 R12 2.05581 -0.00002 -0.00001 -0.00007 -0.00008 2.05573 R13 2.07155 0.00005 0.00010 0.00015 0.00025 2.07180 R14 2.08665 -0.00027 -0.00016 -0.00076 -0.00092 2.08573 A1 1.95195 -0.00006 -0.00028 -0.00019 -0.00047 1.95148 A2 1.89072 0.00009 0.00073 0.00139 0.00212 1.89285 A3 1.93715 -0.00006 -0.00009 -0.00146 -0.00155 1.93560 A4 1.91108 0.00000 0.00018 0.00001 0.00019 1.91127 A5 1.91987 0.00006 -0.00029 0.00030 0.00001 1.91988 A6 1.84991 -0.00001 -0.00022 -0.00002 -0.00023 1.84968 A7 2.10037 0.00000 0.00016 0.00005 0.00022 2.10058 A8 2.07169 0.00005 0.00027 0.00015 0.00041 2.07211 A9 2.10919 -0.00006 -0.00042 -0.00035 -0.00077 2.10842 A10 2.10637 0.00009 -0.00003 0.00013 0.00009 2.10647 A11 2.10783 -0.00011 0.00007 -0.00046 -0.00039 2.10744 A12 2.06877 0.00002 -0.00002 0.00037 0.00035 2.06912 A13 2.10641 0.00007 -0.00002 0.00001 -0.00001 2.10640 A14 2.06879 0.00002 -0.00002 0.00032 0.00029 2.06908 A15 2.10778 -0.00009 0.00006 -0.00031 -0.00025 2.10753 A16 2.10047 -0.00006 0.00019 -0.00026 -0.00008 2.10039 A17 2.10909 -0.00001 -0.00044 -0.00007 -0.00051 2.10858 A18 2.07168 0.00006 0.00026 0.00019 0.00045 2.07213 A19 1.95204 -0.00010 -0.00026 -0.00047 -0.00073 1.95131 A20 1.91984 0.00008 -0.00030 0.00039 0.00009 1.91993 A21 1.91106 0.00000 0.00018 0.00006 0.00024 1.91130 A22 1.93713 -0.00005 -0.00010 -0.00140 -0.00150 1.93563 A23 1.89070 0.00010 0.00073 0.00146 0.00219 1.89289 A24 1.84990 -0.00002 -0.00022 0.00002 -0.00020 1.84970 D1 -0.53027 -0.00004 -0.00065 -0.00018 -0.00083 -0.53110 D2 2.67765 0.00003 -0.00082 0.00236 0.00154 2.67919 D3 1.57750 -0.00003 -0.00011 0.00064 0.00053 1.57803 D4 -1.49776 0.00005 -0.00029 0.00318 0.00289 -1.49486 D5 -2.68154 -0.00003 0.00000 0.00063 0.00063 -2.68091 D6 0.52639 0.00005 -0.00017 0.00317 0.00300 0.52938 D7 0.74453 0.00005 0.00037 0.00079 0.00115 0.74569 D8 2.90556 -0.00003 -0.00016 -0.00106 -0.00122 2.90434 D9 -1.35139 -0.00001 -0.00050 -0.00078 -0.00128 -1.35267 D10 -1.35137 -0.00002 -0.00049 -0.00085 -0.00134 -1.35271 D11 0.80966 -0.00010 -0.00102 -0.00270 -0.00371 0.80594 D12 2.83589 -0.00008 -0.00135 -0.00242 -0.00377 2.83212 D13 2.90554 -0.00003 -0.00017 -0.00100 -0.00117 2.90437 D14 -1.21662 -0.00011 -0.00069 -0.00285 -0.00354 -1.22016 D15 0.80962 -0.00009 -0.00103 -0.00257 -0.00360 0.80601 D16 0.03356 0.00001 0.00084 -0.00112 -0.00028 0.03328 D17 -3.08572 0.00001 0.00010 -0.00302 -0.00293 -3.08865 D18 3.10738 -0.00006 0.00105 -0.00370 -0.00265 3.10473 D19 -0.01190 -0.00006 0.00030 -0.00560 -0.00530 -0.01720 D20 0.24376 0.00005 -0.00091 0.00186 0.00094 0.24471 D21 -2.91946 0.00005 -0.00017 0.00292 0.00276 -2.91670 D22 -2.91964 0.00005 -0.00019 0.00371 0.00352 -2.91612 D23 0.20032 0.00005 0.00056 0.00477 0.00534 0.20566 D24 0.03352 0.00003 0.00083 -0.00094 -0.00012 0.03340 D25 3.10731 -0.00004 0.00103 -0.00343 -0.00240 3.10491 D26 -3.08596 0.00002 0.00006 -0.00204 -0.00198 -3.08794 D27 -0.01217 -0.00005 0.00027 -0.00453 -0.00426 -0.01643 D28 -0.53029 -0.00003 -0.00065 -0.00017 -0.00081 -0.53110 D29 -2.68156 -0.00002 0.00000 0.00069 0.00068 -2.68088 D30 1.57752 -0.00003 -0.00011 0.00058 0.00047 1.57799 D31 2.67766 0.00005 -0.00082 0.00228 0.00146 2.67912 D32 0.52639 0.00005 -0.00017 0.00313 0.00296 0.52934 D33 -1.49772 0.00004 -0.00028 0.00303 0.00275 -1.49497 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.006054 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-3.108835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201216 -0.151436 -0.116483 2 6 0 1.247735 -0.045442 0.304003 3 6 0 1.892812 1.129930 0.226045 4 6 0 1.195212 2.338432 -0.227410 5 6 0 -0.145783 2.367714 -0.305067 6 6 0 -0.961923 1.166025 0.115982 7 1 0 -0.235717 -0.412774 -1.188262 8 1 0 1.771552 -0.949346 0.607250 9 1 0 2.947934 1.203138 0.480133 10 1 0 1.786330 3.215575 -0.481219 11 1 0 -0.666738 3.273236 -0.608447 12 1 0 -1.923186 1.142020 -0.410687 13 1 0 -1.205144 1.267032 1.187820 14 1 0 -0.702409 -0.971850 0.410497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512449 0.000000 3 C 2.478746 1.343020 0.000000 4 C 2.856880 2.442952 1.467223 0.000000 5 C 2.526807 2.852399 2.443370 1.343561 0.000000 6 C 1.538967 2.526973 2.857085 2.479050 1.512423 7 H 1.103720 2.135982 2.985103 3.246526 2.918773 8 H 2.247725 1.087836 2.117407 3.440685 3.938449 9 H 3.479650 2.116754 1.087751 2.204891 3.397625 10 H 3.926848 3.397188 2.204875 1.087758 2.117299 11 H 3.491005 3.938451 3.441139 2.117996 1.087844 12 H 2.173652 3.460576 3.868774 3.345056 2.161630 13 H 2.172816 2.918961 3.246712 2.985379 2.135991 14 H 1.096348 2.161627 3.344649 3.868573 3.460426 6 7 8 9 10 6 C 0.000000 7 H 2.172795 0.000000 8 H 3.491136 2.746071 0.000000 9 H 3.926954 3.940856 2.456261 0.000000 10 H 3.479971 4.213490 4.304829 2.514642 0.000000 11 H 2.247725 3.756146 5.025274 4.305365 2.457042 12 H 1.096349 2.422717 4.365902 4.952282 4.250307 13 H 1.103719 3.067133 3.756343 4.213426 3.940993 14 H 2.173614 1.756814 2.481875 4.249755 4.952121 11 12 13 14 11 H 0.000000 12 H 2.481905 0.000000 13 H 2.746145 1.756826 0.000000 14 H 4.365807 2.575477 2.422719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190159 0.737099 -0.243131 2 6 0 -0.121729 1.423953 0.064574 3 6 0 -1.263879 0.718601 0.105493 4 6 0 -1.255375 -0.733342 -0.105538 5 6 0 -0.104528 -1.425465 -0.064641 6 6 0 1.199006 -0.722988 0.243171 7 1 0 1.350364 0.762931 -1.334857 8 1 0 -0.129836 2.504865 0.186844 9 1 0 -2.217180 1.213363 0.277623 10 1 0 -2.202901 -1.239294 -0.277075 11 1 0 -0.099708 -2.506390 -0.187046 12 1 0 2.046625 -1.260205 -0.198327 13 1 0 1.359474 -0.746909 1.334900 14 1 0 2.031241 1.284492 0.198367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0568996 5.0428330 2.6769314 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6038806277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000005 -0.000010 -0.004662 Ang= 0.53 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418909431 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090756 -0.000189132 -0.000052762 2 6 -0.000185101 -0.000355910 -0.000041338 3 6 0.000148352 0.000373591 0.000012414 4 6 -0.000174224 -0.000001796 -0.000010989 5 6 0.000185677 0.000005369 0.000073281 6 6 -0.000081096 0.000164540 0.000035784 7 1 0.000013347 -0.000015205 0.000028515 8 1 -0.000027643 -0.000046632 0.000009029 9 1 0.000028337 -0.000015767 -0.000056614 10 1 -0.000025368 0.000025543 0.000024927 11 1 -0.000024222 0.000004955 0.000004327 12 1 0.000042023 -0.000008542 -0.000061644 13 1 -0.000008721 0.000022511 -0.000026622 14 1 0.000017883 0.000036475 0.000061692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373591 RMS 0.000109096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414423 RMS 0.000063720 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.64D-06 DEPred=-3.11D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 2.4000D+00 4.6978D-02 Trust test= 8.48D-01 RLast= 1.57D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00763 0.01157 0.01384 0.01388 0.01712 Eigenvalues --- 0.01815 0.02311 0.04682 0.04717 0.06688 Eigenvalues --- 0.07135 0.09683 0.09979 0.10184 0.12312 Eigenvalues --- 0.14595 0.15963 0.16011 0.16199 0.20479 Eigenvalues --- 0.21245 0.21999 0.26477 0.33692 0.33716 Eigenvalues --- 0.33740 0.33815 0.34271 0.36008 0.37230 Eigenvalues --- 0.37230 0.37502 0.42108 0.44171 0.45740 Eigenvalues --- 0.61737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.68810752D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81697 0.24148 -0.05845 Iteration 1 RMS(Cart)= 0.00072590 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 -0.00008 0.00010 -0.00019 -0.00009 2.85802 R2 2.90823 0.00017 -0.00007 0.00059 0.00052 2.90875 R3 2.08573 -0.00003 0.00009 -0.00030 -0.00021 2.08552 R4 2.07180 -0.00001 0.00001 0.00004 0.00004 2.07184 R5 2.53794 0.00041 0.00025 0.00072 0.00097 2.53891 R6 2.05571 0.00003 0.00001 0.00004 0.00006 2.05577 R7 2.77265 0.00004 0.00002 -0.00007 -0.00005 2.77260 R8 2.05555 0.00001 0.00005 -0.00004 0.00001 2.05556 R9 2.53896 -0.00016 -0.00010 -0.00074 -0.00085 2.53812 R10 2.05556 0.00000 0.00005 -0.00006 -0.00001 2.05555 R11 2.85807 -0.00002 0.00012 -0.00013 -0.00001 2.85806 R12 2.05573 0.00001 0.00001 0.00002 0.00003 2.05576 R13 2.07180 -0.00001 0.00001 0.00004 0.00004 2.07184 R14 2.08573 -0.00002 0.00009 -0.00029 -0.00021 2.08552 A1 1.95148 -0.00001 -0.00006 0.00004 -0.00002 1.95146 A2 1.89285 -0.00002 -0.00001 0.00011 0.00010 1.89295 A3 1.93560 0.00000 0.00024 -0.00045 -0.00021 1.93538 A4 1.91127 0.00001 0.00006 0.00013 0.00019 1.91146 A5 1.91988 0.00001 -0.00015 -0.00001 -0.00017 1.91971 A6 1.84968 0.00002 -0.00007 0.00020 0.00013 1.84981 A7 2.10058 -0.00007 0.00005 -0.00016 -0.00012 2.10046 A8 2.07211 -0.00002 0.00006 -0.00009 -0.00003 2.07208 A9 2.10842 0.00009 -0.00008 0.00023 0.00015 2.10857 A10 2.10647 -0.00001 -0.00003 0.00010 0.00007 2.10654 A11 2.10744 0.00000 0.00011 -0.00024 -0.00013 2.10731 A12 2.06912 0.00001 -0.00008 0.00013 0.00005 2.06917 A13 2.10640 0.00003 -0.00001 0.00021 0.00019 2.10660 A14 2.06908 0.00002 -0.00007 0.00018 0.00011 2.06919 A15 2.10753 -0.00004 0.00008 -0.00037 -0.00029 2.10724 A16 2.10039 0.00004 0.00011 0.00011 0.00022 2.10061 A17 2.10858 0.00000 -0.00013 -0.00001 -0.00014 2.10844 A18 2.07213 -0.00004 0.00005 -0.00013 -0.00008 2.07206 A19 1.95131 0.00006 0.00000 0.00030 0.00030 1.95161 A20 1.91993 -0.00003 -0.00017 -0.00007 -0.00024 1.91969 A21 1.91130 0.00001 0.00005 0.00006 0.00011 1.91140 A22 1.93563 -0.00002 0.00022 -0.00048 -0.00026 1.93537 A23 1.89289 -0.00004 -0.00002 0.00002 0.00000 1.89289 A24 1.84970 0.00002 -0.00008 0.00017 0.00010 1.84979 D1 -0.53110 0.00004 -0.00018 0.00049 0.00031 -0.53080 D2 2.67919 0.00003 -0.00071 0.00104 0.00033 2.67952 D3 1.57803 0.00003 -0.00015 0.00075 0.00060 1.57863 D4 -1.49486 0.00002 -0.00068 0.00129 0.00062 -1.49425 D5 -2.68091 0.00005 -0.00011 0.00081 0.00070 -2.68021 D6 0.52938 0.00003 -0.00064 0.00135 0.00072 0.53010 D7 0.74569 -0.00003 -0.00002 -0.00079 -0.00081 0.74487 D8 2.90434 -0.00003 0.00014 -0.00125 -0.00111 2.90323 D9 -1.35267 -0.00002 -0.00002 -0.00105 -0.00107 -1.35374 D10 -1.35271 0.00000 -0.00001 -0.00104 -0.00105 -1.35376 D11 0.80594 -0.00001 0.00015 -0.00150 -0.00135 0.80459 D12 2.83212 0.00001 -0.00001 -0.00130 -0.00131 2.83081 D13 2.90437 -0.00003 0.00013 -0.00135 -0.00122 2.90315 D14 -1.22016 -0.00003 0.00029 -0.00181 -0.00152 -1.22168 D15 0.80601 -0.00002 0.00013 -0.00161 -0.00148 0.80453 D16 0.03328 0.00003 0.00049 0.00027 0.00075 0.03404 D17 -3.08865 0.00003 0.00059 0.00084 0.00143 -3.08722 D18 3.10473 0.00004 0.00103 -0.00030 0.00073 3.10546 D19 -0.01720 0.00004 0.00113 0.00027 0.00140 -0.01580 D20 