Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5652. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\cyclo-opt2.c hk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25991 0.72664 0.10426 C -1.26045 -0.7257 -0.10424 C -0.11421 -1.42502 -0.06436 C 1.19502 -0.7319 0.24006 C 1.19555 0.73101 -0.24 C -0.11314 1.42508 0.06431 H -2.21044 1.22797 0.27271 H -2.21139 -1.22631 -0.27258 H -0.1166 -2.50618 -0.18511 H 1.36057 -0.76232 1.33077 H 2.0376 1.27142 0.20821 H -0.11474 2.50627 0.18482 H 2.03663 -1.27292 -0.2082 H 1.36129 0.76142 -1.33071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,7) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,8) 1.0878 estimate D2E/DX2 ! ! R6 R(3,4) 1.5123 estimate D2E/DX2 ! ! R7 R(3,9) 1.0879 estimate D2E/DX2 ! ! R8 R(4,5) 1.5397 estimate D2E/DX2 ! ! R9 R(4,10) 1.1036 estimate D2E/DX2 ! ! R10 R(4,13) 1.0963 estimate D2E/DX2 ! ! R11 R(5,6) 1.5123 estimate D2E/DX2 ! ! R12 R(5,11) 1.0964 estimate D2E/DX2 ! ! R13 R(5,14) 1.1036 estimate D2E/DX2 ! ! R14 R(6,12) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7136 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.548 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.728 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7155 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.5458 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.7282 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4027 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.811 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.6669 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9004 estimate D2E/DX2 ! ! A11 A(3,4,10) 108.4308 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.8602 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5294 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.946 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.9822 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.9031 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.9459 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.5343 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.8646 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.432 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.9683 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.4055 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.8095 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.6653 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 13.8081 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -167.3619 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -167.3583 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 11.4717 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.9248 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 177.8934 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -176.8833 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.9147 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.9326 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 177.9078 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -176.8718 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.8965 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -30.0951 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 90.8182 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -153.2325 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 153.8444 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -85.2423 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 30.7069 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 42.228 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 165.8887 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -78.0527 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -78.0462 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 45.6145 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 161.673 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 165.8813 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -70.458 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 45.6005 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -30.0888 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 153.8572 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -153.2312 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 30.7148 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 90.8332 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -85.2208 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 -1.259914 0.726637 0.104258 2 6 0 -1.260454 -0.725699 -0.104241 3 6 0 -0.114212 -1.425021 -0.064362 4 6 0 1.195021 -0.731900 0.240060 5 6 0 1.195545 0.731013 -0.240004 6 6 0 -0.113138 1.425078 0.064305 7 1 0 -2.210444 1.227970 0.272712 8 1 0 -2.211394 -1.226309 -0.272579 9 1 0 -0.116598 -2.506184 -0.185106 10 1 0 1.360565 -0.762323 1.330770 11 1 0 2.037602 1.271421 0.208210 12 1 0 -0.114739 2.506273 0.184816 13 1 0 2.036629 -1.272920 -0.208202 14 1 0 1.361285 0.761421 -1.330709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467226 0.000000 3 C 2.443501 1.343321 0.000000 4 C 2.858755 2.479504 1.512343 0.000000 5 C 2.479479 2.858736 2.528793 1.539668 0.000000 6 C 1.343321 2.443478 2.853002 2.528779 1.512277 7 H 1.087759 2.204858 3.397965 3.929294 3.480029 8 H 2.204840 1.087766 2.116840 3.480072 3.929301 9 H 3.441226 2.117799 1.087887 2.247041 3.493448 10 H 3.253958 2.988367 2.135540 1.103621 2.173618 11 H 3.343831 3.868241 3.460549 2.173534 1.096356 12 H 2.117787 3.441200 3.939183 3.493464 2.246968 13 H 3.868211 3.343802 2.161005 1.096333 2.173518 14 H 2.988482 3.254115 2.925962 2.173699 1.103645 6 7 8 9 10 6 C 0.000000 7 H 2.116832 0.000000 8 H 3.397944 2.514126 0.000000 9 H 3.939167 4.305542 2.456400 0.000000 10 H 2.925826 4.222897 3.942702 2.742434 0.000000 11 H 2.161019 4.248758 4.952149 4.366414 2.419635 12 H 1.087892 2.456372 4.305501 5.026089 3.764765 13 H 3.460484 4.952106 4.248766 2.481504 1.756760 14 H 2.135516 3.942826 4.223120 3.764809 3.066801 11 12 13 14 11 