Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14648. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\cyclohexadiene_min_631_cyy113.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 -0.67093 0.87859 0. C -1.99347 0.20655 0.23384 C -1.99233 -1.28905 -0.1357 C -0.66892 -1.95923 0.0981 C 0.48099 -1.26749 0.12938 C 0.47995 0.18839 -0.03121 H -2.79154 -1.80798 0.42821 H -2.25309 0.32422 1.30871 H -2.79343 0.72444 -0.33001 H -0.7049 1.95935 -0.11042 H -0.70144 -3.03998 0.20892 H 1.44567 -1.74741 0.27432 H 1.44403 0.66961 -0.17615 H -2.25172 -1.40735 -1.21063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,10) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.112 estimate D2E/DX2 ! ! R6 R(2,9) 1.1073 estimate D2E/DX2 ! ! R7 R(3,4) 1.5017 estimate D2E/DX2 ! ! R8 R(3,7) 1.1073 estimate D2E/DX2 ! ! R9 R(3,14) 1.1121 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,11) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,12) 1.0872 estimate D2E/DX2 ! ! R14 R(6,13) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9076 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.6739 estimate D2E/DX2 ! ! A3 A(6,1,10) 122.3917 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3548 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.9846 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.3427 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.5573 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4168 estimate D2E/DX2 ! ! A9 A(8,2,9) 105.9051 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3624 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4077 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.5697 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.3429 estimate D2E/DX2 ! ! A14 A(4,3,14) 107.9725 estimate D2E/DX2 ! ! A15 A(7,3,14) 105.9059 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9102 estimate D2E/DX2 ! ! A17 A(3,4,11) 115.6741 estimate D2E/DX2 ! ! A18 A(5,4,11) 122.3898 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6018 estimate D2E/DX2 ! ! A20 A(4,5,12) 122.3961 estimate D2E/DX2 ! ! A21 A(6,5,12) 117.002 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6069 estimate D2E/DX2 ! ! A23 A(1,6,13) 122.3967 estimate D2E/DX2 ! ! A24 A(5,6,13) 116.9963 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -23.463 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 98.1062 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -146.5756 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 158.378 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -80.0528 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 35.2654 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.6134 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.5021 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 179.6484 estimate D2E/DX2 ! ! D10 D(10,1,6,13) -0.4672 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 32.6888 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 156.3086 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -87.9937 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -87.9952 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 35.6246 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 151.3223 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 156.3098 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -80.0704 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 35.6273 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -23.4613 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 158.3521 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -146.5676 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 35.2458 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 98.12 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -80.0666 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 1.6094 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -178.5038 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 179.6739 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -0.4394 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 10.6089 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -169.2817 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -169.2838 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 10.8257 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 -0.670927 0.878594 0.000000 2 6 0 -1.993468 0.206554 0.233843 3 6 0 -1.992333 -1.289051 -0.135701 4 6 0 -0.668925 -1.959232 0.098103 5 6 0 0.480985 -1.267493 0.129377 6 6 0 0.479945 0.188385 -0.031208 7 1 0 -2.791539 -1.807983 0.428206 8 1 0 -2.253095 0.324215 1.308709 9 1 0 -2.793430 0.724440 -0.330008 10 1 0 -0.704896 1.959351 -0.110420 11 1 0 -0.701444 -3.039978 0.208919 12 1 0 1.445674 -1.747412 0.274321 13 1 0 1.444034 0.669605 -0.176146 14 1 0 -2.251722 -1.407349 -1.210630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501811 0.000000 3 C 2.542285 1.540584 0.000000 4 C 2.839522 2.542335 1.501738 0.000000 5 C 2.439125 2.882125 2.487576 1.342302 0.000000 6 C 1.342337 2.487640 2.881995 2.439033 1.464708 7 H 3.449355 2.175558 1.107254 2.153447 3.330292 8 H 2.126808 1.112019 2.181042 3.031384 3.376322 9 H 2.153529 1.107282 2.175697 3.449478 3.860133 10 H 1.086914 2.202551 3.494317 3.924292 3.446206 11 H 3.924256 3.494269 2.202476 1.086899 2.132175 12 H 3.383956 3.955669 3.492579 2.132475 1.087178 13 H 2.132549 3.492696 3.955577 3.383872 2.184755 14 H 3.031513 2.181257 1.112092 2.126641 3.046780 6 7 8 9 10 6 C 0.000000 7 H 3.859942 0.000000 8 H 3.046857 2.368855 0.000000 9 H 3.330408 2.643494 1.771309 0.000000 10 H 2.132239 4.340162 2.661676 2.436226 0.000000 11 H 3.446109 2.436061 3.864577 4.340241 5.009519 12 H 2.184786 4.240439 4.363770 4.944216 4.302682 13 H 1.087220 4.944063 3.999106 4.240611 2.507123 14 H 3.376301 1.771354 3.057022 2.369276 3.864945 11 12 13 14 11 H 0.000000 12 H 2.507014 0.000000 13 H 4.302599 2.458637 0.000000 14 H 2.661571 3.998932 4.363772 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 -0.119862 1.419016 0.049078 2 6 0 1.202679 0.746975 -0.184765 3 6 0 1.201543 -0.748630 0.184779 4 6 0 -0.121866 -1.418810 -0.049025 5 6 0 -1.271775 -0.727070 -0.080299 6 6 0 -1.270734 0.728808 0.080286 7 1 0 2.000748 -1.267562 -0.379128 8 1 0 1.462306 0.864636 -1.259631 9 1 0 2.002641 1.264861 0.379086 10 1 0 -0.085892 2.499773 0.159498 11 1 0 -0.089347 -2.499556 -0.159841 12 1 0 -2.236465 -1.206989 -0.225243 13 1 0 -2.234823 1.210028 0.225224 14 1 0 1.460932 -0.866928 1.259708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836586 5.0087024 2.6464363 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 218.3761218606 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417429268 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18631 -10.18611 -10.18067 -10.18066 -10.17820 Alpha occ. eigenvalues -- -10.17788 -0.83034 -0.73573 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58445 -0.50004 -0.47834 -0.44083 -0.41872 Alpha occ. eigenvalues -- -0.40868 -0.38389 -0.36359 -0.32909 -0.31183 Alpha occ. eigenvalues -- -0.30072 -0.20324 Alpha virt. eigenvalues -- -0.01724 0.08833 0.09761 0.13414 0.13699 Alpha virt. eigenvalues -- 0.14996 0.16858 0.17485 0.19443 0.21600 Alpha virt. eigenvalues -- 0.23695 0.26270 0.26646 0.34697 0.42514 Alpha virt. eigenvalues -- 0.48709 0.50153 0.52892 0.54721 0.58425 Alpha virt. eigenvalues -- 0.58820 0.60853 0.61079 0.63698 0.64826 Alpha virt. eigenvalues -- 0.65608 0.66084 0.71688 0.73291 0.76723 Alpha virt. eigenvalues -- 0.83291 0.85243 0.85691 0.86744 0.87674 Alpha virt. eigenvalues -- 0.90705 0.91013 0.93844 0.94479 0.96796 Alpha virt. eigenvalues -- 1.04716 1.06098 1.07655 1.16846 1.23550 Alpha virt. eigenvalues -- 1.34792 1.36545 1.41143 1.49521 1.51539 Alpha virt. eigenvalues -- 1.58314 1.62071 1.72420 1.75227 1.85137 Alpha virt. eigenvalues -- 1.87239 1.87533 1.93279 1.96218 2.00909 Alpha virt. eigenvalues -- 2.04289 2.06402 2.16617 2.19652 2.21806 Alpha virt. eigenvalues -- 2.23966 2.33834 2.36170 2.39485 2.51278 Alpha virt. eigenvalues -- 2.54013 2.56765 2.61863 2.67865 2.69146 Alpha virt. eigenvalues -- 2.74922 2.96025 3.20040 4.09493 4.16567 Alpha virt. eigenvalues -- 4.17131 4.36373 4.39085 4.62020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922967 0.372524 -0.028681 -0.037702 -0.031651 0.670166 2 C 0.372524 5.040110 0.362541 -0.028679 -0.028917 -0.030640 3 C -0.028681 0.362541 5.040140 0.372533 -0.030646 -0.028926 4 C -0.037702 -0.028679 0.372533 4.922933 0.670189 -0.031651 5 C -0.031651 -0.028917 -0.030646 0.670189 4.825942 0.429209 6 C 0.670166 -0.030640 -0.028926 -0.031651 0.429209 4.825975 7 H 0.003505 -0.032548 0.365522 -0.030332 0.002307 0.000787 8 H -0.041573 0.360172 -0.035416 0.001172 0.003189 -0.006264 9 H -0.030328 0.365518 -0.032532 0.003504 0.000786 0.002306 10 H 0.361647 -0.055429 0.004289 0.000227 0.005225 -0.035661 11 H 0.000228 0.004289 -0.055433 0.361647 -0.035664 0.005227 12 H 0.006188 -0.000089 0.006348 -0.049847 0.361989 -0.049148 13 H -0.049845 0.006347 -0.000089 0.006189 -0.049152 0.361982 14 H 0.001171 -0.035397 0.360156 -0.041587 -0.006268 0.003190 7 8 9 10 11 12 1 C 0.003505 -0.041573 -0.030328 0.361647 0.000228 0.006188 2 C -0.032548 0.360172 0.365518 -0.055429 0.004289 -0.000089 3 C 0.365522 -0.035416 -0.032532 0.004289 -0.055433 0.006348 4 C -0.030332 0.001172 0.003504 0.000227 0.361647 -0.049847 5 C 0.002307 0.003189 0.000786 0.005225 -0.035664 0.361989 6 C 0.000787 -0.006264 0.002306 -0.035661 0.005227 -0.049148 7 H 0.601012 -0.009101 0.001292 -0.000150 -0.004143 -0.000145 8 H -0.009101 0.609663 -0.037872 0.002227 -0.000053 0.000013 9 H 0.001292 -0.037872 0.600997 -0.004139 -0.000150 0.000009 10 H -0.000150 0.002227 -0.004139 0.604649 0.000012 -0.000167 11 H -0.004143 -0.000053 -0.000150 0.000012 0.604658 -0.007568 12 H -0.000145 0.000013 0.000009 -0.000167 -0.007568 0.615748 13 H 0.000009 -0.000180 -0.000145 -0.007567 -0.000167 -0.005758 14 H -0.037864 0.006399 -0.009097 -0.000053 0.002229 -0.000180 13 14 1 C -0.049845 0.001171 2 C 0.006347 -0.035397 3 C -0.000089 0.360156 4 C 0.006189 -0.041587 5 C -0.049152 -0.006268 6 C 0.361982 0.003190 7 H 0.000009 -0.037864 8 H -0.000180 0.006399 9 H -0.000145 -0.009097 10 H -0.007567 -0.000053 11 H -0.000167 0.002229 12 H -0.005758 -0.000180 13 H 0.615762 0.000013 14 H 0.000013 0.609676 Mulliken charges: 1 1 C -0.118616 2 C -0.299802 3 C -0.299809 4 C -0.118597 5 C -0.116539 6 C -0.116554 7 H 0.139849 8 H 0.147625 9 H 0.139850 10 H 0.124888 11 H 0.124888 12 H 0.122606 13 H 0.122600 14 H 0.147611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006272 2 C -0.012328 3 C -0.012348 4 C 0.006291 5 C 0.006067 6 C 0.006046 Electronic spatial extent (au): = 510.8858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4272 Y= -0.0005 Z= -0.0003 Tot= 0.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1724 YY= -34.7569 ZZ= -38.5366 XY= -0.0001 XZ= 0.0000 YZ= 0.3989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6496 YY= 1.0651 ZZ= -2.7146 XY= -0.0001 XZ= 0.0000 YZ= 0.3989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6535 YYY= -0.0012 ZZZ= -0.0006 XYY= 0.6927 XXY= 0.0042 XXZ= -0.0015 XZZ= 2.9741 YZZ= -0.0030 YYZ= -0.0009 XYZ= -0.