0.24471 -0.00003 -0.00065 -0.00041 -0.00106 0.24365 D21 -2.91670 -0.00003 -0.00059 0.00037 -0.00022 -2.91692 D22 -2.91612 -0.00003 -0.00074 -0.00098 -0.00172 -2.91784 D23 0.20566 -0.00002 -0.00069 -0.00019 -0.00088 0.20478 D24 0.03340 0.00000 0.00045 -0.00005 0.00040 0.03379 D25 3.10491 0.00002 0.00097 -0.00065 0.00033 3.10524 D26 -3.08794 0.00000 0.00039 -0.00086 -0.00047 -3.08841 D27 -0.01643 0.00001 0.00092 -0.00145 -0.00054 -0.01697 D28 -0.53110 0.00002 -0.00019 0.00064 0.00045 -0.53065 D29 -2.68088 0.00003 -0.00013 0.00086 0.00074 -2.68014 D30 1.57799 0.00003 -0.00014 0.00091 0.00077 1.57876 D31 2.67912 0.00000 -0.00069 0.00121 0.00052 2.67964 D32 0.52934 0.00002 -0.00063 0.00144 0.00081 0.53015 D33 -1.49497 0.00002 -0.00065 0.00149 0.00084 -1.49413 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002911 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-7.402984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201209 -0.151759 -0.116326 2 6 0 1.247723 -0.045740 0.304048 3 6 0 1.892922 1.130138 0.225844 4 6 0 1.195012 2.338735 -0.226798 5 6 0 -0.145525 2.367883 -0.304679 6 6 0 -0.961888 1.166117 0.115703 7 1 0 -0.235886 -0.413786 -1.187816 8 1 0 1.771542 -0.949664 0.607340 9 1 0 2.948389 1.203087 0.478593 10 1 0 1.785833 3.216054 -0.480653 11 1 0 -0.666397 3.273561 -0.607794 12 1 0 -1.922645 1.142227 -0.411937 13 1 0 -1.206040 1.267133 1.187216 14 1 0 -0.702372 -0.971733 0.411414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512401 0.000000 3 C 2.479057 1.343536 0.000000 4 C 2.857305 2.443419 1.467198 0.000000 5 C 2.527286 2.852590 2.443099 1.343113 0.000000 6 C 1.539242 2.527143 2.857161 2.478821 1.512420 7 H 1.103609 2.135934 2.985626 3.247675 2.919894 8 H 2.247686 1.087865 2.117983 3.441183 3.938661 9 H 3.479871 2.117144 1.087756 2.204904 3.397435 10 H 3.927242 3.397738 2.204915 1.087751 2.116720 11 H 3.491526 3.938664 3.440833 2.117522 1.087859 12 H 2.173736 3.460510 3.868522 3.344501 2.161456 13 H 2.173054 2.919688 3.247549 2.985434 2.135906 14 H 1.096371 2.161449 3.344824 3.868665 3.460622 6 7 8 9 10 6 C 0.000000 7 H 2.173093 0.000000 8 H 3.491400 2.745819 0.000000 9 H 3.927253 3.940914 2.456803 0.000000 10 H 3.479634 4.214637 4.305478 2.514702 0.000000 11 H 2.247684 3.757431 5.025508 4.305087 2.456197 12 H 1.096371 2.422461 4.366000 4.952143 4.249504 13 H 1.103610 3.067159 3.757186 4.214918 3.940988 14 H 2.173751 1.756830 2.481759 4.249989 4.952222 11 12 13 14 11 H 0.000000 12 H 2.481753 0.000000 13 H 2.745728 1.756819 0.000000 14 H 4.366073 2.576004 2.422410 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197966 0.725012 -0.242892 2 6 0 -0.106727 1.425377 0.064715 3 6 0 -1.256516 0.731525 0.105251 4 6 0 -1.262878 -0.720491 -0.105173 5 6 0 -0.119625 -1.424252 -0.064576 6 6 0 1.191352 -0.735578 0.242803 7 1 0 1.359019 0.749899 -1.334403 8 1 0 -0.103591 2.506321 0.187201 9 1 0 -2.204801 1.236316 0.275998 10 1 0 -2.215435 -1.216837 -0.276861 11 1 0 -0.126190 -2.505194 -0.186879 12 1 0 2.032877 -1.281524 -0.199699 13 1 0 1.352274 -0.761869 1.334301 14 1 0 2.044415 1.263323 0.199572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0561847 5.0427398 2.6764860 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5953982838 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000048 0.000008 0.005200 Ang= -0.60 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910043 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033789 -0.000069704 0.000110281 2 6 0.000088707 0.000149375 -0.000093116 3 6 -0.000064912 -0.000144192 0.000040618 4 6 0.000293053 -0.000035115 -0.000071794 5 6 -0.000283986 0.000009882 0.000063477 6 6 -0.000071293 0.000076035 -0.000079026 7 1 0.000010944 -0.000023335 -0.000025470 8 1 -0.000009456 -0.000015165 -0.000027194 9 1 0.000005209 -0.000009449 -0.000001095 10 1 0.000013027 0.000022413 0.000049797 11 1 -0.000040947 -0.000007651 0.000009710 12 1 0.000039411 -0.000011928 -0.000035949 13 1 -0.000017166 0.000016040 0.000025516 14 1 0.000003620 0.000042794 0.000034244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293053 RMS 0.000083452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311853 RMS 0.000047463 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.12D-07 DEPred=-7.40D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 5.66D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00792 0.00900 0.01204 0.01388 0.01436 Eigenvalues --- 0.01714 0.02295 0.04713 0.05161 0.06694 Eigenvalues --- 0.07069 0.09741 0.09980 0.10225 0.12313 Eigenvalues --- 0.14741 0.15965 0.16020 0.16049 0.20534 Eigenvalues --- 0.21106 0.21999 0.33659 0.33716 0.33723 Eigenvalues --- 0.33775 0.34042 0.35821 0.37230 0.37230 Eigenvalues --- 0.37435 0.42006 0.43354 0.44405 0.54878 Eigenvalues --- 0.62118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.89164785D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91348 0.09536 0.01540 -0.02424 Iteration 1 RMS(Cart)= 0.00105995 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 -0.00001 0.00004 -0.00010 -0.00005 2.85797 R2 2.90875 0.00006 0.00000 0.00066 0.00066 2.90941 R3 2.08552 0.00003 -0.00002 -0.00019 -0.00022 2.08530 R4 2.07184 -0.00002 0.00002 0.00002 0.00004 2.07188 R5 2.53891 -0.00014 -0.00011 -0.00006 -0.00017 2.53874 R6 2.05577 0.00000 -0.00001 0.00004 0.00003 2.05580 R7 2.77260 0.00003 -0.00004 -0.00004 -0.00008 2.77253 R8 2.05556 0.00000 0.00001 0.00000 0.00001 2.05557 R9 2.53812 0.00031 0.00003 0.00023 0.00027 2.53838 R10 2.05555 0.00001 0.00001 0.00000 0.00001 2.05556 R11 2.85806 -0.00005 0.00004 -0.00011 -0.00007 2.85799 R12 2.05576 0.00001 -0.00001 0.00004 0.00004 2.05579 R13 2.07184 -0.00002 0.00002 0.00001 0.00003 2.07188 R14 2.08552 0.00003 -0.00002 -0.00019 -0.00021 2.08531 A1 1.95146 0.00005 -0.00006 0.00037 0.00031 1.95177 A2 1.89295 -0.00004 0.00017 -0.00019 -0.00003 1.89292 A3 1.93538 0.00000 -0.00001 -0.00020 -0.00022 1.93517 A4 1.91146 0.00000 0.00002 0.00007 0.00009 1.91155 A5 1.91971 -0.00003 -0.00005 -0.00026 -0.00030 1.91941 A6 1.84981 0.00002 -0.00006 0.00020 0.00014 1.84995 A7 2.10046 0.00005 0.00005 0.00017 0.00022 2.10068 A8 2.07208 -0.00004 0.00006 -0.00024 -0.00018 2.07190 A9 2.10857 0.00000 -0.00011 0.00007 -0.00004 2.10852 A10 2.10654 0.00001 -0.00001 0.00019 0.00018 2.10671 A11 2.10731 -0.00001 0.00002 -0.00026 -0.00024 2.10707 A12 2.06917 0.00001 -0.00001 0.00008 0.00008 2.06924 A13 2.10660 -0.00002 -0.00002 0.00015 0.00013 2.10672 A14 2.06919 0.00000 -0.00001 0.00007 0.00006 2.06925 A15 2.10724 0.00002 0.00004 -0.00023 -0.00020 2.10704 A16 2.10061 -0.00004 0.00002 0.00010 0.00012 2.10074 A17 2.10844 0.00006 -0.00009 0.00012 0.00003 2.10847 A18 2.07206 -0.00003 0.00007 -0.00023 -0.00017 2.07189 A19 1.95161 -0.00001 -0.00009 0.00027 0.00018 1.95179 A20 1.91969 0.00000 -0.00004 -0.00030 -0.00034 1.91935 A21 1.91140 0.00000 0.00003 0.00015 0.00019 1.91159 A22 1.93537 0.00001 -0.00001 -0.00023 -0.00025 1.93513 A23 1.89289 -0.00002 0.00018 -0.00011 0.00007 1.89296 A24 1.84979 0.00001 -0.00006 0.00021 0.00015 1.84995 D1 -0.53080 0.00003 -0.00017 0.00125 0.00108 -0.52971 D2 2.67952 0.00001 -0.00019 0.00126 0.00107 2.68059 D3 1.57863 0.00003 -0.00007 0.00144 0.00137 1.58000 D4 -1.49425 0.00001 -0.00009 0.00145 0.00136 -1.49289 D5 -2.68021 0.00003 -0.00005 0.00147 0.00141 -2.67880 D6 0.53010 0.00001 -0.00007 0.00147 0.00140 0.53150 D7 0.74487 -0.00004 0.00016 -0.00171 -0.00155 0.74332 D8 2.90323 -0.00003 0.00005 -0.00203 -0.00198 2.90124 D9 -1.35374 -0.00001 -0.00003 -0.00186 -0.00188 -1.35563 D10 -1.35376 -0.00002 -0.00003 -0.00175 -0.00178 -1.35554 D11 0.80459 -0.00001 -0.00014 -0.00208 -0.00221 0.80238 D12 2.83081 0.00001 -0.00021 -0.00190 -0.00211 2.82870 D13 2.90315 -0.00002 0.00006 -0.00189 -0.00183 2.90131 D14 -1.22168 -0.00001 -0.00005 -0.00222 -0.00227 -1.22395 D15 0.80453 0.00000 -0.00012 -0.00204 -0.00217 0.80237 D16 0.03404 -0.00002 0.00011 0.00023 0.00034 0.03438 D17 -3.08722 -0.00002 -0.00013 -0.00042 -0.00055 -3.08778 D18 3.10546 0.00000 0.00014 0.00021 0.00035 3.10581 D19 -0.01580 0.00000 -0.00010 -0.00044 -0.00054 -0.01635 D20 0.24365 -0.00001 -0.00010 -0.00126 -0.00135 0.24229 D21 -2.91692 -0.00002 0.00001 -0.00212 -0.00211 -2.91903 D22 -2.91784 -0.00001 0.00014 -0.00062 -0.00048 -2.91832 D23 0.20478 -0.00002 0.00024 -0.00148 -0.00124 0.20354 D24 0.03379 0.00001 0.00014 0.00071 0.00085 0.03465 D25 3.10524 0.00002 0.00017 0.00048 0.00065 3.10588 D26 -3.08841 0.00002 0.00004 0.00158 0.00162 -3.08679 D27 -0.01697 0.00003 0.00007 0.00135 0.00142 -0.01555 D28 -0.53065 0.00004 -0.00019 0.00084 0.00065 -0.53000 D29 -2.68014 0.00004 -0.00006 0.00120 0.00114 -2.67901 D30 1.57876 0.00003 -0.00008 0.00113 0.00105 1.57981 D31 2.67964 0.00003 -0.00021 0.00106 0.00085 2.68049 D32 0.53015 0.00002 -0.00008 0.00141 0.00133 0.53148 D33 -1.49413 0.00001 -0.00011 0.00135 0.00124 -1.49289 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003777 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-5.214445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201185 -0.151994 -0.115834 2 6 0 1.248006 -0.045799 0.303496 3 6 0 1.893173 1.129978 0.225056 4 6 0 1.195150 2.338880 -0.226466 5 6 0 -0.145512 2.368036 -0.304619 6 6 0 -0.962089 1.166312 0.115335 7 1 0 -0.236562 -0.415286 -1.186874 8 1 0 1.772028 -0.949789 0.606304 9 1 0 2.948697 1.202675 0.477650 10 1 0 1.785764 3.216827 -0.478655 11 1 0 -0.666377 3.273820 -0.607500 12 1 0 -1.922183 1.142221 -0.413538 13 1 0 -1.207429 1.267620 1.186433 14 1 0 -0.702022 -0.971249 0.413367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512372 0.000000 3 C 2.479111 1.343445 0.000000 4 C 2.857699 2.443429 1.467158 0.000000 5 C 2.527704 2.852770 2.443272 1.343254 0.000000 6 C 1.539592 2.527674 2.857600 2.478996 1.512382 7 H 1.103495 2.135806 2.986161 3.249249 2.921223 8 H 2.247560 1.087883 2.117890 3.441168 3.938870 9 H 3.479814 2.116923 1.087759 2.204919 3.397667 10 H 3.927921 3.397892 2.204923 1.087757 2.116734 11 H 3.492039 3.938863 3.441003 2.117683 1.087880 12 H 2.173811 3.460583 3.868449 3.344362 2.161261 13 H 2.173415 2.921268 3.249142 2.986012 2.135842 14 H 1.096390 2.161282 3.344496 3.868541 3.460641 6 7 8 9 10 6 C 0.000000 7 H 2.173382 0.000000 8 H 3.492037 2.745107 0.000000 9 H 3.927701 3.941359 2.456461 0.000000 10 H 3.479674 4.217064 4.305580 2.514705 0.000000 11 H 2.247560 3.758979 5.025735 4.305340 2.456185 12 H 1.096389 2.421817 4.366209 4.952105 4.249365 13 H 1.103497 3.067139 3.759071 4.216630 3.940956 14 H 2.173851 1.756849 2.481654 4.249450 4.952249 11 12 13 14 11 H 0.000000 12 H 2.481610 0.000000 13 H 2.745136 1.756846 0.000000 14 H 4.366240 2.576688 2.421901 