Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12716. 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 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CyclohexadieneDFT.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 -0.11365 1.42505 -0.06435 C 1.19525 0.73143 0.24006 C 1.19525 -0.73143 -0.24006 C -0.11366 -1.42505 0.06435 C -1.26018 -0.72617 0.10422 C -1.26017 0.72617 -0.10422 H -0.11566 2.50622 -0.18499 H 2.03715 1.27214 -0.2081 H 1.36087 -0.76184 -1.33078 H -0.11566 -2.50622 0.18499 H -2.2109 -1.2271 0.27278 H -2.2109 1.2271 -0.27278 H 1.36087 0.76184 1.33078 H 2.03715 -1.27214 0.2081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,7) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.5396 estimate D2E/DX2 ! ! R5 R(2,8) 1.0964 estimate D2E/DX2 ! ! R6 R(2,13) 1.1036 estimate D2E/DX2 ! ! R7 R(3,4) 1.5123 estimate D2E/DX2 ! ! R8 R(3,9) 1.1036 estimate D2E/DX2 ! ! R9 R(3,14) 1.0964 estimate D2E/DX2 ! ! R10 R(4,5) 1.3433 estimate D2E/DX2 ! ! R11 R(4,10) 1.0879 estimate D2E/DX2 ! ! R12 R(5,6) 1.4672 estimate D2E/DX2 ! ! R13 R(5,11) 1.0878 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4025 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.6683 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.8094 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.9015 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.8639 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.4318 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.945 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.5345 estimate D2E/DX2 ! ! A9 A(8,2,13) 105.9717 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.9015 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5345 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.945 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.4318 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.8639 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.9717 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.4025 estimate D2E/DX2 ! ! A17 A(3,4,10) 118.6683 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.8095 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.7145 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.7297 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.5456 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.7146 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.7297 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.5455 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 30.0986 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 153.2383 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -90.8224 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -153.8472 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -30.7075 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 85.2318 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.935 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 176.8858 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -177.9039 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.9169 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -42.2352 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 78.0444 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -165.8933 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -165.8934 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -45.6137 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 70.4485 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 78.0444 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -161.676 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -45.6137 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 30.0987 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -153.8472 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -90.8223 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 85.2318 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 153.2384 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -30.7076 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.9351 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 176.8858 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -177.9039 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.9171 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -13.8017 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 167.3521 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 167.3521 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -11.4941 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 -0.113654 1.425045 -0.064346 2 6 0 1.195252 0.731430 0.240062 3 6 0 1.195252 -0.731430 -0.240062 4 6 0 -0.113655 -1.425045 0.064347 5 6 0 -1.260175 -0.726173 0.104224 6 6 0 -1.260174 0.726173 -0.104224 7 1 0 -0.115655 2.506220 -0.184990 8 1 0 2.037151 1.272138 -0.208099 9 1 0 1.360866 -0.761842 -1.330784 10 1 0 -0.115655 -2.506220 0.184990 11 1 0 -2.210901 -1.227101 0.272784 12 1 0 -2.210901 1.227101 -0.272784 13 1 0 1.360866 0.761842 1.330784 14 1 0 2.037151 -1.272138 0.208099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512283 0.000000 3 C 2.528734 1.539636 0.000000 4 C 2.852994 2.528734 1.512284 0.000000 5 C 2.443494 2.858703 2.479452 1.343324 0.000000 6 C 1.343324 2.479451 2.858702 2.443494 1.467229 7 H 1.087887 2.247004 3.493406 3.939165 3.441211 8 H 2.161020 1.096361 2.173500 3.460490 3.868223 9 H 2.925842 2.173671 1.103643 2.135519 2.988373 10 H 3.939164 3.493406 2.247004 1.087887 2.117786 11 H 3.397938 3.929223 3.480026 2.116853 1.087760 12 H 2.116855 3.480026 3.929223 3.397937 2.204834 13 H 2.135518 1.103643 2.173671 2.925842 3.253997 14 H 3.460489 2.173500 1.096361 2.161021 3.343834 6 7 8 9 10 6 C 0.000000 7 H 2.117785 0.000000 8 H 3.343833 2.481545 0.000000 9 H 3.253996 3.764729 2.419681 0.000000 10 H 3.441211 5.026076 4.366358 2.742360 0.000000 11 H 2.204835 4.305496 4.952110 3.942768 2.456402 12 H 1.087761 2.456402 4.248783 4.222887 4.305496 13 H 2.988373 2.742360 1.756680 3.066848 3.764729 14 H 3.868222 4.366358 2.578093 1.756680 2.481545 11 12 13 14 11 H 0.000000 12 H 2.514111 0.000000 13 H 4.222887 3.942768 0.000000 14 H 4.248783 4.952110 2.419681 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 0.113637 1.425046 0.064346 2 6 0 -1.195261 0.731416 -0.240062 3 6 0 -1.195243 -0.731444 0.240062 4 6 0 0.113672 -1.425044 -0.064347 5 6 0 1.260184 -0.726158 -0.104224 6 6 0 1.260165 0.726188 0.104224 7 1 0 0.115625 2.506221 0.184990 8 1 0 -2.037166 1.272114 0.208099 9 1 0 -1.360857 -0.761858 1.330784 10 1 0 0.115685 -2.506219 -0.184990 11 1 0 2.210916 -1.227074 -0.272784 12 1 0 2.210886 1.227128 0.272784 13 1 0 -1.360875 0.761826 -1.330784 14 1 0 -2.037136 -1.272162 -0.208099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547807 5.0411858 2.6740708 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5616109419 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37452126. 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) = -233.430957959 A.U. after 12 cycles NFock= 12 Conv=0.25D-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) (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 -- -10.18547 -10.18526 -10.18172 -10.18172 -10.17910 Alpha occ. eigenvalues -- -10.17878 -0.83060 -0.73489 -0.73447 -0.61242 Alpha occ. eigenvalues -- -0.58207 -0.49965 -0.48202 -0.43666 -0.41465 Alpha occ. eigenvalues -- -0.40882 -0.38534 -0.36420 -0.32781 -0.31267 Alpha occ. eigenvalues -- -0.29979 -0.20602 Alpha virt. eigenvalues -- -0.01800 0.08631 0.09760 0.13977 0.14091 Alpha virt. eigenvalues -- 0.15340 0.16823 0.17356 0.19452 0.21179 Alpha virt. eigenvalues -- 0.23313 0.25530 0.26895 0.34021 0.40634 Alpha virt. eigenvalues -- 0.47880 0.48116 0.52932 0.55087 0.57760 Alpha virt. eigenvalues -- 0.58434 0.59685 0.60720 0.63614 0.63947 Alpha virt. eigenvalues -- 0.64059 0.65959 0.71852 0.72736 0.75979 Alpha virt. eigenvalues -- 0.81923 0.82960 0.83442 0.84776 0.85511 Alpha virt. eigenvalues -- 0.89160 0.89335 0.92857 0.92866 0.95998 Alpha virt. eigenvalues -- 1.05017 1.05033 1.06327 1.16359 1.24331 Alpha virt. eigenvalues -- 1.31128 1.33477 1.37086 1.40890 1.43111 Alpha virt. eigenvalues -- 1.48171 1.52343 1.65259 1.69640 1.76986 Alpha virt. eigenvalues -- 1.80133 1.83236 1.86622 1.87744 1.87930 Alpha virt. eigenvalues -- 1.90155 1.95427 1.99565 2.02449 2.02949 Alpha virt. eigenvalues -- 2.09083 2.12197 2.17006 2.18143 2.24895 Alpha virt. eigenvalues -- 2.32151 2.33176 2.34702 2.37982 2.39062 Alpha virt. eigenvalues -- 2.44430 2.45480 2.46445 2.47834 2.49265 Alpha virt. eigenvalues -- 2.53029 2.56169 2.59469 2.63422 2.66554 Alpha virt. eigenvalues -- 2.67175 2.70265 2.81807 2.82986 2.88385 Alpha virt. eigenvalues -- 2.89075 3.01353 3.02679 3.24815 3.25912 Alpha virt. eigenvalues -- 3.26857 3.27548 3.31417 3.42861 3.47905 Alpha virt. eigenvalues -- 3.52545 3.76778 4.15448 