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9550 YYYY= -298.6208 ZZZZ= -58.1543 XXXY= -0.0010 XXXZ= 0.0046 YYYX= 0.0077 YYYZ= 3.7663 ZZZX= -0.0016 ZZZY= -1.5773 XXYY= -104.0261 XXZZ= -65.0955 YYZZ= -66.6045 XXYZ= 2.9467 YYXZ= -0.0008 ZZXY= -0.0023 N-N= 2.183761218606D+02 E-N=-9.765367736919D+02 KE= 2.310711171805D+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 0.001529751 0.004633197 -0.003812549 2 6 -0.008379473 0.000046657 0.004554880 3 6 -0.008427368 -0.000061593 -0.004618924 4 6 0.001540277 -0.004652577 0.003865554 5 6 -0.001118878 0.000079086 0.001515049 6 6 -0.001103327 -0.000046300 -0.001531451 7 1 0.004428426 0.002284052 -0.004571665 8 1 0.000454179 -0.000059075 -0.005032271 9 1 0.004443572 -0.002297883 0.004570967 10 1 0.004397452 0.001322579 0.000331586 11 1 0.004396973 -0.001330573 -0.000349209 12 1 -0.001288113 -0.003283983 -0.000388956 13 1 -0.001319721 0.003279533 0.000395815 14 1 0.000446249 0.000086881 0.005071174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427368 RMS 0.003375405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006612643 RMS 0.002401198 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03852 0.05425 Eigenvalues --- 0.05796 0.09483 0.09545 0.09664 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21051 Eigenvalues --- 0.21194 0.21999 0.27769 0.31026 0.31654 Eigenvalues --- 0.32379 0.32387 0.32890 0.32892 0.35136 Eigenvalues --- 0.35141 0.35172 0.35173 0.35487 0.53751 Eigenvalues --- 0.55617 RFO step: Lambda=-2.15934943D-03 EMin= 5.34025464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482984 RMS(Int)= 0.00052017 Iteration 2 RMS(Cart)= 0.00053974 RMS(Int)= 0.00025352 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00594 0.00000 0.01762 0.01762 2.85563 R2 2.53665 -0.00182 0.00000 -0.00282 -0.00275 2.53389 R3 2.05397 0.00114 0.00000 0.00323 0.00323 2.05720 R4 2.91128 0.00333 0.00000 0.01031 0.01012 2.92141 R5 2.10141 -0.00498 0.00000 -0.01526 -0.01526 2.08615 R6 2.09246 -0.00661 0.00000 -0.01997 -0.01997 2.07248 R7 2.83787 0.00597 0.00000 0.01773 0.01773 2.85560 R8 2.09241 -0.00660 0.00000 -0.01992 -0.01992 2.07249 R9 2.10155 -0.00502 0.00000 -0.01539 -0.01539 2.08616 R10 2.53658 -0.00178 0.00000 -0.00274 -0.00267 2.53391 R11 2.05394 0.00116 0.00000 0.00327 0.00327 2.05721 R12 2.76790 0.00395 0.00000 0.01204 0.01211 2.78001 R13 2.05447 0.00025 0.00000 0.00072 0.00072 2.05519 R14 2.05455 0.00023 0.00000 0.00065 0.00065 2.05519 A1 2.12769 -0.00198 0.00000 -0.01442 -0.01470 2.11299 A2 2.01889 0.00546 0.00000 0.03438 0.03415 2.05304 A3 2.13614 -0.00350 0.00000 -0.02106 -0.02121 2.11493 A4 1.97841 0.00003 0.00000 -0.00614 -0.00666 1.97175 A5 1.88469 0.00053 0.00000 0.00710 0.00745 1.89213 A6 1.92584 -0.00070 0.00000 -0.00302 -0.00301 1.92283 A7 1.91214 0.00015 0.00000 0.00597 0.00595 1.91809 A8 1.90968 0.00066 0.00000 0.00589 0.00619 1.91587 A9 1.84839 -0.00073 0.00000 -0.01003 -0.01010 1.83829 A10 1.97855 0.00000 0.00000 -0.00627 -0.00679 1.97176 A11 1.90952 0.00069 0.00000 0.00606 0.00636 1.91589 A12 1.91235 0.00013 0.00000 0.00576 0.00574 1.91810 A13 1.92585 -0.00070 0.00000 -0.00300 -0.00300 1.92285 A14 1.88448 0.00056 0.00000 0.00730 0.00764 1.89211 A15 1.84841 -0.00074 0.00000 -0.01007 -0.01014 1.83826 A16 2.12773 -0.00199 0.00000 -0.01445 -0.01473 2.11300 A17 2.01889 0.00546 0.00000 0.03437 0.03413 2.05303 A18 2.13610 -0.00349 0.00000 -0.02102 -0.02117 2.11494 A19 2.10490 0.00169 0.00000 0.00543 0.00531 2.11021 A20 2.13622 -0.00442 0.00000 -0.02476 -0.02489 2.11133 A21 2.04207 0.00274 0.00000 0.01938 0.01924 2.06131 A22 2.10499 0.00168 0.00000 0.00536 0.00524 2.11023 A23 2.13623 -0.00443 0.00000 -0.02479 -0.02491 2.11131 A24 2.04197 0.00275 0.00000 0.01948 0.01934 2.06131 D1 -0.40951 -0.00056 0.00000 -0.03920 -0.03914 -0.44865 D2 1.71228 0.00002 0.00000 -0.03059 -0.03067 1.68161 D3 -2.55823 -0.00092 0.00000 -0.04017 -0.04015 -2.59838 D4 2.76422 0.00019 0.00000 -0.00095 -0.00055 2.76367 D5 -1.39719 0.00078 0.00000 0.00766 0.00793 -1.38926 D6 0.61550 -0.00017 0.00000 -0.00192 -0.00156 0.61394 D7 0.02816 -0.00016 0.00000 -0.00167 -0.00179 0.02637 D8 -3.11545 0.00055 0.00000 0.02920 0.02861 -3.08684 D9 3.13546 -0.00080 0.00000 -0.04148 -0.04074 3.09472 D10 -0.00815 -0.00009 0.00000 -0.01060 -0.01034 -0.01849 D11 0.57053 0.00120 0.00000 0.05964 0.05991 0.63044 D12 2.72810 0.00080 0.00000 0.05584 0.05596 2.78406 D13 -1.53578 0.00038 0.00000 0.05040 0.05061 -1.48517 D14 -1.53581 0.00039 0.00000 0.05041 0.05062 -1.48518 D15 0.62177 -0.00001 0.00000 0.04661 0.04668 0.66844 D16 2.64107 -0.00043 0.00000 0.04117 0.04133 2.68240 D17 2.72812 0.00081 0.00000 0.05578 0.05590 2.78402 D18 -1.39749 0.00041 0.00000 0.05198 0.05195 -1.34554 D19 0.62181 -0.00001 0.00000 0.04654 0.04660 0.66842 D20 -0.40948 -0.00056 0.00000 -0.03925 -0.03919 -0.44867 D21 2.76377 0.00021 0.00000 -0.00053 -0.00012 2.76364 D22 -2.55809 -0.00092 0.00000 -0.04036 -0.04035 -2.59844 D23 0.61516 -0.00016 0.00000 -0.00164 -0.00128 0.61387 D24 1.71252 0.00001 0.00000 -0.03085 -0.03093 1.68159 D25 -1.39743 0.00077 0.00000 0.00786 0.00814 -1.38929 D26 0.02809 -0.00015 0.00000 -0.00159 -0.00170 0.02639 D27 -3.11548 0.00055 0.00000 0.02933 0.02874 -3.08674 D28 3.13590 -0.00080 0.00000 -0.04191 -0.04115 3.09475 D29 -0.00767 -0.00010 0.00000 -0.01099 -0.01071 -0.01838 D30 0.18516 0.00066 0.00000 0.02486 0.02513 0.21029 D31 -2.95452 0.00000 0.00000 -0.00435 -0.00437 -2.95890 D32 -2.95456 0.00000 0.00000 -0.00439 -0.00441 -2.95897 D33 0.18894 -0.00066 0.00000 -0.03360 -0.03391 0.15503 Item Value Threshold Converged? Maximum Force 0.006613 0.000450 NO RMS Force 0.002401 0.000300 NO Maximum Displacement 0.089602 0.001800 NO RMS Displacement 0.024961 0.001200 NO Predicted change in Energy=-1.129741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674946 0.887273 -0.022219 2 6 0 -1.997203 0.206385 0.245273 3 6 0 -1.996143 -1.288935 -0.147091 4 6 0 -0.672952 -1.967959 0.120443 5 6 0 0.470698 -1.268462 0.147755 6 6 0 0.469669 0.189371 -0.049509 7 1 0 -2.802968 -1.811578 0.380791 8 1 0 -2.233545 0.313104 1.318326 9 1 0 -2.804720 0.727887 -0.282675 10 1 0 -0.676747 1.971083 -0.124477 11 1 0 -0.673253 -3.051771 0.222725 12 1 0 1.427494 -1.765533 0.290041 13 1 0 1.425764 0.687780 -0.191854 14 1 0 -2.232282 -1.395994 -1.220163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511133 0.000000 3 C 2.548929 1.545941 0.000000 4 C 2.858795 2.548921 1.511120 0.000000 5 C 2.447158 2.876667 2.484484 1.340887 0.000000 6 C 1.340879 2.484481 2.876655 2.447149 1.471118 7 H 3.460446 2.177107 1.096713 2.151558 3.326585 8 H 2.134470 1.103942 2.184110 3.012245 3.344326 9 H 2.151552 1.096712 2.177097 3.460423 3.859927 10 H 1.088625 2.234832 3.516964 3.946651 3.447519 11 H 3.946653 3.516950 2.234814 1.088627 2.120008 12 H 3.399286 3.952090 3.484182 2.116982 1.087559 13 H 2.116969 3.484182 3.952070 3.399278 2.203263 14 H 3.012254 2.184122 1.103951 2.134451 3.032089 6 7 8 9 10 6 C 0.000000 7 H 3.859936 0.000000 8 H 3.032103 2.391126 0.000000 9 H 3.326558 2.624704 1.749711 0.000000 10 H 2.119997 4.368596 2.693361 2.469581 0.000000 11 H 3.447518 2.469565 3.867459 4.368569 5.034841 12 H 2.203264 4.231685 4.333741 4.945380 4.308359 13 H 1.087562 4.945390 3.976376 4.231648 2.464134 14 H 3.344302 1.749699 3.060220 2.391118 3.867484 11 12 13 14 11 H 0.000000 12 H 2.464158 0.000000 13 H 4.308363 2.500195 0.000000 14 H 2.693343 3.976335 4.333687 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 -0.121033 1.428174 0.059048 2 6 0 1.201736 0.746013 -0.202603 3 6 0 1.201814 -0.745879 0.202605 4 6 0 -0.120865 -1.428180 -0.059059 5 6 0 -1.265045 -0.729810 -0.092365 6 6 0 -1.265119 0.729665 0.092357 7 1 0 2.009029 -1.272429 -0.320777 8 1 0 1.437986 0.843680 -1.276537 9 1 0 2.008863 1.272647 0.320828 10 1 0 -0.120053 2.512824 0.151982 11 1 0 -0.119744 -2.512831 -0.152018 12 1 0 -2.221466 -1.228812 -0.230355 13 1 0 -2.221590 1.228555 0.230427 14 1 0 1.438045 -0.843528 1.276554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298719 5.0255205 2.6432012 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 218.1155112120 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= 1.32D-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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001394 -0.000004 -0.000379 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418610958 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.001755256 0.000967817 -0.000035866 2 6 -0.000707164 -0.000853809 0.000518105 3 6 -0.000713509 0.000854864 -0.000524895 4 6 -0.001742737 -0.000974644 0.000040607 5 6 0.001285305 0.002733087 -0.001204984 6 6 0.001301406 -0.002732716 0.001198750 7 1 -0.000358957 0.000382306 0.000027743 8 1 0.000776544 -0.000557170 -0.000210347 9 1 -0.000360345 -0.000381871 -0.000025402 10 1 0.000933777 -0.000383552 -0.000531178 11 1 0.000934926 0.000386105 0.000529237 12 1 -0.000185100 -0.000490344 0.000214324 13 1 -0.000186104 0.000489327 -0.000210156 14 1 0.000777215 0.000560601 0.000214062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733087 RMS 0.000950062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002051910 RMS 0.000494884 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D-01 6.5428D-01 Trust test= 1.05D+00 RLast= 2.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01480 0.01641 0.01993 Eigenvalues --- 0.02069 0.02348 0.03714 0.03917 0.05403 Eigenvalues --- 0.05904 0.09465 0.09518 0.09753 0.12182 Eigenvalues --- 0.13973 0.15957 0.15996 0.15998 0.20853 Eigenvalues --- 0.21215 0.21999 0.28139 0.30897 0.31016 Eigenvalues --- 0.32242 0.32383 0.32891 0.33075 0.35135 Eigenvalues --- 0.35140 0.35173 0.35189 0.37437 0.53749 Eigenvalues --- 0.56293 RFO step: Lambda=-2.35704463D-04 EMin= 5.05486077D-03 Quartic linear search produced a step of 0.10451. Iteration 1 RMS(Cart)= 0.02032932 RMS(Int)= 0.00023553 Iteration 2 RMS(Cart)= 0.00026338 RMS(Int)= 0.00007384 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00044 0.00184 0.00088 0.00270 2.85833 R2 2.53389 0.00108 -0.00029 0.00240 0.00215 2.53604 R3 2.05720 -0.00033 0.00034 -0.00108 -0.00075 2.05646 R4 2.92141 -0.00141 0.00106 -0.00656 -0.00558 2.91582 R5 2.08615 -0.00042 -0.00160 -0.00125 -0.00284 2.08331 R6 2.07248 0.00010 -0.00209 0.00058 -0.00151 2.07098 R7 2.85560 0.00045 0.00185 0.00090 0.00273 2.85833 R8 2.07249 0.00010 -0.00208 0.00058 -0.00151 2.07098 R9 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R10 2.53391 0.00107 -0.00028 0.00238 0.00214 2.53605 R11 2.05721 -0.00033 0.00034 -0.00109 -0.00075 2.05646 R12 2.78001 -0.00205 0.00127 -0.00558 -0.00424 2.77577 R13 2.05519 0.00009 0.00008 0.00027 0.00035 2.05554 R14 2.05519 0.00009 0.00007 0.00027 0.00034 2.05553 A1 2.11299 0.00009 -0.00154 -0.00220 -0.00389 2.10910 A2 2.05304 0.00099 0.00357 0.00777 0.01137 2.06441 A3 2.11493 -0.00107 -0.00222 -0.00559 -0.00776 2.10717 A4 1.97175 -0.00007 -0.00070 -0.00597 -0.00696 1.96479 A5 1.89213 0.00001 0.00078 -0.00146 -0.00060 1.89153 A6 1.92283 0.00034 -0.00032 0.00647 0.00622 1.92905 A7 1.91809 -0.00011 0.00062 -0.00205 -0.00140 1.91669 A8 1.91587 -0.00041 0.00065 -0.00200 -0.00122 1.91465 A9 1.83829 0.00028 -0.00106 0.00584 0.00474 1.84303 A10 1.97176 -0.00007 -0.00071 -0.00596 -0.00697 1.96479 A11 1.91589 -0.00042 0.00066 -0.00202 -0.00122 1.91466 A12 1.91810 -0.00011 0.00060 -0.00206 -0.00143 1.91667 A13 1.92285 0.00033 -0.00031 0.00645 0.00621 1.92906 A14 1.89211 0.00001 0.00080 -0.00145 -0.00057 1.89154 A15 1.83826 0.00028 -0.00106 0.00587 0.00476 1.84303 A16 2.11300 0.00009 -0.00154 -0.00221 -0.00390 2.10910 A17 2.05303 0.00099 0.00357 0.00778 0.01138 2.06441 A18 2.11494 -0.00108 -0.00221 -0.00560 -0.00777 2.10717 A19 2.11021 -0.00006 0.00055 -0.00128 -0.00079 2.10942 A20 2.11133 -0.00052 -0.00260 -0.00273 -0.00532 2.10600 A21 2.06131 0.00058 0.00201 0.00424 0.00625 2.06756 A22 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A23 2.11131 -0.00051 -0.00260 -0.00271 -0.00531 2.10600 A24 2.06131 0.00058 0.00202 0.00424 0.00626 2.06757 D1 -0.44865 -0.00024 -0.00409 -0.02738 -0.03145 -0.48010 D2 1.68161 -0.00042 -0.00321 -0.03495 -0.03819 1.64342 D3 -2.59838 0.00010 -0.00420 -0.02534 -0.02950 -2.62788 D4 2.76367 -0.00026 -0.00006 -0.02674 -0.02673 2.73694 D5 -1.38926 -0.00044 0.00083 -0.03431 -0.03347 -1.42272 D6 0.61394 0.00008 -0.00016 -0.02470 -0.02477 