H 0.000000 12 H 2.481527 0.000000 13 H 2.578191 4.366365 0.000000 14 H 1.756638 2.742257 2.419639 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259920 0.726626 0.104258 2 6 0 -1.260447 -0.725710 -0.104241 3 6 0 -0.114199 -1.425022 -0.064362 4 6 0 1.195028 -0.731889 0.240060 5 6 0 1.195539 0.731024 -0.240004 6 6 0 -0.113151 1.425077 0.064305 7 1 0 -2.210455 1.227950 0.272712 8 1 0 -2.211383 -1.226329 -0.272579 9 1 0 -0.116576 -2.506185 -0.185106 10 1 0 1.360572 -0.762311 1.330770 11 1 0 2.037591 1.271439 0.208210 12 1 0 -0.114761 2.506272 0.184816 13 1 0 2.036640 -1.272902 -0.208202 14 1 0 1.361278 0.761433 -1.330709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547286 5.0410803 2.6740101 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5601582536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418911860 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09761 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16855 0.17390 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23453 0.25635 0.26986 0.34214 0.40888 Alpha virt. eigenvalues -- 0.48236 0.48784 0.53098 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58617 0.60159 0.60877 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73460 0.76569 Alpha virt. eigenvalues -- 0.83397 0.85021 0.85168 0.86528 0.87668 Alpha virt. eigenvalues -- 0.90950 0.91248 0.94336 0.95277 0.96499 Alpha virt. eigenvalues -- 1.06328 1.06651 1.08643 1.16670 1.25077 Alpha virt. eigenvalues -- 1.34527 1.38596 1.41092 1.50873 1.51745 Alpha virt. eigenvalues -- 1.57894 1.59856 1.70364 1.72757 1.85290 Alpha virt. eigenvalues -- 1.86099 1.90212 1.93351 1.94362 2.00714 Alpha virt. eigenvalues -- 2.03642 2.05494 2.18144 2.18774 2.22655 Alpha virt. eigenvalues -- 2.23828 2.32796 2.38336 2.38948 2.52026 Alpha virt. eigenvalues -- 2.53025 2.55995 2.60913 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74448 2.94594 3.17486 4.09921 4.16096 Alpha virt. eigenvalues -- 4.17206 4.37331 4.38661 4.60240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826543 0.435978 -0.032209 -0.027368 -0.035439 0.665111 2 C 0.435978 4.826538 0.665107 -0.035433 -0.027368 -0.032208 3 C -0.032209 0.665107 4.934286 0.371951 -0.028052 -0.039855 4 C -0.027368 -0.035433 0.371951 5.031031 0.372955 -0.028050 5 C -0.035439 -0.027368 -0.028052 0.372955 5.031067 0.371962 6 C 0.665111 -0.032208 -0.039855 -0.028050 0.371962 4.934242 7 H 0.361585 -0.047881 0.005827 -0.000093 0.006481 -0.050021 8 H -0.047882 0.361583 -0.050021 0.006481 -0.000093 0.005827 9 H 0.005067 -0.035830 0.361437 -0.051523 0.003776 0.000278 10 H 0.003811 -0.007373 -0.041257 0.359882 -0.036903 0.001472 11 H 0.003143 0.000777 0.003799 -0.032911 0.364907 -0.029603 12 H -0.035832 0.005068 0.000278 0.003777 -0.051529 0.361437 13 H 0.000777 0.003143 -0.029605 0.364907 -0.032909 0.003799 14 H -0.007370 0.003809 0.001473 -0.036895 0.359868 -0.041258 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005067 0.003811 0.003143 -0.035832 2 C -0.047881 0.361583 -0.035830 -0.007373 0.000777 0.005068 3 C 0.005827 -0.050021 0.361437 -0.041257 0.003799 0.000278 4 C -0.000093 0.006481 -0.051523 0.359882 -0.032911 0.003777 5 C 0.006481 -0.000093 0.003776 -0.036903 0.364907 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029603 0.361437 7 H 0.614976 -0.005102 -0.000167 0.000007 -0.000148 -0.008025 8 H -0.005102 0.614982 -0.008024 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008024 0.600683 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606455 -0.006976 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006976 0.599608 -0.004162 12 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 0.600694 13 H 0.000009 -0.000148 -0.004161 -0.037727 -0.000083 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037745 0.002543 13 14 1 C 0.000777 -0.007370 2 C 0.003143 0.003809 3 C -0.029605 0.001473 4 C 0.364907 -0.036895 5 C -0.032909 0.359868 6 C 0.003799 -0.041258 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004161 0.000035 10 H -0.037727 0.006698 11 H -0.000083 -0.037745 12 H -0.000140 0.002543 13 H 0.599587 -0.006975 14 H -0.006975 0.606486 Mulliken charges: 1 1 C -0.115915 2 C -0.115910 3 C -0.123157 4 C -0.298710 5 C -0.298724 6 C -0.123132 7 H 0.122731 8 H 0.122728 9 H 0.126014 10 H 0.149512 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006816 2 C 0.006818 3 C 0.002856 4 C -0.009673 5 C -0.009697 6 C 0.002879 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3774 Y= -0.0001 Z= 0.0000 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= -0.0001 XZ= -0.0002 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2193 ZZ= -2.7691 XY= -0.0001 XZ= -0.0002 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8059 YYY= -0.0001 ZZZ= 0.0005 XYY= 0.2164 XXY= 0.0019 XXZ= -0.0005 XZZ= 2.6592 YZZ= -0.0010 YYZ= -0.0009 XYZ= -0.6668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8853 YYYY= -295.4417 ZZZZ= -60.8354 XXXY= -0.0006 XXXZ= 0.0007 YYYX= 0.0025 YYYZ= 4.1370 ZZZX= -0.0007 ZZZY= -1.8242 XXYY= -102.0986 XXZZ= -65.2263 YYZZ= -67.0438 XXYZ= 2.9993 YYXZ= -0.0015 ZZXY= -0.0011 N-N= 2.185601582536D+02 E-N=-9.769097627911D+02 KE= 2.310702575896D+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 -0.000001747 -0.000006218 -0.000019648 2 6 -0.000013606 -0.000001776 0.000030293 3 6 0.000029973 0.000013987 0.000007114 4 6 -0.000050190 0.000012855 -0.000027890 5 6 0.000002046 -0.000011040 -0.000003709 6 6 0.000010196 0.000010976 -0.000004034 7 1 -0.000000436 -0.000001126 0.000003128 8 1 0.000004787 0.000002122 -0.000011742 9 1 -0.000003998 0.000000659 0.000007048 10 1 0.000010722 -0.000010439 0.000005464 11 1 0.000000615 0.000003807 0.000006282 12 1 -0.000003756 -0.000003075 0.000000702 13 1 0.000017785 -0.000008664 0.000005633 14 1 -0.000002391 -0.000002069 0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050190 RMS 0.000013390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025087 RMS 0.000005184 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 --- 0.00563 0.01174 0.01338 0.01547 0.01952 