4.22609 4.31350 Alpha virt. eigenvalues -- 4.51346 4.52809 4.76300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900394 0.372266 -0.028985 -0.040223 -0.037119 0.657283 2 C 0.372266 4.929154 0.372958 -0.028985 -0.026162 -0.040172 3 C -0.028985 0.372958 4.929153 0.372266 -0.040172 -0.026162 4 C -0.040223 -0.028985 0.372266 4.900394 0.657283 -0.037119 5 C -0.037119 -0.026162 -0.040172 0.657283 4.784269 0.436784 6 C 0.657283 -0.040172 -0.026162 -0.037119 0.436784 4.784269 7 H 0.370875 -0.050033 0.003730 0.000341 0.005007 -0.033875 8 H -0.029537 0.372670 -0.032713 0.003845 0.000808 0.003409 9 H 0.001500 -0.036841 0.369780 -0.042141 -0.007223 0.003666 10 H 0.000341 0.003730 -0.050033 0.370875 -0.033875 0.005007 11 H 0.005873 -0.000061 0.006328 -0.048214 0.371698 -0.046319 12 H -0.048214 0.006328 -0.000061 0.005873 -0.046319 0.371698 13 H -0.042141 0.369780 -0.036841 0.001500 0.003666 -0.007223 14 H 0.003845 -0.032713 0.372670 -0.029537 0.003409 0.000808 7 8 9 10 11 12 1 C 0.370875 -0.029537 0.001500 0.000341 0.005873 -0.048214 2 C -0.050033 0.372670 -0.036841 0.003730 -0.000061 0.006328 3 C 0.003730 -0.032713 0.369780 -0.050033 0.006328 -0.000061 4 C 0.000341 0.003845 -0.042141 0.370875 -0.048214 0.005873 5 C 0.005007 0.000808 -0.007223 -0.033875 0.371698 -0.046319 6 C -0.033875 0.003409 0.003666 0.005007 -0.046319 0.371698 7 H 0.632995 -0.004954 0.000055 0.000013 -0.000174 -0.008702 8 H -0.004954 0.634483 -0.007833 -0.000151 0.000009 -0.000154 9 H 0.000055 -0.007833 0.636629 0.002477 -0.000176 0.000007 10 H 0.000013 -0.000151 0.002477 0.632995 -0.008702 -0.000174 11 H -0.000174 0.000009 -0.000176 -0.008702 0.646827 -0.005572 12 H -0.008702 -0.000154 0.000007 -0.000174 -0.005572 0.646827 13 H 0.002477 -0.037872 0.006881 0.000055 0.000007 -0.000176 14 H -0.000151 -0.000023 -0.037872 -0.004954 -0.000154 0.000009 13 14 1 C -0.042141 0.003845 2 C 0.369780 -0.032713 3 C -0.036841 0.372670 4 C 0.001500 -0.029537 5 C 0.003666 0.003409 6 C -0.007223 0.000808 7 H 0.002477 -0.000151 8 H -0.037872 -0.000023 9 H 0.006881 -0.037872 10 H 0.000055 -0.004954 11 H 0.000007 -0.000154 12 H -0.000176 0.000009 13 H 0.636629 -0.007833 14 H -0.007833 0.634483 Mulliken charges: 1 1 C -0.086157 2 C -0.211919 3 C -0.211919 4 C -0.086157 5 C -0.072054 6 C -0.072054 7 H 0.082396 8 H 0.098013 9 H 0.111090 10 H 0.082396 11 H 0.078631 12 H 0.078631 13 H 0.111090 14 H 0.098013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003761 2 C -0.002816 3 C -0.002816 4 C -0.003761 5 C 0.006577 6 C 0.006577 Electronic spatial extent (au): = 508.2714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3920 Y= 0.0000 Z= 0.0000 Tot= 0.3920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2652 YY= -34.6163 ZZ= -38.5329 XY= 0.0000 XZ= 0.0000 YZ= 0.3813 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5396 YY= 1.1885 ZZ= -2.7281 XY= 0.0000 XZ= 0.0000 YZ= 0.3813 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6339 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2382 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6390 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3429 YYYY= -296.1173 ZZZZ= -60.9358 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.0704 ZZZX= 0.0000 ZZZY= -1.8878 XXYY= -102.2613 XXZZ= -65.3427 YYZZ= -67.1693 XXYZ= 2.9455 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185616109419D+02 E-N=-9.769430133079D+02 KE= 2.310798617831D+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 0.000006422 0.000248881 0.000112417 2 6 0.000302615 0.000025965 -0.000026702 3 6 0.000302158 -0.000026081 0.000026878 4 6 0.000007053 -0.000248756 -0.000112769 5 6 -0.000119951 -0.000153823 0.000030387 6 6 -0.000120853 0.000154051 -0.000030384 7 1 -0.000063772 -0.000464932 0.000048039 8 1 -0.000450874 -0.000221094 0.000296545 9 1 -0.000156318 -0.000085841 0.000526301 10 1 -0.000063870 0.000464859 -0.000047961 11 1 0.000481983 0.000141504 -0.000047555 12 1 0.000482546 -0.000141632 0.000047614 13 1 -0.000156238 0.000085810 -0.000526280 14 1 -0.000450903 0.000221090 -0.000296530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526301 RMS 0.000251932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576093 RMS 0.000201724 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02323 0.03783 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09277 0.09403 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20495 Eigenvalues --- 0.20729 0.21999 0.27679 0.30025 0.30480 Eigenvalues --- 0.33282 0.33282 0.34088 0.34088 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35102 0.53424 Eigenvalues --- 0.55307 RFO step: Lambda=-9.28810078D-06 EMin= 5.63675444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094688 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 -0.00032 0.00000 -0.00105 -0.00105 2.85675 R2 2.53852 -0.00038 0.00000 -0.00069 -0.00069 2.53783 R3 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R4 2.90949 -0.00021 0.00000 -0.00067 -0.00067 2.90882 R5 2.07182 -0.00058 0.00000 -0.00169 -0.00169 2.07013 R6 2.08558 -0.00054 0.00000 -0.00163 -0.00163 2.08395 R7 2.85780 -0.00032 0.00000 -0.00105 -0.00105 2.85675 R8 2.08558 -0.00054 0.00000 -0.00163 -0.00163 2.08395 R9 2.07182 -0.00058 0.00000 -0.00169 -0.00169 2.07013 R10 2.53852 -0.00038 0.00000 -0.00069 -0.00069 2.53783 R11 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R12 2.77266 -0.00014 0.00000 -0.00039 -0.00039 2.77227 R13 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 R14 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 A1 2.10142 -0.00004 0.00000 -0.00020 -0.00020 2.10122 A2 2.07115 0.00009 0.00000 0.00053 0.00053 2.07169 A3 2.10852 -0.00005 0.00000 -0.00030 -0.00030 2.10822 A4 1.95305 0.00002 0.00000 0.00036 0.00036 1.95341 A5 1.93494 -0.00004 0.00000 -0.00003 -0.00003 1.93491 A6 1.89249 -0.00009 0.00000 -0.00138 -0.00138 1.89112 A7 1.91890 0.00007 0.00000 0.00086 0.00086 1.91976 A8 1.91174 0.00005 0.00000 0.00046 0.00046 1.91219 A9 1.84956 -0.00002 0.00000 -0.00032 -0.00032 1.84923 A10 1.95305 0.00003 0.00000 0.00036 0.00036 1.95341 A11 1.91174 0.00005 0.00000 0.00046 0.00046 1.91219 A12 1.91890 0.00007 0.00000 0.00086 0.00086 1.91976 A13 1.89249 -0.00009 0.00000 -0.00138 -0.00138 1.89112 A14 1.93494 -0.00004 0.00000 -0.00003 -0.00003 1.93491 A15 1.84956 -0.00002 0.00000 -0.00032 -0.00032 1.84923 A16 2.10142 -0.00004 0.00000 -0.00020 -0.00020 2.10122 A17 2.07115 0.00009 0.00000 0.00053 0.00053 2.07169 A18 2.10852 -0.00005 0.00000 -0.00030 -0.00030 2.10822 A19 2.10687 0.00003 0.00000 0.00011 0.00011 2.10698 A20 2.10713 -0.00012 0.00000 -0.00070 -0.00070 2.10643 A21 2.06901 0.00009 0.00000 0.00059 0.00059 2.06961 A22 2.10687 0.00003 0.00000 0.00011 0.00011 2.10698 A23 2.10713 -0.00012 0.00000 -0.00070 -0.00070 2.10643 A24 2.06901 0.00009 0.00000 0.00060 0.00060 2.06961 D1 0.52532 -0.00005 0.00000 -0.00080 -0.00080 0.52452 D2 2.67451 0.00003 0.00000 0.00054 0.00054 2.67505 D3 -1.58515 -0.00007 0.00000 -0.00067 -0.00067 -1.58582 D4 -2.68514 -0.00003 0.00000 -0.00037 -0.00037 -2.68551 D5 -0.53595 0.00005 0.00000 0.00097 0.00097 -0.53497 D6 1.48758 -0.00005 0.00000 -0.00024 -0.00024 1.48734 D7 -0.03377 0.00000 0.00000 0.00051 0.00051 -0.03326 D8 3.08724 0.00002 0.00000 0.00071 0.00071 3.08795 D9 -3.10501 -0.00002 0.00000 0.00004 0.00004 -3.10497 D10 0.01600 -0.00001 0.00000 0.00024 0.00024 0.01624 D11 -0.73714 0.00003 0.00000 0.00069 0.00069 -0.73645 D12 1.36213 -0.00003 0.00000 -0.00050 -0.00050 1.36163 D13 -2.89538 0.00002 0.00000 -0.00013 -0.00013 -2.89552 D14 -2.89539 0.00002 0.00000 -0.00013 -0.00013 -2.89552 D15 -0.79611 -0.00004 0.00000 -0.00133 -0.00133 -0.79744 D16 1.22956 0.00000 0.00000 -0.00096 -0.00096 1.22860 D17 1.36213 -0.00003 0.00000 -0.00050 -0.00050 1.36163 D18 -2.82178 -0.00008 0.00000 -0.00169 -0.00169 -2.82347 D19 -0.79611 -0.00004 0.00000 -0.00133 -0.00133 -0.79744 D20 0.52532 -0.00005 0.00000 -0.00080 -0.00080 0.52452 D21 -2.68514 -0.00003 0.00000 -0.00037 -0.00037 -2.68551 D22 -1.58515 -0.00007 0.00000 -0.00068 -0.00068 -1.58582 D23 1.48758 -0.00005 0.00000 -0.00024 -0.00024 1.48734 D24 2.67451 0.00003 0.00000 0.00054 0.00054 2.67505 D25 -0.53595 0.00005 0.00000 0.00097 0.00097 -0.53497 D26 -0.03377 0.00000 0.00000 0.00051 0.00051 -0.03326 D27 3.08724 0.00002 0.00000 0.00071 0.00071 3.08795 D28 -3.10501 -0.00002 0.00000 0.00004 0.00004 -3.10497 D29 0.01601 -0.00001 0.00000 0.00024 0.00024 0.01624 D30 -0.24088 0.00000 0.00000 -0.00037 -0.00037 -0.24125 D31 2.92085 -0.00001 0.00000 -0.00055 -0.00055 2.92030 D32 2.92084 -0.00001 0.00000 -0.00055 -0.00055 2.92030 D33 -0.20061 -0.00002 0.00000 -0.00073 -0.00073 -0.20134 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-4.644048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113397 1.424912 -0.064088 2 6 0 1.195017 0.731338 0.239774 3 6 0 1.195017 -0.731338 -0.239774 4 6 0 -0.113397 -1.424912 0.064088 5 6 0 -1.259505 -0.726076 0.104173 6 6 0 -1.259505 0.726076 -0.104172 7 1 0 -0.115855 2.505390 -0.184614 8 1 0 2.036253 1.272117 -0.207359 9 1 0 1.359608 -0.762533 -1.329757 10 1 0 -0.115855 -2.505390 0.184613 11 1 0 -2.209237 -1.227188 0.272985 12 1 0 -2.209237 1.227188 -0.272985 13 1 0 1.359608 0.762533 1.329757 14 1 0 2.036253 -1.272117 0.207359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511729 0.000000 3 C 2.528286 1.539282 0.000000 4 C 2.852705 2.528286 1.511729 0.000000 5 C 2.443077 2.857818 2.478508 1.342960 0.000000 6 C 1.342960 2.478508 2.857818 2.443077 1.467023 7 H 1.087182 2.246274 3.492540 3.938164 3.440015 8 H 2.159831 1.095467 2.173146 3.459573 3.866762 9 H 2.925162 2.173055 1.102781 2.133376 2.986174 10 H 3.938164 3.492540 2.246274 1.087182 2.116687 11 H 3.397028 3.927578 3.478179 2.115485 1.087015 12 H 2.115485 3.478179 3.927578 3.397028 2.204423 13 H 2.133376 1.102781 2.173055 2.925162 3.252348 14 H 3.459573 2.173146 1.095467 2.159831 3.342279 6 7 8 9 10 6 C 0.000000 7 H 2.116687 0.000000 8 H 3.342279 2.480534 0.000000 9 H 3.252348 3.763996 2.420212 0.000000 10 H 3.440016 5.024365 4.365177 2.740047 0.000000 11 H 2.204423 4.303926 4.949893 3.939713 2.454355 12 H 1.087015 2.454355 4.246235 4.220475 4.303926 13 H 2.986174 2.740047 1.755064 3.065752 3.763995 14 H 3.866762 4.365177 2.577812 1.755064 2.480534 11 12 13 14 11 H 0.000000 12 H 2.514367 0.000000 13 H 4.220475 3.939713 0.000000 14 H 4.246235 4.949893 2.420212 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 0.113555 1.424912 0.064089 2 6 0 -1.194859 0.731339 -0.239774 3 6 0 -1.194860 -0.731338 0.239774 4 6 0 0.113554 -1.424912 -0.064088 5 6 0 1.259662 -0.726077 -0.104172 6 6 0 1.259662 0.726076 0.104172 7 1 0 0.116013 2.505390 0.184614 8 1 0 -2.036096 1.272117 0.207359 9 1 0 -1.359451 -0.762532 1.329757 10 1 0 0.116011 -2.505390 -0.184613 11 1 0 2.209394 -1.227189 -0.272985 12 1 0 2.209395 1.227187 0.272985 13 1 0 -1.359450 0.762533 -1.329757 14 1 0 -2.036096 -1.272116 -0.207359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564079 5.0459256 2.6755598 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6380018348 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CyclohexadieneDFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962439 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053067 0.000021459 -0.000013721 2 6 0.000038400 -0.000082376 -0.000016566 3 6 0.000038274 0.000082363 0.000016580 4 6 0.000053142 -0.000021408 0.000013748 5 6 -0.000082832 0.000053626 -0.000002635 6 6 -0.000082935 -0.000053696 0.000002643 7 1 -0.000017633 0.000010181 -0.000000681 8 1 0.000004833 -0.000006812 0.000005474 9 1 0.000011912 -0.000001072 -0.000016867 10 1 -0.000017695 -0.000010173 0.000000683 11 1 -0.000007642 -0.000025169 -0.000004050 12 1 -0.000007614 0.000025181 0.000004034 13 1 0.000011875 0.000001079 0.000016843 14 1 0.000004849 0.000006815 -0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082935 RMS 0.000033384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085599 RMS 0.000022369 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.64D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 5.0454D-01 2.0627D-02 Trust test= 9.65D-01 RLast= 6.88D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00564 0.01174 0.01339 0.01546 0.01955 Eigenvalues --- 0.01987 0.02322 0.03779 0.04056 0.05440 Eigenvalues --- 0.05902 0.09178 0.09284 0.09425 0.12013 Eigenvalues --- 0.15682 0.15958 0.15972 0.15998 0.20496 Eigenvalues --- 0.20828 0.21999 0.27229 0.30025 0.30753 Eigenvalues --- 0.33282 0.33536 0.33978 0.34088 0.35053 Eigenvalues --- 0.35058 0.35073 0.35099 0.35561 0.53424 Eigenvalues --- 0.56986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.06629770D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96551 0.03449 Iteration 1 RMS(Cart)= 0.00015098 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00006 0.00004 0.00013 0.00016 2.85692 R2 2.53783 0.00009 0.00002 0.00012 0.00014 2.53797 R3 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R4 2.90882 -0.00007 0.00002 -0.00029 -0.00027 2.90855 R5 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 R6 2.08395 0.00002 0.00006 -0.00002 0.00003 2.08399 R7 2.85675 0.00006 0.00004 0.00013 0.00016 2.85692 R8 2.08395 0.00002 0.00006 -0.00002 0.00003 2.08399 R9 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 R10 2.53783 0.00009 0.00002 0.00012 0.00014 2.53797 R11 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R12 2.77227 -0.00001 0.00001 -0.00004 -0.00003 2.77224 R13 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 R14 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 A1 2.10122 0.00003 0.00001 0.00012 0.00013 2.10135 A2 2.07169 0.00001 -0.00002 0.00006 0.00004 2.07173 A3 2.10822 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A4 1.95341 0.00000 -0.00001 -0.00002 -0.00003 1.95338 A5 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A6 1.89112 0.00000 0.00005 0.00000 0.00005 1.89117 A7 1.91976 -0.00001 -0.00003 -0.00002 -0.00005 1.91971 A8 1.91219 0.00001 -0.00002 0.00004 0.00003 1.91222 A9 1.84923 0.00000 0.00001 -0.00007 -0.00006 1.84917 A10 1.95341 0.00000 -0.00001 -0.00002 -0.00003 1.95338 A11 1.91219 0.00001 -0.00002 0.00004 0.00003 1.91222 A12 1.91976 -0.00001 -0.00003 -0.00002 -0.00005 1.91971 A13 1.89112 0.00000 0.00005 0.00000 0.00005 1.89117 A14 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A15 1.84923 0.00000 0.00001 -0.00007 -0.00006 1.84917 A16 2.10122 0.00003 0.00001 0.00012 0.00013 2.10135 A17 2.07169 0.00001 -0.00002 0.00006 0.00005 2.07173 A18 2.10822 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A19 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A20 2.10643 -0.00001 0.00002 -0.00010 -0.00008 2.10635 A21 2.06961 0.00003 -0.00002 0.00018 0.00016 2.06976 A22 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A23 2.10643 -0.00001 0.00002 -0.00010 -0.00008 2.10635 A24 2.06961 0.00003 -0.00002 0.00018 0.00016 2.06976 D1 0.52452 0.00001 0.00003 0.00007 0.00009 0.52461 D2 2.67505 0.00000 -0.00002 0.00008 0.00006 2.67511 D3 -1.58582 0.00000 0.00002 0.00002 0.00004 -1.58578 D4 -2.68551 0.00001 0.00001 -0.00009 -0.00008 -2.68559 D5 -0.53497 0.00000 -0.00003 -0.00008 -0.00012 -0.53509 D6 1.48734 0.00000 0.00001 -0.00014 -0.00013 1.48721 D7 -0.03326 0.00000 -0.00002 -0.00021 -0.00023 -0.03349 D8 3.08795 0.00000 -0.00002 -0.00015 -0.00017 3.08778 D9 -3.10497 0.00000 0.00000 -0.00006 -0.00006 -3.10503 D10 0.01624 0.00000 -0.00001 0.00000 0.00000 0.01624 D11 -0.73645 0.00000 -0.00002 0.00009 0.00006 -0.73639 D12 1.36163 0.00001 0.00002 0.00011 0.00013 1.36176 D13 -2.89552 0.00000 0.00000 0.00004 0.00004 -2.89548 D14 -2.89552 0.00000 0.00000 0.00004 0.00004 -2.89548 D15 -0.79744 0.00000 0.00005 0.00006 0.00010 -0.79733 D16 1.22860 0.00000 0.00003 -0.00002 0.00002 1.22861 D17 1.36163 0.00001 0.00002 0.00011 0.00013 1.36176 D18 -2.82347 0.00001 0.00006 0.00013 0.00019 -2.82328 D19 -0.79744 0.00000 0.00005 0.00006 0.00010 -0.79733 D20 0.52452 0.00001 0.00003 0.00007 0.00009 0.52461 D21 -2.68551 0.00001 0.00001 -0.00009 -0.00008 -2.68559 D22 -1.58582 0.00000 0.00002 0.00002 0.00004 -1.58578 D23 1.48734 0.00000 0.00001 -0.00014 -0.00013 1.48721 D24 2.67505 0.00000 -0.00002 0.00008 0.00006 2.67511 D25 -0.53497 0.00000 -0.00003 -0.00008 -0.00012 -0.53509 D26 -0.03326 0.00000 -0.00002 -0.00021 -0.00023 -0.03349 D27 3.08795 0.00000 -0.00002 -0.00015 -0.00017 3.08778 D28 -3.10497 0.00000 0.00000 -0.00006 -0.00006 -3.10503 D29 0.01624 0.00000 -0.00001 0.00000 0.00000 0.01624 D30 -0.24125 0.00001 0.00001 0.00033 0.00035 -0.24091 D31 2.92030 0.00001 0.00002 0.00028 0.00030 2.92059 D32 2.92030 0.00001 0.00002 0.00028 0.00030 2.92059 D33 -0.20134 0.00001 0.00003 0.00022 0.00025 -0.20109 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.818869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5393 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5117 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.1028 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,5) 1.343 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.467 -DE/DX = 0.0 ! ! R13 R(5,11) 1.087 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.391 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6989 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9219 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.862 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.353 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9941 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5606 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9219 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5606 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9941 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.353 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.862 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9532 