Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10840. 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 21-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_cyclohexadieneB3L.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83591 1.06811 0. C -0.83597 -0.38775 -0.16083 C -1.9863 -1.07877 -0.12925 C -3.30927 -0.40754 0.10435 C -3.30922 1.08807 -0.26518 C -1.98619 1.75921 -0.03159 H 0.12843 1.54839 0.14593 H 0.12834 -0.8681 -0.30676 H -2.01963 -2.15948 -0.24017 H -4.10892 -0.92601 -0.45945 H -3.56903 1.20623 -1.34002 H -2.01945 2.83992 0.07934 H -4.10883 1.60659 0.29862 H -3.56908 -0.52569 1.17919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1073 estimate D2E/DX2 ! ! R10 R(4,14) 1.1121 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1121 estimate D2E/DX2 ! ! R13 R(5,13) 1.1073 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6062 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9923 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.4013 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6063 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9922 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4013 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.905 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3948 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.675 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3638 estimate D2E/DX2 ! ! A11 A(3,4,10) 110.3467 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.9785 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4178 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.5708 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8814 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3638 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5708 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.4179 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.9785 estimate D2E/DX2 ! ! A20 A(6,5,13) 110.3468 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8813 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9049 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3948 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6752 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -10.6558 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 169.2042 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.2041 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -10.9359 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.5708 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.6702 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.5771 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.4777 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.571 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.67 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.5769 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.4778 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.4344 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 146.5579 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -98.1534 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -158.3465 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -35.223 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 80.0657 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -32.6713 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 88.0206 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -156.3048 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -156.3047 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -35.6128 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 80.0618 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 88.0206 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -151.2876 estimate D2E/DX2 ! ! D27 D(14,4,5,13) -35.613 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 23.4341 estimate D2E/DX2 ! ! D29 D(4,5,6,12) -158.3465 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -98.1536 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 80.0658 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 146.5578 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -35.2228 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 -0.835913 1.068111 0.000000 2 6 0 -0.835966 -0.387753 -0.160832 3 6 0 -1.986295 -1.078770 -0.129247 4 6 0 -3.309267 -0.407541 0.104347 5 6 0 -3.309217 1.088068 -0.265178 6 6 0 -1.986194 1.759210 -0.031586 7 1 0 0.128432 1.548388 0.145933 8 1 0 0.128345 -0.868098 -0.306764 9 1 0 -2.019627 -2.159480 -0.240171 10 1 0 -4.108916 -0.926011 -0.459450 11 1 0 -3.569027 1.206233 -1.340019 12 1 0 -2.019449 2.839922 0.079340 13 1 0 -4.108831 1.606592 0.298619 14 1 0 -3.569082 -0.525689 1.179188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464721 0.000000 3 C 2.439094 1.342296 0.000000 4 C 2.881999 2.487555 1.501789 0.000000 5 C 2.487559 2.881997 2.542398 1.540583 0.000000 6 C 1.342297 2.439094 2.839660 2.542402 1.501794 7 H 1.087163 2.184676 3.383748 3.955397 3.492612 8 H 2.184675 1.087163 2.132510 3.492607 3.955395 9 H 3.446187 2.132221 1.086899 2.202534 3.494315 10 H 3.860073 3.330330 2.153576 1.107302 2.175724 11 H 3.047071 3.376521 3.031872 2.181269 1.112091 12 H 2.132221 3.446186 3.924380 3.494320 2.202541 13 H 3.330334 3.860072 3.449550 2.175724 1.107302 14 H 3.376521 3.047065 2.126762 1.112091 2.181269 6 7 8 9 10 6 C 0.000000 7 H 2.132511 0.000000 8 H 3.383747 2.458524 0.000000 9 H 3.924380 4.302501 2.507167 0.000000 10 H 3.449555 4.944113 4.240407 2.436115 0.000000 11 H 2.126768 3.999541 4.363602 3.865014 2.369250 12 H 1.086899 2.507167 4.302500 5.009602 4.340325 13 H 2.153582 4.240413 4.944112 4.340319 2.643624 14 H 3.031876 4.363602 3.999533 2.661703 1.771105 11 12 13 14 11 H 0.000000 12 H 2.661712 0.000000 13 H 1.771104 2.436125 0.000000 14 H 3.057116 3.865018 2.369252 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 -1.271252 -0.727889 0.080416 2 6 0 -1.271200 0.727975 -0.080416 3 6 0 -0.120871 1.418993 -0.048831 4 6 0 1.202101 0.747765 0.184763 5 6 0 1.202052 -0.747844 -0.184762 6 6 0 -0.120970 -1.418987 0.048830 7 1 0 -2.235596 -1.208167 0.226349 8 1 0 -2.235511 1.208319 -0.226348 9 1 0 -0.087540 2.499703 -0.159755 10 1 0 2.001750 1.266235 -0.379034 11 1 0 1.461862 -0.866009 -1.259603 12 1 0 -0.087714 -2.499699 0.159756 13 1 0 2.001667 -1.266368 0.379035 14 1 0 1.461916 0.865913 1.259604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833680 5.0088070 2.6464003 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 218.3747787545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.417423878 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18067 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47834 -0.44082 -0.41872 Alpha occ. eigenvalues -- -0.40869 -0.38389 -0.36356 -0.32910 -0.31183 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09756 0.13410 0.13701 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17485 0.19443 0.21600 Alpha virt. eigenvalues -- 0.23698 0.26268 0.26645 0.34701 0.42522 Alpha virt. eigenvalues -- 0.48709 0.50159 0.52890 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60851 0.61082 0.63701 0.64832 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71691 0.73291 0.76723 Alpha virt. eigenvalues -- 0.83291 0.85242 0.85690 0.86745 0.87675 Alpha virt. eigenvalues -- 0.90704 0.91015 0.93846 0.94478 0.96799 Alpha virt. eigenvalues -- 1.04694 1.06101 1.07632 1.16828 1.23556 Alpha virt. eigenvalues -- 1.34779 1.36552 1.41147 1.49503 1.51541 Alpha virt. eigenvalues -- 1.58331 1.62056 1.72417 1.75251 1.85139 Alpha virt. eigenvalues -- 1.87236 1.87535 1.93259 1.96216 2.00910 Alpha virt. eigenvalues -- 2.04284 2.06394 2.16610 2.19665 2.21813 Alpha virt. eigenvalues -- 2.23964 2.33841 2.36176 2.39484 2.51286 Alpha virt. eigenvalues -- 2.54002 2.56758 2.61863 2.67865 2.69151 Alpha virt. eigenvalues -- 2.74927 2.96030 3.20042 4.09492 4.16569 Alpha virt. eigenvalues -- 4.17129 4.36371 4.39079 4.62027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825979 0.429187 -0.031660 -0.028920 -0.030649 0.670226 2 C 0.429187 4.825978 0.670227 -0.030649 -0.028920 -0.031660 3 C -0.031660 0.670227 4.922825 0.372526 -0.028673 -0.037682 4 C -0.028920 -0.030649 0.372526 5.040157 0.362536 -0.028672 5 C -0.030649 -0.028920 -0.028673 0.362536 5.040158 0.372525 6 C 0.670226 -0.031660 -0.037682 -0.028672 0.372525 4.922827 7 H 0.361993 -0.049160 0.006189 -0.000089 0.006349 -0.049846 8 H -0.049160 0.361993 -0.049846 0.006349 -0.000089 0.006189 9 H 0.005226 -0.035666 0.361649 -0.055428 0.004288 0.000227 10 H 0.000788 0.002301 -0.030313 0.365515 -0.032528 0.003501 11 H -0.006255 0.003189 0.001169 -0.035400 0.360141 -0.041578 12 H -0.035666 0.005226 0.000227 0.004288 -0.055427 0.361649 13 H 0.002301 0.000788 0.003501 -0.032528 0.365515 -0.030312 14 H 0.003189 -0.006256 -0.041578 0.360141 -0.035400 0.001170 7 8 9 10 11 12 1 C 0.361993 -0.049160 0.005226 0.000788 -0.006255 -0.035666 2 C -0.049160 0.361993 -0.035666 0.002301 0.003189 0.005226 3 C 0.006189 -0.049846 0.361649 -0.030313 0.001169 0.000227 4 C -0.000089 0.006349 -0.055428 0.365515 -0.035400 0.004288 5 C 0.006349 -0.000089 0.004288 -0.032528 0.360141 -0.055427 6 C -0.049846 0.006189 0.000227 0.003501 -0.041578 0.361649 7 H 0.615749 -0.005757 -0.000167 0.000009 -0.000180 -0.007566 8 H -0.005757 0.615750 -0.007566 -0.000145 0.000013 -0.000167 9 H -0.000167 -0.007566 0.604640 -0.004143 -0.000052 0.000012 10 H 0.000009 -0.000145 -0.004143 0.601006 -0.009099 -0.000150 11 H -0.000180 0.000013 -0.000052 -0.009099 0.609722 0.002233 12 H -0.007566 -0.000167 0.000012 -0.000150 0.002233 0.604639 13 H -0.000145 0.000009 -0.000150 0.001297 -0.037900 -0.004142 14 H 0.000013 -0.000180 0.002233 -0.037900 0.006398 -0.000052 13 14 1 C 0.002301 0.003189 2 C 0.000788 -0.006256 3 C 0.003501 -0.041578 4 C -0.032528 0.360141 5 C 0.365515 -0.035400 6 C -0.030312 0.001170 7 H -0.000145 0.000013 8 H 0.000009 -0.000180 9 H -0.000150 0.002233 10 H 0.001297 -0.037900 11 H -0.037900 0.006398 12 H -0.004142 -0.000052 13 H 0.601006 -0.009099 14 H -0.009099 0.609722 Mulliken charges: 1 1 C -0.116578 2 C -0.116578 3 C -0.118562 4 C -0.299825 5 C -0.299825 6 C -0.118563 7 H 0.122608 8 H 0.122608 9 H 0.124897 10 H 0.139860 11 H 0.147600 12 H 0.124897 13 H 0.139860 14 H 0.147601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006030 2 C 0.006030 3 C 0.006335 4 C -0.012364 5 C -0.012365 6 C 0.006334 Electronic spatial extent (au): = 510.8937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1718 YY= -34.7564 ZZ= -38.5369 XY= 0.0000 XZ= 0.0000 YZ= -0.4010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6499 YY= 1.0653 ZZ= -2.7152 XY= 0.0000 XZ= 0.0000 YZ= -0.4010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6503 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.6964 XXY= 0.0002 XXZ= 0.0000 XZZ= 2.9708 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9472 YYYY= -298.6285 ZZZZ= -58.1598 XXXY= -0.0002 XXXZ= -0.0003 YYYX= 0.0004 YYYZ= -3.7741 ZZZX= 0.0001 ZZZY= 1.5741 XXYY= -104.0296 XXZZ= -65.0925 YYZZ= -66.6056 XXYZ= -2.9548 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 2.183747787545D+02 E-N=-9.765340129638D+02 KE= 2.310710493593D+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 -0.001115302 -0.000084367 0.001536643 2 6 -0.001113676 0.000085071 -0.001536749 3 6 0.001500665 -0.004621606 -0.003897330 4 6 -0.008439868 -0.000094722 0.004655329 5 6 -0.008437838 0.000096964 -0.004655513 6 6 0.001499586 0.004619327 0.003897272 7 1 -0.001280087 0.003307348 -0.000430524 8 1 -0.001280202 -0.003307479 0.000430437 9 1 0.004398486 -0.001330559 0.000340859 10 1 0.004466438 0.002305442 0.004548406 11 1 0.000468720 -0.000101982 0.005058660 12 1 0.004398178 0.001330258 -0.000340985 13 1 0.004466568 -0.002305635 -0.004548215 14 1 0.000468333 0.000101940 -0.005058290 ------------------------------------------------------------------- Cartesian Forces: Max 0.008439868 RMS 0.003388075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620871 RMS 0.002402147 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09547 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27769 0.31024 0.31652 Eigenvalues --- 0.32380 0.32380 0.32887 0.32887 0.35143 Eigenvalues --- 0.35143 0.35173 0.35174 0.35486 0.53756 Eigenvalues --- 0.55621 RFO step: Lambda=-2.16657386D-03 EMin= 5.33837020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02477529 RMS(Int)= 0.00052405 Iteration 2 RMS(Cart)= 0.00054324 RMS(Int)= 0.00025749 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76792 0.00395 0.00000 0.01204 0.01212 2.78004 R2 2.53657 -0.00179 0.00000 -0.00275 -0.00269 2.53389 R3 2.05444 0.00027 0.00000 0.00076 0.00076 2.05520 R4 2.53657 -0.00179 0.00000 -0.00275 -0.00268 2.53389 R5 2.05444 0.00027 0.00000 0.00076 0.00076 2.05520 R6 2.83797 0.00594 0.00000 0.01764 0.01764 2.85561 R7 2.05394 0.00115 0.00000 0.00326 0.00326 2.05720 R8 2.91128 0.00331 0.00000 0.01025 0.01006 2.92134 R9 2.09250 -0.00662 0.00000 -0.02000 -0.02000 2.07250 R10 2.10155 -0.00501 0.00000 -0.01537 -0.01537 2.08618 R11 2.83798 0.00594 0.00000 0.01763 0.01763 2.85561 R12 2.10155 -0.00501 0.00000 -0.01537 -0.01537 2.08618 R13 2.09250 -0.00662 0.00000 -0.02000 -0.02000 2.07250 R14 2.05394 0.00115 0.00000 0.00326 0.00326 2.05720 A1 2.10498 0.00167 0.00000 0.00535 0.00523 2.11021 A2 2.04190 0.00276 0.00000 0.01952 0.01938 2.06128 A3 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A4 2.10498 0.00167 0.00000 0.00535 0.00523 2.11021 A5 2.04190 0.00276 0.00000 0.01952 0.01938 2.06128 A6 2.13631 -0.00443 0.00000 -0.02481 -0.02494 2.11137 A7 2.12764 -0.00197 0.00000 -0.01438 -0.01466 2.11298 A8 2.13619 -0.00350 0.00000 -0.02107 -0.02122 2.11497 A9 2.01891 0.00546 0.00000 0.03435 0.03411 2.05302 A10 1.97857 0.00002 0.00000 -0.00628 -0.00680 1.97177 A11 1.92591 -0.00071 0.00000 -0.00317 -0.00316 1.92275 A12 1.88458 0.00056 0.00000 0.00733 0.00768 1.89226 A13 1.90970 0.00067 0.00000 0.00587 0.00617 1.91587 A14 1.91237 0.00013 0.00000 0.00578 0.00576 1.91813 A15 1.84798 -0.00071 0.00000 -0.00973 -0.00980 1.83818 A16 1.97857 0.00002 0.00000 -0.00628 -0.00680 1.97177 A17 1.91237 0.00013 0.00000 0.00578 0.00576 1.91813 A18 1.90970 0.00067 0.00000 0.00587 0.00617 1.91587 A19 1.88458 0.00056 0.00000 0.00733 0.00768 1.89226 A20 1.92591 -0.00071 0.00000 -0.00317 -0.00317 1.92275 A21 1.84798 -0.00071 0.00000 -0.00972 -0.00979 1.83818 A22 2.12764 -0.00197 0.00000 -0.01437 -0.01466 2.11298 A23 2.13619 -0.00350 0.00000 -0.02107 -0.02122 2.11497 A24 2.01891 0.00546 0.00000 0.03435 0.03411 2.05302 D1 -0.18598 -0.00065 0.00000 -0.02420 -0.02447 -0.21045 D2 2.95317 0.00002 0.00000 0.00541 0.00544 2.95861 D3 2.95317 0.00002 0.00000 0.00541 0.00544 2.95861 D4 -0.19087 0.00069 0.00000 0.03502 0.03534 -0.15553 D5 -0.02742 0.00014 0.00000 0.00103 0.00115 -0.02627 D6 -3.13584 0.00080 0.00000 0.04181 0.04105 -3.09478 D7 3.11676 -0.00057 0.00000 -0.03029 -0.02968 3.08707 D8 0.00834 0.00009 0.00000 0.01050 0.01022 0.01856 D9 -0.02742 0.00014 0.00000 0.00103 0.00115 -0.02627 D10 -3.13583 0.00080 0.00000 0.04181 0.04105 -3.09478 D11 3.11675 -0.00057 0.00000 -0.03029 -0.02968 3.08708 D12 0.00834 0.00009 0.00000 0.01049 0.01022 0.01856 D13 0.40901 0.00057 0.00000 0.03969 0.03963 0.44864 D14 2.55792 0.00092 0.00000 0.04041 0.04040 2.59832 D15 -1.71310 0.00000 0.00000 0.03125 0.03133 -1.68177 D16 -2.76367 -0.00020 0.00000 0.00056 0.00015 -2.76352 D17 -0.61476 0.00015 0.00000 0.00128 0.00092 -0.61384 D18 1.39741 -0.00077 0.00000 -0.00788 -0.00815 1.38925 D19 -0.57022 -0.00121 0.00000 -0.05997 -0.06025 -0.63047 D20 1.53625 -0.00039 0.00000 -0.05068 -0.05090 1.48535 D21 -2.72803 -0.00080 0.00000 -0.05580 -0.05593 -2.78396 D22 -2.72803 -0.00080 0.00000 -0.05581 -0.05593 -2.78396 D23 -0.62156 0.00002 0.00000 -0.04652 -0.04658 -0.66814 D24 1.39734 -0.00039 0.00000 -0.05164 -0.05161 1.34574 D25 1.53625 -0.00039 0.00000 -0.05068 -0.05090 1.48535 D26 -2.64047 0.00042 0.00000 -0.04139 -0.04155 -2.68201 D27 -0.62156 0.00002 0.00000 -0.04651 -0.04658 -0.66814 D28 0.40900 0.00057 0.00000 0.03970 0.03964 0.44864 D29 -2.76367 -0.00020 0.00000 