Eigenvalues --- 0.01983 0.02323 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09277 0.09403 0.12010 Eigenvalues --- 0.15958 0.15960 0.15996 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27676 0.30023 0.30478 Eigenvalues --- 0.33282 0.33285 0.34088 0.34091 0.35057 Eigenvalues --- 0.35058 0.35072 0.35073 0.35102 0.53425 Eigenvalues --- 0.55307 RFO step: Lambda=-2.83342886D-08 EMin= 5.63245287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014047 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 2.77266 -0.00001 0.00000 -0.00002 -0.00002 2.77263 R2 2.53851 0.00001 0.00000 0.00001 0.00001 2.53852 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53851 0.00000 0.00000 0.00000 0.00000 2.53851 R5 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.85791 -0.00003 0.00000 -0.00008 -0.00008 2.85783 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05580 R8 2.90955 -0.00001 0.00000 -0.00001 -0.00001 2.90954 R9 2.08554 0.00001 0.00000 0.00002 0.00002 2.08556 R10 2.07177 0.00002 0.00000 0.00005 0.00005 2.07182 R11 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R12 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R13 2.08559 0.00000 0.00000 -0.00001 -0.00001 2.08558 R14 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 A1 2.10685 0.00000 0.00000 0.00003 0.00003 2.10688 A2 2.06905 0.00000 0.00000 -0.00002 -0.00002 2.06903 A3 2.10710 0.00000 0.00000 0.00000 0.00000 2.10710 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A6 2.10710 0.00000 0.00000 -0.00001 -0.00001 2.10710 A7 2.10142 0.00001 0.00000 0.00005 0.00005 2.10147 A8 2.10855 -0.00001 0.00000 -0.00005 -0.00005 2.10850 A9 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 A10 1.95303 0.00000 0.00000 0.00008 0.00008 1.95311 A11 1.89247 0.00000 0.00000 -0.00003 -0.00003 1.89244 A12 1.93488 0.00000 0.00000 0.00004 0.00004 1.93491 A13 1.91165 0.00000 0.00000 0.00004 0.00004 1.91169 A14 1.91892 0.00000 0.00000 0.00001 0.00001 1.91893 A15 1.84974 -0.00001 0.00000 -0.00015 -0.00015 1.84959 A16 1.95308 0.00000 0.00000 0.00005 0.00005 1.95313 A17 1.91892 0.00000 0.00000 -0.00001 -0.00001 1.91891 A18 1.91173 0.00000 0.00000 -0.00001 -0.00001 1.91172 A19 1.93495 0.00000 0.00000 -0.00004 -0.00004 1.93491 A20 1.89250 0.00000 0.00000 -0.00002 -0.00002 1.89247 A21 1.84950 0.00000 0.00000 0.00003 0.00003 1.84953 A22 2.10147 0.00000 0.00000 0.00002 0.00002 2.10149 A23 2.10852 0.00000 0.00000 -0.00003 -0.00003 2.10849 A24 2.07110 0.00001 0.00000 0.00002 0.00002 2.07112 D1 0.24100 -0.00001 0.00000 -0.00031 -0.00031 0.24069 D2 -2.92102 0.00000 0.00000 0.00011 0.00011 -2.92091 D3 -2.92095 0.00000 0.00000 -0.00003 -0.00003 -2.92099 D4 0.20022 0.00001 0.00000 0.00038 0.00038 0.20060 D5 0.03359 0.00000 0.00000 0.00017 0.00017 0.03377 D6 3.10483 0.00001 0.00000 0.00025 0.00025 3.10508 D7 -3.08720 0.00000 0.00000 -0.00011 -0.00011 -3.08730 D8 -0.01596 0.00000 0.00000 -0.00003 -0.00003 -0.01599 D9 0.03373 0.00000 0.00000 0.00010 0.00010 0.03383 D10 3.10508 0.00000 0.00000 0.00012 0.00012 3.10519 D11 -3.08699 -0.00001 0.00000 -0.00033 -0.00033 -3.08732 D12 -0.01565 -0.00001 0.00000 -0.00031 -0.00031 -0.01596 D13 -0.52526 0.00000 0.00000 0.00020 0.00020 -0.52506 D14 1.58508 0.00001 0.00000 0.00028 0.00028 1.58535 D15 -2.67441 0.00000 0.00000 0.00010 0.00010 -2.67431 D16 2.68509 0.00000 0.00000 0.00018 0.00018 2.68527 D17 -1.48776 0.00001 0.00000 0.00026 0.00026 -1.48750 D18 0.53594 0.00000 0.00000 0.00008 0.00008 0.53602 D19 0.73702 0.00000 0.00000 -0.00031 -0.00031 0.73671 D20 2.89530 0.00000 0.00000 -0.00033 -0.00033 2.89497 D21 -1.36228 0.00000 0.00000 -0.00031 -0.00031 -1.36259 D22 -1.36216 0.00000 0.00000 -0.00035 -0.00035 -1.36251 D23 0.79612 0.00000 0.00000 -0.00038 -0.00038 0.79575 D24 2.82173 0.00000 0.00000 -0.00035 -0.00035 2.82138 D25 2.89518 0.00000 0.00000 -0.00020 -0.00020 2.89498 D26 -1.22972 0.00000 0.00000 -0.00022 -0.00022 -1.22995 D27 0.79588 0.00000 0.00000 -0.00020 -0.00020 0.79568 D28 -0.52515 0.00000 0.00000 0.00014 0.00014 -0.52501 D29 2.68532 0.00000 0.00000 0.00006 0.00006 2.68538 D30 -2.67439 0.00000 0.00000 0.00015 0.00015 -2.67424 D31 0.53607 0.00000 0.00000 0.00007 0.00007 0.53615 D32 1.58534 0.00000 0.00000 0.00014 0.00014 1.58548 D33 -1.48738 0.00000 0.00000 0.00007 0.00007 -1.48732 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.416787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7136 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.548 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.728 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7155 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5458 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4027 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.811 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6669 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4308 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8602 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5294 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.946 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9822 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9031 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9459 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5343 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.432 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9683 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4055 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8095 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3619 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3583 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4717 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9248 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8934 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8833 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9326 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9078 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8718 