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.391 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6988 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7209 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.6894 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5797 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7209 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6894 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0528 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2693 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.861 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8682 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.6518 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.218 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9057 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.9266 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9018 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9305 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1955 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0158 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.9011 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.9011 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6898 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.3934 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0158 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.7729 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.6897 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0528 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8682 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.861 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.218 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2692 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.6518 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9057 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.9267 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9018 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9305 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.8228 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3206 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3206 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113397 1.424912 -0.064088 2 6 0 1.195017 0.731338 0.239774 3 6 0 1.195017 -0.731338 -0.239774 4 6 0 -0.113397 -1.424912 0.064088 5 6 0 -1.259505 -0.726076 0.104173 6 6 0 -1.259505 0.726076 -0.104172 7 1 0 -0.115855 2.505390 -0.184614 8 1 0 2.036253 1.272117 -0.207359 9 1 0 1.359608 -0.762533 -1.329757 10 1 0 -0.115855 -2.505390 0.184613 11 1 0 -2.209237 -1.227188 0.272985 12 1 0 -2.209237 1.227188 -0.272985 13 1 0 1.359608 0.762533 1.329757 14 1 0 2.036253 -1.272117 0.207359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511729 0.000000 3 C 2.528286 1.539282 0.000000 4 C 2.852705 2.528286 1.511729 0.000000 5 C 2.443077 2.857818 2.478508 1.342960 0.000000 6 C 1.342960 2.478508 2.857818 2.443077 1.467023 7 H 1.087182 2.246274 3.492540 3.938164 3.440015 8 H 2.159831 1.095467 2.173146 3.459573 3.866762 9 H 2.925162 2.173055 1.102781 2.133376 2.986174 10 H 3.938164 3.492540 2.246274 1.087182 2.116687 11 H 3.397028 3.927578 3.478179 2.115485 1.087015 12 H 2.115485 3.478179 3.927578 3.397028 2.204423 13 H 2.133376 1.102781 2.173055 2.925162 3.252348 14 H 3.459573 2.173146 1.095467 2.159831 3.342279 6 7 8 9 10 6 C 0.000000 7 H 2.116687 0.000000 8 H 3.342279 2.480534 0.000000 9 H 3.252348 3.763996 2.420212 0.000000 10 H 3.440016 5.024365 4.365177 2.740047 0.000000 11 H 2.204423 4.303926 4.949893 3.939713 2.454355 12 H 1.087015 2.454355 4.246235 4.220475 4.303926 13 H 2.986174 2.740047 1.755064 3.065752 3.763995 14 H 3.866762 4.365177 2.577812 1.755064 2.480534 11 12 13 14 11 H 0.000000 12 H 2.514367 0.000000 13 H 4.220475 3.939713 0.000000 14 H 4.246235 4.949893 2.420212 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 0.113555 1.424912 0.064089 2 6 0 -1.194859 0.731339 -0.239774 3 6 0 -1.194860 -0.731338 0.239774 4 6 0 0.113554 -1.424912 -0.064088 5 6 0 1.259662 -0.726077 -0.104172 6 6 0 1.259662 0.726076 0.104172 7 1 0 0.116013 2.505390 0.184614 8 1 0 -2.036096 1.272117 0.207359 9 1 0 -1.359451 -0.762532 1.329757 10 1 0 0.116011 -2.505390 -0.184613 11 1 0 2.209394 -1.227189 -0.272985 12 1 0 2.209395 1.227187 0.272985 13 1 0 -1.359450 0.762533 -1.329757 14 1 0 -2.036096 -1.272116 -0.207359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564079 5.0459256 2.6755598 ********************************************************************** 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) (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 -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41469 Alpha occ. eigenvalues -- -0.40895 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14113 Alpha virt. eigenvalues -- 0.15358 0.16850 0.17368 0.19481 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25558 0.26916 0.34034 0.40652 Alpha virt. eigenvalues -- 0.47906 0.48110 0.52932 0.55095 0.57774 Alpha virt. eigenvalues -- 0.58450 0.59688 0.60725 0.63630 0.63946 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71866 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81957 0.83004 0.83471 0.84811 0.85549 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92920 0.96017 Alpha virt. eigenvalues -- 1.05021 1.05067 1.06342 1.16373 1.24387 Alpha virt. eigenvalues -- 1.31160 1.33501 1.37078 1.40889 1.43133 Alpha virt. eigenvalues -- 1.48100 1.52359 1.65274 1.69655 1.77017 Alpha virt. eigenvalues -- 1.80171 1.83316 1.86669 1.87811 1.88019 Alpha virt. eigenvalues -- 1.90220 1.95501 1.99594 2.02498 2.03019 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33288 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44507 2.45564 2.46531 2.47868 2.49269 Alpha virt. eigenvalues -- 2.53066 2.56230 2.59549 2.63513 2.66716 Alpha virt. eigenvalues -- 2.67309 2.70344 2.81994 2.83176 2.88520 Alpha virt. eigenvalues -- 2.89213 3.01504 3.02786 3.25008 3.26122 Alpha virt. eigenvalues -- 3.27041 3.27708 3.31621 3.43024 3.48093 Alpha virt. eigenvalues -- 3.52709 3.76969 4.15478 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51374 4.52834 4.76393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900154 0.372380 -0.028924 -0.040292 -0.037084 0.657521 2 C 0.372380 4.928668 0.373218 -0.028924 -0.026232 -0.040216 3 C -0.028924 0.373218 4.928668 0.372380 -0.040216 -0.026232 4 C -0.040292 -0.028924 0.372380 4.900154 0.657521 -0.037084 5 C -0.037084 -0.026232 -0.040216 0.657521 4.783942 0.436891 6 C 0.657521 -0.040216 -0.026232 -0.037084 0.436891 4.783942 7 H 0.370966 -0.050095 0.003736 0.000342 0.005021 -0.033906 8 H -0.029560 0.372797 -0.032684 0.003845 0.000813 0.003420 9 H 0.001485 -0.036826 0.369888 -0.042280 -0.007260 0.003682 10 H 0.000342 0.003736 -0.050095 0.370966 -0.033906 0.005021 11 H 0.005889 -0.000062 0.006359 -0.048323 0.371806 -0.046380 12 H -0.048323 0.006359 -0.000062 0.005889 -0.046380 0.371806 13 H -0.042280 0.369888 -0.036826 0.001485 0.003682 -0.007260 14 H 0.003845 -0.032684 0.372797 -0.029560 0.003420 0.000813 7 8 9 10 11 12 1 C 0.370966 -0.029560 0.001485 0.000342 0.005889 -0.048323 2 C -0.050095 0.372797 -0.036826 0.003736 -0.000062 0.006359 3 C 0.003736 -0.032684 0.369888 -0.050095 0.006359 -0.000062 4 C 0.000342 0.003845 -0.042280 0.370966 -0.048323 0.005889 5 C 0.005021 0.000813 -0.007260 -0.033906 0.371806 -0.046380 6 C -0.033906 0.003420 0.003682 0.005021 -0.046380 0.371806 7 H 0.633079 -0.004968 0.000056 0.000013 -0.000175 -0.008746 8 H -0.004968 0.634357 -0.007828 -0.000151 0.000009 -0.000155 9 H 0.000056 -0.007828 0.636605 0.002493 -0.000177 0.000007 10 H 0.000013 -0.000151 0.002493 0.633079 -0.008745 -0.000175 11 H -0.000175 0.000009 -0.000177 -0.008745 0.647007 -0.005581 12 H -0.008746 -0.000155 0.000007 -0.000175 -0.005581 0.647007 13 H 0.002493 -0.037949 0.006897 0.000056 0.000007 -0.000177 14 H -0.000151 -0.000024 -0.037949 -0.004968 -0.000155 0.000009 13 14 1 C -0.042280 0.003845 2 C 0.369888 -0.032684 3 C -0.036826 0.372797 4 C 0.001485 -0.029560 5 C 0.003682 0.003420 6 C -0.007260 0.000813 7 H 0.002493 -0.000151 8 H -0.037949 -0.000024 9 H 0.006897 -0.037949 10 H 0.000056 -0.004968 11 H 0.000007 -0.000155 12 H -0.000177 0.000009 13 H 0.636605 -0.007828 14 H -0.007828 0.634357 Mulliken charges: 1 1 C -0.086120 2 C -0.212006 3 C -0.212006 4 C -0.086120 5 C -0.072018 6 C -0.072018 7 H 0.082334 8 H 0.098079 9 H 0.111209 10 H 0.082334 11 H 0.078522 12 H 0.078522 13 H 0.111209 14 H 0.098079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003786 2 C -0.002718 3 C -0.002718 4 C -0.003786 5 C 0.006504 6 C 0.006504 Electronic spatial extent (au): = 507.9781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2673 YY= -34.6048 