0.58917 D7 0.02637 0.00010 -0.00019 0.00964 0.00943 0.03580 D8 -3.08684 -0.00012 0.00299 -0.00003 0.00290 -3.08394 D9 3.09472 0.00021 -0.00426 0.00952 0.00537 3.10009 D10 -0.01849 -0.00001 -0.00108 -0.00015 -0.00116 -0.01965 D11 0.63044 0.00007 0.00626 0.03374 0.04000 0.67044 D12 2.78406 0.00015 0.00585 0.03637 0.04220 2.82627 D13 -1.48517 0.00019 0.00529 0.04112 0.04644 -1.43873 D14 -1.48518 0.00019 0.00529 0.04114 0.04645 -1.43873 D15 0.66844 0.00026 0.00488 0.04376 0.04865 0.71710 D16 2.68240 0.00030 0.00432 0.04852 0.05289 2.73529 D17 2.78402 0.00015 0.00584 0.03640 0.04223 2.82625 D18 -1.34554 0.00022 0.00543 0.03903 0.04443 -1.30111 D19 0.66842 0.00026 0.00487 0.04378 0.04866 0.71708 D20 -0.44867 -0.00024 -0.00410 -0.02735 -0.03142 -0.48009 D21 2.76364 -0.00026 -0.00001 -0.02673 -0.02667 2.73697 D22 -2.59844 0.00010 -0.00422 -0.02527 -0.02945 -2.62789 D23 0.61387 0.00008 -0.00013 -0.02465 -0.02470 0.58918 D24 1.68159 -0.00042 -0.00323 -0.03491 -0.03818 1.64341 D25 -1.38929 -0.00044 0.00085 -0.03429 -0.03342 -1.42271 D26 0.02639 0.00010 -0.00018 0.00960 0.00940 0.03579 D27 -3.08674 -0.00012 0.00300 -0.00016 0.00279 -3.08396 D28 3.09475 0.00021 -0.00430 0.00951 0.00531 3.10006 D29 -0.01838 -0.00001 -0.00112 -0.00025 -0.00130 -0.01969 D30 0.21029 -0.00020 0.00263 -0.00017 0.00246 0.21274 D31 -2.95890 -0.00001 -0.00046 0.00912 0.00866 -2.95023 D32 -2.95897 -0.00001 -0.00046 0.00920 0.00875 -2.95023 D33 0.15503 0.00018 -0.00354 0.01850 0.01495 0.16998 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.066775 0.001800 NO RMS Displacement 0.020373 0.001200 NO Predicted change in Energy=-1.307481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679348 0.885448 -0.031398 2 6 0 -1.997803 0.202024 0.255741 3 6 0 -1.996759 -1.284578 -0.157566 4 6 0 -0.677351 -1.966156 0.129599 5 6 0 0.467658 -1.266576 0.153165 6 6 0 0.466641 0.187480 -0.054934 7 1 0 -2.817423 -1.808490 0.345484 8 1 0 -2.207126 0.289887 1.334553 9 1 0 -2.819183 0.724779 -0.247339 10 1 0 -0.673966 1.967456 -0.147478 11 1 0 -0.670450 -3.048159 0.245653 12 1 0 1.420820 -1.767582 0.306981 13 1 0 1.419098 0.689828 -0.208719 14 1 0 -2.205942 -1.372711 -1.236377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512561 0.000000 3 C 2.541752 1.542987 0.000000 4 C 2.856146 2.541753 1.512564 0.000000 5 C 2.445587 2.871552 2.483995 1.342018 0.000000 6 C 1.342016 2.483992 2.871555 2.445591 1.468872 7 H 3.459871 2.173016 1.095916 2.156704 3.335029 8 H 2.134156 1.102438 2.179360 2.980244 3.312511 9 H 2.156696 1.095913 2.173005 3.459863 3.863835 10 H 1.088229 2.243185 3.510784 3.943359 3.442768 11 H 3.943362 3.510792 2.243190 1.088232 2.116101 12 H 3.400555 3.945752 3.482664 2.114998 1.087742 13 H 2.114991 3.482655 3.945754 3.400559 2.205383 14 H 2.980226 2.179342 1.102433 2.134164 3.015001 6 7 8 9 10 6 C 0.000000 7 H 3.863846 0.000000 8 H 3.014994 2.398730 0.000000 9 H 3.335018 2.601710 1.751036 0.000000 10 H 2.116096 4.369804 2.713159 2.481163 0.000000 11 H 3.442773 2.481176 3.832704 4.369800 5.031000 12 H 2.205381 4.238615 4.295471 4.949420 4.306410 13 H 1.087740 4.949428 3.961205 4.238600 2.452957 14 H 3.312507 1.751028 3.061685 2.398693 3.832671 11 12 13 14 11 H 0.000000 12 H 2.452967 0.000000 13 H 4.306415 2.510939 0.000000 14 H 2.713167 3.961222 4.295470 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 -0.118407 1.426705 0.062388 2 6 0 1.200538 0.740643 -0.216077 3 6 0 1.200573 -0.740591 0.216073 4 6 0 -0.118346 -1.426714 -0.062386 5 6 0 -1.263861 -0.728317 -0.094809 6 6 0 -1.263891 0.728264 0.094809 7 1 0 2.021609 -1.270257 -0.280301 8 1 0 1.409785 0.814950 -1.295922 9 1 0 2.021545 1.270337 0.280307 10 1 0 -0.124570 2.510095 0.164719 11 1 0 -0.124466 -2.510108 -0.164691 12 1 0 -2.216662 -1.231924 -0.242231 13 1 0 -2.216709 1.231836 0.242223 14 1 0 1.409832 -0.814868 1.295912 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415937 5.0270270 2.6531563 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 218.2668224230 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= 1.36D-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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001351 -0.000001 0.000018 Ang= 0.15 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418799658 A.U. after 10 cycles NFock= 10 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 -0.000970730 0.000330458 0.000300657 2 6 0.000490009 -0.000200701 -0.000553627 3 6 0.000490724 0.000201196 0.000557089 4 6 -0.000969545 -0.000331245 -0.000302609 5 6 0.000599865 0.001275491 -0.000244167 6 6 0.000601542 -0.001276445 0.000245348 7 1 -0.000445695 -0.000179246 0.000159401 8 1 0.000335229 -0.000339419 0.000637678 9 1 -0.000447622 0.000179995 -0.000158889 10 1 -0.000000561 -0.000162317 -0.000298467 11 1 -0.000000829 0.000163902 0.000299434 12 1 -0.000009934 0.000047485 0.000117635 13 1 -0.000007964 -0.000047447 -0.000118507 14 1 0.000335510 0.000338295 -0.000640977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276445 RMS 0.000478346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028744 RMS 0.000246398 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3670D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01472 0.01634 0.01986 Eigenvalues --- 0.02115 0.02345 0.03754 0.03974 0.05427 Eigenvalues --- 0.05908 0.09304 0.09441 0.09778 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16179 0.20718 Eigenvalues --- 0.21132 0.21999 0.28058 0.31004 0.31668 Eigenvalues --- 0.32383 0.32865 0.32891 0.34541 0.35138 Eigenvalues --- 0.35145 0.35173 0.35210 0.37843 0.53713 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53527194D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85864 -0.85864 Iteration 1 RMS(Cart)= 0.03192776 RMS(Int)= 0.00055953 Iteration 2 RMS(Cart)= 0.00063256 RMS(Int)= 0.00017992 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00232 -0.00237 -0.00012 2.85821 R2 2.53604 0.00066 0.00184 0.00105 0.00298 2.53902 R3 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05586 R4 2.91582 -0.00049 -0.00479 -0.00039 -0.00536 2.91047 R5 2.08331 0.00053 -0.00244 0.00291 0.00047 2.08378 R6 2.07098 0.00049 -0.00130 0.00151 0.00022 2.07119 R7 2.85833 -0.00039 0.00234 -0.00238 -0.00011 2.85823 R8 2.07098 0.00049 -0.00129 0.00151 0.00021 2.07119 R9 2.08330 0.00054 -0.00246 0.00293 0.00047 2.08377 R10 2.53605 0.00066 0.00184 0.00105 0.00298 2.53902 R11 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05586 R12 2.77577 -0.00103 -0.00364 -0.00067 -0.00416 2.77161 R13 2.05554 -0.00001 0.00030 -0.00018 0.00012 2.05565 R14 2.05553 -0.00001 0.00029 -0.00017 0.00012 2.05565 A1 2.10910 -0.00003 -0.00334 -0.00350 -0.00724 2.10186 A2 2.06441 0.00007 0.00976 0.00013 0.01009 2.07450 A3 2.10717 -0.00003 -0.00667 0.00358 -0.00289 2.10428 A4 1.96479 0.00004 -0.00598 -0.00400 -0.01073 1.95406 A5 1.89153 0.00004 -0.00052 -0.00024 -0.00061 1.89092 A6 1.92905 0.00000 0.00534 0.00086 0.00644 1.93549 A7 1.91669 -0.00017 -0.00120 -0.00169 -0.00281 1.91388 A8 1.91465 -0.00007 -0.00105 0.00311 0.00236 1.91701 A9 1.84303 0.00017 0.00407 0.00229 0.00626 1.84929 A10 1.96479 0.00004 -0.00598 -0.00400 -0.01074 1.95406 A11 1.91466 -0.00007 -0.00105 0.00310 0.00235 1.91701 A12 1.91667 -0.00017 -0.00123 -0.00167 -0.00281 1.91386 A13 1.92906 0.00000 0.00533 0.00086 0.00642 1.93548 A14 1.89154 0.00004 -0.00049 -0.00025 -0.00060 1.89094 A15 1.84303 0.00017 0.00409 0.00229 0.00628 1.84930 A16 2.10910 -0.00003 -0.00335 -0.00349 -0.00724 2.10186 A17 2.06441 0.00007 0.00977 0.00012 0.01009 2.07450 A18 2.10717 -0.00003 -0.00667 0.00358 -0.00289 2.10428 A19 2.10942 -0.00005 -0.00068 -0.00102 -0.00189 2.10753 A20 2.10600 0.00005 -0.00457 0.00159 -0.00290 2.10311 A21 2.06756 0.00000 0.00537 -0.00070 0.00476 2.07232 A22 2.10942 -0.00005 -0.00070 -0.00101 -0.00190 2.10752 A23 2.10600 0.00005 -0.00456 0.00159 -0.00289 2.10311 A24 2.06757 -0.00001 0.00538 -0.00070 0.00476 2.07233 D1 -0.48010 -0.00007 -0.02701 -0.01541 -0.04232 -0.52242 D2 1.64342 -0.00023 -0.03279 -0.02030 -0.05311 1.59031 D3 -2.62788 0.00000 -0.02533 -0.01722 -0.04241 -2.67029 D4 2.73694 -0.00014 -0.02295 -0.01875 -0.04163 2.69532 D5 -1.42272 -0.00031 -0.02873 -0.02363 -0.05242 -1.47514 D6 0.58917 -0.00008 -0.02127 -0.02055 -0.04172 0.54745 D7 0.03580 -0.00006 0.00809 -0.00727 0.00081 0.03661 D8 -3.08394 -0.00007 0.00249 -0.00035 0.00210 -3.08184 D9 3.10009 0.00002 0.00461 -0.00402 0.00066 3.10075 D10 -0.01965 0.00002 -0.00100 0.00291 0.00195 -0.01770 D11 0.67044 0.00012 0.03435 0.02670 0.06100 0.73144 D12 2.82627 0.00010 0.03624 0.02727 0.06345 2.88971 D13 -1.43873 0.00017 0.03987 0.03086 0.07076 -1.36797 D14 -1.43873 0.00017 0.03989 0.03086 0.07078 -1.36795 D15 0.71710 0.00014 0.04178 0.03143 0.07322 0.79032 D16 2.73529 0.00021 0.04541 0.03501 0.08054 2.81582 D17 2.82625 0.00010 0.03626 0.02728 0.06348 2.88974 D18 -1.30111 0.00007 0.03815 0.02786 0.06593 -1.23518 D19 0.71708 0.00014 0.04179 0.03144 0.07324 0.79032 D20 -0.48009 -0.00007 -0.02698 -0.01544 -0.04232 -0.52241 D21 2.73697 -0.00014 -0.02290 -0.01877 -0.04160 2.69538 D22 -2.62789 0.00000 -0.02529 -0.01723 -0.04238 -2.67027 D23 0.58918 -0.00008 -0.02121 -0.02056 -0.04166 0.54752 D24 1.64341 -0.00023 -0.03278 -0.02030 -0.05310 1.59031 D25 -1.42271 -0.00031 -0.02870 -0.02363 -0.05238 -1.47509 D26 0.03579 -0.00006 0.00807 -0.00725 0.00081 0.03660 D27 -3.08396 -0.00007 0.00239 -0.00026 0.00209 -3.08186 D28 3.10006 0.00002 0.00456 -0.00399 0.00063 3.10069 D29 -0.01969 0.00002 -0.00112 0.00299 0.00192 -0.01777 D30 0.21274 0.00007 0.00211 0.02011 0.02213 0.23488 D31 -2.95023 0.00008 0.00744 0.01337 0.02077 -2.92946 D32 -2.95023 0.00008 0.00751 0.01330 0.02078 -2.92945 D33 0.16998 0.00009 0.01284 0.00656 0.01942 0.18941 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105481 0.001800 NO RMS Displacement 0.032051 0.001200 NO Predicted change in Energy=-9.197486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686312 0.883370 -0.044131 2 6 0 -1.995830 0.195782 0.272161 3 6 0 -1.994798 -1.278332 -0.173995 4 6 0 -0.684318 -1.964088 0.142331 5 6 0 0.461900 -1.263478 0.166208 6 6 0 0.460894 0.184377 -0.067973 7 1 0 -2.834973 -1.807848 0.289685 8 1 0 -2.164271 0.253859 1.360359 9 1 0 -2.836746 0.724117 -0.191521 10 1 0 -0.679483 1.962671 -0.180589 11 1 0 -0.675968 -3.043384 0.278740 12 1 0 1.411815 -1.764680 0.338773 13 1 0 1.410107 0.686913 -0.240495 14 1 0 -2.163152 -1.336629 -1.262189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512499 0.000000 3 C 2.530210 1.540152 0.000000 4 C 2.853558 2.530209 1.512509 0.000000 5 C 2.443684 2.860263 2.480187 1.343593 0.000000 6 C 1.343593 2.480184 2.860277 2.443694 1.466672 7 H 3.459889 2.172326 1.096029 2.161352 3.343794 8 H 2.133832 1.102688 2.174989 2.931406 3.259614 9 H 2.161354 1.096028 2.172322 3.459891 3.867760 10 H 1.087914 2.249366 3.497742 3.940017 3.439631 11 H 3.940019 3.497753 2.249376 1.087913 2.115531 12 H 3.400136 3.931907 3.479149 2.114740 1.087805 13 H 2.114741 3.479142 3.931920 3.400144 2.206474 14 H 2.931402 2.174973 1.102682 2.133854 2.989409 6 7 8 9 10 6 C 0.000000 7 H 3.867767 0.000000 8 H 2.989390 2.418020 0.000000 9 H 3.343802 2.577287 1.755476 0.000000 10 H 2.115531 4.368536 2.738458 2.487552 0.000000 11 H 3.439637 2.487564 3.775812 4.368543 5.027084 12 H 2.206471 4.247291 4.231611 4.952331 4.305393 13 H 1.087801 4.952336 3.940361 4.247298 2.448986 14 H 3.259636 1.755479 3.067151 2.418001 3.775779 11 12 13 14 11 H 0.000000 12 H 2.448984 0.000000 13 H 4.305395 2.519099 0.000000 14 H 2.738465 3.940392 4.231638 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 -0.113954 1.425263 0.065529 2 6 0 1.196089 0.732664 -0.237369 3 6 0 1.196201 -0.732497 0.237367 4 6 0 -0.113755 -1.425284 -0.065528 5 6 0 -1.260513 -0.726154 -0.102991 6 6 0 -1.260620 0.725981 0.102992 7 1 0 2.036777 -1.270281 -0.215952 8 1 0 1.364471 0.769699 -1.326496 9 1 0 2.036604 1.270563 0.215928 10 1 0 -0.121613 2.507007 0.180974 11 1 0 -0.121275 -2.507034 -0.180923 12 1 0 -2.210043 -1.231349 -0.265750 13 1 0 -2.210218 1.231045 0.265736 14 1 0 1.364613 -0.769492 1.326484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529783 5.0397573 2.6714637 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 218.5276475532 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002191 0.000000 -0.000024 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898583 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000401216 -0.000273816 0.000300321 2 6 0.000401279 0.000137142 -0.000854905 3 6 0.000405588 -0.000137597 0.000862126 4 6 0.000397218 0.000277975 -0.000306712 5 6 -0.000198640 -0.000506837 -0.000091532 6 6 -0.000205077 0.000504683 0.000094271 7 1 -0.000153298 -0.000227368 0.000062555 8 1 -0.000127728 -0.000195547 0.000520575 9 1 -0.000153210 0.000228251 -0.000063532 10 1 -0.000467860 -0.000025507 -0.000109602 11 1 -0.000468393 0.000025094 0.000111759 12 1 0.000146938 0.000378714 0.000087284 13 1 0.000149280 -0.000378103 -0.000088700 14 1 -0.000127314 0.000192917 -0.000523908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862126 RMS 0.000335411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525593 RMS 0.000191358 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.89D-05 DEPred=-9.20D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0262D-01 8.0065D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01453 0.01631 0.01982 Eigenvalues --- 0.02111 0.02343 0.03811 0.04070 0.05458 Eigenvalues --- 0.05991 0.09109 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17859 0.20516 Eigenvalues --- 0.21000 0.21999 0.27910 0.30981 0.31603 Eigenvalues --- 0.32383 0.32891 0.32919 0.35089 0.35138 Eigenvalues --- 0.35172 0.35178 0.35473 0.37397 0.53654 Eigenvalues --- 0.55672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.67285991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19545 -0.48860 0.29315 Iteration 1 RMS(Cart)= 0.00250595 RMS(Int)= 0.00004244 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00004205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00026 -0.00081 0.00043 -0.00037 2.85784 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R3 2.05586 -0.00001 0.00010 -0.00013 -0.00003 2.05583 R4 2.91047 -0.00015 0.00059 -0.00129 -0.00066 2.90981 R5 2.08378 0.00052 0.00093 0.00044 0.00137 2.08515 R6 2.07119 0.00025 0.00048 -0.00001 0.00048 2.07167 R7 2.85823 -0.00026 -0.00082 0.00042 -0.00038 2.85785 R8 2.07119 0.00025 0.00048 -0.00001 0.00048 2.07167 R9 2.08377 0.00053 0.00093 0.00045 0.00138 2.08515 R10 2.53902 -0.00007 -0.00005 -0.00015 -0.00021 2.53881 R11 2.05586 -0.00001 0.00010 -0.00013 -0.00003 2.05583 R12 2.77161 0.00008 0.00043 -0.00010 0.00028 2.77189 R13 2.05565 -0.00003 -0.00008 0.00000 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10186 0.00002 -0.00027 0.00034 0.00015 2.10202 A2 2.07450 -0.00046 -0.00136 -0.00107 -0.00248 2.07202 A3 2.10428 0.00045 0.00171 0.00103 0.00269 2.10697 A4 1.95406 0.00005 -0.00006 -0.00013 -0.00001 1.95406 A5 1.89092 0.00009 0.00006 0.00108 0.00111 1.89203 A6 1.93549 -0.00006 -0.00057 0.00046 -0.00017 1.93532 A7 1.91388 -0.00018 -0.00014 -0.00204 -0.00220 1.91167 A8 1.91701 0.00008 0.00082 0.00046 0.00121 1.91822 A9 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A10 1.95406 0.00005 -0.00006 -0.00012 0.00000 1.95406 A11 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A12 1.91386 -0.00018 -0.00013 -0.00203 -0.00219 1.91167 A13 1.93548 -0.00006 -0.00056 0.00047 -0.00015 1.93532 A14 1.89094 0.00009 0.00005 0.00107 0.00109 1.89203 A15 1.84930 0.00002 -0.00017 0.00014 0.00000 1.84930 A16 2.10186 0.00002 -0.00027 0.00034 0.00016 2.10202 A17 2.07450 -0.00046 -0.00136 -0.00107 -0.00248 2.07202 A18 2.10428 0.00045 0.00171 0.00103 0.00269 2.10697 A19 2.10753 -0.00005 -0.00014 -0.00017 -0.00028 2.10725 A20 2.10311 0.00043 0.00099 0.00160 0.00258 2.10569 A21 2.07232 -0.00038 -0.00090 -0.00132 -0.00224 2.07008 A22 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A23 2.10311 0.00043 0.00099 0.00160 0.00258 2.10569 A24 2.07233 -0.00038 -0.00091 -0.00133 -0.00225 2.07008 D1 -0.52242 0.00006 0.00095 -0.00070 0.00023 -0.52219 D2 1.59031 -0.00008 0.00081 -0.00260 -0.00178 1.58853 D3 -2.67029 -0.00004 0.00036 -0.00154 -0.00121 -2.67150 D4 2.69532 -0.00003 -0.00030 -0.00529 -0.00560 2.68972 D5 -1.47514 -0.00017 -0.00043 -0.00719 -0.00761 -1.48275 D6 0.54745 -0.00012 -0.00089 -0.00613 -0.00704 0.54040 D7 0.03661 -0.00003 -0.00261 0.00152 -0.00107 0.03553 D8 -3.08184 -0.00006 -0.00044 -0.00391 -0.00435 -3.08619 D9 3.10075 0.00001 -0.00144 0.00610 0.00465 3.10539 D10 -0.01770 -0.00002 0.00072 0.00066 0.00137 -0.01633 D11 0.73144 -0.00004 0.00020 -0.00003 0.00019 0.73163 D12 2.88971 -0.00002 0.00003 0.00081 0.00086 2.89058 D13 -1.36797 -0.00005 0.00022 0.00008 0.00029 -1.36767 D14 -1.36795 -0.00005 0.00022 0.00007 0.00028 -1.36767 D15 0.79032 -0.00004 0.00005 0.00091 0.00096 0.79127 D16 2.81582 -0.00007 0.00024 0.00017 0.00039 2.81621 D17 2.88974 -0.00002 0.00003 0.00080 0.00085 2.89058 D18 -1.23518 0.00000 -0.00014 0.00164 0.00152 -1.23366 D19 0.79032 -0.00004 0.00005 0.00091 0.00095 0.79128 D20 -0.52241 0.00006 0.00094 -0.00069 0.00023 -0.52217 D21 2.69538 -0.00003 -0.00031 -0.00532 -0.00564 2.68974 D22 -2.67027 -0.00004 0.00035 -0.00154 -0.00121 -2.67148 D23 0.54752 -0.00012 -0.00090 -0.00616 -0.00709 0.54043 D24 1.59031 -0.00008 0.00081 -0.00259 -0.00177 1.58854 D25 -1.47509 -0.00017 -0.00044 -0.00722 -0.00764 -1.48273 D26 0.03660 -0.00003 -0.00260 0.00151 -0.00108 0.03552 D27 -3.08186 -0.00006 -0.00041 -0.00394 -0.00435 -3.08621 D28 3.10069 0.00001 -0.00143 0.00612 0.00468 3.10538 D29 -0.01777 -0.00001 0.00076 0.00067 0.00142 -0.01635 D30 0.23488 0.00002 0.00361 -0.00213 0.00150 0.23638 D31 -2.92946 0.00006 0.00152 0.00325 0.00478 -2.92468 D32 -2.92945 0.00006 0.00150 0.00326 0.00477 -2.92468 D33 0.18941 0.00010 -0.00059 0.00864 0.00804 0.19745 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007115 0.001800 NO RMS Displacement 0.002508 0.001200 NO Predicted change in Energy=-7.119851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685948 0.883234 -0.042958 2 6 0 -1.995251 0.195411 0.272787 3 6 0 -1.994217 -1.277960 -0.174618 4 6 0 -0.683954 -1.963946 0.141153 5 6 0 0.462254 -1.263575 0.166083 6 6 0 0.461244 0.184473 -0.067852 7 1 0 -2.834675 -1.808949 0.287457 8 1 0 -2.163740 0.250094 1.361888 9 1 0 -2.836446 0.725224 -0.189299 10 1 0 -0.682725 1.962049 -0.183195 11 1 0 -0.679218 -3.042759 0.281374 12 1 0 1.412930 -1.762047 0.342084 13 1 0 1.411224 0.684279 -0.243819 14 1 0 -2.162612 -1.332878 -1.263720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512306 0.000000 3 C 2.529755 1.539803 0.000000 4 C 2.853127 2.529753 1.512308 0.000000 5 C 2.443533 2.859958 2.480027 1.343479 0.000000 6 C 1.343479 2.480024 2.859964 2.443536 1.466823 7 H 3.460354 2.173087 1.096282 2.161256 3.343936 8 H 2.135024 1.103413 2.173600 2.929494 3.258372 9 H 2.161255 1.096281 2.173088 3.460355 3.868208 10 H 1.087897 2.247588 3.495389 3.939371 3.440585 11 H 3.939372 3.495391 2.247591 1.087897 2.117014 12 H 3.398685 3.930921 3.479938 2.116142 1.087766 13 H 2.116142 3.479934 3.930928 3.398687 2.205152 14 H 2.929496 2.173599 1.103411 2.135028 2.989827 6 7 8 9 10 6 C 0.000000 7 H 3.868211 0.000000 8 H 2.989816 2.417481 0.000000 9 H 3.343937 2.578630 1.756263 0.000000 10 H 2.117014 4.367245 2.740707 2.483604 0.000000 11 H 3.440587 2.483610 3.770172 4.367248 5.026325 12 H 2.205152 4.248215 4.228626 4.952381 4.305413 13 H 1.087765 4.952383 3.942991 4.248217 2.453772 14 H 3.258385 1.756264 3.065880 2.417481 3.770166 11 12 13 14 11 H 0.000000 12 H 2.453771 0.000000 13 H 4.305413 2.515511 0.000000 14 H 2.740705 3.943005 4.228643 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 -0.113988 1.425102 0.064441 2 6 0 1.195824 0.732264 -0.237944 3 6 0 1.195895 -0.732157 0.237942 4 6 0 -0.113859 -1.425113 -0.064436 5 6 0 -1.260591 -0.726212 -0.102909 6 6 0 -1.260658 0.726100 0.102908 7 1 0 2.036743 -1.271378 -0.213774 8 1 0 1.364259 0.765947 -1.327905 9 1 0 2.036629 1.271563 0.213760 10 1 0 -0.118014 2.506431 0.183735 11 1 0 -0.117792 -2.506445 -0.183714 12 1 0 -2.210896 -1.228712 -0.269187 13 1 0 -2.211008 1.228514 0.269177 14 1 0 1.364344 -0.765824 1.327900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545922 5.0394779 2.6722354 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 218.5394451573 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000000 0.000013 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910127 A.U. after 8 cycles NFock= 8 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 0.000188243 -0.000106769 0.000034437 2 6 0.000104026 -0.000003439 -0.000041314 3 6 0.000105719 0.000003388 0.000042819 4 6 0.000186870 0.000107860 -0.000035356 5 6 -0.000160403 -0.000291070 0.000134872 6 6 -0.000162156 0.000290267 -0.000134073 7 1 -0.000018385 -0.000077093 0.000016528 8 1 -0.000015642 0.000014813 0.000132743 9 1 -0.000018670 0.000077175 -0.000016822 10 1 -0.000148749 -0.000002468 0.000011456 11 1 -0.000148840 0.000002369 -0.000010877 12 1 0.000051500 0.000110575 0.000007645 13 1 0.000052180 -0.000110394 -0.000008330 14 1 -0.000015694 -0.000015213 -0.000133728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291070 RMS 0.000109392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151584 RMS 0.000064035 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.15D-05 DEPred=-7.12D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.3465D+00 7.1326D-02 Trust test= 1.62D+00 RLast= 2.38D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01332 0.01633 0.01981 Eigenvalues --- 0.02218 0.02344 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12748 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28086 0.30980 0.31632 Eigenvalues --- 0.32382 0.32394 0.32891 0.33346 0.35136 Eigenvalues --- 0.35141 0.35173 0.35211 0.37292 0.53652 Eigenvalues --- 0.56022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.18312633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13367 0.01961 -0.33057 0.17729 Iteration 1 RMS(Cart)= 0.00221860 RMS(Int)= 0.00002019 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00002007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00029 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R4 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R5 2.08515 0.00013 0.00076 -0.00022 0.00054 2.08569 R6 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R7 2.85785 -0.00009 -0.00055 0.00029 -0.00024 2.85760 R8 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R9 2.08515 0.00013 0.00076 -0.00022 0.00055 2.08569 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77239 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10202 0.00000 -0.00040 0.00000 -0.00035 2.10166 A2 2.07202 -0.00015 -0.00080 -0.00016 -0.00098 2.07104 A3 2.10697 0.00015 0.00129 0.00016 0.00143 2.10840 A4 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A5 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A6 1.93532 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A7 1.91167 0.00001 -0.00048 0.00052 0.00003 1.91171 A8 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A9 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A10 1.95406 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A11 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A12 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A13 1.93532 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A14 1.89203 0.00001 0.00015 0.00028 0.00043 1.89246 A15 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 A16 2.10202 0.00000 -0.00040 0.00000 -0.00035 