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.8965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0951 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8182 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2325 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8444 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2423 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7069 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.228 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8887 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0527 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0462 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.6145 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.673 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8813 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.458 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.6005 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0888 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2312 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8332 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259914 0.726637 0.104258 2 6 0 -1.260454 -0.725699 -0.104241 3 6 0 -0.114212 -1.425021 -0.064362 4 6 0 1.195021 -0.731900 0.240060 5 6 0 1.195545 0.731013 -0.240004 6 6 0 -0.113138 1.425078 0.064305 7 1 0 -2.210444 1.227970 0.272712 8 1 0 -2.211394 -1.226309 -0.272579 9 1 0 -0.116598 -2.506184 -0.185106 10 1 0 1.360565 -0.762323 1.330770 11 1 0 2.037602 1.271421 0.208210 12 1 0 -0.114739 2.506273 0.184816 13 1 0 2.036629 -1.272920 -0.208202 14 1 0 1.361285 0.761421 -1.330709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467226 0.000000 3 C 2.443501 1.343321 0.000000 4 C 2.858755 2.479504 1.512343 0.000000 5 C 2.479479 2.858736 2.528793 1.539668 0.000000 6 C 1.343321 2.443478 2.853002 2.528779 1.512277 7 H 1.087759 2.204858 3.397965 3.929294 3.480029 8 H 2.204840 1.087766 2.116840 3.480072 3.929301 9 H 3.441226 2.117799 1.087887 2.247041 3.493448 10 H 3.253958 2.988367 2.135540 1.103621 2.173618 11 H 3.343831 3.868241 3.460549 2.173534 1.096356 12 H 2.117787 3.441200 3.939183 3.493464 2.246968 13 H 3.868211 3.343802 2.161005 1.096333 2.173518 14 H 2.988482 3.254115 2.925962 2.173699 1.103645 6 7 8 9 10 6 C 0.000000 7 H 2.116832 0.000000 8 H 3.397944 2.514126 0.000000 9 H 3.939167 4.305542 2.456400 0.000000 10 H 2.925826 4.222897 3.942702 2.742434 0.000000 11 H 2.161019 4.248758 4.952149 4.366414 2.419635 12 H 1.087892 2.456372 4.305501 5.026089 3.764765 13 H 3.460484 4.952106 4.248766 2.481504 1.756760 14 H 2.135516 3.942826 4.223120 3.764809 3.066801 11 12 13 14 11 H 0.000000 12 H 2.481527 0.000000 13 H 2.578191 4.366365 0.000000 14 H 1.756638 2.742257 2.419639 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259920 0.726626 0.104258 2 6 0 -1.260447 -0.725710 -0.104241 3 6 0 -0.114199 -1.425022 -0.064362 4 6 0 1.195028 -0.731889 0.240060 5 6 0 1.195539 0.731024 -0.240004 6 6 0 -0.113151 1.425077 0.064305 7 1 0 -2.210455 1.227950 0.272712 8 1 0 -2.211383 -1.226329 -0.272579 9 1 0 -0.116576 -2.506185 -0.185106 10 1 0 1.360572 -0.762311 1.330770 11 1 0 2.037591 1.271439 0.208210 12 1 0 -0.114761 2.506272 0.184816 13 1 0 2.036640 -1.272902 -0.208202 14 1 0 1.361278 0.761433 -1.330709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547286 5.0410803 2.6740101 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C6H8|WL5015|09-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.259914,0.726637,0.104258|C,-1.26 0454,-0.725699,-0.104241|C,-0.114212,-1.425021,-0.064362|C,1.195021,-0 .7319,0.24006|C,1.195545,0.731013,-0.240004|C,-0.113138,1.425078,0.064 305|H,-2.210444,1.22797,0.272712|H,-2.211394,-1.226309,-0.272579|H,-0. 116598,-2.506184,-0.185106|H,1.360565,-0.762323,1.33077|H,2.037602,1.2 71421,0.20821|H,-0.114739,2.506273,0.184816|H,2.036629,-1.27292,-0.208 202|H,1.361285,0.761421,-1.330709||Version=EM64W-G09RevD.01|State=1-A| HF=-233.4189119|RMSD=3.486e-009|RMSF=1.339e-005|Dipole=0.148477,-0.000 0264,-0.0000136|Quadrupole=1.1522363,0.9065506,-2.0587869,-0.0000757,- 0.0001629,0.2981578|PG=C01 [X(C6H8)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 17:01:39 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\cyclo-opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.259914,0.726637,0.104258 C,0,-1.260454,-0.725699,-0.104241 C,0,-0.114212,-1.425021,-0.064362 C,0,1.195021,-0.7319,0.24006 C,0,1.195545,0.731013,-0.240004 C,0,-0.113138,1.425078,0.064305 H,0,-2.210444,1.22797,0.272712 H,0,-2.211394,-1.226309,-0.272579 H,0,-0.116598,-2.506184,-0.185106 H,0,1.360565,-0.762323,1.33077 H,0,2.037602,1.271421,0.20821 H,0,-0.114739,2.506273,0.184816 H,0,2.036629,-1.27292,-0.208202 H,0,1.361285,0.761421,-1.330709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7136 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.548 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.728 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7155 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5458 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4027 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.811 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6669 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9004 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4308 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8602 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5294 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.946 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9822 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9031 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9459 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5343 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8646 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.432 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9683 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4055 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8095 