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196693 0.727679 -0.242240 2 6 0 -0.109652 1.425240 0.064586 3 6 0 -1.258011 0.729179 0.104775 4 6 0 -1.261624 -0.722922 -0.104843 5 6 0 -0.116901 -1.424588 -0.064737 6 6 0 1.192918 -0.733661 0.242337 7 1 0 1.358876 0.753952 -1.333435 8 1 0 -0.108747 2.506233 0.186829 9 1 0 -2.207187 1.232306 0.275503 10 1 0 -2.213361 -1.221431 -0.274845 11 1 0 -0.121436 -2.505559 -0.187055 12 1 0 2.035003 -1.277575 -0.201644 13 1 0 1.354834 -0.760810 1.333553 14 1 0 2.041480 1.267321 0.201825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0554272 5.0424048 2.6758144 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5837845643 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000005 -0.000968 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910676 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034218 0.000042344 0.000217329 2 6 0.000043122 0.000076103 -0.000093435 3 6 -0.000019914 -0.000074519 0.000128554 4 6 0.000122655 0.000014808 -0.000071275 5 6 -0.000119410 0.000008604 0.000092964 6 6 0.000004164 -0.000058367 -0.000245703 7 1 -0.000002763 -0.000035379 -0.000079268 8 1 -0.000012376 -0.000007679 -0.000031651 9 1 0.000010486 0.000006712 -0.000026615 10 1 0.000022039 -0.000007261 -0.000008701 11 1 -0.000023698 -0.000004002 0.000039724 12 1 0.000029765 -0.000017875 -0.000001804 13 1 -0.000023017 0.000019343 0.000075480 14 1 0.000003165 0.000037169 0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245703 RMS 0.000072008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148698 RMS 0.000031843 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -6.33D-07 DEPred=-5.21D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.28D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00320 0.01099 0.01210 0.01400 0.01564 Eigenvalues --- 0.01718 0.02594 0.04725 0.05520 0.06695 Eigenvalues --- 0.06956 0.09730 0.09982 0.10233 0.12322 Eigenvalues --- 0.14607 0.15965 0.16021 0.16316 0.20549 Eigenvalues --- 0.21131 0.22000 0.33696 0.33716 0.33749 Eigenvalues --- 0.33808 0.34649 0.37229 0.37230 0.37335 Eigenvalues --- 0.39793 0.42213 0.43070 0.45281 0.57667 Eigenvalues --- 0.60721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.86702091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65533 -0.24140 -0.31317 -0.14342 0.04266 Iteration 1 RMS(Cart)= 0.00218154 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 0.00000 -0.00015 -0.00001 -0.00016 2.85781 R2 2.90941 -0.00008 0.00067 0.00035 0.00102 2.91042 R3 2.08530 0.00008 -0.00026 0.00006 -0.00020 2.08510 R4 2.07188 -0.00003 0.00003 -0.00002 0.00000 2.07188 R5 2.53874 -0.00005 0.00016 -0.00037 -0.00022 2.53853 R6 2.05580 -0.00001 0.00004 -0.00002 0.00002 2.05582 R7 2.77253 0.00003 -0.00007 -0.00007 -0.00013 2.77239 R8 2.05557 0.00000 -0.00003 0.00003 0.00001 2.05557 R9 2.53838 0.00015 -0.00010 0.00036 0.00026 2.53864 R10 2.05556 0.00001 -0.00003 0.00004 0.00001 2.05558 R11 2.85799 -0.00003 -0.00013 -0.00005 -0.00018 2.85781 R12 2.05579 0.00000 0.00003 -0.00001 0.00003 2.05582 R13 2.07188 -0.00002 0.00003 -0.00002 0.00001 2.07189 R14 2.08531 0.00008 -0.00026 0.00004 -0.00022 2.08509 A1 1.95177 0.00003 0.00025 0.00037 0.00062 1.95239 A2 1.89292 -0.00002 -0.00004 0.00002 -0.00002 1.89290 A3 1.93517 0.00001 -0.00035 -0.00003 -0.00038 1.93479 A4 1.91155 -0.00001 0.00009 0.00008 0.00017 1.91172 A5 1.91941 -0.00001 -0.00016 -0.00046 -0.00062 1.91879 A6 1.84995 0.00001 0.00021 0.00001 0.00022 1.85017 A7 2.10068 0.00004 0.00006 0.00045 0.00050 2.10118 A8 2.07190 -0.00004 -0.00019 -0.00033 -0.00052 2.07138 A9 2.10852 0.00000 0.00011 -0.00013 -0.00002 2.10851 A10 2.10671 -0.00002 0.00017 0.00004 0.00021 2.10692 A11 2.10707 0.00002 -0.00028 -0.00001 -0.00029 2.10678 A12 2.06924 0.00000 0.00011 -0.00006 0.00006 2.06930 A13 2.10672 -0.00003 0.00017 0.00005 0.00022 2.10694 A14 2.06925 -0.00001 0.00012 -0.00007 0.00005 2.06930 A15 2.10704 0.00003 -0.00030 0.00005 -0.00025 2.10679 A16 2.10074 0.00000 0.00009 0.00035 0.00045 2.10118 A17 2.10847 0.00003 0.00007 -0.00001 0.00006 2.10853 A18 2.07189 -0.00003 -0.00020 -0.00032 -0.00051 2.07138 A19 1.95179 0.00001 0.00027 0.00038 0.00065 1.95244 A20 1.91935 0.00000 -0.00020 -0.00029 -0.00049 1.91886 A21 1.91159 -0.00001 0.00012 -0.00009 0.00003 1.91162 A22 1.93513 0.00002 -0.00038 0.00011 -0.00027 1.93485 A23 1.89296 -0.00003 -0.00001 -0.00015 -0.00016 1.89280 A24 1.84995 0.00001 0.00020 0.00003 0.00023 1.85018 D1 -0.52971 0.00003 0.00100 0.00106 0.00205 -0.52766 D2 2.68059 0.00002 0.00130 0.00136 0.00266 2.68325 D3 1.58000 0.00002 0.00124 0.00140 0.00264 1.58264 D4 -1.49289 0.00001 0.00155 0.00171 0.00326 -1.48963 D5 -2.67880 0.00002 0.00128 0.00141 0.00269 -2.67612 D6 0.53150 0.00001 0.00158 0.00172 0.00330 0.53479 D7 0.74332 -0.00005 -0.00138 -0.00240 -0.00378 0.73955 D8 2.90124 -0.00001 -0.00182 -0.00220 -0.00403 2.89722 D9 -1.35563 -0.00002 -0.00162 -0.00239 -0.00401 -1.35964 D10 -1.35554 -0.00003 -0.00155 -0.00272 -0.00427 -1.35981 D11 0.80238 0.00000 -0.00200 -0.00252 -0.00452 0.79787 D12 2.82870 0.00000 -0.00179 -0.00271 -0.00450 2.82419 D13 2.90131 -0.00002 -0.00176 -0.00251 -0.00428 2.89704 D14 -1.22395 0.00001 -0.00221 -0.00231 -0.00452 -1.22847 D15 0.80237 0.00001 -0.00201 -0.00250 -0.00451 0.79785 D16 0.03438 -0.00002 0.00019 0.00056 0.00075 0.03513 D17 -3.08778 0.00000 -0.00010 0.00235 0.00225 -3.08553 D18 3.10581 -0.00001 -0.00013 0.00024 0.00011 3.10592 D19 -0.01635 0.00001 -0.00042 0.00203 0.00161 -0.01474 D20 0.24229 0.00000 -0.00088 -0.00088 -0.00177 0.24052 D21 -2.91903 0.00000 -0.00113 0.00053 -0.00060 -2.91963 D22 -2.91832 -0.00002 -0.00060 -0.00263 -0.00324 -2.92156 D23 0.20354 -0.00002 -0.00085 -0.00122 -0.00207 0.20147 D24 0.03465 -0.00002 0.00040 -0.00056 -0.00016 0.03449 D25 3.10588 -0.00001 -0.00007 -0.00017 -0.00024 3.10565 D26 -3.08679 -0.00003 0.00065 -0.00200 -0.00135 -3.08814 D27 -0.01555 -0.00001 0.00018 -0.00161 -0.00143 -0.01699 D28 -0.53000 0.00005 0.00078 0.00217 0.00295 -0.52705 D29 -2.67901 0.00003 0.00112 0.00219 0.00331 -2.67569 D30 1.57981 0.00003 0.00109 0.00219 0.00328 1.58309 D31 2.68049 0.00003 0.00123 0.00177 0.00300 2.68349 D32 0.53148 0.00001 0.00157 0.00180 0.00337 0.53485 D33 -1.49289 0.00001 0.00154 0.00180 0.00334 -1.48955 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007842 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-7.110445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201038 -0.152383 -0.114833 2 6 0 1.248401 -0.045677 0.303211 3 6 0 1.893553 1.129962 0.224549 4 6 0 1.195332 2.339322 -0.225208 5 6 0 -0.145456 2.368585 -0.303519 6 6 0 -0.962588 1.166560 0.114149 7 1 0 -0.237223 -0.418261 -1.185095 8 1 0 1.772732 -0.949892 0.604841 9 1 0 2.949790 1.201795 0.474414 10 1 0 1.785804 3.217452 -0.477122 11 1 0 -0.666362 3.274860 -0.604906 12 1 0 -1.921043 1.142161 -0.417688 13 1 0 -1.210988 1.267994 1.184411 14 1 0 -0.701454 -0.970225 0.416952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512290 0.000000 3 C 2.479294 1.343330 0.000000 4 C 2.858430 2.443412 1.467086 0.000000 5 C 2.528630 2.853001 2.443481 1.343393 0.000000 6 C 1.540131 2.528584 2.858508 2.479345 1.512287 7 H 1.103386 2.135639 2.987356 3.252362 2.924398 8 H 2.247158 1.087892 2.117785 3.441119 3.939144 9 H 3.479759 2.116653 1.087763 2.204894 3.398107 10 H 3.928687 3.397901 2.204895 1.087764 2.116715 11 H 3.493235 3.939157 3.441184 2.117855 1.087893 12 H 2.173932 3.460639 3.868301 3.343955 2.160985 13 H 2.173822 2.924181 3.252470 2.987498 2.135555 14 H 1.096393 2.160939 3.343930 3.868238 3.460616 6 7 8 9 10 6 C 0.000000 7 H 2.173902 0.000000 8 H 3.493154 2.743433 0.000000 9 H 3.929088 3.941523 2.456060 0.000000 10 H 3.479859 4.220459 4.305528 2.514589 0.000000 11 H 2.247157 3.762967 5.026052 4.305704 2.456165 12 H 1.096394 2.420554 4.366489 4.952213 4.248656 13 H 1.103383 3.066958 3.762645 4.221439 3.942314 14 H 2.173875 1.756909 2.481393 4.248829 4.952015 11 12 13 14 11 H 0.000000 12 H 2.481467 0.000000 13 H 2.743316 1.756910 0.000000 14 H 4.366482 2.578021 2.420380 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193950 0.733213 -0.241070 2 6 0 -0.115689 1.424828 0.064765 3 6 0 -1.261152 0.724195 0.104317 4 6 0 -1.258949 -0.728005 -0.104136 5 6 0 -0.111351 -1.425245 -0.064397 6 6 0 1.196280 -0.729580 0.240834 7 1 0 1.358092 0.762579 -1.331784 8 1 0 -0.119311 2.505906 0.186279 9 1 0 -2.212549 1.224040 0.272330 10 1 0 -2.208623 -1.230452 -0.274124 11 1 0 -0.111726 -2.506359 -0.185658 12 1 0 2.039316 -1.269319 -0.206438 13 1 0 1.360817 -0.758323 1.331501 14 1 0 2.035452 1.275491 0.206018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543700 5.0416498 2.6745186 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5641543885 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000159 -0.000017 -0.002020 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911203 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150853 0.000240088 0.000363718 2 6 0.000002940 -0.000021253 -0.000101116 3 6 0.000064233 -0.000050205 0.000054021 4 6 -0.000067951 0.000055340 -0.000180556 5 6 0.000051209 -0.000000411 0.000082256 6 6 0.000141787 -0.000227883 -0.000290646 7 1 -0.000001365 -0.000046482 -0.000119159 8 1 0.000005224 -0.000003082 -0.000040284 9 1 -0.000012831 0.000045042 0.000051358 10 1 0.000024851 -0.000001183 0.000046670 11 1 0.000004418 -0.000003289 0.000013710 12 1 0.000009448 -0.000006815 0.000040305 13 1 -0.000058925 0.000010624 0.000125714 14 1 -0.000012185 0.000009511 -0.000045990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363718 RMS 0.000107846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241278 RMS 0.000042933 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -5.26D-07 DEPred=-7.11D-07 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.76D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00210 0.01208 0.01321 0.01500 0.01699 Eigenvalues --- 0.01952 0.02520 0.04616 0.04899 0.06697 Eigenvalues --- 0.07173 0.09772 0.09986 0.10301 0.12341 Eigenvalues --- 0.14481 0.15965 0.16022 0.16604 0.20580 Eigenvalues --- 0.21624 0.22002 0.33697 0.33716 0.33777 Eigenvalues --- 0.33801 0.34671 0.37230 0.37236 0.37281 Eigenvalues --- 0.39989 0.42231 0.43144 0.51217 0.54656 Eigenvalues --- 0.61482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.49568073D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75912 0.68605 -0.42367 -0.05721 0.03571 Iteration 1 RMS(Cart)= 0.00085112 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85781 0.00002 0.00001 -0.00011 -0.00009 2.85772 R2 2.91042 -0.00024 0.00003 -0.00006 -0.00003 2.91040 R3 2.08510 0.00013 -0.00002 0.00017 0.00015 2.08525 R4 