2.10166 A17 2.07202 -0.00015 -0.00080 -0.00016 -0.00098 2.07104 A18 2.10697 0.00015 0.00129 0.00016 0.00143 2.10840 A19 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00125 2.10694 A21 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A23 2.10569 0.00013 0.00084 0.00041 0.00125 2.10695 A24 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 D1 -0.52219 -0.00001 -0.00088 -0.00100 -0.00188 -0.52407 D2 1.58853 0.00001 -0.00161 -0.00038 -0.00198 1.58654 D3 -2.67150 -0.00002 -0.00143 -0.00035 -0.00180 -2.67330 D4 2.68972 -0.00002 -0.00239 -0.00106 -0.00345 2.68626 D5 -1.48275 0.00000 -0.00312 -0.00045 -0.00356 -1.48631 D6 0.54040 -0.00003 -0.00294 -0.00042 -0.00337 0.53703 D7 0.03553 -0.00003 -0.00169 -0.00005 -0.00173 0.03380 D8 -3.08619 0.00000 -0.00077 -0.00026 -0.00103 -3.08722 D9 3.10539 -0.00003 -0.00023 0.00000 -0.00023 3.10517 D10 -0.01633 0.00000 0.00069 -0.00021 0.00048 -0.01586 D11 0.73163 0.00005 0.00228 0.00138 0.00367 0.73531 D12 2.89058 0.00001 0.00236 0.00072 0.00309 2.89367 D13 -1.36767 0.00003 0.00265 0.00090 0.00355 -1.36412 D14 -1.36767 0.00003 0.00265 0.00090 0.00355 -1.36412 D15 0.79127 -0.00001 0.00273 0.00025 0.00297 0.79424 D16 2.81621 0.00001 0.00302 0.00042 0.00343 2.81964 D17 2.89058 0.00001 0.00236 0.00072 0.00309 2.89367 D18 -1.23366 -0.00003 0.00243 0.00006 0.00250 -1.23115 D19 0.79128 -0.00001 0.00273 0.00024 0.00297 0.79424 D20 -0.52217 -0.00001 -0.00088 -0.00100 -0.00189 -0.52407 D21 2.68974 -0.00002 -0.00240 -0.00107 -0.00347 2.68626 D22 -2.67148 -0.00002 -0.00144 -0.00036 -0.00181 -2.67329 D23 0.54043 -0.00003 -0.00295 -0.00042 -0.00339 0.53704 D24 1.58854 0.00001 -0.00161 -0.00039 -0.00199 1.58655 D25 -1.48273 0.00000 -0.00312 -0.00045 -0.00357 -1.48630 D26 0.03552 -0.00003 -0.00169 -0.00004 -0.00173 0.03380 D27 -3.08621 0.00000 -0.00075 -0.00026 -0.00101 -3.08723 D28 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10516 D29 -0.01635 0.00000 0.00071 -0.00021 0.00050 -0.01586 D30 0.23638 0.00007 0.00316 0.00062 0.00379 0.24017 D31 -2.92468 0.00004 0.00229 0.00083 0.00312 -2.92156 D32 -2.92468 0.00004 0.00227 0.00084 0.00312 -2.92156 D33 0.19745 0.00001 0.00140 0.00106 0.00245 0.19990 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006435 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-1.687944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686141 0.883131 -0.043210 2 6 0 -1.994772 0.195002 0.274042 3 6 0 -1.993734 -1.277549 -0.175873 4 6 0 -0.684147 -1.963841 0.141409 5 6 0 0.461911 -1.263501 0.167354 6 6 0 0.460899 0.184398 -0.069124 7 1 0 -2.834848 -1.809556 0.284052 8 1 0 -2.161543 0.247784 1.363792 9 1 0 -2.836620 0.725831 -0.185899 10 1 0 -0.684720 1.961742 -0.184909 11 1 0 -0.681217 -3.042450 0.283106 12 1 0 1.412955 -1.760576 0.345262 13 1 0 1.411250 0.682804 -0.247010 14 1 0 -2.160408 -1.330570 -1.265627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512179 0.000000 3 C 2.529019 1.539750 0.000000 4 C 2.852952 2.529018 1.512179 0.000000 5 C 2.443438 2.859004 2.479556 1.343353 0.000000 6 C 1.343354 2.479555 2.859005 2.443437 1.467083 7 H 3.460434 2.173495 1.096373 2.160941 3.343713 8 H 2.135446 1.103700 2.173791 2.927150 3.255451 9 H 2.160941 1.096373 2.173497 3.460435 3.868144 10 H 1.087880 2.246829 3.493795 3.939123 3.441082 11 H 3.939123 3.493795 2.246829 1.087880 2.117734 12 H 3.397984 3.929626 3.480004 2.116769 1.087759 13 H 2.116769 3.480004 3.929627 3.397983 2.204778 14 H 2.927155 2.173795 1.103701 2.135446 2.989061 6 7 8 9 10 6 C 0.000000 7 H 3.868143 0.000000 8 H 2.989058 2.419055 0.000000 9 H 3.343713 2.578574 1.756645 0.000000 10 H 2.117735 4.366424 2.741739 2.481562 0.000000 11 H 3.441081 2.481563 3.766283 4.366425 5.026031 12 H 2.204779 4.248526 4.224683 4.952095 4.305458 13 H 1.087759 4.952094 3.943194 4.248528 2.456141 14 H 3.255456 1.756645 3.066765 2.419061 3.766287 11 12 13 14 11 H 0.000000 12 H 2.456140 0.000000 13 H 4.305457 2.514139 0.000000 14 H 2.741735 3.943196 4.224689 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 -0.113755 1.425028 0.064253 2 6 0 1.195360 0.731711 -0.239417 3 6 0 1.195372 -0.731693 0.239416 4 6 0 -0.113733 -1.425029 -0.064251 5 6 0 -1.260287 -0.726148 -0.103956 6 6 0 -1.260298 0.726129 0.103955 7 1 0 2.036856 -1.272060 -0.209961 8 1 0 1.362081 0.763135 -1.330000 9 1 0 2.036838 1.272093 0.209957 10 1 0 -0.115938 2.506220 0.184678 11 1 0 -0.115900 -2.506221 -0.184674 12 1 0 -2.210981 -1.227304 -0.272014 13 1 0 -2.211000 1.227269 0.272014 14 1 0 1.362096 -0.763119 1.329999 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548328 5.0408601 2.6736322 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 218.5575213476 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000000 0.000019 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000053429 0.000003778 -0.000023316 2 6 -0.000044446 -0.000043947 0.000052704 3 6 -0.000044472 0.000043854 -0.000052872 4 6 0.000053280 -0.000003985 0.000023479 5 6 -0.000029938 -0.000091381 0.000009797 6 6 -0.000029956 0.000091490 -0.000009895 7 1 0.000006868 -0.000006549 -0.000005865 8 1 0.000010225 -0.000000914 -0.000033652 9 1 0.000006885 0.000006409 0.000005836 10 1 -0.000000117 0.000007410 0.000005847 11 1 -0.000000121 -0.000007386 -0.000005833 12 1 0.000004131 0.000007544 0.000002201 13 1 0.000004040 -0.000007504 -0.000002194 14 1 0.000010192 0.000001182 0.000033761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091490 RMS 0.000031612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070288 RMS 0.000013926 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.68D-06 DEPred=-1.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 1.3465D+00 4.7479D-02 Trust test= 9.96D-01 RLast= 1.58D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01337 0.01634 0.01977 Eigenvalues --- 0.02233 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05996 0.09004 0.09324 0.09582 0.12025 Eigenvalues --- 0.12266 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28069 0.30978 0.31665 Eigenvalues --- 0.32383 0.32891 0.32974 0.33234 0.35136 Eigenvalues --- 0.35140 0.35173 0.35212 0.38154 0.53648 Eigenvalues --- 0.55704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.63760621D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25074 -0.28179 0.01635 0.04943 -0.03473 Iteration 1 RMS(Cart)= 0.00076119 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R6 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R9 2.08569 -0.00004 -0.00001 -0.00009 -0.00010 2.08559 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77239 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A5 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A6 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A7 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A8 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A11 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A12 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A13 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00007 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 -0.52407 0.00000 -0.00095 -0.00007 -0.00102 -0.52509 D2 1.58654 0.00000 -0.00099 -0.00019 -0.00118 1.58536 D3 -2.67330 -0.00001 -0.00081 -0.00022 -0.00103 -2.67433 D4 2.68626 0.00000 -0.00101 0.00007 -0.00094 2.68532 D5 -1.48631 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D6 0.53703 0.00000 -0.00087 -0.00008 -0.00095 0.53608 D7 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D8 -3.08722 0.00000 -0.00005 -0.00001 -0.00007 -3.08729 D9 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10505 D10 -0.01586 0.00000 0.00001 -0.00016 -0.00015 -0.01600 D11 0.73531 0.00001 0.00141 0.00011 0.00151 0.73682 D12 2.89367 0.00000 0.00128 0.00017 0.00144 2.89511 D13 -1.36412 0.00001 0.00145 0.00019 0.00164 -1.36248 D14 -1.36412 0.00001 0.00145 0.00019 0.00164 -1.36248 D15 0.79424 0.00000 0.00133 0.00025 0.00158 0.79582 D16 2.81964 0.00000 0.00150 0.00027 0.00178 2.82142 D17 2.89367 0.00000 0.00128 0.00016 0.00144 2.89511 D18 -1.23115 0.00000 0.00115 0.00022 0.00138 -1.22978 D19 0.79424 0.00000 0.00133 0.00025 0.00158 0.79582 D20 -0.52407 0.00000 -0.00095 -0.00007 -0.00102 -0.52509 D21 2.68626 0.00000 -0.00101 0.00007 -0.00094 2.68532 D22 -2.67329 -0.00001 -0.00082 -0.00023 -0.00104 -2.67433 D23 0.53704 0.00000 -0.00088 -0.00009 -0.00096 0.53608 D24 1.58655 0.00000 -0.00099 -0.00019 -0.00118 1.58537 D25 -1.48630 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D26 0.03380 0.00000 -0.00008 0.00005 -0.00004 0.03376 D27 -3.08723 0.00000 -0.00005 -0.00001 -0.00007 -3.08729 D28 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D29 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D30 0.24017 0.00000 0.00066 -0.00004 0.00062 0.24079 D31 -2.92156 0.00000 0.00063 0.00002 0.00064 -2.92091 D32 -2.92156 0.00000 0.00063 0.00002 0.00065 -2.92091 D33 0.19990 0.00000 0.00060 0.00007 0.00067 0.20058 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-5.017821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686272 0.883128 -0.043526 2 6 0 -1.994724 0.194833 0.274452 3 6 0 -1.993687 -1.277380 -0.176282 4 6 0 -0.684279 -1.963840 0.141726 5 6 0 0.461762 -1.263503 0.167704 6 6 0 0.460749 0.184399 -0.069476 7 1 0 -2.835161 -1.809625 0.282703 8 1 0 -2.160577 0.246927 1.364323 9 1 0 -2.836933 0.725898 -0.184552 10 1 0 -0.684992 1.961697 -0.185606 11 1 0 -0.681489 -3.042406 0.283805 12 1 0 1.412808 -1.760380 0.346157 13 1 0 1.411103 0.682609 -0.247906 14 1 0 -2.159442 -1.329708 -1.266157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528785 1.539667 0.000000 4 C 2.852989 2.528785 1.512252 0.000000 5 C 2.443486 2.858752 2.479465 1.343337 0.000000 6 C 1.343337 2.479465 2.858752 2.443486 1.467200 7 H 3.460501 2.173535 1.096371 2.161007 3.343826 8 H 2.135501 1.103649 2.173667 2.926036 3.254221 9 H 2.161007 1.096371 2.173535 3.460501 3.868227 10 H 1.087887 2.246967 3.493478 3.939160 3.441189 11 H 3.939160 3.493478 2.246966 1.087887 2.117781 12 H 3.397959 3.929285 3.480006 2.116828 1.087760 13 H 2.116828 3.480006 3.929285 3.397959 2.204843 14 H 2.926038 2.173668 1.103649 2.135501 2.988486 6 7 8 9 10 6 C 0.000000 7 H 3.868227 0.000000 8 H 2.988485 2.419581 0.000000 9 H 3.343826 2.578217 1.756668 0.000000 10 H 2.117781 4.366395 2.742274 2.481542 0.000000 11 H 3.441189 2.481542 3.764960 4.366395 5.026072 12 H 2.204843 4.248728 4.223153 4.952124 4.305507 13 H 1.087760 4.952124 3.942841 4.248729 2.456331 14 H 3.254223 1.756668 3.066791 2.419583 3.764962 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514182 0.000000 14 H 2.742273 3.942842 4.223156 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 -0.113676 1.425043 0.064320 2 6 0 1.195260 0.731492 -0.239950 3 6 0 1.195271 -0.731474 0.239950 4 6 0 -0.113655 -1.425044 -0.064320 5 6 0 -1.260191 -0.726174 -0.104180 6 6 0 -1.260202 0.726156 0.104180 7 1 0 2.037116 -1.272139 -0.208388 8 1 0 1.361062 0.762034 -1.330646 9 1 0 2.037097 1.272169 0.208387 10 1 0 -0.115718 2.506221 0.184939 11 1 0 -0.115682 -2.506223 -0.184937 12 1 0 -2.210888 -1.227173 -0.272699 13 1 0 -2.210906 1.227140 0.272699 14 1 0 1.361075 -0.762016 1.330646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411527 2.6739959 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 218.5608982795 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000016646 0.000000169 0.000000655 2 6 -0.000018366 -0.000010736 0.000007452 3 6 -0.000018392 0.000010715 -0.000007472 4 6 0.000016731 -0.000000204 -0.000000610 5 6 -0.000007868 -0.000016676 0.000000882 6 6 -0.000007790 0.000016643 -0.000000937 7 1 0.000005550 0.000000680 -0.000001035 8 1 0.000001345 0.000002062 -0.000004257 9 1 0.000005536 -0.000000681 0.000001019 10 1 0.000001340 -0.000000270 0.000003171 11 1 0.000001355 0.000000279 -0.000003153 12 1 0.000001298 