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6079 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2434 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6332 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0727 YYYY= -295.9850 ZZZZ= -60.8782 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0694 ZZZX= 0.0000 ZZZY= -1.8726 XXYY= -102.1681 XXZZ= -65.2800 YYZZ= -67.1241 XXYZ= 2.9438 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186380018348D+02 E-N=-9.771066891027D+02 KE= 2.310933578097D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d,p)|C6H8|JDN15|06-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.1133969237,1.4249121493,-0.06 40884858|C,1.1950168168,0.7313383867,0.239773802|C,1.195016817,-0.7313 384463,-0.2397736809|C,-0.113397182,-1.4249121278,0.0640883594|C,-1.25 9504959,-0.7260762496,0.1041725274|C,-1.2595047761,0.7260764692,-0.104 1724082|H,-0.1158549472,2.5053899311,-0.1846136061|H,2.0362533012,1.27 21166099,-0.2073585454|H,1.3596076389,-0.7625328942,-1.3297567206|H,-0 .1158547236,-2.5053899244,0.1846134568|H,-2.2092369354,-1.2271876442,0 .2729853263|H,-2.2092368291,1.2271878943,-0.272984861|H,1.3596076946,0 .7625326977,1.3297568898|H,2.0362530077,-1.2721168518,0.2073589463||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-233.4309624|RMSD=1.636e-009|RMSF= 3.338e-005|Dipole=0.1548481,0.,0.0000001|Quadrupole=1.1388564,0.887931 8,-2.0267882,-0.0000009,-0.0000001,-0.2812124|PG=C01 [X(C6H8)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 14:27:23 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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\jdn15\Desktop\Gauss\EX2\CyclohexadieneDFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1133969237,1.4249121493,-0.0640884858 C,0,1.1950168168,0.7313383867,0.239773802 C,0,1.195016817,-0.7313384463,-0.2397736809 C,0,-0.113397182,-1.4249121278,0.0640883594 C,0,-1.259504959,-0.7260762496,0.1041725274 C,0,-1.2595047761,0.7260764692,-0.1041724082 H,0,-0.1158549472,2.5053899311,-0.1846136061 H,0,2.0362533012,1.2721166099,-0.2073585454 H,0,1.3596076389,-0.7625328942,-1.3297567206 H,0,-0.1158547236,-2.5053899244,0.1846134568 H,0,-2.2092369354,-1.2271876442,0.2729853263 H,0,-2.2092368291,1.2271878943,-0.272984861 H,0,1.3596076946,0.7625326977,1.3297568898 H,0,2.0362530077,-1.2721168518,0.2073589463 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5393 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1028 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5117 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1028 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.343 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.467 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.087 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.391 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6989 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9219 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.862 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.353 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9941 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5606 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9532 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9219 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5606 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9941 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.353 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.862 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.9532 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.391 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6988 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.792 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7209 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.6894 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5797 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7209 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.6894 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5797 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2693 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.861 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8682 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.6518 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.218 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9057 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.9266 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9018 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.9305 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.1955 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0158 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.9011 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.9011 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.6898 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.3934 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.0158 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.7729 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.6897 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0528 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8682 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.861 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.218 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.2692 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.6518 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9057 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.9267 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.9018 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.9305 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.8228 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3206 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3206 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.536 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 -0.113397 1.424912 -0.064088 2 6 0 1.195017 0.731338 0.239774 3 6 0 1.195017 -0.731338 -0.239774 4 6 0 -0.113397 -1.424912 0.064088 5 6 0 -1.259505 -0.726076 0.104173 6 6 0 -1.259505 0.726076 -0.104172 7 1 0 -0.115855 2.505390 -0.184614 8 1 0 2.036253 1.272117 -0.207359 9 1 0 1.359608 -0.762533 -1.329757 10 1 0 -0.115855 -2.505390 0.184613 11 1 0 -2.209237 -1.227188 0.272985 12 1 0 -2.209237 1.227188 -0.272985 13 1 0 1.359608 0.762533 1.329757 14 1 0 2.036253 -1.272117 0.207359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511729 0.000000 3 C 2.528286 1.539282 0.000000 4 C 2.852705 2.528286 1.511729 0.000000 5 C 2.443077 2.857818 2.478508 1.342960 0.000000 6 C 1.342960 2.478508 2.857818 2.443077 1.467023 7 H 1.087182 2.246274 3.492540 3.938164 3.440015 8 H 2.159831 1.095467 2.173146 3.459573 3.866762 9 H 2.925162 2.173055 1.102781 2.133376 2.986174 10 H 3.938164 3.492540 2.246274 1.087182 2.116687 11 H 3.397028 3.927578 3.478179 2.115485 1.087015 12 H 2.115485 3.478179 3.927578 3.397028 2.204423 13 H 2.133376 1.102781 2.173055 2.925162 3.252348 14 H 3.459573 2.173146 1.095467 2.159831 3.342279 6 7 8 9 10 6 C 0.000000 7 H 2.116687 0.000000 8 H 3.342279 2.480534 0.000000 9 H 3.252348 3.763996 2.420212 0.000000 10 H 3.440016 5.024365 4.365177 2.740047 0.000000 11 H 2.204423 4.303926 4.949893 3.939713 2.454355 12 H 1.087015 2.454355 4.246235 4.220475 4.303926 13 H 2.986174 2.740047 1.755064 3.065752 3.763995 14 H 3.866762 4.365177 2.577812 1.755064 2.480534 11 12 13 14 11 H 0.000000 12 H 2.514367 0.000000 13 H 4.220475 3.939713 0.000000 14 H 4.246235 4.949893 2.420212 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 0.113555 1.424912 0.064089 2 6 0 -1.194859 0.731339 -0.239774 3 6 0 -1.194860 -0.731338 0.239774 4 6 0 0.113554 -1.424912 -0.064088 5 6 0 1.259662 -0.726077 -0.104172 6 6 0 1.259662 0.726076 0.104172 7 1 0 0.116013 2.505390 0.184614 8 1 0 -2.036096 1.272117 0.207359 9 1 0 -1.359451 -0.762532 1.329757 10 1 0 0.116011 -2.505390 -0.184613 11 1 0 2.209394 -1.227189 -0.272985 12 1 0 2.209395 1.227187 0.272985 13 1 0 -1.359450 0.762533 -1.329757 14 1 0 -2.036096 -1.272116 -0.207359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564079 5.0459256 2.6755598 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6380018348 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\CyclohexadieneDFT.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=37452126. 