2.07188 -0.00002 0.00001 -0.00006 -0.00005 2.07183 R5 2.53853 0.00003 0.00005 0.00013 0.00018 2.53871 R6 2.05582 -0.00001 0.00002 -0.00003 -0.00001 2.05581 R7 2.77239 0.00005 0.00002 0.00001 0.00003 2.77242 R8 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R9 2.53864 -0.00003 0.00004 -0.00025 -0.00021 2.53843 R10 2.05558 0.00000 0.00001 -0.00001 -0.00001 2.05557 R11 2.85781 0.00003 0.00002 -0.00009 -0.00007 2.85774 R12 2.05582 -0.00001 0.00001 -0.00003 -0.00002 2.05580 R13 2.07189 -0.00003 0.00000 -0.00006 -0.00006 2.07183 R14 2.08509 0.00014 -0.00001 0.00018 0.00016 2.08526 A1 1.95239 0.00003 0.00000 0.00037 0.00037 1.95276 A2 1.89290 -0.00003 -0.00008 -0.00020 -0.00028 1.89262 A3 1.93479 0.00002 0.00005 0.00004 0.00008 1.93487 A4 1.91172 -0.00001 0.00000 -0.00014 -0.00015 1.91157 A5 1.91879 0.00000 0.00001 -0.00002 -0.00001 1.91878 A6 1.85017 -0.00001 0.00002 -0.00007 -0.00004 1.85013 A7 2.10118 0.00001 -0.00003 0.00022 0.00019 2.10137 A8 2.07138 -0.00001 0.00003 -0.00029 -0.00026 2.07112 A9 2.10851 0.00000 0.00002 0.00007 0.00009 2.10859 A10 2.10692 -0.00003 0.00003 -0.00002 0.00001 2.10693 A11 2.10678 0.00005 -0.00003 0.00010 0.00008 2.10686 A12 2.06930 -0.00002 0.00001 -0.00008 -0.00007 2.06923 A13 2.10694 -0.00004 0.00001 -0.00001 0.00000 2.10694 A14 2.06930 -0.00002 0.00001 -0.00007 -0.00007 2.06924 A15 2.10679 0.00005 -0.00003 0.00007 0.00005 2.10683 A16 2.10118 0.00003 -0.00004 0.00027 0.00023 2.10141 A17 2.10853 -0.00001 0.00001 0.00001 0.00002 2.10855 A18 2.07138 -0.00001 0.00003 -0.00030 -0.00027 2.07111 A19 1.95244 0.00002 -0.00004 0.00038 0.00034 1.95278 A20 1.91886 0.00000 -0.00004 -0.00008 -0.00013 1.91874 A21 1.91162 -0.00001 0.00007 -0.00009 -0.00002 1.91160 A22 1.93485 0.00001 0.00000 -0.00001 -0.00001 1.93484 A23 1.89280 -0.00001 -0.00001 -0.00015 -0.00016 1.89264 A24 1.85018 -0.00001 0.00002 -0.00007 -0.00005 1.85013 D1 -0.52766 0.00004 0.00002 0.00176 0.00179 -0.52587 D2 2.68325 0.00002 -0.00021 0.00179 0.00157 2.68482 D3 1.58264 0.00003 -0.00003 0.00168 0.00165 1.58429 D4 -1.48963 0.00000 -0.00027 0.00170 0.00144 -1.48820 D5 -2.67612 0.00001 -0.00003 0.00150 0.00147 -2.67464 D6 0.53479 -0.00002 -0.00026 0.00153 0.00126 0.53606 D7 0.73955 -0.00003 0.00016 -0.00187 -0.00171 0.73783 D8 2.89722 -0.00001 0.00011 -0.00168 -0.00157 2.89564 D9 -1.35964 -0.00003 0.00015 -0.00187 -0.00172 -1.36136 D10 -1.35981 -0.00001 0.00026 -0.00176 -0.00150 -1.36130 D11 0.79787 0.00001 0.00021 -0.00156 -0.00136 0.79651 D12 2.82419 -0.00001 0.00025 -0.00175 -0.00150 2.82269 D13 2.89704 0.00001 0.00023 -0.00158 -0.00135 2.89569 D14 -1.22847 0.00003 0.00018 -0.00139 -0.00121 -1.22969 D15 0.79785 0.00001 0.00022 -0.00158 -0.00136 0.79650 D16 0.03513 -0.00005 0.00000 -0.00100 -0.00100 0.03414 D17 -3.08553 -0.00006 -0.00065 -0.00118 -0.00183 -3.08735 D18 3.10592 -0.00002 0.00024 -0.00104 -0.00080 3.10513 D19 -0.01474 -0.00004 -0.00041 -0.00122 -0.00162 -0.01636 D20 0.24052 0.00001 -0.00023 0.00037 0.00014 0.24066 D21 -2.91963 -0.00003 -0.00090 -0.00048 -0.00138 -2.92101 D22 -2.92156 0.00002 0.00040 0.00055 0.00095 -2.92060 D23 0.20147 -0.00001 -0.00026 -0.00030 -0.00057 0.20091 D24 0.03449 -0.00002 0.00043 -0.00063 -0.00020 0.03429 D25 3.10565 -0.00002 0.00044 -0.00092 -0.00048 3.10517 D26 -3.08814 0.00001 0.00111 0.00025 0.00136 -3.08679 D27 -0.01699 0.00002 0.00112 -0.00004 0.00107 -0.01591 D28 -0.52705 0.00002 -0.00038 0.00138 0.00100 -0.52605 D29 -2.67569 0.00000 -0.00030 0.00123 0.00093 -2.67477 D30 1.58309 0.00002 -0.00032 0.00141 0.00109 1.58418 D31 2.68349 0.00001 -0.00039 0.00166 0.00127 2.68477 D32 0.53485 -0.00001 -0.00031 0.00150 0.00119 0.53605 D33 -1.48955 0.00001 -0.00033 0.00169 0.00136 -1.48819 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003054 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-4.222178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201134 -0.152547 -0.114219 2 6 0 1.248616 -0.045823 0.302558 3 6 0 1.893725 1.129963 0.224109 4 6 0 1.195421 2.339375 -0.225432 5 6 0 -0.145265 2.368610 -0.303586 6 6 0 -0.962577 1.166624 0.113700 7 1 0 -0.237928 -0.419475 -1.184283 8 1 0 1.773100 -0.950238 0.603302 9 1 0 2.949768 1.202063 0.474712 10 1 0 1.785811 3.217966 -0.475913 11 1 0 -0.666268 3.275017 -0.604372 12 1 0 -1.920622 1.142063 -0.418806 13 1 0 -1.211822 1.268469 1.183816 14 1 0 -0.701364 -0.969814 0.418568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512240 0.000000 3 C 2.479462 1.343426 0.000000 4 C 2.858743 2.443516 1.467103 0.000000 5 C 2.528876 2.853033 2.443396 1.343280 0.000000 6 C 1.540115 2.528848 2.858670 2.479377 1.512249 7 H 1.103468 2.135445 2.988021 3.253481 2.925343 8 H 2.246942 1.087887 2.117918 3.441230 3.939203 9 H 3.479941 2.116783 1.087763 2.204861 3.397912 10 H 3.929266 3.398075 2.204865 1.087761 2.116638 11 H 3.493537 3.939198 3.441105 2.117760 1.087884 12 H 2.173804 3.460564 3.868168 3.343751 2.160922 13 H 2.173861 2.925361 3.253405 2.987916 2.135467 14 H 1.096365 2.160935 3.343855 3.868237 3.460610 6 7 8 9 10 6 C 0.000000 7 H 2.173841 0.000000 8 H 3.493529 2.742518 0.000000 9 H 3.929126 3.942468 2.456314 0.000000 10 H 3.479839 4.222355 4.305669 2.514428 0.000000 11 H 2.246942 3.764179 5.026110 4.305494 2.456104 12 H 1.096364 2.419879 4.366464 4.952037 4.248562 13 H 1.103470 3.066842 3.764229 4.222093 3.942213 14 H 2.173832 1.756923 2.481428 4.248642 4.952134 11 12 13 14 11 H 0.000000 12 H 2.481397 0.000000 13 H 2.742533 1.756921 0.000000 14 H 4.366489 2.578334 2.419934 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196636 0.729348 -0.240321 2 6 0 -0.110904 1.425301 0.064410 3 6 0 -1.258777 0.728452 0.104183 4 6 0 -1.261480 -0.723771 -0.104222 5 6 0 -0.116333 -1.424814 -0.064499 6 6 0 1.193812 -0.733825 0.240379 7 1 0 1.361861 0.758917 -1.330948 8 1 0 -0.110873 2.506467 0.185142 9 1 0 -2.208423 1.231310 0.273101 10 1 0 -2.213028 -1.223156 -0.272725 11 1 0 -0.120374 -2.505965 -0.185275 12 1 0 2.034706 -1.276145 -0.207730 13 1 0 1.358845 -0.764055 1.331019 14 1 0 2.039556 1.268475 0.207837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542989 5.0413922 2.6741255 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5600191574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000053 0.000015 0.001703 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911623 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112322 0.000240426 0.000180644 2 6 0.000049549 0.000080356 -0.000050821 3 6 -0.000000088 -0.000143679 0.000078054 4 6 0.000026400 0.000065273 -0.000042717 5 6 -0.000064197 0.000008345 0.000048766 6 6 0.000141013 -0.000221027 -0.000197579 7 1 -0.000019712 -0.000051635 -0.000078282 8 1 0.000013014 0.000009287 -0.000000437 9 1 0.000002006 0.000018582 -0.000014078 10 1 0.000025429 -0.000015041 -0.000006056 11 1 0.000006384 0.000008264 0.000004821 12 1 -0.000011955 -0.000003037 0.000038251 13 1 -0.000048975 0.000010938 0.000075915 14 1 -0.000006545 -0.000007052 -0.000036481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240426 RMS 0.000082341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201666 RMS 0.000034725 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -4.21D-07 DEPred=-4.22D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 7.54D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00236 0.01193 0.01336 0.01532 0.01706 Eigenvalues --- 0.02470 0.02608 0.04442 0.04933 0.06703 Eigenvalues --- 0.07486 0.09814 0.09989 0.10374 0.12366 Eigenvalues --- 0.14612 0.15965 0.16022 0.16685 0.20604 Eigenvalues --- 0.22003 0.22156 0.33698 0.33717 0.33771 Eigenvalues --- 0.33810 0.34522 0.37127 0.37230 0.37242 Eigenvalues --- 0.38111 0.42327 0.43245 0.49970 0.57831 Eigenvalues --- 0.63169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.34930893D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31458 -0.08318 -0.61624 0.16212 0.22271 Iteration 1 RMS(Cart)= 0.00044462 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00004 -0.00002 0.00002 -0.00001 2.85771 R2 2.91040 -0.00020 -0.00014 -0.00026 -0.00040 2.90999 R3 2.08525 0.00009 0.00013 0.00012 0.00025 2.08550 R4 2.07183 -0.00001 -0.00004 0.00000 -0.00004 2.07179 R5 2.53871 -0.00009 -0.00014 0.00000 -0.00014 2.53857 R6 2.05581 0.00000 -0.00002 0.00004 0.00001 2.05582 R7 2.77242 0.00004 0.00002 0.00011 0.00013 2.77256 R8 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05557 R9 2.53843 0.00006 0.00008 0.00002 0.00010 2.53853 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00002 -0.00004 0.00002 -0.00002 2.85771 R12 2.05580 0.00000 -0.00002 0.00004 0.00002 2.05582 R13 2.07183 -0.00001 -0.00004 0.00000 -0.00004 2.07179 R14 2.08526 0.00008 0.00013 0.00012 0.00025 2.08550 A1 1.95276 0.00003 0.00015 0.00017 0.00032 1.95307 A2 1.89262 -0.00001 -0.00011 -0.00005 -0.00016 1.89246 A3 1.93487 0.00000 0.00007 -0.00001 0.00006 1.93494 A4 1.91157 0.00000 -0.00008 0.00011 0.00003 1.91160 A5 1.91878 -0.00001 0.00001 0.00002 0.00003 1.91881 A6 1.85013 -0.00002 -0.00005 -0.00027 -0.00032 1.84981 A7 2.10137 0.00003 0.00012 0.00000 0.00012 2.10149 A8 2.07112 0.00000 -0.00013 0.00008 -0.00005 2.07107 A9 2.10859 -0.00003 0.00001 -0.00006 -0.00005 2.10854 A10 2.10693 -0.00002 -0.00003 0.00002 -0.00002 2.10692 A11 2.10686 0.00003 0.00008 0.00006 0.00013 2.10699 A12 2.06923 -0.00001 -0.00005 -0.00007 -0.00013 2.06910 A13 2.10694 -0.00003 -0.00004 0.00002 -0.00002 2.10691 A14 2.06924 -0.00001 -0.00006 -0.00007 -0.00013 2.06910 A15 2.10683 0.00004 0.00010 0.00006 0.00015 2.10699 A16 2.10141 0.00000 0.00008 0.00000 0.00008 2.10149 A17 2.10855 -0.00001 0.00004 -0.00006 -0.00001 2.10854 A18 2.07111 0.00001 -0.00012 0.00008 -0.00004 2.07107 A19 1.95278 0.00001 0.00012 0.00017 0.00029 1.95307 A20 1.91874 0.00000 0.00003 0.00003 0.00006 1.91880 A21 1.91160 0.00000 -0.00009 0.00011 0.00001 1.91161 A22 1.93484 0.00001 0.00009 0.00000 0.00009 1.93493 A23 1.89264 -0.00001 -0.00011 -0.00006 -0.00017 1.89247 A24 1.85013 -0.00002 -0.00004 -0.00027 -0.00032 1.84981 D1 -0.52587 0.00000 0.00055 0.00033 0.00088 -0.52499 D2 2.68482 0.00000 0.00063 -0.00003 0.00060 2.68542 D3 1.58429 0.00002 0.00047 0.00054 0.00101 1.58531 D4 -1.48820 0.00001 0.00054 0.00018 0.00073 -1.48747 D5 -2.67464 -0.00001 0.00039 0.00018 0.00057 -2.67407 D6 0.53606 -0.00002 0.00046 -0.00018 0.00028 0.53634 D7 0.73783 -0.00001 -0.00063 -0.00048 -0.00112 0.73671 D8 2.89564 0.00001 -0.00042 -0.00035 -0.00076 2.89488 D9 -1.36136 -0.00001 -0.00051 -0.00060 -0.00110 -1.36246 D10 -1.36130 -0.00002 -0.00054 -0.00060 -0.00114 -1.36244 D11 0.79651 0.00000 -0.00032 -0.00046 -0.00078 0.79572 D12 2.82269 -0.00002 -0.00041 -0.00071 -0.00112 2.82157 D13 2.89569 0.00000 -0.00044 -0.00035 -0.00079 2.89490 D14 -1.22969 0.00003 -0.00022 -0.00022 -0.00043 -1.23012 D15 0.79650 0.00000 -0.00031 -0.00047 -0.00077 0.79572 D16 0.03414 -0.00002 -0.00044 0.00004 -0.00040 0.03374 D17 -3.08735 -0.00001 -0.00016 0.00018 0.00002 -3.08734 D18 3.10513 -0.00001 -0.00052 0.00041 -0.00011 3.10502 D19 -0.01636 0.00000 -0.00024 0.00055 0.00031 -0.01605 D20 0.24066 0.00000 0.00039 -0.00027 0.00012 0.24078 D21 -2.92101 0.00000 0.00029 -0.00033 -0.00004 -2.92105 D22 -2.92060 -0.00001 0.00012 -0.00041 -0.00029 -2.92089 D23 0.20091 -0.00001 0.00002 -0.00046 -0.00045 0.20046 D24 0.03429 -0.00002 -0.00051 0.00002 -0.00050 0.03380 D25 3.10517 0.00000 -0.00053 0.00040 -0.00013 3.10504 D26 -3.08679 -0.00002 -0.00041 0.00008 -0.00033 -3.08711 D27 -0.01591 -0.00001 -0.00042 0.00046 0.00004 -0.01587 D28 -0.52605 0.00002 0.00065 0.00035 0.00100 -0.52505 D29 -2.67477 0.00000 0.00046 0.00020 0.00065 -2.67411 D30 1.58418 0.00002 0.00053 0.00056 0.00109 1.58526 D31 2.68477 0.00000 0.00065 -0.00002 0.00064 2.68540 D32 0.53605 -0.00002 0.00046 -0.00017 0.00029 0.53634 D33 -1.48819 0.00001 0.00054 0.00019 0.00072 -1.48747 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.372571D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5401 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.1035 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3434 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4671 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3433 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5122 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1035 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 111.8848 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4391 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.86 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5251 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.9377 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.0046 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.6664 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.8134 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7183 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.7139 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.558 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.7187 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5585 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.7126 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.4021 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.8111 -DE/DX = 0.0 ! ! A18 A(6,5,11) 118.6659 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.8862 -DE/DX = 0.0 ! ! A20 A(1,6,12) 109.9357 -DE/DX = 0.0 ! ! A21 A(1,6,13) 109.5265 -DE/DX = 0.0 ! ! A22 A(5,6,12) 110.8584 -DE/DX = 0.0 ! ! A23 A(5,6,13) 108.4401 -DE/DX = 0.0 ! ! A24 A(12,6,13) 106.0044 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.1303 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.8291 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 90.7733 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -85.2673 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -153.2457 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) 30.7137 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 42.2748 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.9081 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -78.0001 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.9969 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 45.6365 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 161.7282 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) 165.9107 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) -70.4559 -DE/DX = 0.0 ! ! D15 D(14,1,6,13) 45.6359 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.9558 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -176.8924 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 177.9106 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.9376 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 13.7891 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -167.3614 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -167.3383 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 11.5112 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.9649 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 177.9129 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -176.8598 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -0.9117 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.1403 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.2528 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 90.7667 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 153.8257 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 30.7132 -DE/DX = 0.0 ! ! D33 D(11,5,6,13) -85.2673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201134 -0.152547 -0.114219 2 6 0 1.248616 -0.045823 0.302558 3 6 0 1.893725 1.129963 0.224109 4 6 0 1.195421 2.339375 -0.225432 5 6 0 -0.145265 2.368610 -0.303586 6 6 0 -0.962577 1.166624 0.113700 7 1 0 -0.237928 -0.419475 -1.184283 8 1 0 1.773100 -0.950238 0.603302 9 1 0 2.949768 1.202063 0.474712 10 1 0 1.785811 3.217966 -0.475913 11 1 0 -0.666268 3.275017 -0.604372 12 1 0 -1.920622 1.142063 -0.418806 13 1 0 -1.211822 1.268469 1.183816 14 1 0 -0.701364 -0.969814 0.418568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512240 0.000000 3 C 2.479462 1.343426 0.000000 4 C 2.858743 2.443516 1.467103 0.000000 5 C 2.528876 2.853033 2.443396 1.343280 0.000000 6 C 1.540115 2.528848 2.858670 2.479377 1.512249 7 H 1.103468 2.135445 2.988021 3.253481 2.925343 8 H 2.246942 1.087887 2.117918 3.441230 3.939203 9 H 3.479941 2.116783 1.087763 2.204861 3.397912 10 H 3.929266 3.398075 2.204865 1.087761 2.116638 11 H 3.493537 3.939198 3.441105 2.117760 1.087884 12 H 2.173804 3.460564 3.868168 3.343751 2.160922 13 H 2.173861 2.925361 3.253405 2.987916 2.135467 14 H 1.096365 2.160935 3.343855 3.868237 3.460610 6 7 8 9 10 6 C 0.000000 7 H 2.173841 0.000000 8 H 3.493529 2.742518 0.000000 9 H 3.929126 3.942468 2.456314 0.000000 10 H 3.479839 4.222355 4.305669 2.514428 0.000000 11 H 2.246942 3.764179 5.026110 4.305494 2.456104 12 H 1.096364 2.419879 4.366464 4.952037 4.248562 13 H 1.103470 3.066842 3.764229 4.222093 3.942213 14 H 2.173832 1.756923 2.481428 4.248642 4.952134 11 12 13 14 11 H 0.000000 12 H 2.481397 0.000000 13 H 2.742533 1.756921 0.000000 14 H 4.366489 2.578334 2.419934 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196636 0.729348 -0.240321 2 6 0 -0.110904 1.425301 0.064410 3 6 0 -1.258777 0.728452 0.104183 4 6 0 -1.261480 -0.723771 -0.104222 5 6 0 -0.116333 -1.424814 -0.064499 6 6 0 1.193812 -0.733825 0.240379 7 1 0 1.361861 0.758917 -1.330948 8 1 0 -0.110873 2.506467 0.185142 9 1 0 -2.208423 1.231310 0.273101 10 1 0 -2.213028 -1.223156 -0.272725 11 1 0 -0.120374 -2.505965 -0.185275 12 1 0 2.034706 -1.276145 -0.207730 13 1 0 1.358845 -0.764055 1.331019 14 1 0 2.039556 1.268475 0.207837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542989 5.0413922 2.6741255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18491 -10.18471 -10.18129 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83030 -0.73478 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58236 -0.50039 -0.48289 -0.43742 -0.41424 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36478 -0.32811 -0.31319 Alpha occ. eigenvalues -- -0.29945 -0.20555 Alpha virt. eigenvalues -- -0.01712 0.08741 0.09761 0.13982 0.14125 Alpha virt. eigenvalues -- 0.15351 0.16858 0.17389 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23443 0.25631 0.26991 0.34211 0.40881 Alpha virt. eigenvalues -- 0.48223 0.48788 0.53100 0.55216 0.58233 Alpha virt. eigenvalues -- 0.58622 0.60154 0.60878 0.63737 0.64293 Alpha virt. eigenvalues -- 0.64828 0.66195 0.72450 0.73462 0.76567 Alpha virt. eigenvalues -- 0.83400 0.85019 0.85170 0.86530 0.87667 Alpha virt. eigenvalues -- 0.90955 0.91253 0.94337 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06329 1.06651 1.08664 1.16663 1.25081 Alpha virt. eigenvalues -- 1.34537 1.38600 1.41110 1.50851 1.51743 Alpha virt. eigenvalues -- 1.57892 1.59869 1.70355 1.72761 1.85298 Alpha virt. eigenvalues -- 1.86085 1.90215 1.93352 1.94360 2.00701 Alpha virt. eigenvalues -- 2.03642 2.05505 2.18150 2.18764 2.22666 Alpha virt. eigenvalues -- 2.23830 2.32780 2.38337 2.38936 2.52028 Alpha virt. eigenvalues -- 2.53016 2.56005 2.60911 2.67923 2.69179 Alpha virt. eigenvalues -- 2.74451 2.94589 3.17481 4.09927 4.16097 Alpha virt. eigenvalues -- 4.17203 4.37334 4.38664 4.60230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031098 0.371960 -0.035459 -0.027368 -0.028050 0.372929 2 C 0.371960 4.934355 0.665057 -0.032211 -0.039853 -0.028055 3 C -0.035459 0.665057 4.826565 0.436039 -0.032220 -0.027374 4 C -0.027368 -0.032211 0.436039 4.826450 0.665113 -0.035458 5 C -0.028050 -0.039853 -0.032220 0.665113 4.934292 0.371963 6 C 0.372929 -0.028055 -0.027374 -0.035458 0.371963 5.031103 7 H 0.359894 -0.041269 -0.007372 0.003810 0.001482 -0.036893 8 H -0.051536 0.361440 -0.035820 0.005066 0.000278 0.003776 9 H 0.006481 -0.050025 0.361585 -0.047879 0.005826 -0.000093 10 H -0.000093 0.005825 -0.047881 0.361590 -0.050032 0.006484 11 H 0.003776 0.000278 0.005068 -0.035824 0.361438 -0.051536 12 H -0.032902 0.003797 0.000778 0.003147 -0.029611 0.364888 13 H -0.036891 0.001482 0.003813 -0.007379 -0.041261 0.359900 14 H 0.364895 -0.029610 0.003146 0.000778 0.003796 -0.032900 7 8 9 10 11 12 1 C 0.359894 -0.051536 0.006481 -0.000093 0.003776 -0.032902 2 C -0.041269 0.361440 -0.050025 0.005825 0.000278 0.003797 3 C -0.007372 -0.035820 0.361585 -0.047881 0.005068 0.000778 4 C 0.003810 0.005066 -0.047879 0.361590 -0.035824 0.003147 5 C 0.001482 0.000278 0.005826 -0.050032 0.361438 -0.029611 6 C -0.036893 0.003776 -0.000093 0.006484 -0.051536 0.364888 7 H 0.606346 0.002543 -0.000178 0.000007 0.000036 -0.006958 8 H 0.002543 0.600680 -0.008024 -0.000167 0.000013 -0.000140 9 H -0.000178 -0.008024 0.614976 -0.005101 -0.000167 0.000009 10 H 0.000007 -0.000167 -0.005101 0.614989 -0.008030 -0.000148 11 H 0.000036 0.000013 -0.000167 -0.008030 0.600699 -0.004163 12 H -0.006958 -0.000140 0.000009 -0.000148 -0.004163 0.599595 13 H 0.006693 0.000036 0.000007 -0.000178 0.002543 -0.037698 14 H -0.037697 -0.004163 -0.000148 0.000009 -0.000140 -0.000088 13 14 1 C -0.036891 0.364895 2 C 0.001482 -0.029610 3 C 0.003813 0.003146 4 C -0.007379 0.000778 5 C -0.041261 0.003796 6 C 0.359900 -0.032900 7 H 0.006693 -0.037697 8 H 0.000036 -0.004163 9 H 0.000007 -0.000148 10 H -0.000178 0.000009 11 H 0.002543 -0.000140 12 H -0.037698 -0.000088 13 H 0.606335 -0.006958 14 H -0.006958 0.599579 Mulliken charges: 1 1 C -0.298735 2 C -0.123170 3 C -0.115925 4 C -0.115875 5 C -0.123161 6 C -0.298733 7 H 0.149557 8 H 0.126020 9 H 0.122730 10 H 0.122726 11 H 0.126011 12 H 0.139495 13 H 0.149557 14 H 0.139503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009675 2 C 0.002850 3 C 0.006805 4 C 0.006851 5 C 0.002850 6 C -0.009681 Electronic spatial extent (au): = 508.2317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3771 Y= -0.0008 Z= 0.0003 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2413 YY= -34.5689 ZZ= -38.5559 XY= -0.0001 XZ= 0.0001 YZ= 0.4020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5474 YY= 1.2198 ZZ= -2.7672 XY= -0.0001 XZ= 0.0001 YZ= 0.4020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8054 YYY= -0.0012 ZZZ= 0.0006 XYY= 0.2159 XXY= 0.0075 XXZ= -0.0007 XZZ= 2.6590 YZZ= -0.0054 YYZ= 0.0028 XYZ= -0.