0.000001981 -0.000001757 13 1 0.000001271 -0.000001982 0.000001774 14 1 0.000001344 -0.000001980 0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018392 RMS 0.000007572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012543 RMS 0.000003245 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.44D-08 DEPred=-5.02D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.10D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01335 0.01634 0.01964 Eigenvalues --- 0.02264 0.02345 0.03815 0.04204 0.05462 Eigenvalues --- 0.06011 0.08890 0.09322 0.09406 0.12022 Eigenvalues --- 0.12070 0.15939 0.15958 0.15998 0.20503 Eigenvalues --- 0.20979 0.21999 0.28051 0.30977 0.31377 Eigenvalues --- 0.32328 0.32383 0.32891 0.33382 0.35038 Eigenvalues --- 0.35138 0.35160 0.35173 0.35450 0.53647 Eigenvalues --- 0.54551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07815 -0.09069 0.00890 -0.00350 0.00715 Iteration 1 RMS(Cart)= 0.00020669 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00006 0.00000 0.00007 1.95318 A5 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A6 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A7 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A8 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00006 0.00000 0.00007 1.95318 A11 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A12 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A13 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 -0.52509 0.00000 0.00025 0.00002 0.00026 -0.52483 D2 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D3 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D4 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D5 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 D6 0.53608 0.00000 0.00029 -0.00002 0.00027 0.53635 D7 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D8 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D9 3.10505 0.00000 -0.00003 0.00003 0.00000 3.10504 D10 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D11 0.73682 0.00000 -0.00036 -0.00002 -0.00039 0.73643 D12 2.89511 0.00000 -0.00038 -0.00004 -0.00042 2.89469 D13 -1.36248 0.00000 -0.00042 0.00000 -0.00042 -1.36290 D14 -1.36248 0.00000 -0.00042 0.00000 -0.00042 -1.36290 D15 0.79582 0.00000 -0.00044 -0.00001 -0.00045 0.79537 D16 2.82142 0.00000 -0.00048 0.00003 -0.00045 2.82096 D17 2.89511 0.00000 -0.00038 -0.00004 -0.00042 2.89469 D18 -1.22978 0.00000 -0.00040 -0.00006 -0.00046 -1.23023 D19 0.79582 0.00000 -0.00044 -0.00001 -0.00045 0.79537 D20 -0.52509 0.00000 0.00025 0.00001 0.00026 -0.52483 D21 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D22 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D23 0.53608 0.00000 0.00029 -0.00002 0.00027 0.53635 D24 1.58537 0.00000 0.00032 0.00002 0.00034 1.58570 D25 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 D26 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D27 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D28 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D29 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D30 0.24079 0.00000 -0.00016 0.00002 -0.00015 0.24064 D31 -2.92091 0.00000 -0.00015 0.00001 -0.00014 -2.92105 D32 -2.92091 0.00000 -0.00015 0.00001 -0.00014 -2.92105 D33 0.20058 0.00000 -0.00015 0.00001 -0.00013 0.20044 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-3.636927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.405 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6675 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.4323 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.8645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5317 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9451 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9696 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9049 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5317 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.8645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.405 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.6675 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0853 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8347 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -153.228 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 153.8577 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -85.2224 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 30.715 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -176.8887 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 177.906 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.9169 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.2164 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 165.8776 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -78.0642 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0641 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.5971 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 161.6553 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 165.8777 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.4611 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 45.5971 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0852 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 153.8578 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -153.2278 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 30.7152 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 90.8348 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -85.2222 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9341 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -176.8887 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 177.9059 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.9169 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.796 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -167.3559 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -167.356 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 11.4921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686272 0.883128 -0.043526 2 6 0 -1.994724 0.194833 0.274452 3 6 0 -1.993687 -1.277380 -0.176282 4 6 0 -0.684279 -1.963840 0.141726 5 6 0 0.461762 -1.263503 0.167704 6 6 0 0.460749 0.184399 -0.069476 7 1 0 -2.835161 -1.809625 0.282703 8 1 0 -2.160577 0.246927 1.364323 9 1 0 -2.836933 0.725898 -0.184552 10 1 0 -0.684992 1.961697 -0.185606 11 1 0 -0.681489 -3.042406 0.283805 12 1 0 1.412808 -1.760380 0.346157 13 1 0 1.411103 0.682609 -0.247906 14 1 0 -2.159442 -1.329708 -1.266157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528785 1.539667 0.000000 4 C 2.852989 2.528785 1.512252 0.000000 5 C 2.443486 2.858752 2.479465 1.343337 0.000000 6 C 1.343337 2.479465 2.858752 2.443486 1.467200 7 H 3.460501 2.173535 1.096371 2.161007 3.343826 8 H 2.135501 1.103649 2.173667 2.926036 3.254221 9 H 2.161007 1.096371 2.173535 3.460501 3.868227 10 H 1.087887 2.246967 3.493478 3.939160 3.441189 11 H 3.939160 3.493478 2.246966 1.087887 2.117781 12 H 3.397959 3.929285 3.480006 2.116828 1.087760 13 H 2.116828 3.480006 3.929285 3.397959 2.204843 14 H 2.926038 2.173668 1.103649 2.135501 2.988486 6 7 8 9 10 6 C 0.000000 7 H 3.868227 0.000000 8 H 2.988485 2.419581 0.000000 9 H 3.343826 2.578217 1.756668 0.000000 10 H 2.117781 4.366395 2.742274 2.481542 0.000000 11 H 3.441189 2.481542 3.764960 4.366395 5.026072 12 H 2.204843 4.248728 4.223153 4.952124 4.305507 13 H 1.087760 4.952124 3.942841 4.248729 2.456331 14 H 3.254223 1.756668 3.066791 2.419583 3.764962 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514182 0.000000 14 H 2.742273 3.942842 4.223156 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 -0.113676 1.425043 0.064320 2 6 0 1.195260 0.731492 -0.239950 3 6 0 1.195271 -0.731474 0.239950 4 6 0 -0.113655 -1.425044 -0.064320 5 6 0 -1.260191 -0.726174 -0.104180 6 6 0 -1.260202 0.726156 0.104180 7 1 0 2.037116 -1.272139 -0.208388 8 1 0 1.361062 0.762034 -1.330646 9 1 0 2.037097 1.272169 0.208387 10 1 0 -0.115718 2.506221 0.184939 11 1 0 -0.115682 -2.506223 -0.184937 12 1 0 -2.210888 -1.227173 -0.272699 13 1 0 -2.210906 1.227140 0.272699 14 1 0 1.361075 -0.762016 1.330646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411527 2.6739959 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90208 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035435 3 C -0.028050 0.372943 5.031065 0.371965 -0.035435 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035435 0.665112 4.826546 0.435980 6 C 0.665112 -0.035435 -0.027372 -0.032211 0.435980 4.826546 7 H 0.003798 -0.032908 0.364905 -0.029602 0.003142 0.000777 8 H -0.041263 0.359875 -0.036899 0.001472 0.003809 -0.007369 9 H -0.029602 0.364904 -0.032908 0.003798 0.000777 0.003142 10 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 11 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 12 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 13 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 14 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 7 8 9 10 11 12 1 C 0.003798 -0.041263 -0.029602 0.361438 0.000278 0.005827 2 C -0.032908 0.359875 0.364904 -0.051529 0.003777 -0.000093 3 C 0.364905 -0.036899 -0.032908 0.003777 -0.051529 0.006482 4 C -0.029602 0.001472 0.003798 0.000278 0.361438 -0.050021 5 C 0.003142 0.003809 0.000777 0.005068 -0.035830 0.361585 6 C 0.000777 -0.007369 0.003142 -0.035830 0.005068 -0.047882 7 H 0.599606 -0.006979 -0.000081 -0.000140 -0.004162 -0.000148 8 H -0.006979 0.606490 -0.037742 0.002542 0.000035 0.000007 9 H -0.000081 -0.037742 0.599606 -0.004162 -0.000140 0.000009 10 H -0.000140 0.002542 -0.004162 0.600692 0.000013 -0.000167 11 H -0.004162 0.000035 -0.000140 0.000013 0.600692 -0.008026 12 H -0.000148 0.000007 0.000009 -0.000167 -0.008026 0.614979 13 H 0.000009 -0.000178 -0.000148 -0.008026 -0.000167 -0.005102 14 H -0.037742 0.006698 -0.006979 0.000035 0.002542 -0.000178 13 14 1 C -0.050021 0.001472 2 C 0.006482 -0.036899 3 C -0.000093 0.359874 4 C 0.005827 -0.041263 5 C -0.047882 -0.007369 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000178 0.006698 9 H -0.000148 -0.006979 10 H -0.008026 0.000035 11 H -0.000167 0.002542 12 H -0.005102 -0.000178 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.139525 8 H 0.149503 9 H 0.139525 10 H 0.126011 11 H 0.126011 12 H 0.122729 13 H 0.122729 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8893 YYYY= -295.4453 ZZZZ= -60.8316 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185608982795D+02 E-N=-9.769112392655D+02 KE= 2.310703016535D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C6H8|CYY113|31-Oct -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.6862723465,0.8831280069,-0.04352 61292|C,-1.9947243738,0.1948330903,0.2744515697|C,-1.9936871831,-1.277 3801888,-0.1762819038|C,-0.6842787467,-1.9638395056,0.1417262742|C,0.4 61761562,-1.2635028682,0.1677041858|C,0.4607493963,0.1843990032,-0.069 4756326|H,-2.8351605843,-1.8096249161,0.2827027295|H,-2.1605768536,0.2 46926739,1.3643232455|H,-2.8369328204,0.7258978427,-0.1845515976|H,-0. 6849921269,1.9616966742,-0.1856063826|H,-0.6814894779,-3.0424055252,0. 2838051894|H,1.4128082235,-1.7603801349,0.3461568646|H,1.4111028242,0. 