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) = -233.430962439 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.96D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.91D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.24D-13 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.27 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) (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 -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41469 Alpha occ. eigenvalues -- -0.40895 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29978 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14113 Alpha virt. eigenvalues -- 0.15358 0.16850 0.17368 0.19481 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25558 0.26916 0.34034 0.40652 Alpha virt. eigenvalues -- 0.47906 0.48110 0.52932 0.55095 0.57774 Alpha virt. eigenvalues -- 0.58450 0.59688 0.60725 0.63630 0.63946 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71866 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81957 0.83004 0.83471 0.84811 0.85549 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92920 0.96017 Alpha virt. eigenvalues -- 1.05021 1.05067 1.06342 1.16373 1.24387 Alpha virt. eigenvalues -- 1.31160 1.33501 1.37078 1.40889 1.43133 Alpha virt. eigenvalues -- 1.48100 1.52359 1.65274 1.69655 1.77017 Alpha virt. eigenvalues -- 1.80171 1.83316 1.86669 1.87811 1.88019 Alpha virt. eigenvalues -- 1.90220 1.95501 1.99594 2.02498 2.03019 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33288 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44507 2.45564 2.46531 2.47868 2.49269 Alpha virt. eigenvalues -- 2.53066 2.56230 2.59549 2.63513 2.66716 Alpha virt. eigenvalues -- 2.67309 2.70344 2.81994 2.83176 2.88520 Alpha virt. eigenvalues -- 2.89213 3.01504 3.02786 3.25008 3.26122 Alpha virt. eigenvalues -- 3.27041 3.27708 3.31621 3.43024 3.48093 Alpha virt. eigenvalues -- 3.52709 3.76969 4.15478 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51374 4.52834 4.76393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900154 0.372380 -0.028924 -0.040292 -0.037084 0.657521 2 C 0.372380 4.928668 0.373218 -0.028924 -0.026232 -0.040216 3 C -0.028924 0.373218 4.928668 0.372380 -0.040216 -0.026232 4 C -0.040292 -0.028924 0.372380 4.900154 0.657521 -0.037084 5 C -0.037084 -0.026232 -0.040216 0.657521 4.783942 0.436891 6 C 0.657521 -0.040216 -0.026232 -0.037084 0.436891 4.783942 7 H 0.370966 -0.050095 0.003736 0.000342 0.005021 -0.033906 8 H -0.029560 0.372797 -0.032684 0.003845 0.000813 0.003420 9 H 0.001485 -0.036826 0.369888 -0.042280 -0.007260 0.003682 10 H 0.000342 0.003736 -0.050095 0.370966 -0.033906 0.005021 11 H 0.005889 -0.000062 0.006359 -0.048323 0.371806 -0.046380 12 H -0.048323 0.006359 -0.000062 0.005889 -0.046380 0.371806 13 H -0.042280 0.369888 -0.036826 0.001485 0.003682 -0.007260 14 H 0.003845 -0.032684 0.372797 -0.029560 0.003420 0.000813 7 8 9 10 11 12 1 C 0.370966 -0.029560 0.001485 0.000342 0.005889 -0.048323 2 C -0.050095 0.372797 -0.036826 0.003736 -0.000062 0.006359 3 C 0.003736 -0.032684 0.369888 -0.050095 0.006359 -0.000062 4 C 0.000342 0.003845 -0.042280 0.370966 -0.048323 0.005889 5 C 0.005021 0.000813 -0.007260 -0.033906 0.371806 -0.046380 6 C -0.033906 0.003420 0.003682 0.005021 -0.046380 0.371806 7 H 0.633079 -0.004968 0.000056 0.000013 -0.000175 -0.008746 8 H -0.004968 0.634357 -0.007828 -0.000151 0.000009 -0.000155 9 H 0.000056 -0.007828 0.636605 0.002493 -0.000177 0.000007 10 H 0.000013 -0.000151 0.002493 0.633079 -0.008745 -0.000175 11 H -0.000175 0.000009 -0.000177 -0.008745 0.647007 -0.005581 12 H -0.008746 -0.000155 0.000007 -0.000175 -0.005581 0.647007 13 H 0.002493 -0.037949 0.006897 0.000056 0.000007 -0.000177 14 H -0.000151 -0.000024 -0.037949 -0.004968 -0.000155 0.000009 13 14 1 C -0.042280 0.003845 2 C 0.369888 -0.032684 3 C -0.036826 0.372797 4 C 0.001485 -0.029560 5 C 0.003682 0.003420 6 C -0.007260 0.000813 7 H 0.002493 -0.000151 8 H -0.037949 -0.000024 9 H 0.006897 -0.037949 10 H 0.000056 -0.004968 11 H 0.000007 -0.000155 12 H -0.000177 0.000009 13 H 0.636605 -0.007828 14 H -0.007828 0.634357 Mulliken charges: 1 1 C -0.086120 2 C -0.212006 3 C -0.212006 4 C -0.086120 5 C -0.072018 6 C -0.072018 7 H 0.082334 8 H 0.098079 9 H 0.111209 10 H 0.082334 11 H 0.078522 12 H 0.078522 13 H 0.111209 14 H 0.098079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003786 2 C -0.002718 3 C -0.002718 4 C -0.003786 5 C 0.006504 6 C 0.006504 APT charges: 1 1 C -0.030790 2 C 0.100434 3 C 0.100434 4 C -0.030790 5 C -0.000909 6 C -0.000909 7 H -0.000650 8 H -0.029305 9 H -0.041704 10 H -0.000650 11 H 0.002923 12 H 0.002923 13 H -0.041704 14 H -0.029305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031440 2 C 0.029426 3 C 0.029426 4 C -0.031440 5 C 0.002014 6 C 0.002014 Electronic spatial extent (au): = 507.9781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2673 YY= -34.6048 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6079 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2434 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6332 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0727 YYYY= -295.9850 ZZZZ= -60.8782 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0694 ZZZX= 0.0000 ZZZY= -1.8726 XXYY= -102.1681 XXZZ= -65.2800 YYZZ= -67.1241 XXYZ= 2.9438 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186380018348D+02 E-N=-9.771066890111D+02 KE= 2.310933577714D+02 Exact polarizability: 69.787 0.000 69.791 0.000 1.553 35.245 Approx polarizability: 106.306 0.000 106.637 0.000 2.367 52.209 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 --- -14.0667 -8.1006 -7.7799 -0.0002 0.0007 0.0012 Low frequencies --- 188.7672 300.2674 479.9408 Diagonal vibrational polarizability: 0.9982051 1.1353609 3.8314776 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 -- 188.7672 300.2671 479.9408 Red. masses -- 1.7759 2.2019 2.7121 Frc consts -- 0.0373 0.1170 0.3681 IR Inten -- 0.5522 0.7602 5.0681 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 0.10 0.04 6 6 0.02 0.01 -0.09 0.02 0.03 -0.13 0.11 0.10 0.04 7 1 0.06 0.02 -0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 8 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 9 1 -0.29 -0.29 -0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 10 1 0.06 -0.02 0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 11 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 12 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 13 1 -0.29 0.29 0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 14 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3609 572.1118 674.3372 Red. masses -- 2.1477 5.4068 1.2855 Frc consts -- 0.3413 1.0427 0.3444 IR Inten -- 0.2293 0.1712 49.2700 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 0.01 -0.01 0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.13 0.05 0.23 0.03 -0.20 0.03 -0.13 0.01 -0.16 9 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 -0.19 0.01 -0.03 10 1 0.01 0.01 -0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 11 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 12 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 13 1 -0.31 0.07 0.04 0.18 0.07 0.03 0.19 0.01 -0.03 14 1 0.13 -0.05 -0.23 0.03 0.20 -0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 761.6283 781.7391 856.6370 Red. masses -- 1.6512 1.4972 3.3184 Frc consts -- 0.5643 0.5391 1.4347 IR Inten -- 8.4106 0.7321 0.5897 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 0.12 -0.08 0.02 0.04 6 6 -0.09 -0.06 -0.02 0.01 0.04 -0.12 -0.08 -0.02 -0.04 7 1 0.06 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 8 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 9 1 -0.22 -0.42 0.04 -0.11 0.00 0.01 -0.05 0.04 -0.10 10 1 -0.06 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 11 1 0.13 -0.06 0.24 -0.02 0.03 -0.26 -0.14 -0.05 -0.05 12 1 -0.13 -0.06 0.24 -0.02 -0.03 0.26 -0.14 0.05 0.05 13 1 0.22 -0.42 0.04 -0.11 0.00 -0.01 -0.05 -0.04 0.10 14 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 935.6300 969.1831 973.9460 Red. masses -- 2.2531 2.7498 1.3338 Frc consts -- 1.1621 1.5218 0.7454 IR Inten -- 5.5493 0.6702 2.2043 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 -0.04 -0.07 2 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 -0.03 0.02 0.00 3 6 0.15 -0.05 -0.03 0.03 -0.08 0.04 0.03 0.02 0.00 4 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.04 -0.07 5 6 -0.05 -0.04 0.01 -0.12 0.20 0.06 -0.03 0.01 0.08 6 6 0.05 -0.04 0.01 -0.12 -0.20 -0.06 0.03 0.01 0.08 7 1 0.23 0.15 0.04 0.42 -0.11 0.11 -0.06 -0.09 0.43 8 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.02 0.08 -0.05 9 1 0.14 -0.16 -0.03 0.05 -0.12 0.04 0.02 -0.09 -0.01 10 1 -0.23 0.15 0.04 0.42 0.11 -0.11 0.06 -0.09 0.43 11 1 -0.18 -0.24 -0.07 -0.04 0.38 0.05 -0.07 0.12 -0.50 12 1 0.18 -0.24 -0.07 -0.04 -0.38 -0.05 0.07 0.12 -0.50 13 1 -0.14 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.09 -0.01 14 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 0.02 0.08 -0.05 13 14 15 A A A Frequencies -- 990.5593 1009.9726 1045.8348 Red. masses -- 1.2498 3.1860 2.0090 Frc consts -- 0.7225 1.9147 1.2947 IR Inten -- 0.0308 2.5933 1.