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8671 YYYY= -295.4499 ZZZZ= -60.8437 XXXY= -0.0034 XXXZ= 0.0133 YYYX= 0.0181 YYYZ= 4.1431 ZZZX= -0.0040 ZZZY= -1.8256 XXYY= -102.0933 XXZZ= -65.2217 YYZZ= -67.0464 XXYZ= 3.0033 YYXZ= -0.0044 ZZXY= -0.0052 N-N= 2.185600191574D+02 E-N=-9.769096263134D+02 KE= 2.310702847355D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|RLJ15|03-Nov- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.2011344323,-0.1525473882,-0.11421 88471|C,1.2486161262,-0.045822853,0.3025575465|C,1.8937245982,1.129963 3695,0.2241085886|C,1.1954208884,2.3393747367,-0.2254318705|C,-0.14526 48709,2.3686097455,-0.3035855696|C,-0.9625772391,1.1666240208,0.113699 6251|H,-0.2379278374,-0.419475099,-1.1842831773|H,1.7731002226,-0.9502 378466,0.603302407|H,2.949767695,1.2020626528,0.474712169|H,1.78581068 55,3.2179658257,-0.4759127957|H,-0.6662682373,3.2750172316,-0.60437246 59|H,-1.9206218007,1.1420629338,-0.4188055639|H,-1.2118223069,1.268468 9176,1.1838163416|H,-0.7013640911,-0.9698137472,0.4185682623||Version= EM64W-G09RevD.01|State=1-A|HF=-233.4189116|RMSD=8.408e-009|RMSF=8.234e -005|Dipole=-0.1285201,-0.0741367,0.0001181|Quadrupole=1.043576,0.8309 811,-1.8745571,0.1847859,0.3864964,-0.6695822|PG=C01 [X(C6H8)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 8 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:11:27 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2011344323,-0.1525473882,-0.1142188471 C,0,1.2486161262,-0.045822853,0.3025575465 C,0,1.8937245982,1.1299633695,0.2241085886 C,0,1.1954208884,2.3393747367,-0.2254318705 C,0,-0.1452648709,2.3686097455,-0.3035855696 C,0,-0.9625772391,1.1666240208,0.1136996251 H,0,-0.2379278374,-0.419475099,-1.1842831773 H,0,1.7731002226,-0.9502378466,0.603302407 H,0,2.949767695,1.2020626528,0.474712169 H,0,1.7858106855,3.2179658257,-0.4759127957 H,0,-0.6662682373,3.2750172316,-0.6043724659 H,0,-1.9206218007,1.1420629338,-0.4188055639 H,0,-1.2118223069,1.2684689176,1.1838163416 H,0,-0.7013640911,-0.9698137472,0.4185682623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1035 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3434 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4671 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5122 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1035 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8848 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.4391 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.86 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5251 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.9377 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.0046 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3996 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.6664 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.8134 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7183 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 120.7139 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 118.558 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.7187 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.5585 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.7126 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.4021 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.8111 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 118.6659 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.8862 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 109.9357 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 109.5265 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 110.8584 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 108.4401 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 106.0044 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.1303 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.8291 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 90.7733 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -85.2673 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -153.2457 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) 30.7137 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 42.2748 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.9081 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -78.0001 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -77.9969 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 45.6365 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 161.7282 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) 165.9107 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) -70.4559 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,13) 45.6359 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.9558 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -176.8924 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 177.9106 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.9376 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 13.7891 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -167.3614 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -167.3383 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 11.5112 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.9649 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 177.9129 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -176.8598 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) -0.9117 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.1403 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.2528 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 90.7667 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 153.8257 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 30.7132 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,13) -85.2673 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201134 -0.152547 -0.114219 2 6 0 1.248616 -0.045823 0.302558 3 6 0 1.893725 1.129963 0.224109 4 6 0 1.195421 2.339375 -0.225432 5 6 0 -0.145265 2.368610 -0.303586 6 6 0 -0.962577 1.166624 0.113700 7 1 0 -0.237928 -0.419475 -1.184283 8 1 0 1.773100 -0.950238 0.603302 9 1 0 2.949768 1.202063 0.474712 10 1 0 1.785811 3.217966 -0.475913 11 1 0 -0.666268 3.275017 -0.604372 12 1 0 -1.920622 1.142063 -0.418806 13 1 0 -1.211822 1.268469 1.183816 14 1 0 -0.701364 -0.969814 0.418568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512240 0.000000 3 C 2.479462 1.343426 0.000000 4 C 2.858743 2.443516 1.467103 0.000000 5 C 2.528876 2.853033 2.443396 1.343280 0.000000 6 C 1.540115 2.528848 2.858670 2.479377 1.512249 7 H 1.103468 2.135445 2.988021 3.253481 2.925343 8 H 2.246942 1.087887 2.117918 3.441230 3.939203 9 H 3.479941 2.116783 1.087763 2.204861 3.397912 10 H 3.929266 3.398075 2.204865 1.087761 2.116638 11 H 3.493537 3.939198 3.441105 2.117760 1.087884 12 H 2.173804 3.460564 3.868168 3.343751 2.160922 13 H 2.173861 2.925361 3.253405 2.987916 2.135467 14 H 1.096365 2.160935 3.343855 3.868237 3.460610 6 7 8 9 10 6 C 0.000000 7 H 2.173841 0.000000 8 H 3.493529 2.742518 0.000000 9 H 3.929126 3.942468 2.456314 0.000000 10 H 3.479839 4.222355 4.305669 2.514428 0.000000 11 H 2.246942 3.764179 5.026110 4.305494 2.456104 12 H 1.096364 2.419879 4.366464 4.952037 4.248562 13 H 1.103470 3.066842 3.764229 4.222093 3.942213 14 H 2.173832 1.756923 2.481428 4.248642 4.952134 11 12 13 14 11 H 0.000000 12 H 2.481397 0.000000 13 H 2.742533 1.756921 0.000000 14 H 4.366489 2.578334 2.419934 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196636 0.729348 -0.240321 2 6 0 -0.110904 1.425301 0.064410 3 6 0 -1.258777 0.728452 0.104183 4 6 0 -1.261480 -0.723771 -0.104222 5 6 0 -0.116333 -1.424814 -0.064499 6 6 0 1.193812 -0.733825 0.240379 7 1 0 1.361861 0.758917 -1.330948 8 1 0 -0.110873 2.506467 0.185142 9 1 0 -2.208423 1.231310 0.273101 10 1 0 -2.213028 -1.223156 -0.272725 11 1 0 -0.120374 -2.505965 -0.185275 12 1 0 2.034706 -1.276145 -0.207730 13 1 0 1.358845 -0.764055 1.331019 14 1 0 2.039556 1.268475 0.207837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542989 5.0413922 2.6741255 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5600191574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\Cyclohexadiene better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911623 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.70D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.60D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.13D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.49D-05. 