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6653 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.8081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3619 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3583 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4717 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9248 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.8934 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8833 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9147 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9326 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9078 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8718 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.8965 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0951 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8182 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2325 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8444 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2423 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.7069 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.228 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8887 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0527 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0462 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.6145 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.673 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8813 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.458 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.6005 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0888 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8572 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2312 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8332 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.2208 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 -1.259914 0.726637 0.104258 2 6 0 -1.260454 -0.725699 -0.104241 3 6 0 -0.114212 -1.425021 -0.064362 4 6 0 1.195021 -0.731900 0.240060 5 6 0 1.195545 0.731013 -0.240004 6 6 0 -0.113138 1.425078 0.064305 7 1 0 -2.210444 1.227970 0.272712 8 1 0 -2.211394 -1.226309 -0.272579 9 1 0 -0.116598 -2.506184 -0.185106 10 1 0 1.360565 -0.762323 1.330770 11 1 0 2.037602 1.271421 0.208210 12 1 0 -0.114739 2.506273 0.184816 13 1 0 2.036629 -1.272920 -0.208202 14 1 0 1.361285 0.761421 -1.330709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467226 0.000000 3 C 2.443501 1.343321 0.000000 4 C 2.858755 2.479504 1.512343 0.000000 5 C 2.479479 2.858736 2.528793 1.539668 0.000000 6 C 1.343321 2.443478 2.853002 2.528779 1.512277 7 H 1.087759 2.204858 3.397965 3.929294 3.480029 8 H 2.204840 1.087766 2.116840 3.480072 3.929301 9 H 3.441226 2.117799 1.087887 2.247041 3.493448 10 H 3.253958 2.988367 2.135540 1.103621 2.173618 11 H 3.343831 3.868241 3.460549 2.173534 1.096356 12 H 2.117787 3.441200 3.939183 3.493464 2.246968 13 H 3.868211 3.343802 2.161005 1.096333 2.173518 14 H 2.988482 3.254115 2.925962 2.173699 1.103645 6 7 8 9 10 6 C 0.000000 7 H 2.116832 0.000000 8 H 3.397944 2.514126 0.000000 9 H 3.939167 4.305542 2.456400 0.000000 10 H 2.925826 4.222897 3.942702 2.742434 0.000000 11 H 2.161019 4.248758 4.952149 4.366414 2.419635 12 H 1.087892 2.456372 4.305501 5.026089 3.764765 13 H 3.460484 4.952106 4.248766 2.481504 1.756760 14 H 2.135516 3.942826 4.223120 3.764809 3.066801 11 12 13 14 11 H 0.000000 12 H 2.481527 0.000000 13 H 2.578191 4.366365 0.000000 14 H 1.756638 2.742257 2.419639 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259920 0.726626 0.104258 2 6 0 -1.260447 -0.725710 -0.104241 3 6 0 -0.114199 -1.425022 -0.064362 4 6 0 1.195028 -0.731889 0.240060 5 6 0 1.195539 0.731024 -0.240004 6 6 0 -0.113151 1.425077 0.064305 7 1 0 -2.210455 1.227950 0.272712 8 1 0 -2.211383 -1.226329 -0.272579 9 1 0 -0.116576 -2.506185 -0.185106 10 1 0 1.360572 -0.762311 1.330770 11 1 0 2.037591 1.271439 0.208210 12 1 0 -0.114761 2.506272 0.184816 13 1 0 2.036640 -1.272902 -0.208202 14 1 0 1.361278 0.761433 -1.330709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547286 5.0410803 2.6740101 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5601582536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\EXERCISE2\cyclo-opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911860 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43743 -0.41426 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09761 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15345 0.16855 0.17390 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23453 0.25635 0.26986 0.34214 0.40888 Alpha virt. eigenvalues -- 0.48236 0.48784 0.53098 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58617 0.60159 0.60877 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64832 0.66197 0.72457 0.73460 0.76569 Alpha virt. eigenvalues -- 0.83397 0.85021 0.85168 0.86528 0.87668 Alpha virt. eigenvalues -- 0.90950 0.91248 0.94336 0.95277 0.96499 Alpha virt. eigenvalues -- 1.06328 1.06651 1.08643 1.16670 1.25077 Alpha virt. eigenvalues -- 1.34527 1.38596 1.41092 1.50873 1.51745 Alpha virt. eigenvalues -- 1.57894 1.59856 1.70364 1.72757 1.85290 Alpha virt. eigenvalues -- 1.86099 1.90212 1.93351 1.94362 2.00714 Alpha virt. eigenvalues -- 2.03642 2.05494 2.18144 2.18774 2.22655 Alpha virt. eigenvalues -- 2.23828 2.32796 2.38336 2.38948 2.52026 Alpha virt. eigenvalues -- 2.53025 2.55995 2.60913 2.67931 2.69186 Alpha virt. eigenvalues -- 2.74448 2.94594 3.17486 4.09921 4.16096 Alpha virt. eigenvalues -- 4.17206 4.37331 4.38661 4.60240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826543 0.435978 -0.032209 -0.027368 -0.035439 0.665111 2 C 0.435978 4.826538 0.665107 -0.035433 -0.027368 -0.032208 3 C -0.032209 0.665107 4.934286 0.371951 -0.028052 -0.039855 4 C -0.027368 -0.035433 0.371951 5.031031 0.372955 -0.028050 5 C -0.035439 -0.027368 -0.028052 0.372955 5.031067 0.371962 6 C 0.665111 -0.032208 -0.039855 -0.028050 0.371962 4.934242 7 H 0.361585 -0.047881 0.005827 -0.000093 0.006481 -0.050021 8 H -0.047882 0.361583 -0.050021 0.006481 -0.000093 0.005827 9 H 0.005067 -0.035830 0.361437 -0.051523 0.003776 0.000278 10 H 0.003811 -0.007373 -0.041257 0.359882 -0.036903 0.001472 11 H 0.003143 0.000777 0.003799 -0.032911 0.364907 -0.029603 12 H -0.035832 0.005068 0.000278 0.003777 -0.051529 0.361437 13 H 0.000777 0.003143 -0.029605 0.364907 -0.032909 0.003799 14 H -0.007370 0.003809 0.001473 -0.036895 0.359868 -0.041258 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005067 0.003811 0.003143 -0.035832 2 C -0.047881 0.361583 -0.035830 -0.007373 0.000777 0.005068 3 C 0.005827 -0.050021 0.361437 -0.041257 0.003799 0.000278 4 C -0.000093 0.006481 -0.051523 0.359882 -0.032911 0.003777 5 C 0.006481 -0.000093 0.003776 -0.036903 0.364907 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029603 0.361437 7 H 0.614976 -0.005102 -0.000167 0.000007 -0.000148 -0.008025 8 H -0.005102 0.614982 -0.008024 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008024 0.600683 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606455 -0.006976 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006976 0.599608 -0.004162 12 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 0.600694 13 H 0.000009 -0.000148 -0.004161 -0.037727 -0.000083 -0.000140 14 H -0.000178 0.000007 0.000035 0.006698 -0.037745 0.002543 13 14 1 C 0.000777 -0.007370 2 C 0.003143 0.003809 3 C -0.029605 0.001473 4 C 0.364907 -0.036895 5 C -0.032909 0.359868 6 C 0.003799 -0.041258 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004161 0.000035 10 H -0.037727 0.006698 11 H -0.000083 -0.037745 12 H -0.000140 0.002543 13 H 0.599588 -0.006975 14 H -0.006975 0.606486 Mulliken charges: 1 1 C -0.115915 2 C -0.115910 3 C -0.123157 4 C -0.298710 5 C -0.298724 6 C -0.123132 7 H 0.122731 8 H 0.122728 9 H 0.126013 10 H 0.149512 11 H 0.139525 12 H 0.126011 13 H 0.139525 14 H 0.149502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006816 2 C 0.006818 3 C 0.002856 4 C -0.009673 5 C -0.009697 6 C 0.002879 APT charges: 1 1 C 0.000908 2 C 0.000940 3 C -0.029432 4 C 0.103919 5 C 0.103918 6 C -0.029402 7 H 0.001360 8 H 0.001352 9 H -0.002464 10 H -0.043309 11 H -0.031000 12 H -0.002472 13 H -0.030993 14 H -0.043326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002269 2 C 0.002292 3 C -0.031896 4 C 0.029617 5 C 0.029592 6 C -0.031874 Electronic spatial extent (au): = 508.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3774 Y= -0.0001 Z= 0.0000 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= -0.0001 XZ= -0.0002 YZ= 0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2193 ZZ= -2.7691 XY= -0.0001 XZ= -0.0002 YZ= 0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8059 YYY= -0.0001 ZZZ= 0.0005 XYY= 0.2164 XXY= 0.0019 XXZ= -0.0005 XZZ= 2.6592 YZZ= -0.0010 YYZ= -0.0009 XYZ= -0.6668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8854 YYYY= -295.4417 ZZZZ= -60.8354 XXXY= -0.0006 XXXZ= 0.0007 YYYX= 0.0025 YYYZ= 4.1370 ZZZX= -0.0007 ZZZY= -1.8242 XXYY= -102.0986 XXZZ= -65.2263 YYZZ= -67.0438 XXYZ= 2.9993 YYXZ= -0.0015 ZZXY= -0.0011 N-N= 2.185601582536D+02 E-N=-9.769097600017D+02 KE= 2.310702568136D+02 Exact polarizability: 69.199 0.001 69.201 -0.001 1.586 34.742 Approx polarizability: 104.987 0.002 105.299 -0.001 2.448 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5576 -7.7088 -4.6961 -0.0008 -0.0008 -0.0006 Low frequencies --- 189.1932 300.9618 480.9058 Diagonal vibrational polarizability: 0.9946691 1.1420498 3.9889953 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1932 300.9614 480.9058 Red. masses -- 1.7771 2.2136 2.7296 Frc consts -- 0.0375 0.1181 0.3719 IR Inten -- 0.5318 0.7631 5.2748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.29 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.3608 572.5613 674.7569 Red. masses -- 2.1598 5.4058 1.2805 Frc consts -- 0.3432 1.0441 0.3435 IR Inten -- 0.2279 0.1697 51.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.2008 781.6887 858.7228 Red. masses -- 1.6612 1.4977 3.3426 Frc consts -- 0.5731 0.5392 1.4523 IR Inten -- 8.0535 0.7913 0.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.05 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.30 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.1394 971.1892 972.5697 Red. masses -- 2.2691 2.7575 1.3136 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3724 0.6529 2.1759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.01 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.11 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.10 0.06 0.09 -0.43 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.05 0.11 -0.19 0.02 -0.02 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 14 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.2894 1012.6140 1053.4249 Red. masses -- 1.2516 3.2636 1.9997 Frc consts -- 0.7217 1.9717 1.3075 IR Inten -- 0.0442 2.6460 1.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1077.9796 1182.5506 1201.1475 Red. masses -- 1.7039 1.0322 1.1380 Frc consts -- 1.1666 0.8505 0.9673 IR Inten -- 2.0295 0.0087 4.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 8 1 -0.15 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 10 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.38 0.47 0.00 11 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 13 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4619 1280.8769 1369.7908 Red. masses -- 1.1002 1.2138 1.2873 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9319 5.0315 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 9 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 10 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.20 0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 13 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.3281 1418.4622 1456.0240 Red. masses -- 1.5658 1.5848 1.6793 Frc consts -- 1.7552 1.8787 2.0975 IR Inten -- 2.7524 1.4574 0.