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.02 -0.11 2 6 0.00 0.02 0.01 0.16 -0.09 -0.03 -0.02 0.00 0.18 3 6 0.00 -0.02 -0.01 -0.16 -0.09 -0.03 -0.02 0.00 -0.18 4 6 -0.02 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.02 0.11 5 6 0.01 -0.02 0.08 0.16 -0.09 0.02 -0.01 0.02 -0.01 6 6 0.01 0.02 -0.08 -0.16 -0.09 0.02 -0.01 -0.02 0.01 7 1 0.04 0.04 -0.39 0.00 0.14 0.23 0.01 -0.05 0.16 8 1 -0.01 0.03 -0.03 0.25 -0.18 0.25 -0.27 -0.01 -0.29 9 1 0.07 -0.04 0.00 0.09 0.20 0.02 0.48 0.11 -0.09 10 1 0.04 -0.04 0.39 0.00 0.14 0.23 0.01 0.05 -0.16 11 1 -0.07 0.05 -0.57 0.13 -0.03 -0.33 -0.04 0.00 -0.12 12 1 -0.07 -0.05 0.57 -0.13 -0.03 -0.33 -0.04 0.00 0.12 13 1 0.07 0.04 0.00 -0.09 0.20 0.02 0.48 -0.11 0.09 14 1 -0.01 -0.03 0.03 -0.25 -0.18 0.25 -0.27 0.01 0.29 16 17 18 A A A Frequencies -- 1073.6969 1176.8734 1191.6796 Red. masses -- 1.6883 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9535 IR Inten -- 2.0852 0.0228 4.2564 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 2 6 -0.06 -0.13 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 3 6 -0.06 0.13 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 4 6 0.05 -0.04 -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 0.17 0.05 -0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 8 1 -0.19 -0.38 0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 9 1 -0.19 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 10 1 0.17 -0.05 0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 11 1 0.15 0.34 -0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 12 1 0.15 -0.34 0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 13 1 -0.19 -0.26 0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 14 1 -0.19 0.38 -0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1207.8482 1273.2797 1360.0054 Red. masses -- 1.0981 1.2082 1.2920 Frc consts -- 0.9439 1.1541 1.4080 IR Inten -- 0.7597 4.9950 0.5289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.03 0.02 0.02 0.05 -0.01 0.00 2 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.06 0.07 0.00 3 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.06 0.07 0.00 4 6 0.04 0.03 0.01 0.03 -0.02 -0.02 -0.05 -0.01 0.00 5 6 -0.02 -0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.04 -0.01 6 6 0.02 -0.03 0.01 -0.03 0.01 0.00 0.02 -0.04 -0.01 7 1 -0.53 0.04 -0.07 0.21 0.02 0.00 -0.33 -0.01 -0.04 8 1 0.05 0.12 -0.02 0.27 0.41 0.00 -0.23 -0.40 0.03 9 1 0.04 -0.05 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 10 1 0.53 0.04 -0.07 0.21 -0.02 0.00 0.33 -0.01 -0.04 11 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.15 0.29 0.03 12 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.15 0.29 0.03 13 1 -0.04 -0.05 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 -0.05 0.12 -0.02 0.27 -0.41 0.00 0.23 -0.40 0.03 22 23 24 A A A Frequencies -- 1369.3433 1409.6711 1447.9964 Red. masses -- 1.5829 1.5845 1.6796 Frc consts -- 1.7487 1.8551 2.0749 IR Inten -- 2.2932 1.4451 0.1129 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 0.09 0.06 0.01 -0.01 0.00 0.00 3 6 0.05 -0.14 -0.03 -0.09 0.06 0.01 -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 0.13 0.02 6 6 0.02 -0.01 0.00 -0.01 0.06 0.01 -0.01 -0.13 -0.02 7 1 -0.14 -0.02 -0.02 0.31 -0.06 0.04 -0.48 0.05 -0.06 8 1 -0.12 -0.10 -0.01 -0.15 -0.34 0.02 -0.08 -0.04 -0.08 9 1 -0.26 0.59 -0.05 0.11 -0.12 0.03 -0.11 -0.02 -0.01 10 1 -0.14 0.02 0.02 -0.31 -0.06 0.04 -0.48 -0.05 0.06 11 1 0.06 0.08 0.02 -0.23 -0.38 -0.03 -0.28 -0.35 -0.03 12 1 0.06 -0.08 -0.02 0.23 -0.38 -0.03 -0.28 0.35 0.03 13 1 -0.26 -0.59 0.05 -0.11 -0.12 0.03 -0.11 0.02 0.01 14 1 -0.12 0.10 0.01 0.15 -0.34 0.02 -0.08 0.04 0.08 25 26 27 A A A Frequencies -- 1481.5670 1493.3474 1657.2658 Red. masses -- 1.0792 1.1103 7.1872 Frc consts -- 1.3957 1.4589 11.6303 IR Inten -- 1.7639 2.1681 1.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 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 0.02 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 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.24 -0.19 -0.07 8 1 -0.16 0.11 -0.47 0.15 -0.10 0.47 -0.20 -0.19 -0.07 9 1 0.42 0.24 0.09 0.43 0.22 0.09 -0.09 0.02 -0.01 10 1 0.00 0.00 0.00 -0.07 -0.01 0.01 -0.24 0.19 0.07 11 1 0.01 0.03 0.00 -0.03 -0.03 -0.01 -0.05 0.18 0.04 12 1 -0.01 0.03 0.00 -0.03 0.03 0.01 -0.05 -0.18 -0.04 13 1 -0.42 0.24 0.09 0.43 -0.22 -0.09 -0.09 -0.02 0.01 14 1 0.16 0.11 -0.47 0.15 0.10 -0.47 -0.20 0.19 0.07 28 29 30 A A A Frequencies -- 1721.1338 2979.1941 2989.7966 Red. masses -- 5.4430 1.0744 1.0696 Frc consts -- 9.4998 5.6183 5.6330 IR Inten -- 0.4851 15.3440 60.3385 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 -0.01 0.05 0.02 -0.01 0.05 3 6 -0.04 -0.01 0.00 0.01 0.01 -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 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.12 0.03 0.10 -0.05 0.03 0.04 -0.14 0.09 0.09 9 1 -0.07 -0.01 -0.01 -0.10 -0.02 0.69 0.09 0.01 -0.67 10 1 -0.25 0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.01 -0.01 -0.10 0.02 -0.69 -0.09 0.01 -0.67 14 1 -0.12 0.03 0.10 -0.05 -0.03 -0.04 0.14 0.09 0.09 31 32 33 A A A Frequencies -- 3074.6483 3074.7801 3164.2278 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0532 6.0874 6.3926 IR Inten -- 39.2471 24.3681 0.1436 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 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 3 6 0.04 0.03 0.03 0.04 0.03 0.04 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 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 8 1 -0.54 0.35 0.29 0.52 -0.33 -0.28 -0.02 0.01 0.01 9 1 0.02 0.01 -0.06 0.04 0.01 -0.17 0.00 0.00 0.01 10 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.26 -0.09 13 1 0.02 -0.01 0.06 -0.04 0.01 -0.17 0.00 0.00 0.01 14 1 -0.53 -0.35 -0.29 -0.52 -0.33 -0.28 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3171.0721 3185.8455 3195.0760 Red. masses -- 1.0860 1.0969 1.0992 Frc consts -- 6.4339 6.5593 6.6111 IR Inten -- 6.0676 53.1350 21.6832 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 0.00 0.57 0.06 0.00 -0.55 -0.06 0.00 0.40 0.04 8 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.04 11 1 -0.35 0.19 0.06 0.38 -0.20 -0.07 0.50 -0.27 -0.09 12 1 -0.35 -0.19 -0.06 -0.38 -0.20 -0.07 0.50 0.27 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.92160 357.66306 674.52844 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00120 Z 0.00000 -0.00120 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24267 0.24217 0.12841 Rotational constants (GHZ): 5.05641 5.04593 2.67556 Zero-point vibrational energy 321545.8 (Joules/Mol) 76.85130 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.59 432.02 690.53 747.24 823.14 (Kelvin) 970.22 1095.81 1124.75 1232.51 1346.16 1394.44 1401.29 1425.19 1453.12 1504.72 1544.81 1693.26 1714.56 1737.82 1831.96 1956.74 1970.18 2028.20 2083.34 2131.64 2148.59 2384.43 2476.32 4286.39 4301.65 4423.73 4423.92 4552.61 4562.46 4583.72 4597.00 Zero-point correction= 0.122470 (Hartree/Particle) Thermal correction to Energy= 0.127659 Thermal correction to Enthalpy= 0.128603 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308492 Sum of electronic and thermal Energies= -233.303303 Sum of electronic and thermal Enthalpies= -233.302359 Sum of electronic and thermal Free Energies= -233.336754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.107 20.038 72.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.330 14.077 7.378 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.673 1.415 Vibration 3 0.836 1.295 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.464756D-43 -43.332775 -99.777402 Total V=0 0.998961D+13 12.999549 29.932567 Vib (Bot) 0.157129D-55 -55.803745 -128.492871 Vib (Bot) 1 0.106072D+01 0.025602 0.058952 Vib (Bot) 2 0.633264D+00 -0.198415 -0.456869 Vib (Bot) 3 0.348491D+00 -0.457808 -1.054142 Vib (Bot) 4 0.310975D+00 -0.507274 -1.168042 Vib (Bot) 5 0.268451D+00 -0.571134 -1.315085 Vib (V=0) 0.337737D+01 0.528579 1.217098 Vib (V=0) 1 0.167266D+01 0.223408 0.514416 Vib (V=0) 2 0.130686D+01 0.116229 0.267627 Vib (V=0) 3 0.110946D+01 0.045113 0.103877 Vib (V=0) 4 0.108882D+01 0.036955 0.085092 Vib (V=0) 5 0.106751D+01 0.028371 0.065328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105044D+06 5.021370 11.562132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053065 0.000021460 -0.000013721 2 6 0.000038404 -0.000082379 -0.000016569 3 6 0.000038277 0.000082365 0.000016583 4 6 0.000053140 -0.000021409 0.000013747 5 6 -0.000082832 0.000053627 -0.000002635 6 6 -0.000082936 -0.000053697 0.000002643 7 1 -0.000017633 0.000010181 -0.000000680 8 1 0.000004832 -0.000006812 0.000005475 9 1 0.000011912 -0.000001072 -0.000016869 10 1 -0.000017696 -0.000010172 0.000000682 11 1 -0.000007641 -0.000025168 -0.000004050 12 1 -0.000007613 0.000025181 0.000004035 13 1 0.000011875 0.000001079 0.000016844 14 1 0.000004848 0.000006816 -0.000005486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082936 RMS 0.000033385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085599 RMS 0.000022369 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 --- 0.00255 0.00700 0.01188 0.01706 0.01816 Eigenvalues --- 0.02540 0.02637 0.03751 0.04043 0.04422 Eigenvalues --- 0.05128 0.07425 0.07898 0.09237 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17999 Eigenvalues --- 0.18245 0.20079 0.25812 0.27194 0.28323 Eigenvalues --- 0.31735 0.31894 0.32846 0.33583 0.33831 Eigenvalues --- 0.35677 0.35709 0.35799 0.35866 0.56420 Eigenvalues --- 0.57522 Angle between quadratic step and forces= 54.