19 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18491 -10.18471 -10.18129 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83030 -0.73478 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58236 -0.50039 -0.48289 -0.43742 -0.41424 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36478 -0.32811 -0.31319 Alpha occ. eigenvalues -- -0.29945 -0.20555 Alpha virt. eigenvalues -- -0.01712 0.08741 0.09761 0.13982 0.14125 Alpha virt. eigenvalues -- 0.15351 0.16858 0.17389 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23443 0.25631 0.26991 0.34211 0.40881 Alpha virt. eigenvalues -- 0.48223 0.48788 0.53100 0.55216 0.58233 Alpha virt. eigenvalues -- 0.58622 0.60154 0.60878 0.63737 0.64293 Alpha virt. eigenvalues -- 0.64828 0.66195 0.72450 0.73462 0.76567 Alpha virt. eigenvalues -- 0.83400 0.85019 0.85170 0.86530 0.87667 Alpha virt. eigenvalues -- 0.90955 0.91253 0.94337 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06329 1.06651 1.08664 1.16663 1.25081 Alpha virt. eigenvalues -- 1.34537 1.38600 1.41110 1.50851 1.51743 Alpha virt. eigenvalues -- 1.57892 1.59869 1.70355 1.72761 1.85298 Alpha virt. eigenvalues -- 1.86085 1.90215 1.93352 1.94360 2.00701 Alpha virt. eigenvalues -- 2.03642 2.05505 2.18150 2.18764 2.22666 Alpha virt. eigenvalues -- 2.23830 2.32780 2.38337 2.38936 2.52028 Alpha virt. eigenvalues -- 2.53016 2.56005 2.60911 2.67923 2.69179 Alpha virt. eigenvalues -- 2.74451 2.94589 3.17481 4.09927 4.16097 Alpha virt. eigenvalues -- 4.17203 4.37334 4.38664 4.60230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031098 0.371960 -0.035459 -0.027368 -0.028050 0.372929 2 C 0.371960 4.934352 0.665058 -0.032211 -0.039853 -0.028055 3 C -0.035459 0.665058 4.826567 0.436039 -0.032220 -0.027374 4 C -0.027368 -0.032211 0.436039 4.826451 0.665113 -0.035458 5 C -0.028050 -0.039853 -0.032220 0.665113 4.934292 0.371963 6 C 0.372929 -0.028055 -0.027374 -0.035458 0.371963 5.031103 7 H 0.359894 -0.041269 -0.007372 0.003810 0.001482 -0.036893 8 H -0.051536 0.361440 -0.035820 0.005066 0.000278 0.003776 9 H 0.006481 -0.050025 0.361585 -0.047879 0.005826 -0.000093 10 H -0.000093 0.005825 -0.047881 0.361590 -0.050032 0.006484 11 H 0.003776 0.000278 0.005068 -0.035824 0.361438 -0.051536 12 H -0.032902 0.003797 0.000778 0.003147 -0.029611 0.364888 13 H -0.036891 0.001482 0.003813 -0.007379 -0.041261 0.359900 14 H 0.364895 -0.029609 0.003146 0.000778 0.003796 -0.032900 7 8 9 10 11 12 1 C 0.359894 -0.051536 0.006481 -0.000093 0.003776 -0.032902 2 C -0.041269 0.361440 -0.050025 0.005825 0.000278 0.003797 3 C -0.007372 -0.035820 0.361585 -0.047881 0.005068 0.000778 4 C 0.003810 0.005066 -0.047879 0.361590 -0.035824 0.003147 5 C 0.001482 0.000278 0.005826 -0.050032 0.361438 -0.029611 6 C -0.036893 0.003776 -0.000093 0.006484 -0.051536 0.364888 7 H 0.606346 0.002543 -0.000178 0.000007 0.000036 -0.006958 8 H 0.002543 0.600680 -0.008024 -0.000167 0.000013 -0.000140 9 H -0.000178 -0.008024 0.614976 -0.005101 -0.000167 0.000009 10 H 0.000007 -0.000167 -0.005101 0.614989 -0.008030 -0.000148 11 H 0.000036 0.000013 -0.000167 -0.008030 0.600699 -0.004163 12 H -0.006958 -0.000140 0.000009 -0.000148 -0.004163 0.599595 13 H 0.006693 0.000036 0.000007 -0.000178 0.002543 -0.037698 14 H -0.037697 -0.004163 -0.000148 0.000009 -0.000140 -0.000088 13 14 1 C -0.036891 0.364895 2 C 0.001482 -0.029609 3 C 0.003813 0.003146 4 C -0.007379 0.000778 5 C -0.041261 0.003796 6 C 0.359900 -0.032900 7 H 0.006693 -0.037697 8 H 0.000036 -0.004163 9 H 0.000007 -0.000148 10 H -0.000178 0.000009 11 H 0.002543 -0.000140 12 H -0.037698 -0.000088 13 H 0.606335 -0.006958 14 H -0.006958 0.599579 Mulliken charges: 1 1 C -0.298735 2 C -0.123168 3 C -0.115927 4 C -0.115876 5 C -0.123161 6 C -0.298733 7 H 0.149557 8 H 0.126020 9 H 0.122730 10 H 0.122726 11 H 0.126011 12 H 0.139495 13 H 0.149557 14 H 0.139503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009675 2 C 0.002852 3 C 0.006804 4 C 0.006850 5 C 0.002850 6 C -0.009681 APT charges: 1 1 C 0.103872 2 C -0.029459 3 C 0.000915 4 C 0.000937 5 C -0.029453 6 C 0.103873 7 H -0.043234 8 H -0.002451 9 H 0.001351 10 H 0.001344 11 H -0.002465 12 H -0.031007 13 H -0.043229 14 H -0.030995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029642 2 C -0.031910 3 C 0.002266 4 C 0.002281 5 C -0.031918 6 C 0.029638 Electronic spatial extent (au): = 508.2317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3771 Y= -0.0008 Z= 0.0003 Tot= 0.3771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2413 YY= -34.5689 ZZ= -38.5559 XY= -0.0001 XZ= 0.0002 YZ= 0.4020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5474 YY= 1.2198 ZZ= -2.7672 XY= -0.0001 XZ= 0.0002 YZ= 0.4020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8054 YYY= -0.0012 ZZZ= 0.0006 XYY= 0.2159 XXY= 0.0075 XXZ= -0.0007 XZZ= 2.6590 YZZ= -0.0054 YYZ= 0.0028 XYZ= -0.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8671 YYYY= -295.4499 ZZZZ= -60.8437 XXXY= -0.0034 XXXZ= 0.0133 YYYX= 0.0181 YYYZ= 4.1431 ZZZX= -0.0040 ZZZY= -1.8256 XXYY= -102.0933 XXZZ= -65.2217 YYZZ= -67.0464 XXYZ= 3.0033 YYXZ= -0.0044 ZZXY= -0.0052 N-N= 2.185600191574D+02 E-N=-9.769096274262D+02 KE= 2.310702850959D+02 Exact polarizability: 69.192 0.002 69.208 0.002 1.593 34.740 Approx polarizability: 104.978 0.007 105.321 0.003 2.464 51.099 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.1241 -7.1228 -5.0421 0.0007 0.0008 0.0011 Low frequencies --- 189.1960 300.8734 480.8183 Diagonal vibrational polarizability: 0.9952402 1.1418063 3.9875621 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1959 300.8728 480.8183 Red. masses -- 1.7768 2.2127 2.7278 Frc consts -- 0.0375 0.1180 0.3716 IR Inten -- 0.5317 0.7630 5.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 2 6 0.02 -0.01 0.05 0.00 0.00 0.18 0.09 -0.05 0.05 3 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 4 6 0.02 0.01 -0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 5 6 0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 6 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 7 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 8 1 0.06 -0.03 0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 9 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 10 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 11 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 12 1 0.07 0.00 0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 13 1 -0.29 0.29 0.18 0.34 -0.08 -0.09 -0.30 0.33 -0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3114 572.5109 674.7109 Red. masses -- 2.1597 5.4043 1.2806 Frc consts -- 0.3432 1.0436 0.3435 IR Inten -- 0.2290 0.1707 51.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 2 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 3 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 4 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 5 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 6 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 7 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 8 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 9 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 10 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 11 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 12 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 13 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 14 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 764.9527 781.6525 858.4791 Red. masses -- 1.6610 1.4980 3.3388 Frc consts -- 0.5726 0.5392 1.4498 IR Inten -- 8.0630 0.8012 0.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 2 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 3 6 -0.09 0.06 0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 4 6 0.09 0.06 0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 5 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 6 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 7 1 0.22 0.42 -0.04 -0.10 0.00 0.01 -0.05 0.04 -0.10 8 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 9 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 10 1 0.13 0.05 -0.23 -0.02 -0.03 0.26 -0.14 0.05 0.05 11 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 12 1 0.13 -0.16 0.31 0.03 0.01 0.04 0.25 -0.29 0.30 13 1 -0.22 0.42 -0.04 -0.10 0.00 -0.01 -0.05 -0.04 0.10 14 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.3192 971.2427 972.5380 Red. masses -- 2.2687 2.7620 1.3140 Frc consts -- 1.1769 1.5351 0.7322 IR Inten -- 5.3728 0.6479 2.1829 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 2 6 -0.08 0.14 0.03 0.05 0.09 0.01 -0.01 -0.03 -0.07 3 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 4 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 5 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 6 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 -0.03 0.02 0.00 7 1 0.13 -0.16 -0.03 0.05 -0.11 0.04 0.02 -0.08 0.00 8 1 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 9 1 -0.18 -0.24 -0.08 -0.04 0.38 0.06 -0.07 0.12 -0.51 10 1 0.18 -0.24 -0.08 -0.04 -0.39 -0.04 0.07 0.11 -0.51 11 1 0.24 0.14 0.05 0.42 -0.11 0.10 -0.06 -0.09 0.43 12 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 13 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 14 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.02 0.07 -0.05 13 14 15 A A A Frequencies -- 989.2583 1012.5684 1053.3682 Red. masses -- 1.2515 3.2636 2.0015 Frc consts -- 0.7216 1.9715 1.3085 IR Inten -- 0.0415 2.6421 1.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.17 0.09 0.03 0.02 -0.01 0.18 2 6 0.01 -0.01 0.05 0.01 -0.17 0.01 -0.01 -0.01 -0.10 3 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 0.01 -0.02 0.00 4 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 0.01 0.02 0.00 5 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 -0.01 0.01 0.10 6 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.02 0.01 -0.18 7 1 -0.06 0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 8 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 9 1 0.07 -0.05 0.56 -0.14 0.04 0.30 0.04 -0.01 0.14 10 1 0.07 0.05 -0.56 0.14 0.04 0.30 0.04 0.01 -0.14 11 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 12 1 0.01 -0.03 0.02 -0.26 0.19 -0.26 0.28 0.02 0.29 13 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 -0.47 0.12 -0.09 14 1 0.01 0.03 -0.02 0.26 0.18 -0.26 0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1077.6541 1182.5296 1200.8659 Red. masses -- 1.7043 1.0322 1.1384 Frc consts -- 1.1662 0.8504 0.9672 IR Inten -- 2.0530 0.0091 4.