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 0.00 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0118 1510.5458 1659.5009 Red. masses -- 1.0805 1.1067 7.0656 Frc consts -- 1.4305 1.4878 11.4644 IR Inten -- 1.7461 2.1579 1.6140 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 -0.16 -0.10 0.46 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 28 29 30 A A A Frequencies -- 1724.3372 2980.0276 2991.1847 Red. masses -- 5.3622 1.0749 1.0699 Frc consts -- 9.3937 5.6240 5.6402 IR Inten -- 0.5241 14.8686 63.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.01 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.70 -0.09 -0.01 0.67 31 32 33 A A A Frequencies -- 3075.8492 3076.2527 3166.1022 Red. masses -- 1.0916 1.0866 1.0837 Frc consts -- 6.0849 6.0587 6.4002 IR Inten -- 26.9948 40.3341 0.2025 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 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.03 -0.02 -0.03 -0.06 0.04 0.04 0.00 0.00 0.00 5 6 -0.05 -0.03 -0.04 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.42 0.05 10 1 0.03 -0.01 0.14 -0.03 0.01 -0.09 0.00 0.00 0.00 11 1 0.67 0.43 0.36 0.34 0.22 0.19 0.02 0.01 0.01 12 1 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.42 0.05 13 1 -0.33 0.21 0.18 0.67 -0.43 -0.37 -0.02 0.01 0.01 14 1 -0.04 -0.01 0.16 -0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.1874 3187.6744 3197.0417 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3369 58.2593 23.5308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.05 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04018 358.00683 674.91937 X 1.00000 -0.00129 0.00000 Y 0.00129 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24193 0.12833 Rotational constants (GHZ): 5.05473 5.04108 2.67401 Zero-point vibrational energy 322399.1 (Joules/Mol) 77.05523 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.21 433.02 691.92 747.24 823.79 (Kelvin) 970.82 1100.95 1124.67 1235.51 1349.77 1397.32 1399.31 1423.36 1456.92 1515.64 1550.97 1701.42 1728.18 1745.90 1842.89 1970.82 1984.54 2040.85 2094.89 2156.74 2173.34 2387.65 2480.93 4287.59 4303.64 4425.46 4426.04 4555.31 4565.50 4586.35 4599.82 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.004 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328068D-43 -43.484036 -100.125693 Total V=0 0.994878D+13 12.997770 29.928471 Vib (Bot) 0.110812D-55 -55.955412 -128.842098 Vib (Bot) 1 0.105817D+01 0.024556 0.056543 Vib (Bot) 2 0.631555D+00 -0.199589 -0.459570 Vib (Bot) 3 0.347504D+00 -0.459040 -1.056979 Vib (Bot) 4 0.310975D+00 -0.507274 -1.168041 Vib (Bot) 5 0.268121D+00 -0.571669 -1.316316 Vib (V=0) 0.336042D+01 0.526394 1.212066 Vib (V=0) 1 0.167035D+01 0.222808 0.513035 Vib (V=0) 2 0.130552D+01 0.115783 0.266601 Vib (V=0) 3 0.110890D+01 0.044892 0.103368 Vib (V=0) 4 0.108882D+01 0.036955 0.085092 Vib (V=0) 5 0.106735D+01 0.028308 0.065181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105142D+06 5.021777 11.563068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001689 -0.000006216 -0.000019656 2 6 -0.000013565 -0.000001765 0.000030302 3 6 0.000029940 0.000014018 0.000007112 4 6 -0.000050210 0.000012853 -0.000027884 5 6 0.000002018 -0.000011032 -0.000003713 6 6 0.000010153 0.000010939 -0.000004032 7 1 -0.000000441 -0.000001124 0.000003129 8 1 0.000004783 0.000002119 -0.000011743 9 1 -0.000003996 0.000000653 0.000007048 10 1 0.000010727 -0.000010438 0.000005461 11 1 0.000000625 0.000003810 0.000006285 12 1 -0.000003753 -0.000003075 0.000000702 13 1 0.000017794 -0.000008669 0.000005630 14 1 -0.000002386 -0.000002071 0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050210 RMS 0.000013389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025099 RMS 0.000005184 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05234 0.07531 0.08053 0.09377 0.10157 Eigenvalues --- 0.11041 0.11482 0.12465 0.12501 0.18102 Eigenvalues --- 0.18336 0.20183 0.25967 0.27274 0.28420 Eigenvalues --- 0.31775 0.31913 0.32922 0.33646 0.33925 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56515 Eigenvalues --- 0.57609 Angle between quadratic step and forces= 68.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027261 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77266 -0.00001 0.00000 -0.00002 -0.00002 2.77264 R2 2.53851 0.00001 0.00000 0.00000 0.00000 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53851 0.00000 0.00000 0.00000 0.00000 2.53851 R5 2.05558 0.00000 0.00000 -0.00001 -0.00001 2.05557 R6 2.85791 -0.00003 0.00000 -0.00012 -0.00012 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 -0.00001 0.00000 0.00000 0.00000 2.90955 R9 2.08554 0.00001 0.00000 0.00003 0.00003 2.08557 R10 2.07177 0.00002 0.00000 0.00006 0.00006 2.07183 R11 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R12 2.07181 0.00001 0.00000 0.00002 0.00002 2.07183 R13 2.08559 0.00000 0.00000 -0.00001 -0.00001 2.08557 R14 2.05582 0.00000 0.00000 -0.00001 -0.00001 2.05581 A1 2.10685 0.00000 0.00000 0.00004 0.00004 2.10689 A2 2.06905 0.00000 0.00000 -0.00002 -0.00002 2.06903 A3 2.10710 0.00000 0.00000 -0.00001 -0.00001 2.10709 A4 2.10688 0.00000 0.00000 0.00000 0.00000 2.10689 A5 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 A6 2.10710 0.00000 0.00000 -0.00002 -0.00002 2.10709 A7 2.10142 0.00001 0.00000 0.00008 0.00008 2.10151 A8 2.10855 -0.00001 0.00000 -0.00007 -0.00007 2.10848 A9 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 A10 1.95303 0.00000 0.00000 0.00014 0.00014 1.95317 A11 1.89247 0.00000 0.00000 -0.00001 -0.00001 1.89247 A12 1.93488 0.00000 0.00000 0.00002 0.00002 1.93489 A13 1.91165 0.00000 0.00000 0.00009 0.00009 1.91174 A14 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91889 A15 1.84974 -0.00001 0.00000 -0.00022 -0.00022 1.84951 A16 1.95308 0.00000 0.00000 0.00009 0.00009 1.95317 A17 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91889 A18 1.91173 0.00000 0.00000 0.00000 0.00000 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84950 0.00000 0.00000 0.00002 0.00002 1.84951 A22 2.10147 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10852 