0.00056 0.00015 -2.76352 D30 -1.71310 0.00000 0.00000 0.03126 0.03133 -1.68177 D31 1.39741 -0.00077 0.00000 -0.00788 -0.00816 1.38926 D32 2.55792 0.00092 0.00000 0.04042 0.04041 2.59832 D33 -0.61475 0.00015 0.00000 0.00128 0.00092 -0.61384 Item Value Threshold Converged? Maximum Force 0.006621 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089141 0.001800 NO RMS Displacement 0.024910 0.001200 NO Predicted change in Energy=-1.134004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846199 1.069092 0.018299 2 6 0 -0.846250 -0.388733 -0.179132 3 6 0 -1.990397 -1.087396 -0.151818 4 6 0 -3.313080 -0.407386 0.115736 5 6 0 -3.313028 1.087915 -0.276567 6 6 0 -1.990298 1.767834 -0.009013 7 1 0 0.110266 1.566719 0.160903 8 1 0 0.110181 -0.886427 -0.321737 9 1 0 -1.991533 -2.171189 -0.254250 10 1 0 -4.120212 -0.929428 -0.412279 11 1 0 -3.549459 1.194908 -1.349590 12 1 0 -1.991359 2.851627 0.093421 13 1 0 -4.120124 1.610014 0.251448 14 1 0 -3.549519 -0.514362 1.188759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471133 0.000000 3 C 2.447155 1.340876 0.000000 4 C 2.876626 2.484461 1.511122 0.000000 5 C 2.484461 2.876627 2.548901 1.545907 0.000000 6 C 1.340876 2.447155 2.858799 2.548901 1.511123 7 H 1.087564 2.203257 3.399251 3.952016 3.484190 8 H 2.203257 1.087564 2.117000 3.484190 3.952016 9 H 3.447534 2.120015 1.088623 2.234811 3.516904 10 H 3.859875 3.326490 2.151490 1.096718 2.177071 11 H 3.032254 3.344433 3.012349 2.184125 1.103959 12 H 2.120016 3.447535 3.946650 3.516903 2.234811 13 H 3.326490 3.859876 3.460402 2.177072 1.096718 14 H 3.344434 3.032255 2.134567 1.103959 2.184125 6 7 8 9 10 6 C 0.000000 7 H 2.116999 0.000000 8 H 3.399251 2.500174 0.000000 9 H 3.946650 4.308349 2.464218 0.000000 10 H 3.460402 4.945325 4.231581 2.469457 0.000000 11 H 2.134567 3.976609 4.333752 3.867494 2.391049 12 H 1.088623 2.464218 4.308350 5.034835 4.368538 13 H 2.151489 4.231580 4.945325 4.368539 2.624747 14 H 3.012349 4.333753 3.976611 2.693450 1.749655 11 12 13 14 11 H 0.000000 12 H 2.693450 0.000000 13 H 1.749655 2.469456 0.000000 14 H 3.060199 3.867494 2.391049 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 -1.265074 -0.729748 0.092382 2 6 0 -1.265080 0.729737 -0.092383 3 6 0 -0.120961 1.428181 -0.059003 4 6 0 1.201749 0.745925 0.202636 5 6 0 1.201756 -0.745914 -0.202636 6 6 0 -0.120948 -1.428182 0.059005 7 1 0 -2.221519 -1.228632 0.230660 8 1 0 -2.221531 1.228612 -0.230661 9 1 0 -0.119867 2.512822 -0.152022 10 1 0 2.008861 1.272563 -0.320827 11 1 0 1.438190 -0.843576 -1.276548 12 1 0 -0.119844 -2.512823 0.152024 13 1 0 2.008872 -1.272546 0.320825 14 1 0 1.438185 0.843589 1.276547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298838 5.0255562 2.6432304 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 218.1160396080 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001404 0.000000 -0.000019 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418610249 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001300944 -0.002743298 -0.001194129 2 6 0.001301141 0.002743417 0.001194176 3 6 -0.001752092 -0.000970483 -0.000035531 4 6 -0.000728966 0.000830442 0.000523239 5 6 -0.000728601 -0.000830146 -0.000523086 6 6 -0.001752149 0.000970232 0.000035303 7 1 -0.000188356 0.000493323 0.000203428 8 1 -0.000188467 -0.000493318 -0.000203390 9 1 0.000936832 0.000383482 -0.000530531 10 1 -0.000359966 0.000385421 -0.000028132 11 1 0.000791408 -0.000560918 0.000217019 12 1 0.000936878 -0.000383464 0.000530551 13 1 -0.000360116 -0.000385510 0.000028138 14 1 0.000791511 0.000560820 -0.000217055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743417 RMS 0.000952322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056689 RMS 0.000495900 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5729D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05904 0.09465 0.09518 0.09751 0.12182 Eigenvalues --- 0.13972 0.15957 0.15996 0.15998 0.20853 Eigenvalues --- 0.21216 0.21999 0.28132 0.30892 0.31015 Eigenvalues --- 0.32236 0.32380 0.32887 0.33072 0.35141 Eigenvalues --- 0.35143 0.35173 0.35190 0.37429 0.53753 Eigenvalues --- 0.56296 RFO step: Lambda=-2.36542152D-04 EMin= 5.05422078D-03 Quartic linear search produced a step of 0.10526. Iteration 1 RMS(Cart)= 0.02033508 RMS(Int)= 0.00023678 Iteration 2 RMS(Cart)= 0.00026411 RMS(Int)= 0.00007429 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77577 R2 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85561 0.00045 0.00186 0.00089 0.00272 2.85833 R7 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 R8 2.92134 -0.00139 0.00106 -0.00651 -0.00553 2.91581 R9 2.07250 0.00010 -0.00211 0.00059 -0.00151 2.07098 R10 2.08618 -0.00044 -0.00162 -0.00127 -0.00289 2.08329 R11 2.85561 0.00045 0.00186 0.00089 0.00272 2.85833 R12 2.08618 -0.00044 -0.00162 -0.00127 -0.00289 2.08329 R13 2.07250 0.00010 -0.00211 0.00059 -0.00151 2.07098 R14 2.05720 -0.00033 0.00034 -0.00109 -0.00074 2.05646 A1 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10941 A2 2.06128 0.00058 0.00204 0.00424 0.00629 2.06756 A3 2.11137 -0.00052 -0.00263 -0.00273 -0.00535 2.10601 A4 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10941 A5 2.06128 0.00058 0.00204 0.00424 0.00629 2.06756 A6 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A7 2.11298 0.00009 -0.00154 -0.00218 -0.00388 2.10910 A8 2.11497 -0.00108 -0.00223 -0.00561 -0.00780 2.10717 A9 2.05302 0.00099 0.00359 0.00776 0.01138 2.06440 A10 1.97177 -0.00007 -0.00072 -0.00597 -0.00698 1.96479 A11 1.92275 0.00034 -0.00033 0.00653 0.00627 1.92902 A12 1.89226 0.00000 0.00081 -0.00158 -0.00070 1.89156 A13 1.91587 -0.00042 0.00065 -0.00199 -0.00121 1.91466 A14 1.91813 -0.00011 0.00061 -0.00209 -0.00146 1.91668 A15 1.83818 0.00029 -0.00103 0.00594 0.00486 1.84305 A16 1.97177 -0.00007 -0.00072 -0.00597 -0.00698 1.96479 A17 1.91813 -0.00011 0.00061 -0.00209 -0.00146 1.91668 A18 1.91587 -0.00042 0.00065 -0.00199 -0.00121 1.91466 A19 1.89226 0.00000 0.00081 -0.00158 -0.00070 1.89156 A20 1.92275 0.00034 -0.00033 0.00653 0.00627 1.92902 A21 1.83818 0.00029 -0.00103 0.00594 0.00486 1.84305 A22 2.11298 0.00009 -0.00154 -0.00218 -0.00388 2.10910 A23 2.11497 -0.00108 -0.00223 -0.00561 -0.00780 2.10717 A24 2.05302 0.00099 0.00359 0.00776 0.01138 2.06440 D1 -0.21045 0.00021 -0.00258 0.00027 -0.00231 -0.21275 D2 2.95861 0.00001 0.00057 -0.00895 -0.00838 2.95023 D3 2.95861 0.00001 0.00057 -0.00895 -0.00838 2.95023 D4 -0.15553 -0.00018 0.00372 -0.01817 -0.01445 -0.16998 D5 -0.02627 -0.00010 0.00012 -0.00967 -0.00953 -0.03579 D6 -3.09478 -0.00021 0.00432 -0.00951 -0.00529 -3.10007 D7 3.08707 0.00011 -0.00312 -0.00007 -0.00313 3.08394 D8 0.01856 0.00001 0.00108 0.00009 0.00110 0.01966 D9 -0.02627 -0.00010 0.00012 -0.00968 -0.00953 -0.03579 D10 -3.09478 -0.00021 0.00432 -0.00950 -0.00529 -3.10007 D11 3.08708 0.00011 -0.00312 -0.00008 -0.00314 3.08394 D12 0.01856 0.00001 0.00108 0.00009 0.00110 0.01966 D13 0.44864 0.00024 0.00417 0.02733 0.03148 0.48012 D14 2.59832 -0.00010 0.00425 0.02534 0.02956 2.62788 D15 -1.68177 0.00042 0.00330 0.03504 0.03837 -1.64340 D16 -2.76352 0.00026 0.00002 0.02664 0.02658 -2.73694 D17 -0.61384 -0.00008 0.00010 0.02465 0.02466 -0.58918 D18 1.38925 0.00044 -0.00086 0.03435 0.03347 1.42272 D19 -0.63047 -0.00007 -0.00634 -0.03365 -0.04000 -0.67047 D20 1.48535 -0.00019 -0.00536 -0.04124 -0.04662 1.43873 D21 -2.78396 -0.00014 -0.00589 -0.03640 -0.04228 -2.82624 D22 -2.78396 -0.00014 -0.00589 -0.03640 -0.04228 -2.82624 D23 -0.66814 -0.00027 -0.00490 -0.04399 -0.04891 -0.71705 D24 1.34574 -0.00022 -0.00543 -0.03916 -0.04456 1.30117 D25 1.48535 -0.00019 -0.00536 -0.04124 -0.04662 1.43873 D26 -2.68201 -0.00031 -0.00437 -0.04882 -0.05325 -2.73526 D27 -0.66814 -0.00027 -0.00490 -0.04399 -0.04891 -0.71704 D28 0.44864 0.00024 0.00417 0.02733 0.03148 0.48012 D29 -2.76352 0.00026 0.00002 0.02664 0.02658 -2.73694 D30 -1.68177 0.00042 0.00330 0.03504 0.03837 -1.64340 D31 1.38926 0.00044 -0.00086 0.03435 0.03347 1.42273 D32 2.59832 -0.00010 0.00425 0.02534 0.02956 2.62788 D33 -0.61384 -0.00008 0.00010 0.02465 0.02466 -0.58917 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066727 0.001800 NO RMS Displacement 0.020379 0.001200 NO Predicted change in Energy=-1.313952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849245 1.067198 0.023713 2 6 0 -0.849295 -0.386840 -0.184547 3 6 0 -1.994823 -1.085570 -0.161066 4 6 0 -3.313726 -0.403052 0.126169 5 6 0 -3.313675 1.083582 -0.287000 6 6 0 -1.994724 1.766008 0.000235 7 1 0 0.103588 1.568823 0.177568 8 1 0 0.103503 -0.888530 -0.338401 9 1 0 -1.988726 -2.167563 -0.277252 10 1 0 -4.134747 -0.926324 -0.376968 11 1 0 -3.522936 1.171684 -1.365796 12 1 0 -1.988553 2.848001 0.116422 13 1 0 -4.134659 1.606911 0.216138 14 1 0 -3.522994 -0.491140 1.204965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468877 0.000000 3 C 2.445589 1.342017 0.000000 4 C 2.871551 2.483994 1.512561 0.000000 5 C 2.483994 2.871551 2.541742 1.542981 0.000000 6 C 1.342017 2.445589 2.856137 2.541742 1.512561 7 H 1.087745 2.205386 3.400559 3.945753 3.482666 8 H 2.205386 1.087745 2.115004 3.482667 3.945754 9 H 3.442772 2.116099 1.088230 2.243183 3.510773 10 H 3.863832 3.335006 2.156675 1.095917 2.173011 11 H 3.015009 3.312507 2.980218 2.179340 1.102431 12 H 2.116099 3.442773 3.943351 3.510773 2.243183 13 H 3.335006 3.863833 3.459861 2.173011 1.095917 14 H 3.312508 3.015011 2.134174 1.102431 2.179340 6 7 8 9 10 6 C 0.000000 7 H 2.115004 0.000000 8 H 3.400559 2.510938 0.000000 9 H 3.943351 4.306416 2.452975 0.000000 10 H 3.459860 4.949419 4.238593 2.481133 0.000000 11 H 2.134173 3.961233 4.295472 3.832662 2.398693 12 H 1.088230 2.452976 4.306417 5.030990 4.369795 13 H 2.156675 4.238593 4.949419 4.369795 2.601740 14 H 2.980219 4.295473 3.961234 2.713179 1.751040 11 12 13 14 11 H 0.000000 12 H 2.713179 0.000000 13 H 1.751040 2.481132 0.000000 14 H 3.061666 3.832662 2.398694 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 -1.263875 -0.728296 0.094811 2 6 0 -1.263878 0.728290 -0.094811 3 6 0 -0.118376 1.426705 -0.062385 4 6 0 1.200552 0.740613 0.216086 5 6 0 1.200555 -0.740608 -0.216086 6 6 0 -0.118370 -1.426705 0.062386 7 1 0 -2.216689 -1.231884 0.242229 8 1 0 -2.216695 1.231875 -0.242229 9 1 0 -0.124512 2.510097 -0.164705 10 1 0 2.021553 1.270315 -0.280309 11 1 0 1.409819 -0.814880 -1.295923 12 1 0 -0.124501 -2.510097 0.164707 13 1 0 2.021559 -1.270307 0.280308 14 1 0 1.409818 0.814887 1.295922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416111 5.0270259 2.6531652 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 218.2669795831 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 0.000000 0.000001 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418799654 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602519 -0.001278235 -0.000245392 2 6 0.000602433 0.001278158 0.000245449 3 6 -0.000967356 -0.000331655 0.000304314 4 6 0.000488837 0.000198083 -0.000561833 5 6 0.000488804 -0.000198200 0.000561834 6 6 -0.000967376 0.000331842 -0.000304270 7 1 -0.000011604 -0.000048013 0.000118355 8 1 -0.000011602 0.000048014 -0.000118374 9 1 -0.000000386 0.000162846 -0.000298963 10 1 -0.000447791 -0.000177524 -0.000156647 11 1 0.000335784 -0.000336828 -0.000641577 12 1 -0.000000348 -0.000162836 0.000298937 13 1 -0.000447796 0.000177542 0.000156637 14 1 0.000335882 0.000336806 0.000641530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278235 RMS 0.000478889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031011 RMS 0.000246321 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3799D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02114 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05906 0.09303 0.09441 0.09776 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16166 0.20717 Eigenvalues --- 0.21133 0.21999 0.28049 0.31002 0.31662 Eigenvalues --- 0.32380 0.32866 0.32887 0.34528 0.35143 Eigenvalues --- 0.35148 0.35173 0.35210 0.37839 0.53717 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.53285506D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85349 -0.85349 Iteration 1 RMS(Cart)= 0.03179385 RMS(Int)= 0.00055574 Iteration 2 RMS(Cart)= 0.00062775 RMS(Int)= 0.00017845 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77577 -0.00103 -0.00364 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00184 0.00104 0.00297 2.53902 R3 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00184 0.00104 0.00297 2.53902 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00232 -0.00237 -0.00011 2.85822 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05586 R8 2.91581 -0.00049 -0.00472 -0.00041 -0.00530 2.91051 R9 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R10 2.08329 0.00054 -0.00246 0.00294 0.00047 2.08377 R11 2.85833 -0.00039 0.00232 -0.00236 -0.00011 2.85822 R12 2.08329 0.00054 -0.00246 0.00294 0.00047 2.08377 R13 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05586 A1 2.10941 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A2 2.06756 0.00000 0.00537 -0.00070 0.00475 2.07232 A3 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10311 A4 2.10941 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A5 2.06756 0.00000 0.00537 -0.00070 0.00475 2.07232 A6 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10311 A7 2.10910 -0.00003 -0.00331 -0.00349 -0.00720 2.10190 A8 2.10717 -0.00003 -0.00666 0.00357 -0.00288 2.10429 A9 2.06440 0.00007 0.00971 0.00013 0.01004 2.07444 A10 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A11 1.92902 0.00000 0.00535 0.00088 0.00646 1.93548 A12 1.89156 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A13 1.91466 -0.00007 -0.00104 0.00308 0.00234 1.91700 A14 1.91668 -0.00017 -0.00124 -0.00166 -0.00282 1.91386 A15 1.84305 0.00017 0.00415 0.00224 0.00629 1.84933 A16 1.96479 0.00004 -0.00596 -0.00399 -0.01069 1.95410 A17 1.91668 -0.00017 -0.00124 -0.00166 -0.00282 1.91385 A18 1.91466 -0.00007 -0.00104 0.00308 0.00234 1.91700 A19 1.89156 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A20 1.92902 0.00000 0.00535 0.00088 0.00646 1.93548 A21 1.84305 0.00017 0.00415 0.00224 0.00629 1.84933 A22 2.10910 -0.00003 -0.00331 -0.00349 -0.00720 2.10191 A23 2.10717 -0.00003 -0.00666 0.00357 -0.00288 2.10429 A24 2.06440 0.00007 0.00971 0.00013 0.01004 2.07444 D1 -0.21275 -0.00007 -0.00197 -0.02007 -0.02195 -0.23470 D2 2.95023 -0.00008 -0.00715 -0.01339 -0.02052 2.92971 D3 2.95023 -0.00008 -0.00715 -0.01339 -0.02051 2.92971 D4 -0.16998 -0.00009 -0.01233 -0.00672 -0.01908 -0.18906 D5 -0.03579 0.00006 -0.00813 0.00724 -0.00087 -0.03667 D6 -3.10007 -0.00002 -0.00452 0.00396 -0.00063 -3.10070 D7 3.08394 0.00007 -0.00267 0.00039 -0.00224 3.08170 D8 0.01966 -0.00002 0.00094 -0.00289 -0.00200 0.01767 D9 -0.03579 0.00006 -0.00813 0.00725 -0.00087 -0.03667 D10 -3.10007 -0.00002 -0.00451 0.00395 -0.00063 -3.10070 D11 3.08394 0.00007 -0.00268 0.00040 -0.00224 3.08170 D12 0.01966 -0.00002 0.00094 -0.00289 -0.00200 0.01767 D13 0.48012 0.00007 0.02687 0.01539 0.04215 0.52227 D14 2.62788 0.00000 0.02523 0.01717 0.04226 2.67014 D15 -1.64340 0.00023 0.03275 0.02021 0.05298 -1.59043 D16 -2.73694 0.00014 0.02269 0.01875 0.04137 -2.69557 D17 -0.58918 0.00008 0.02105 0.02054 0.04148 -0.54770 D18 1.42272 0.00031 0.02857 0.02358 0.05219 1.47492 D19 -0.67047 -0.00012 -0.03414 -0.02664 -0.06073 -0.73120 D20 1.43873 -0.00017 -0.03979 -0.03074 -0.07056 1.36816 D21 -2.82624 -0.00010 -0.03609 -0.02722 -0.06325 -2.88949 D22 -2.82624 -0.00010 -0.03608 -0.02723 -0.06325 -2.88949 D23 -0.71705 -0.00014 -0.04174 -0.03133 -0.07308 -0.79013 D24 1.30117 -0.00007 -0.03803 -0.02781 -0.06577 1.23540 D25 1.43873 -0.00017 -0.03979 -0.03074 -0.07056 1.36816 D26 -2.73526 -0.00021 -0.04545 -0.03484 -0.08040 -2.81566 D27 -0.71704 -0.00014 -0.04174 -0.03133 -0.07308 -0.79013 D28 0.48012 0.00007 0.02687 0.01539 0.04215 0.52227 D29 -2.73694 0.00014 0.02269 0.01875 0.04137 -2.69557 D30 -1.64340 0.00023 0.03275 0.02021 0.05298 -1.59043 D31 1.42273 0.00031 0.02857 0.02358 0.05219 1.47492 D32 2.62788 0.00000 0.02523 0.01717 0.04226 2.67015 D33 -0.58917 0.00008 0.02105 0.02054 0.04148 -0.54769 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.105022 