6826089624,-0.2479061175|H,-2.1594417727,-1.3297078199,-1.2661572954|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.565e-009|RMS F=7.572e-006|Dipole=-0.148517,-0.0001044,-0.000002|Quadrupole=1.152244 4,0.8935625,-2.0458069,0.0001859,0.0002878,-0.3569739|PG=C01 [X(C6H8)] ||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 21:48:19 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6862723465,0.8831280069,-0.0435261292 C,0,-1.9947243738,0.1948330903,0.2744515697 C,0,-1.9936871831,-1.2773801888,-0.1762819038 C,0,-0.6842787467,-1.9638395056,0.1417262742 C,0,0.461761562,-1.2635028682,0.1677041858 C,0,0.4607493963,0.1843990032,-0.0694756326 H,0,-2.8351605843,-1.8096249161,0.2827027295 H,0,-2.1605768536,0.246926739,1.3643232455 H,0,-2.8369328204,0.7258978427,-0.1845515976 H,0,-0.6849921269,1.9616966742,-0.1856063826 H,0,-0.6814894779,-3.0424055252,0.2838051894 H,0,1.4128082235,-1.7603801349,0.3461568646 H,0,1.4111028242,0.6826089624,-0.2479061175 H,0,-2.1594417727,-1.3297078199,-1.2661572954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.405 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.6675 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9049 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.4323 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.8645 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5317 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9696 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9049 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.9451 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.5317 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.405 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 118.6675 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 118.5486 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5486 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.0853 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 90.8347 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -153.228 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 153.8577 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -85.2224 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 30.715 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -176.8887 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 177.906 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.9169 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 42.2164 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 165.8776 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -78.0642 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -78.0641 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 45.5971 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 161.6553 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 165.8777 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -70.4611 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 45.5971 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -30.0852 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 153.8578 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) -153.2278 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) 30.7152 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 90.8348 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) -85.2222 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.9341 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -176.8887 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 177.9059 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -0.9169 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 13.796 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -167.3559 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -167.356 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 11.4921 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 -0.686272 0.883128 -0.043526 2 6 0 -1.994724 0.194833 0.274452 3 6 0 -1.993687 -1.277380 -0.176282 4 6 0 -0.684279 -1.963840 0.141726 5 6 0 0.461762 -1.263503 0.167704 6 6 0 0.460749 0.184399 -0.069476 7 1 0 -2.835161 -1.809625 0.282703 8 1 0 -2.160577 0.246927 1.364323 9 1 0 -2.836933 0.725898 -0.184552 10 1 0 -0.684992 1.961697 -0.185606 11 1 0 -0.681489 -3.042406 0.283805 12 1 0 1.412808 -1.760380 0.346157 13 1 0 1.411103 0.682609 -0.247906 14 1 0 -2.159442 -1.329708 -1.266157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528785 1.539667 0.000000 4 C 2.852989 2.528785 1.512252 0.000000 5 C 2.443486 2.858752 2.479465 1.343337 0.000000 6 C 1.343337 2.479465 2.858752 2.443486 1.467200 7 H 3.460501 2.173535 1.096371 2.161007 3.343826 8 H 2.135501 1.103649 2.173667 2.926036 3.254221 9 H 2.161007 1.096371 2.173535 3.460501 3.868227 10 H 1.087887 2.246967 3.493478 3.939160 3.441189 11 H 3.939160 3.493478 2.246966 1.087887 2.117781 12 H 3.397959 3.929285 3.480006 2.116828 1.087760 13 H 2.116828 3.480006 3.929285 3.397959 2.204843 14 H 2.926038 2.173668 1.103649 2.135501 2.988486 6 7 8 9 10 6 C 0.000000 7 H 3.868227 0.000000 8 H 2.988485 2.419581 0.000000 9 H 3.343826 2.578217 1.756668 0.000000 10 H 2.117781 4.366395 2.742274 2.481542 0.000000 11 H 3.441189 2.481542 3.764960 4.366395 5.026072 12 H 2.204843 4.248728 4.223153 4.952124 4.305507 13 H 1.087760 4.952124 3.942841 4.248729 2.456331 14 H 3.254223 1.756668 3.066791 2.419583 3.764962 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514182 0.000000 14 H 2.742273 3.942842 4.223156 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 -0.113676 1.425043 0.064320 2 6 0 1.195260 0.731492 -0.239950 3 6 0 1.195271 -0.731474 0.239950 4 6 0 -0.113655 -1.425044 -0.064320 5 6 0 -1.260191 -0.726174 -0.104180 6 6 0 -1.260202 0.726156 0.104180 7 1 0 2.037116 -1.272139 -0.208388 8 1 0 1.361062 0.762034 -1.330646 9 1 0 2.037097 1.272169 0.208387 10 1 0 -0.115718 2.506221 0.184939 11 1 0 -0.115682 -2.506223 -0.184937 12 1 0 -2.210888 -1.227173 -0.272699 13 1 0 -2.210906 1.227140 0.272699 14 1 0 1.361075 -0.762016 1.330646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547705 5.0411527 2.6739959 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 218.5608982795 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\cyclohexadiene_min_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 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= 4.13D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90208 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035435 3 C -0.028050 0.372943 5.031065 0.371965 -0.035435 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035435 0.665112 4.826546 0.435980 6 C 0.665112 -0.035435 -0.027372 -0.032211 0.435980 4.826546 7 H 0.003798 -0.032908 0.364905 -0.029602 0.003142 0.000777 8 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 9 H -0.029602 0.364904 -0.032908 0.003798 0.000777 0.003142 10 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 11 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 12 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 13 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 14 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 7 8 9 10 11 12 1 C 0.003798 -0.041263 -0.029602 0.361438 0.000278 0.005827 2 C -0.032908 0.359874 0.364904 -0.051529 0.003777 -0.000093 3 C 0.364905 -0.036899 -0.032908 0.003777 -0.051529 0.006482 4 C -0.029602 0.001472 0.003798 0.000278 0.361438 -0.050021 5 C 0.003142 0.003809 0.000777 0.005068 -0.035830 0.361585 6 C 0.000777 -0.007369 0.003142 -0.035830 0.005068 -0.047882 7 H 0.599606 -0.006979 -0.000081 -0.000140 -0.004162 -0.000148 8 H -0.006979 0.606490 -0.037742 0.002542 0.000035 0.000007 9 H -0.000081 -0.037742 0.599606 -0.004162 -0.000140 0.000009 10 H -0.000140 0.002542 -0.004162 0.600692 0.000013 -0.000167 11 H -0.004162 0.000035 -0.000140 0.000013 0.600692 -0.008026 12 H -0.000148 0.000007 0.000009 -0.000167 -0.008026 0.614979 13 H 0.000009 -0.000178 -0.000148 -0.008026 -0.000167 -0.005102 14 H -0.037742 0.006698 -0.006979 0.000035 0.002542 -0.000178 13 14 1 C -0.050021 0.001472 2 C 0.006482 -0.036899 3 C -0.000093 0.359874 4 C 0.005827 -0.041263 5 C -0.047882 -0.007369 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000178 0.006698 9 H -0.000148 -0.006979 10 H -0.008026 0.000035 11 H -0.000167 0.002542 12 H -0.005102 -0.000178 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.139525 8 H 0.149503 9 H 0.139525 10 H 0.126011 11 H 0.126011 12 H 0.122729 13 H 0.122729 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103923 4 C -0.029413 5 C 0.000927 6 C 0.000928 7 H -0.031001 8 H -0.043327 9 H -0.031001 10 H -0.002467 11 H -0.002467 12 H 0.001357 13 H 0.001357 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8893 YYYY= -295.4453 ZZZZ= -60.8316 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185608982795D+02 E-N=-9.769112378899D+02 KE= 2.310703012762D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5874 -7.8220 -4.9421 0.0008 0.0009 0.0012 Low frequencies --- 189.1850 300.9957 480.9322 Diagonal vibrational polarizability: 0.9949605 1.1421432 3.9889835 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 -- 189.1850 300.9952 480.9322 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3721 IR Inten -- 0.5318 0.7632 5.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 4 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 5 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 7 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 8 1 0.29 0.28 0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 9 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 10 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 11 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 12 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 13 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 14 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 4 5 6 A A A Frequencies -- 519.3746 572.5838 674.7480 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 3 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 6 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 7 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 8 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 9 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 10 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 11 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 12 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 13 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 14 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2543 781.6816 858.7733 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7944 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 5 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 8 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 9 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 10 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 11 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 12 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 13 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 14 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.2282 971.2255 972.5734 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3735 0.6526 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 2 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 5 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 8 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 9 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 10 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 11 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 12 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 13 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 14 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 13 14 15 A A A Frequencies -- 989.2774 1012.6111 1053.4390 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.17 0.01 -0.01 -0.01 -0.10 2 6 0.00 0.02 0.01 0.17 0.09 0.03 0.02 -0.01 0.18 3 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.02 0.01 -0.18 4 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 -0.01 0.01 0.10 5 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 0.01 -0.02 0.00 7 1 0.01 -0.03 0.02 -0.26 0.19 -0.26 0.28 0.02 0.29 8 1 -0.06 0.04 0.00 -0.09 -0.21 -0.02 -0.48 -0.12 0.09 9 1 0.01 0.03 -0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 10 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 11 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 12 1 0.07 0.05 -0.56 0.14 0.04 0.30 0.04 0.01 -0.14 13 1 0.07 -0.05 0.56 -0.14 0.04 0.30 0.04 -0.01 0.14 14 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 -0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0508 1182.5803 1201.1941 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0317 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 3 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 4 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 8 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 9 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 10 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 11 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 12 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 13 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 14 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4667 1280.9260 1369.8369 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 2 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 4 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 5 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 6 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 7 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 8 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 9 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 10 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 11 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 12 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 13 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 14 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4022 1418.5327 1456.0632 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 2 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 7 1 0.12 0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 8 1 0.26 -0.59 0.05 0.12 -0.13 0.03 0.10 0.01 0.00 9 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 10 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 11 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 12 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 13 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 14 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5904 1659.4710 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1593 1.6149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 2 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 3 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 7 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 8 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 9 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 10 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 11 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 12 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 13 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 14 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.2958 2979.8661 2991.0232 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8654 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 3 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 8 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 9 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 10 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3075.6358 3075.9599 3166.1219 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9962 0.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 7 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 8 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 9 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 0.02 0.01 0.01 10 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 11 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 14 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2060 3187.6905 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3282 58.2537 23.5389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 5 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 0.05 0.02 0.01 6 6 -0.03 0.02 0.01 -0.04 0.01 0.01 0.05 -0.02 -0.01 7 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 10 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 11 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 12 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 -0.50 -0.27 -0.09 13 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 -0.50 0.27 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 357.03722 358.00169 674.92296 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.19 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328048D-43 -43.484063 -100.125754 Total V=0 0.994800D+13 12.997736 29.928393 Vib (Bot) 0.110806D-55 -55.955435 -128.842151 Vib (Bot) 1 0.105822D+01 0.024576 0.056589 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459701 Vib (Bot) 3 0.347477D+00 -0.459074 -1.057057 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168080 Vib (Bot) 5 0.268105D+00 -0.571696 -1.316378 Vib (V=0) 0.336019D+01 0.526363 1.211996 Vib (V=0) 1 0.167040D+01 0.222820 0.513062 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103354 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016674 0.000000150 0.000000654 2 6 -0.000018352 -0.000010727 0.000007451 3 6 -0.000018378 0.000010705 -0.000007471 4 6 0.000016759 -0.000000186 -0.000000609 5 6 -0.000007899 -0.000016670 0.000000876 6 6 -0.000007821 0.000016637 -0.000000932 7 1 0.000005545 0.000000679 -0.000001033 8 1 0.000001341 0.000002060 -0.000004255 9 1 0.000005531 -0.000000680 0.000001017 10 1 0.000001337 -0.000000270 0.000003171 11 1 0.000001352 0.000000279 -0.000003153 12 1 0.000001299 0.000001981 -0.000001756 13 1 0.000001272 -0.000001982 0.000001773 14 1 0.000001340 -0.000001978 0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018378 RMS 0.000007573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012536 RMS 0.000003245 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018157 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A6 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A7 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A8 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A12 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A13 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D2 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D3 -2.67433 0.00000 0.00000 0.00023 0.00023 -2.67410 D4 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D5 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D6 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D7 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D8 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D9 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D10 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D11 0.73682 0.00000 0.00000 -0.00033 -0.00033 0.73648 D12 2.89511 0.00000 0.00000 -0.00037 -0.00037 2.89474 D13 -1.36248 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D14 -1.36248 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D15 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D16 2.82142 0.00000 0.00000 -0.00038 -0.00038 2.82103 D17 2.89511 0.00000 0.00000 -0.00037 -0.00037 2.89474 D18 -1.22978 0.00000 0.00000 -0.00041 -0.00041 -1.23019 D19 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D20 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D21 2.68532 0.00000 0.00000 0.00022 0.00022 2.68555 D22 -2.67433 0.00000 0.00000 0.00023 0.00023 -2.67410 D23 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D24 1.58537 0.00000 0.00000 0.00029 0.00029 1.58566 D25 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D26 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D27 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D28 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D29 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D30 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D31 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D32 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D33 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.516382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.405 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6675 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9049 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.4323 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.8645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5317 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9451 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9696 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9049 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5317 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.8645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.405 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.6675 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0853 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8347 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -153.228 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 153.8577 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -85.2224 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 30.715 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -176.8887 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 177.906 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.9169 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.2164 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 165.8776 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -78.0642 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0641 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.5971 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 161.6553 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 165.8777 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.4611 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 45.5971 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0852 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 153.8578 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -153.2278 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 30.7152 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 90.8348 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -85.2222 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9341 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -176.8887 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 177.9059 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.9169 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.796 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -167.3559 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -167.356 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 11.4921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C6H8|CYY113|31-Oct -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.6862723465,0.8831280069,-0.0435 261292|C,-1.9947243738,0.1948330903,0.2744515697|C,-1.9936871831,-1.27 73801888,-0.1762819038|C,-0.6842787467,-1.9638395056,0.1417262742|C,0. 461761562,-1.2635028682,0.1677041858|C,0.4607493963,0.1843990032,-0.06 94756326|H,-2.8351605843,-1.8096249161,0.2827027295|H,-2.1605768536,0. 246926739,1.3643232455|H,-2.8369328204,0.7258978427,-0.1845515976|H,-0 .6849921269,1.9616966742,-0.1856063826|H,-0.6814894779,-3.0424055252,0 .2838051894|H,1.4128082235,-1.7603801349,0.3461568646|H,1.4111028242,0 .6826089624,-0.2479061175|H,-2.1594417727,-1.3297078199,-1.2661572954| 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 21:50:39 2017.