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016842 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00006 0.00000 0.00015 0.00015 2.85691 R2 2.53783 0.00009 0.00000 0.00017 0.00017 2.53799 R3 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R4 2.90882 -0.00007 0.00000 -0.00030 -0.00030 2.90852 R5 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R6 2.08395 0.00002 0.00000 0.00006 0.00006 2.08401 R7 2.85675 0.00006 0.00000 0.00015 0.00015 2.85691 R8 2.08395 0.00002 0.00000 0.00006 0.00006 2.08401 R9 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R10 2.53783 0.00009 0.00000 0.00017 0.00017 2.53799 R11 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R12 2.77227 -0.00001 0.00000 -0.00006 -0.00006 2.77221 R13 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R14 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 A1 2.10122 0.00003 0.00000 0.00014 0.00014 2.10135 A2 2.07169 0.00001 0.00000 0.00009 0.00009 2.07177 A3 2.10822 -0.00003 0.00000 -0.00023 -0.00023 2.10798 A4 1.95341 0.00000 0.00000 -0.00003 -0.00003 1.95338 A5 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A6 1.89112 0.00000 0.00000 -0.00001 -0.00001 1.89111 A7 1.91976 -0.00001 0.00000 0.00001 0.00001 1.91977 A8 1.91219 0.00001 0.00000 0.00007 0.00007 1.91226 A9 1.84923 0.00000 0.00000 -0.00008 -0.00008 1.84915 A10 1.95341 0.00000 0.00000 -0.00003 -0.00003 1.95338 A11 1.91219 0.00001 0.00000 0.00007 0.00007 1.91226 A12 1.91976 -0.00001 0.00000 0.00001 0.00001 1.91977 A13 1.89112 0.00000 0.00000 -0.00001 -0.00001 1.89111 A14 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A15 1.84923 0.00000 0.00000 -0.00008 -0.00008 1.84915 A16 2.10122 0.00003 0.00000 0.00014 0.00014 2.10135 A17 2.07169 0.00001 0.00000 0.00009 0.00009 2.07177 A18 2.10822 -0.00003 0.00000 -0.00023 -0.00023 2.10798 A19 2.10698 -0.00002 0.00000 -0.00008 -0.00008 2.10689 A20 2.10643 -0.00001 0.00000 -0.00017 -0.00017 2.10625 A21 2.06961 0.00003 0.00000 0.00026 0.00026 2.06986 A22 2.10698 -0.00002 0.00000 -0.00008 -0.00008 2.10689 A23 2.10643 -0.00001 0.00000 -0.00017 -0.00017 2.10625 A24 2.06961 0.00003 0.00000 0.00026 0.00026 2.06986 D1 0.52452 0.00001 0.00000 0.00009 0.00009 0.52461 D2 2.67505 0.00000 0.00000 0.00011 0.00011 2.67516 D3 -1.58582 0.00000 0.00000 0.00003 0.00003 -1.58579 D4 -2.68551 0.00001 0.00000 -0.00010 -0.00010 -2.68561 D5 -0.53497 0.00000 0.00000 -0.00008 -0.00008 -0.53506 D6 1.48734 0.00000 0.00000 -0.00017 -0.00017 1.48717 D7 -0.03326 0.00000 0.00000 -0.00023 -0.00023 -0.03349 D8 3.08795 0.00000 0.00000 -0.00023 -0.00023 3.08772 D9 -3.10497 0.00000 0.00000 -0.00004 -0.00004 -3.10501 D10 0.01624 0.00000 0.00000 -0.00005 -0.00005 0.01620 D11 -0.73645 0.00000 0.00000 0.00007 0.00007 -0.73638 D12 1.36163 0.00001 0.00000 0.00009 0.00009 1.36172 D13 -2.89552 0.00000 0.00000 0.00004 0.00004 -2.89548 D14 -2.89552 0.00000 0.00000 0.00004 0.00004 -2.89548 D15 -0.79744 0.00000 0.00000 0.00006 0.00006 -0.79737 D16 1.22860 0.00000 0.00000 0.00001 0.00001 1.22861 D17 1.36163 0.00001 0.00000 0.00009 0.00009 1.36172 D18 -2.82347 0.00001 0.00000 0.00011 0.00011 -2.82336 D19 -0.79744 0.00000 0.00000 0.00006 0.00006 -0.79737 D20 0.52452 0.00001 0.00000 0.00009 0.00009 0.52461 D21 -2.68551 0.00001 0.00000 -0.00010 -0.00010 -2.68561 D22 -1.58582 0.00000 0.00000 0.00003 0.00003 -1.58579 D23 1.48734 0.00000 0.00000 -0.00017 -0.00017 1.48717 D24 2.67505 0.00000 0.00000 0.00011 0.00011 2.67516 D25 -0.53497 0.00000 0.00000 -0.00008 -0.00008 -0.53506 D26 -0.03326 0.00000 0.00000 -0.00023 -0.00023 -0.03349 D27 3.08795 0.00000 0.00000 -0.00023 -0.00023 3.08772 D28 -3.10497 0.00000 0.00000 -0.00004 -0.00004 -3.10501 D29 0.01624 0.00000 0.00000 -0.00005 -0.00005 0.01620 D30 -0.24125 0.00001 0.00000 0.00035 0.00035 -0.24090 D31 2.92030 0.00001 0.00000 0.00036 0.00036 2.92066 D32 2.92030 0.00001 0.00000 0.00036 0.00036 2.92066 D33 -0.20134 0.00001 0.00000 0.00037 0.00037 -0.20097 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-6.702310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5117 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5393 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5117 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.1028 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,5) 1.343 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.0872 -DE/DX = 0.0 ! ! R12 R(5,6) 1.467 -DE/DX = 0.0 ! ! R13 R(5,11) 1.087 -DE/DX = 0.0 ! ! R14 R(6,12) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.391 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6989 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9219 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.862 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.353 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9941 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5606 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9219 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5606 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9941 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.353 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.862 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9532 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.391 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6988 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.792 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7209 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.6894 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5797 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7209 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6894 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0528 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2693 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.861 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8682 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.6518 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.218 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9057 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.9266 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9018 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.9305 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.1955 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0158 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.9011 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.9011 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6898 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.3934 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0158 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.7729 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.6897 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0528 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8682 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.861 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.218 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2692 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.6518 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9057 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.9267 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9018 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.9305 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.8228 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3206 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3206 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d,p)|C6H8|JDN15|06-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,-0.1133969237,1.4249121493,-0.0 640884858|C,1.1950168168,0.7313383867,0.239773802|C,1.195016817,-0.731 3384463,-0.2397736809|C,-0.113397182,-1.4249121278,0.0640883594|C,-1.2 59504959,-0.7260762496,0.1041725274|C,-1.2595047761,0.7260764692,-0.10 41724082|H,-0.1158549472,2.5053899311,-0.1846136061|H,2.0362533012,1.2 721166099,-0.2073585454|H,1.3596076389,-0.7625328942,-1.3297567206|H,- 0.1158547236,-2.5053899244,0.1846134568|H,-2.2092369354,-1.2271876442, 0.2729853263|H,-2.2092368291,1.2271878943,-0.272984861|H,1.3596076946, 0.7625326977,1.3297568898|H,2.0362530077,-1.2721168518,0.2073589463||V 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 14:29:52 2018.