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-9.166026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854976 1.064106 0.036695 2 6 0 -0.855026 -0.383747 -0.197527 3 6 0 -2.001768 -1.083499 -0.173787 4 6 0 -3.311786 -0.396854 0.142501 5 6 0 -3.311735 1.077384 -0.303331 6 6 0 -2.001669 1.763938 0.012956 7 1 0 0.094626 1.565956 0.209086 8 1 0 0.094541 -0.885662 -0.369920 9 1 0 -1.994216 -2.162799 -0.310231 10 1 0 -4.152284 -0.925663 -0.321393 11 1 0 -3.480212 1.135809 -1.391499 12 1 0 -1.994043 2.843237 0.149401 13 1 0 -4.152196 1.606251 0.160562 14 1 0 -3.480267 -0.455268 1.230668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466676 0.000000 3 C 2.443695 1.343590 0.000000 4 C 2.860335 2.480214 1.512503 0.000000 5 C 2.480213 2.860335 2.530259 1.540177 0.000000 6 C 1.343590 2.443694 2.853554 2.530259 1.512503 7 H 1.087803 2.206471 3.400158 3.932010 3.479162 8 H 2.206471 1.087803 2.114738 3.479162 3.932009 9 H 3.439643 2.115534 1.087917 2.249337 3.497812 10 H 3.867771 3.343789 2.161347 1.096026 2.172337 11 H 2.989438 3.259788 2.931544 2.174989 1.102682 12 H 2.115534 3.439643 3.940021 3.497812 2.249336 13 H 3.343789 3.867771 3.459897 2.172337 1.096026 14 H 3.259790 2.989440 2.133806 1.102682 2.174990 6 7 8 9 10 6 C 0.000000 7 H 2.114738 0.000000 8 H 3.400158 2.519064 0.000000 9 H 3.940021 4.305412 2.448989 0.000000 10 H 3.459897 4.952355 4.247291 2.487547 0.000000 11 H 2.133806 3.940351 4.231882 3.775995 2.417948 12 H 1.087917 2.448989 4.305412 5.027093 4.368553 13 H 2.161347 4.247291 4.952355 4.368554 2.577376 14 H 2.931544 4.231884 3.940352 2.738317 1.755498 11 12 13 14 11 H 0.000000 12 H 2.738317 0.000000 13 H 1.755498 2.487546 0.000000 14 H 3.067130 3.775995 2.417949 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 -1.260586 -0.726076 0.102947 2 6 0 -1.260585 0.726077 -0.102947 3 6 0 -0.113868 1.425271 -0.065542 4 6 0 1.196174 0.732623 0.237273 5 6 0 1.196173 -0.732625 -0.237273 6 6 0 -0.113869 -1.425271 0.065542 7 1 0 -2.210171 -1.231230 0.265502 8 1 0 -2.210169 1.231232 -0.265502 9 1 0 -0.121456 2.507030 -0.180876 10 1 0 2.036654 1.270422 -0.216203 11 1 0 1.364652 -0.769776 -1.326374 12 1 0 -0.121458 -2.507030 0.180878 13 1 0 2.036653 -1.270423 0.216201 14 1 0 1.364654 0.769775 1.326374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529528 5.0396800 2.6713793 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 218.5264576181 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002180 0.000000 0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -233.418898456 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200946 0.000501830 -0.000097456 2 6 -0.000201075 -0.000501927 0.000097451 3 6 0.000395658 0.000269671 0.000304144 4 6 0.000411176 -0.000123780 -0.000860190 5 6 0.000410912 0.000123542 0.000860143 6 6 0.000395781 -0.000269429 -0.000304089 7 1 0.000146783 -0.000378845 0.000093316 8 1 0.000146831 0.000378853 -0.000093298 9 1 -0.000465573 0.000026670 -0.000111078 10 1 -0.000155313 -0.000228590 -0.000060388 11 1 -0.000131696 -0.000192251 -0.000522995 12 1 -0.000465565 -0.000026668 0.000111051 13 1 -0.000155287 0.000228621 0.000060392 14 1 -0.000131685 0.000192302 0.000522996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860190 RMS 0.000335169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525376 RMS 0.000191126 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.88D-05 DEPred=-9.17D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 9.0479D-01 7.9799D-01 Trust test= 1.08D+00 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02110 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09109 0.09332 0.09747 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17843 0.20517 Eigenvalues --- 0.21003 0.21999 0.27900 0.30979 0.31596 Eigenvalues --- 0.32380 0.32887 0.32919 0.35089 0.35143 Eigenvalues --- 0.35173 0.35180 0.35465 0.37389 0.53658 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.66718718D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20108 -0.49656 0.29548 Iteration 1 RMS(Cart)= 0.00260088 RMS(Int)= 0.00004227 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00042 -0.00010 0.00028 2.77189 R2 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85822 -0.00026 -0.00083 0.00043 -0.00037 2.85785 R7 2.05586 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91051 -0.00015 0.00057 -0.00131 -0.00070 2.90981 R9 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R10 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R11 2.85822 -0.00026 -0.00083 0.00043 -0.00037 2.85784 R12 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R13 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R14 2.05586 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07232 -0.00038 -0.00090 -0.00132 -0.00224 2.07008 A3 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07232 -0.00038 -0.00090 -0.00132 -0.00224 2.07008 A6 2.10311 0.00043 0.00100 0.00160 0.00258 2.10569 A7 2.10190 0.00001 -0.00030 0.00033 0.00012 2.10202 A8 2.10429 0.00045 0.00172 0.00101 0.00269 2.10697 A9 2.07444 -0.00046 -0.00134 -0.00104 -0.00243 2.07201 A10 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A11 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93533 A12 1.89089 0.00009 0.00007 0.00109 0.00114 1.89202 A13 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A14 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A15 1.84933 0.00002 -0.00017 0.00013 -0.00002 1.84932 A16 1.95410 0.00005 -0.00009 -0.00013 -0.00004 1.95406 A17 1.91385 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A18 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A19 1.89089 0.00009 0.00007 0.00109 0.00114 1.89202 A20 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93533 A21 1.84933 0.00002 -0.00017 0.00013 -0.00002 1.84932 A22 2.10191 0.00001 -0.00030 0.00033 0.00012 2.10202 A23 2.10429 0.00045 0.00172 0.00101 0.00269 2.10697 A24 2.07444 -0.00046 -0.00134 -0.00104 -0.00243 2.07201 D1 -0.23470 -0.00002 -0.00373 0.00212 -0.00164 -0.23634 D2 2.92971 -0.00006 -0.00165 -0.00332 -0.00497 2.92474 D3 2.92971 -0.00006 -0.00165 -0.00332 -0.00497 2.92474 D4 -0.18906 -0.00010 0.00043 -0.00875 -0.00831 -0.19736 D5 -0.03667 0.00003 0.00264 -0.00151 0.00112 -0.03555 D6 -3.10070 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D7 3.08170 0.00006 0.00048 0.00398 0.00445 3.08615 D8 0.01767 0.00002 -0.00073 -0.00063 -0.00134 0.01633 D9 -0.03667 0.00003 0.00264 -0.00151 0.00112 -0.03555 D10 -3.10070 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D11 3.08170 0.00006 0.00048 0.00398 0.00445 3.08615 D12 0.01767 0.00002 -0.00073 -0.00063 -0.00134 0.01633 D13 0.52227 -0.00006 -0.00083 0.00072 -0.00009 0.52218 D14 2.67014 0.00004 -0.00024 0.00155 0.00134 2.67149 D15 -1.59043 0.00008 -0.00068 0.00260 0.00190 -1.58852 D16 -2.69557 0.00003 0.00046 0.00534 0.00581 -2.68976 D17 -0.54770 0.00013 0.00105 0.00617 0.00725 -0.54045 D18 1.47492 0.00017 0.00061 0.00722 0.00781 1.48273 D19 -0.73120 0.00003 -0.00039 0.00000 -0.00042 -0.73162 D20 1.36816 0.00005 -0.00041 -0.00008 -0.00049 1.36767 D21 -2.88949 0.00002 -0.00023 -0.00083 -0.00108 -2.89057 D22 -2.88949 0.00002 -0.00023 -0.00083 -0.00108 -2.89057 D23 -0.79013 0.00004 -0.00025 -0.00091 -0.00115 -0.79128 D24 1.23540 0.00000 -0.00006 -0.00166 -0.00174 1.23367 D25 1.36816 0.00005 -0.00041 -0.00008 -0.00049 1.36767 D26 -2.81566 0.00007 -0.00043 -0.00015 -0.00056 -2.81622 D27 -0.79013 0.00004 -0.00025 -0.00091 -0.00115 -0.79128 D28 0.52227 -0.00006 -0.00082 0.00072 -0.00009 0.52218 D29 -2.69557 0.00003 0.00046 0.00534 0.00581 -2.68976 D30 -1.59043 0.00008 -0.00068 0.00260 0.00190 -1.58852 D31 1.47492 0.00017 0.00061 0.00722 0.00781 1.48273 D32 2.67015 0.00004 -0.00024 0.00155 0.00134 2.67149 D33 -0.54769 0.00013 0.00105 0.00617 0.00725 -0.54045 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007371 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-7.154203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854644 1.064192 0.036622 2 6 0 -0.854694 -0.383833 -0.197455 3 6 0 -2.001421 -1.083359 -0.172631 4 6 0 -3.311184 -0.396449 0.143199 5 6 0 -3.311133 1.076979 -0.304030 6 6 0 -2.001323 1.763798 0.011800 7 1 0 0.095705 1.563289 0.212614 8 1 0 0.095620 -0.882996 -0.373447 9 1 0 -1.997480 -2.162161 -0.312958 10 1 0 -4.152026 -0.926762 -0.318949 11 1 0 -3.479566 1.131909 -1.393126 12 1 0 -1.997307 2.842600 0.152127 13 1 0 -4.151938 1.607350 0.158119 14 1 0 -3.479621 -0.451368 1.232296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.443534 1.343479 0.000000 4 C 2.859968 2.480029 1.512307 0.000000 5 C 2.480029 2.859968 2.529757 1.539807 0.000000 6 C 1.343479 2.443534 2.853124 2.529757 1.512306 7 H 1.087765 2.205153 3.398691 3.930939 3.479937 8 H 2.205153 1.087765 2.116141 3.479937 3.930939 9 H 3.440587 2.117015 1.087898 2.247584 3.495396 10 H 3.868212 3.343940 2.161257 1.096280 2.173086 11 H 2.989813 3.258383 2.929493 2.173598 1.103412 12 H 2.117015 3.440587 3.939370 3.495395 2.247584 13 H 3.343940 3.868212 3.460352 2.173086 1.096280 14 H 3.258383 2.989814 2.135019 1.103412 2.173598 6 7 8 9 10 6 C 0.000000 7 H 2.116141 0.000000 8 H 3.398691 2.515507 0.000000 9 H 3.939370 4.305419 2.453771 0.000000 10 H 3.460352 4.952387 4.248221 2.483609 0.000000 11 H 2.135019 3.942975 4.228657 3.770178 2.417475 12 H 1.087898 2.453771 4.305419 5.026324 4.367244 13 H 2.161257 4.248221 4.952387 4.367244 2.578628 14 H 2.929494 4.228658 3.942976 2.740686 1.756271 11 12 13 14 11 H 0.000000 12 H 2.740687 0.000000 13 H 1.756271 2.483609 0.000000 14 H 3.065877 3.770178 2.417476 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 -1.260627 -0.726156 0.102902 2 6 0 -1.260626 0.726157 -0.102902 3 6 0 -0.113923 1.425106 -0.064446 4 6 0 1.195863 0.732214 0.237934 5 6 0 1.195862 -0.732215 -0.237934 6 6 0 -0.113924 -1.425105 0.064446 7 1 0 -2.210959 -1.228621 0.269130 8 1 0 -2.210957 1.228624 -0.269130 9 1 0 -0.117900 2.506438 -0.183715 10 1 0 2.036687 1.271464 -0.213788 11 1 0 1.364297 -0.765898 -1.327894 12 1 0 -0.117903 -2.506438 0.183716 13 1 0 2.036686 -1.271467 0.213788 14 1 0 1.364299 0.765897 1.327894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545968 5.0394694 2.6722286 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 218.5393768250 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000000 0.000000 Ang= -0.02 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) = -233.418910115 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161350 0.000290860 0.000133592 2 6 -0.000161389 -0.000290880 -0.000133584 3 6 0.000187223 0.000105811 0.000035953 4 6 0.000106831 0.000006786 -0.000043001 5 6 0.000106747 -0.000006850 0.000042952 6 6 0.000187259 -0.000105764 -0.000035878 7 1 0.000051577 -0.000110920 0.000009531 8 1 0.000051587 0.000110927 -0.000009542 9 1 -0.000148220 0.000002723 0.000011087 10 1 -0.000019279 -0.000078009 -0.000016169 11 1 -0.000016760 0.000015716 -0.000133174 12 1 -0.000148218 -0.000002717 -0.000011109 13 1 -0.000019258 0.000078017 0.000016174 14 1 -0.000016749 -0.000015700 0.000133170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290880 RMS 0.000109428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150586 RMS 0.000064035 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.15D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.3421D+00 7.3184D-02 Trust test= 1.63D+00 RLast= 2.44D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02216 0.02344 0.03810 0.04205 0.05462 Eigenvalues --- 0.06004 0.09206 0.09330 0.09679 0.12029 Eigenvalues --- 0.12782 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28078 0.30978 0.31625 Eigenvalues --- 0.32380 0.32401 0.32887 0.33334 0.35143 Eigenvalues --- 0.35143 0.35173 0.35212 0.37291 0.53657 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.19756256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13379 0.02014 -0.33145 0.17752 Iteration 1 RMS(Cart)= 0.00223511 RMS(Int)= 0.00002016 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77239 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85785 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R8 2.90981 0.00005 0.00007 -0.00020 -0.00011 2.90971 R9 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R10 2.08515 0.00013 0.00077 -0.00022 0.00055 2.08569 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.08515 0.00013 0.00077 -0.00022 0.00055 2.08569 R13 2.07167 0.00006 0.00036 -0.00019 0.00018 2.07185 R14 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A8 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A12 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A13 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A14 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A15 1.84932 -0.00001 0.00010 -0.00001 0.00010 1.84942 A16 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A19 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A20 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A21 1.84932 -0.00001 0.00010 -0.00001 0.00010 1.84942 A22 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A23 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 D1 -0.23634 -0.00007 -0.00319 -0.00063 -0.00383 -0.24017 D2 2.92474 -0.00004 -0.00234 -0.00085 -0.00319 2.92155 D3 2.92474 -0.00004 -0.00234 -0.00085 -0.00319 2.92155 D4 -0.19736 -0.00001 -0.00148 -0.00107 -0.00255 -0.19991 D5 -0.03555 0.00003 0.00171 0.00006 0.00176 -0.03379 D6 -3.10538 0.00003 0.00022 0.00000 0.00022 -3.10516 D7 3.08615 0.00000 0.00081 0.00027 0.00107 3.08723 D8 0.01633 0.00000 -0.00068 0.00021 -0.00047 0.01586 D9 -0.03555 0.00003 0.00171 0.00006 0.00176 -0.03379 D10 -3.10538 0.00003 0.00022 0.00000 0.00021 -3.10516 D11 3.08615 0.00000 0.00081 0.00027 0.00107 3.08723 D12 0.01633 0.00000 -0.00068 0.00021 -0.00047 0.01586 D13 0.52218 0.00001 0.00089 0.00099 0.00189 0.52407 D14 2.67149 0.00002 0.00144 0.00036 0.00181 2.67330 D15 -1.58852 -0.00001 0.00160 0.00038 0.00198 -1.58655 D16 -2.68976 0.00002 0.00243 0.00106 0.00349 -2.68626 D17 -0.54045 0.00003 0.00298 0.00043 0.00342 -0.53703 D18 1.48273 0.00000 0.00314 0.00045 0.00358 1.48631 D19 -0.73162 -0.00005 -0.00230 -0.00137 -0.00369 -0.73531 D20 1.36767 -0.00003 -0.00265 -0.00090 -0.00356 1.36412 D21 -2.89057 -0.00001 -0.00237 -0.00072 -0.00310 -2.89367 D22 -2.89057 -0.00001 -0.00237 -0.00072 -0.00310 -2.89367 D23 -0.79128 0.00001 -0.00272 -0.00025 -0.00297 -0.79425 D24 1.23367 0.00003 -0.00245 -0.00006 -0.00252 1.23115 D25 1.36767 -0.00003 -0.00265 -0.00090 -0.00356 1.36412 D26 -2.81622 -0.00001 -0.00300 -0.00043 -0.00342 -2.81964 D27 -0.79128 0.00001 -0.00272 -0.00025 -0.00297 -0.79425 D28 0.52218 0.00001 0.00089 0.00099 0.00189 0.52407 D29 -2.68976 0.00002 0.00243 0.00106 0.00349 -2.68626 D30 -1.58852 -0.00001 0.00160 0.00038 0.00198 -1.58655 D31 1.48273 0.00000 0.00314 0.00045 0.00358 1.48631 D32 2.67149 0.00002 0.00144 0.00036 0.00181 2.67330 D33 -0.54045 0.00003 0.00298 0.00043 0.00341 -0.53703 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006479 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-1.700462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854990 1.064116 0.037900 2 6 0 -0.855040 -0.383757 -0.198733 3 6 0 -2.001613 -1.083258 -0.172875 4 6 0 -3.310698 -0.396034 0.144465 5 6 0 -3.310647 1.076564 -0.305296 6 6 0 -2.001514 1.763697 0.012043 7 1 0 0.095725 1.561805 0.215854 8 1 0 0.095640 -0.881511 -0.376687 9 1 0 -1.999475 -2.161853 -0.314686 10 1 0 -4.152199 -0.927375 -0.315520 11 1 0 -3.477367 1.129585 -1.395043 12 1 0 -1.999301 2.842292 0.153855 13 1 0 -4.152111 1.607963 0.154690 14 1 0 -3.477421 -0.449044 1.234212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467083 0.000000 3 C 2.443438 1.343354 0.000000 4 C 2.859003 2.479554 1.512179 0.000000 5 C 2.479554 2.859003 2.529019 1.539750 0.000000 6 C 1.343354 2.443438 2.852954 2.529019 1.512179 7 H 1.087759 2.204778 3.397984 3.929624 3.480003 8 H 2.204778 1.087759 2.116769 3.480003 3.929624 9 H 3.441082 2.117735 1.087880 2.246829 3.493795 10 H 3.868143 3.343713 2.160942 1.096373 2.173496 11 H 2.989058 3.255450 2.927152 2.173793 1.103700 12 H 2.117735 3.441082 3.939124 3.493795 2.246829 13 H 3.343713 3.868143 3.460435 2.173496 1.096373 14 H 3.255451 