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 2 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 3 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 6 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 7 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 8 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 9 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.03 -0.07 0.05 10 1 0.15 -0.34 0.04 -0.22 0.39 0.03 0.03 -0.07 0.05 11 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 12 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.21 -0.23 -0.05 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.38 0.47 0.00 14 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4601 1280.6770 1369.6852 Red. masses -- 1.1002 1.2129 1.2875 Frc consts -- 0.9545 1.1721 1.4232 IR Inten -- 0.9104 5.0348 0.5182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 2 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 3 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 4 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 5 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 6 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 7 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 8 1 0.53 0.04 -0.07 0.20 -0.03 0.00 0.33 0.00 -0.04 9 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 10 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 11 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 12 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 13 1 -0.05 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1378.7429 1418.4327 1456.1358 Red. masses -- 1.5645 1.5845 1.6797 Frc consts -- 1.7523 1.8783 2.0984 IR Inten -- 2.7507 1.4548 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 3 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 4 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 5 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 6 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 7 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 8 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 9 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 10 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 11 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 12 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 13 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 14 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1498.8257 1510.3395 1659.4536 Red. masses -- 1.0806 1.1068 7.0683 Frc consts -- 1.4302 1.4875 11.4682 IR Inten -- 1.7476 2.1485 1.6097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 4 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 6 6 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 7 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 -0.10 0.02 -0.01 8 1 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 9 1 0.01 0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 10 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 11 1 0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.18 -0.07 12 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 -0.20 -0.19 -0.08 13 1 -0.42 0.24 0.09 -0.43 0.21 0.09 -0.10 -0.02 0.01 14 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2351 2981.5734 2992.5898 Red. masses -- 5.3618 1.0748 1.0697 Frc consts -- 9.3920 5.6294 5.6443 IR Inten -- 0.5232 14.9648 62.6945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 2 6 0.28 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 7 1 -0.07 -0.01 -0.01 -0.10 -0.01 0.69 -0.09 -0.01 0.68 8 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.13 0.03 0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 13 1 0.07 -0.01 -0.01 -0.10 0.01 -0.69 0.09 -0.01 0.68 14 1 -0.12 0.03 0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.8863 3076.0941 3166.1131 Red. masses -- 1.0925 1.0861 1.0837 Frc consts -- 6.0898 6.0552 6.4003 IR Inten -- 25.5119 41.8657 0.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 7 1 0.04 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 11 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 12 1 0.52 -0.33 -0.28 -0.54 0.35 0.29 -0.02 0.01 0.01 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.53 -0.34 -0.29 -0.53 -0.34 -0.29 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2094 3187.6911 3197.0486 Red. masses -- 1.0859 1.0964 1.0986 Frc consts -- 6.4421 6.5643 6.6160 IR Inten -- 7.3518 58.2601 23.5265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 3 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 4 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 5 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 9 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 10 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 11 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 12 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.07053 357.98469 674.89024 X 0.99994 -0.01115 -0.00001 Y 0.01115 0.99994 0.00112 Z -0.00001 -0.00112 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24257 0.24195 0.12834 Rotational constants (GHZ): 5.05430 5.04139 2.67413 Zero-point vibrational energy 322399.8 (Joules/Mol) 77.05541 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.21 432.89 691.79 747.17 823.71 (Kelvin) 970.76 1100.59 1124.62 1235.16 1350.03 1397.40 1399.26 1423.32 1456.86 1515.56 1550.50 1701.39 1727.78 1745.90 1842.61 1970.67 1983.70 2040.81 2095.05 2156.47 2173.04 2387.58 2480.79 4289.81 4305.66 4425.51 4425.81 4555.32 4565.53 4586.37 4599.83 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127975 Thermal correction to Enthalpy= 0.128919 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290937 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.968 72.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.006 7.348 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.293 0.708 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328057D-43 -43.484051 -100.125727 Total V=0 0.995150D+13 12.997888 29.928744 Vib (Bot) 0.110810D-55 -55.955423 -128.842122 Vib (Bot) 1 0.105816D+01 0.024550 0.056528 Vib (Bot) 2 0.631773D+00 -0.199439 -0.459225 Vib (Bot) 3 0.347593D+00 -0.458929 -1.056722 Vib (Bot) 4 0.311019D+00 -0.507213 -1.167901 Vib (Bot) 5 0.268158D+00 -0.571609 -1.316178 Vib (V=0) 0.336137D+01 0.526516 1.212349 Vib (V=0) 1 0.167034D+01 0.222805 0.513027 Vib (V=0) 2 0.130569D+01 0.115840 0.266732 Vib (V=0) 3 0.110895D+01 0.044912 0.103414 Vib (V=0) 4 0.108884D+01 0.036964 0.085113 Vib (V=0) 5 0.106737D+01 0.028315 0.065198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112219 0.000240426 0.000180694 2 6 0.000049450 0.000080262 -0.000050846 3 6 -0.000000073 -0.000143853 0.000078106 4 6 0.000026414 0.000065392 -0.000042760 5 6 -0.000064349 0.000008332 0.000048768 6 6 0.000141017 -0.000221063 -0.000197578 7 1 -0.000019713 -0.000051630 -0.000078273 8 1 0.000013003 0.000009356 -0.000000454 9 1 0.000002065 0.000018613 -0.000014072 10 1 0.000025463 -0.000015014 -0.000006059 11 1 0.000006396 0.000008277 0.000004820 12 1 -0.000011950 -0.000003025 0.000038254 13 1 -0.000048968 0.000010951 0.000075903 14 1 -0.000006536 -0.000007023 -0.000036503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240426 RMS 0.000082353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201657 RMS 0.000034729 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00258 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03805 0.04126 0.04525 Eigenvalues --- 0.05236 0.07525 0.08048 0.09371 0.10153 Eigenvalues --- 0.11041 0.11482 0.12465 0.12502 0.18102 Eigenvalues --- 0.18335 0.20182 0.25924 0.27284 0.28430 Eigenvalues --- 0.31798 0.31943 0.32930 0.33644 0.33926 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56507 Eigenvalues --- 0.57601 Angle between quadratic step and forces= 70.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057604 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00004 0.00000 0.00007 0.00007 2.85779 R2 2.91040 -0.00020 0.00000 -0.00084 -0.00084 2.90955 R3 2.08525 0.00009 0.00000 0.00032 0.00032 2.08557 R4 2.07183 -0.00001 0.00000 0.00000 0.00000 2.07183 R5 2.53871 -0.00009 0.00000 -0.00019 -0.00019 2.53851 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.77242 0.00004 0.00000 0.00021 0.00021 2.77264 R8 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R9 2.53843 0.00006 0.00000 0.00008 0.00008 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.85774 0.00002 0.00000 0.00005 0.00005 2.85779 R12 2.05580 0.00000 0.00000 0.00001 0.00001 2.05581 R13 2.07183 -0.00001 0.00000 0.00000 0.00000 2.07183 R14 2.08526 0.00008 0.00000 0.00032 0.00032 2.08557 A1 1.95276 0.00003 0.00000 0.00041 0.00041 1.95316 A2 1.89262 -0.00001 0.00000 -0.00015 -0.00015 1.89247 A3 1.93487 0.00000 0.00000 0.00002 0.00002 1.93489 A4 1.91157 0.00000 0.00000 0.00017 0.00017 1.91174 A5 1.91878 -0.00001 0.00000 0.00012 0.00012 1.91890 A6 1.85013 -0.00002 0.00000 -0.00062 -0.00062 1.84951 A7 2.10137 0.00003 0.00000 0.00014 0.00014 2.10151 A8 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 A9 2.10859 -0.00003 0.00000 -0.00011 -0.00011 2.10848 A10 2.10693 -0.00002 0.00000 -0.00004 -0.00004 2.10689 A11 2.10686 0.00003 0.00000 0.00023 0.00023 2.10709 A12 2.06923 -0.00001 0.00000 -0.00020 -0.00020 2.06903 A13 2.10694 -0.00003 0.00000 -0.00005 -0.00005 2.10689 A14 2.06924 -0.00001 0.00000 -0.00020 -0.00020 2.06903 A15 2.10683 0.00004 0.00000 0.00026 0.00026 2.10709 A16 2.10141 0.00000 0.00000 0.00009 0.00009 2.10151 A17 2.10855 -0.00001 0.00000 -0.00007 -0.00007 2.10848 A18 2.07111 0.00001 0.00000 0.00000 0.00000 2.07111 A19 1.95278 0.00001 0.00000 0.00039 0.00039 1.95317 A20 1.91874 0.00000 0.00000 0.00016 0.00016 1.91889 A21 1.91160 0.00000 0.00000 0.00014 0.00014 1.91173 A22 1.93484 0.00001 0.00000 0.00005 0.00005 1.93489 A23 1.89264 -0.00001 0.00000 -0.00017 -0.00017 1.89247 A24 1.85013 -0.00002 0.00000 -0.00061 -0.00061 1.84951 D1 -0.52587 0.00000 0.00000 0.00101 0.00101 -0.52486 D2 2.68482 0.00000 0.00000 0.00073 0.00073 2.68555 D3 1.58429 0.00002 0.00000 0.00138 0.00138 1.58567 D4 -1.48820 0.00001 0.00000 0.00109 0.00109 -1.48710 D5 -2.67464 -0.00001 0.00000 0.00055 0.00055 -2.67409 D6 0.53606 -0.00002 0.00000 0.00027 0.00027 0.53632 D7 0.73783 -0.00001 0.00000 -0.00135 -0.00135 0.73649 D8 2.89564 0.00001 0.00000 -0.00090 -0.00090 2.89474 D9 -1.36136 -0.00001 0.00000 -0.00147 -0.00147 -1.36283 D10 -1.36130 -0.00002 0.00000 -0.00153 -0.00153 -1.36283 D11 0.79651 0.00000 0.00000 -0.00108 -0.00108 0.79542 D12 2.82269 -0.00002 0.00000 -0.00166 -0.00166 2.82103 D13 2.89569 0.00000 0.00000 -0.00095 -0.00095 2.89474 D14 -1.22969 0.00003 0.00000 -0.00050 -0.00050 -1.23019 D15 0.79650 0.00000 0.00000 -0.00107 -0.00107 0.79542 D16 0.03414 -0.00002 0.00000 -0.00038 -0.00038 0.03375 D17 -3.08735 -0.00001 0.00000 0.00006 0.00006 -3.08729 D18 3.10513 -0.00001 0.00000 -0.00008 -0.00008 3.10504 D19 -0.01636 0.00000 0.00000 0.00036 0.00036 -0.01601 D20 0.24066 0.00000 0.00000 -0.00001 -0.00001 0.24065 D21 -2.92101 0.00000 0.00000 -0.00003 -0.00003 -2.92104 D22 -2.92060 -0.00001 0.00000 -0.00044 -0.00044 -2.92105 D23 0.20091 -0.00001 0.00000 -0.00046 -0.00046 0.20045 D24 0.03429 -0.00002 0.00000 -0.00052 -0.00052 0.03377 D25 3.10517 0.00000 0.00000 -0.00012 -0.00012 3.10505 D26 -3.08679 -0.00002 0.00000 -0.00050 -0.00050 -3.08728 D27 -0.01591 -0.00001 0.00000 -0.00009 -0.00009 -0.01601 D28 -0.52605 0.00002 0.00000 0.00117 0.00117 -0.52488 D29 -2.67477 0.00000 0.00000 0.00066 0.00066 -2.67411 D30 1.58418 0.00002 0.00000 0.00147 0.00147 1.58565 D31 2.68477 0.00000 0.00000 0.00078 0.00078 2.68554 D32 0.53605 -0.00002 0.00000 0.00026 0.00026 0.53631 D33 -1.48819 0.00001 0.00000 0.00108 0.00108 -1.48712 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:13:38 2017.