0.00000 0.00000 -0.00004 -0.00004 2.10848 A24 2.07110 0.00001 0.00000 0.00001 0.00001 2.07111 D1 0.24100 -0.00001 0.00000 -0.00035 -0.00035 0.24065 D2 -2.92102 0.00000 0.00000 -0.00003 -0.00003 -2.92104 D3 -2.92095 0.00000 0.00000 -0.00009 -0.00009 -2.92104 D4 0.20022 0.00001 0.00000 0.00023 0.00023 0.20045 D5 0.03359 0.00000 0.00000 0.00017 0.00017 0.03376 D6 3.10483 0.00001 0.00000 0.00022 0.00022 3.10504 D7 -3.08720 0.00000 0.00000 -0.00009 -0.00009 -3.08729 D8 -0.01596 0.00000 0.00000 -0.00004 -0.00004 -0.01601 D9 0.03373 0.00000 0.00000 0.00003 0.00003 0.03376 D10 3.10508 0.00000 0.00000 -0.00003 -0.00003 3.10505 D11 -3.08699 -0.00001 0.00000 -0.00029 -0.00029 -3.08729 D12 -0.01565 -0.00001 0.00000 -0.00036 -0.00036 -0.01601 D13 -0.52526 0.00000 0.00000 0.00039 0.00039 -0.52487 D14 1.58508 0.00001 0.00000 0.00058 0.00058 1.58566 D15 -2.67441 0.00000 0.00000 0.00031 0.00031 -2.67410 D16 2.68509 0.00000 0.00000 0.00046 0.00046 2.68555 D17 -1.48776 0.00001 0.00000 0.00065 0.00065 -1.48711 D18 0.53594 0.00000 0.00000 0.00038 0.00038 0.53632 D19 0.73702 0.00000 0.00000 -0.00053 -0.00053 0.73648 D20 2.89530 0.00000 0.00000 -0.00057 -0.00057 2.89474 D21 -1.36228 0.00000 0.00000 -0.00056 -0.00056 -1.36283 D22 -1.36216 0.00000 0.00000 -0.00067 -0.00067 -1.36283 D23 0.79612 0.00000 0.00000 -0.00070 -0.00070 0.79542 D24 2.82173 0.00000 0.00000 -0.00069 -0.00069 2.82103 D25 2.89518 0.00000 0.00000 -0.00044 -0.00044 2.89474 D26 -1.22972 0.00000 0.00000 -0.00047 -0.00047 -1.23019 D27 0.79588 0.00000 0.00000 -0.00046 -0.00046 0.79542 D28 -0.52515 0.00000 0.00000 0.00028 0.00028 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67439 0.00000 0.00000 0.00029 0.00029 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58534 0.00000 0.00000 0.00032 0.00032 1.58566 D33 -1.48738 0.00000 0.00000 0.00027 0.00027 -1.48711 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000866 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.824355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0963 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7136 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.548 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.728 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7155 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5458 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4027 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.811 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6669 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9004 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4308 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8602 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5294 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.946 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9822 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9031 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9459 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5343 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8646 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.432 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9683 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4055 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8095 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.8081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3619 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3583 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4717 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9248 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.8934 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8833 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9147 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9326 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9078 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8718 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.8965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0951 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8182 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2325 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8444 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2423 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.7069 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.228 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8887 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0527 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0462 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.6145 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.673 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8813 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.458 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.6005 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0888 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8572 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2312 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7148 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8332 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.2208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C6H8|WL5015|09-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.259914,0.726637,0.104258|C,-1.2 60454,-0.725699,-0.104241|C,-0.114212,-1.425021,-0.064362|C,1.195021,- 0.7319,0.24006|C,1.195545,0.731013,-0.240004|C,-0.113138,1.425078,0.06 4305|H,-2.210444,1.22797,0.272712|H,-2.211394,-1.226309,-0.272579|H,-0 .116598,-2.506184,-0.185106|H,1.360565,-0.762323,1.33077|H,2.037602,1. 271421,0.20821|H,-0.114739,2.506273,0.184816|H,2.036629,-1.27292,-0.20 8202|H,1.361285,0.761421,-1.330709||Version=EM64W-G09RevD.01|State=1-A |HF=-233.4189119|RMSD=1.847e-009|RMSF=1.339e-005|ZeroPoint=0.1227953|T hermal=0.1279739|Dipole=0.1484768,-0.0000263,-0.0000136|DipoleDeriv=0. 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 17:03:36 2018.