2.989059 2.135446 1.103700 2.173794 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397984 2.514139 0.000000 9 H 3.939124 4.305457 2.456140 0.000000 10 H 3.460435 4.952094 4.248527 2.481564 0.000000 11 H 2.135446 3.943194 4.224681 3.766285 2.419060 12 H 1.087880 2.456140 4.305457 5.026032 4.366425 13 H 2.160942 4.248527 4.952094 4.366425 2.578572 14 H 2.927152 4.224682 3.943194 2.741737 1.756644 11 12 13 14 11 H 0.000000 12 H 2.741737 0.000000 13 H 1.756644 2.481564 0.000000 14 H 3.066766 3.766285 2.419061 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 -1.260293 -0.726136 0.103957 2 6 0 -1.260291 0.726139 -0.103957 3 6 0 -0.113742 1.425029 -0.064252 4 6 0 1.195366 0.731700 0.239417 5 6 0 1.195364 -0.731703 -0.239417 6 6 0 -0.113745 -1.425029 0.064252 7 1 0 -2.210991 -1.227283 0.272019 8 1 0 -2.210988 1.227288 -0.272019 9 1 0 -0.115917 2.506221 -0.184676 10 1 0 2.036849 1.272074 -0.209955 11 1 0 1.362085 -0.763128 -1.330000 12 1 0 -0.115922 -2.506221 0.184676 13 1 0 2.036847 -1.272078 0.209955 14 1 0 1.362087 0.763125 1.330000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548300 5.0408643 2.6736333 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 218.5575382158 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000000 0.000000 Ang= -0.02 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) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029959 0.000091789 0.000009757 2 6 -0.000029963 -0.000091789 -0.000009756 3 6 0.000053456 -0.000003543 -0.000023577 4 6 -0.000044801 0.000043797 0.000052983 5 6 -0.000044810 -0.000043788 -0.000052988 6 6 0.000053455 0.000003530 0.000023576 7 1 0.000004171 -0.000007518 0.000002067 8 1 0.000004172 0.000007517 -0.000002066 9 1 -0.000000122 -0.000007406 0.000005761 10 1 0.000007028 -0.000006443 0.000005735 11 1 0.000010236 -0.000001199 0.000033661 12 1 -0.000000125 0.000007409 -0.000005766 13 1 0.000007028 0.000006440 -0.000005731 14 1 0.000010233 0.000001205 -0.000033658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091789 RMS 0.000031702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070409 RMS 0.000013943 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.69D-06 DEPred=-1.70D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3421D+00 4.7808D-02 Trust test= 9.95D-01 RLast= 1.59D-02 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01335 0.01634 0.01976 Eigenvalues --- 0.02232 0.02345 0.03814 0.04225 0.05462 Eigenvalues --- 0.05994 0.09007 0.09324 0.09578 0.12025 Eigenvalues --- 0.12299 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28058 0.30976 0.31658 Eigenvalues --- 0.32380 0.32887 0.32974 0.33226 0.35141 Eigenvalues --- 0.35143 0.35173 0.35213 0.38140 0.53652 Eigenvalues --- 0.55703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.64115485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25449 -0.28560 0.01559 0.05122 -0.03570 Iteration 1 RMS(Cart)= 0.00076293 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R13 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R14 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A11 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A14 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A20 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 -0.24017 0.00000 -0.00067 0.00005 -0.00061 -0.24079 D2 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D3 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D4 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 D5 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D6 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D7 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D8 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D9 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D10 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D11 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D12 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D13 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D14 2.67330 0.00001 0.00082 0.00023 0.00104 2.67434 D15 -1.58655 0.00000 0.00099 0.00020 0.00119 -1.58536 D16 -2.68626 0.00000 0.00102 -0.00007 0.00094 -2.68532 D17 -0.53703 0.00000 0.00088 0.00008 0.00096 -0.53608 D18 1.48631 0.00000 0.00105 0.00005 0.00111 1.48741 D19 -0.73531 -0.00001 -0.00141 -0.00011 -0.00152 -0.73682 D20 1.36412 -0.00001 -0.00146 -0.00019 -0.00165 1.36247 D21 -2.89367 0.00000 -0.00128 -0.00017 -0.00145 -2.89512 D22 -2.89367 0.00000 -0.00128 -0.00017 -0.00145 -2.89512 D23 -0.79425 0.00000 -0.00133 -0.00025 -0.00158 -0.79583 D24 1.23115 0.00000 -0.00116 -0.00022 -0.00138 1.22977 D25 1.36412 -0.00001 -0.00146 -0.00019 -0.00165 1.36247 D26 -2.81964 0.00000 -0.00151 -0.00027 -0.00178 -2.82142 D27 -0.79425 0.00000 -0.00133 -0.00025 -0.00158 -0.79583 D28 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D29 -2.68626 0.00000 0.00102 -0.00007 0.00094 -2.68532 D30 -1.58655 0.00000 0.00099 0.00020 0.00119 -1.58536 D31 1.48631 0.00000 0.00105 0.00005 0.00111 1.48741 D32 2.67330 0.00001 0.00082 0.00023 0.00104 2.67434 D33 -0.53703 0.00000 0.00088 0.00008 0.00096 -0.53608 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002553 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-4.994685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855140 1.064118 0.038251 2 6 0 -0.855190 -0.383759 -0.199084 3 6 0 -2.001745 -1.083255 -0.173193 4 6 0 -3.310651 -0.395865 0.144876 5 6 0 -3.310600 1.076394 -0.305707 6 6 0 -2.001647 1.763694 0.012362 7 1 0 0.095578 1.561610 0.216748 8 1 0 0.095493 -0.881316 -0.377581 9 1 0 -1.999748 -2.161807 -0.315388 10 1 0 -4.152512 -0.927443 -0.314169 11 1 0 -3.476398 1.128722 -1.395575 12 1 0 -1.999574 2.842246 0.154557 13 1 0 -4.152425 1.608031 0.153339 14 1 0 -3.476452 -0.448181 1.234745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254217 2.926032 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764955 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926032 4.223148 3.942841 2.742277 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764955 2.419584 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 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227156 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037108 1.272153 -0.208380 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037108 -1.272154 0.208380 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411545 2.6739980 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 218.5609251091 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007772 0.000016533 0.000001017 2 6 -0.000007771 -0.000016529 -0.000001015 3 6 0.000016645 -0.000000113 0.000000811 4 6 -0.000018402 0.000010442 0.000007239 5 6 -0.000018400 -0.000010440 -0.000007243 6 6 0.000016647 0.000000106 -0.000000806 7 1 0.000001290 -0.000001985 -0.000001817 8 1 0.000001290 0.000001985 0.000001816 9 1 0.000001293 0.000000269 0.000003153 10 1 0.000005551 0.000000651 0.000000979 11 1 0.000001390 0.000001991 0.000004201 12 1 0.000001294 -0.000000269 -0.000003155 13 1 0.000005552 -0.000000652 -0.000000978 14 1 0.000001392 -0.000001990 -0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018402 RMS 0.000007524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012401 RMS 0.000003222 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.42D-08 DEPred=-4.99D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.11D-03 DXMaxT set to 7.98D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01963 Eigenvalues --- 0.02263 0.02345 0.03815 0.04202 0.05462 Eigenvalues --- 0.06009 0.08888 0.09322 0.09408 0.12022 Eigenvalues --- 0.12101 0.15938 0.15958 0.15998 0.20503 Eigenvalues --- 0.20979 0.21999 0.28041 0.30976 0.31357 Eigenvalues --- 0.32321 0.32380 0.32887 0.33375 0.35030 Eigenvalues --- 0.35143 0.35164 0.35173 0.35440 0.53651 Eigenvalues --- 0.54552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07435 -0.08672 0.00869 -0.00352 0.00719 Iteration 1 RMS(Cart)= 0.00021046 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R13 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A14 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A20 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D2 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D3 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D4 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D5 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D6 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D7 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D8 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D9 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D10 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D11 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D12 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D13 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D14 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D15 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D17 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D18 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D19 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D20 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D21 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D22 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D23 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D24 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D25 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D26 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D27 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D28 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D29 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D30 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D31 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D32 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D33 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.725563D-09 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) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2282 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8345 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7149 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2225 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0637 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8781 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5975 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4607 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0637 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6557 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5975 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8344 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2225 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855140 1.064118 0.038251 2 6 0 -0.855190 -0.383759 -0.199084 3 6 0 -2.001745 -1.083255 -0.173193 4 6 0 -3.310651 -0.395865 0.144876 5 6 0 -3.310600 1.076394 -0.305707 6 6 0 -2.001647 1.763694 0.012362 7 1 0 0.095578 1.561610 0.216748 8 1 0 0.095493 -0.881316 -0.377581 9 1 0 -1.999748 -2.161807 -0.315388 10 1 0 -4.152512 -0.927443 -0.314169 11 1 0 -3.476398 1.128722 -1.395575 12 1 0 -1.999574 2.842246 0.154557 13 1 0 -4.152425 1.608031 0.153339 14 1 0 -3.476452 -0.448181 1.234745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254217 2.926032 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764955 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926032 4.223148 3.942841 2.742277 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764955 2.419584 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 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227156 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037108 1.272153 -0.208380 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037108 -1.272154 0.208380 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411545 2.6739980 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609251091D+02 E-N=-9.769112932032D+02 KE= 2.310703019815D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H8|FP1615|21-Feb -2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.8551395221,1.0641181498,0.038251 3119|C,-0.8551897642,-0.3837588515,-0.1990836135|C,-2.0017452649,-1.08 32549172,-0.1731931969|C,-3.310650819,-0.395864842,0.1448760395|C,-3.3 105999391,1.0763942835,-0.3057068188|C,-2.0016465664,1.7636936696,0.01 23616296|H,0.095577799,1.5616095172,0.2167481796|H,0.0954929696,-0.881 3161157,-0.3775810255|H,-1.9997479863,-2.1618073578,-0.3153881662|H,-4 .1525124812,-0.9274428353,-0.314169178|H,-3.4763984342,1.1287222762,-1 .3955754018|H,-1.9995744748,2.8422459555,0.1545566911|H,-4.1524245124, 1.6080306308,0.1533388378|H,-3.4764523441,-0.4481814031,1.2347447111|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.566e-009|RMS F=7.524e-006|Dipole=-0.1485161,0.0000051,0.|Quadrupole=1.1522433,0.893 4861,-2.0457294,-0.0000089,0.0000114,0.3572893|PG=C01 [X(C6H8)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 3 minutes 44.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:33:38 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8551395221,1.0641181498,0.0382513119 C,0,-0.8551897642,-0.3837588515,-0.1990836135 C,0,-2.0017452649,-1.0832549172,-0.1731931969 C,0,-3.310650819,-0.395864842,0.1448760395 C,0,-3.3105999391,1.0763942835,-0.3057068188 C,0,-2.0016465664,1.7636936696,0.0123616296 H,0,0.095577799,1.5616095172,0.2167481796 H,0,0.0954929696,-0.8813161157,-0.3775810255 H,0,-1.9997479863,-2.1618073578,-0.3153881662 H,0,-4.1525124812,-0.9274428353,-0.314169178 H,0,-3.4763984342,1.1287222762,-1.3955754018 H,0,-1.9995744748,2.8422459555,0.1545566911 H,0,-4.1524245124,1.6080306308,0.1533388378 H,0,-3.4764523441,-0.4481814031,1.2347447111 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) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.0964 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5486 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.405 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4323 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.9451 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5317 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4323 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.8645 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.405 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -13.7961 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.3557 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -177.906 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 30.0856 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 153.2282 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -90.8345 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -153.8574 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -30.7149 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 85.2225 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -42.2168 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 78.0637 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -165.8781 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -165.8781 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -45.5975 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 70.4607 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 78.0637 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -161.6557 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -45.5975 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 30.0856 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -90.8344 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 85.2225 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 153.2282 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -30.7149 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 -0.855140 1.064118 0.038251 2 6 0 -0.855190 -0.383759 -0.199084 3 6 0 -2.001745 -1.083255 -0.173193 4 6 0 -3.310651 -0.395865 0.144876 5 6 0 -3.310600 1.076394 -0.305707 6 6 0 -2.001647 1.763694 0.012362 7 1 0 0.095578 1.561610 0.216748 8 1 0 0.095493 -0.881316 -0.377581 9 1 0 -1.999748 -2.161807 -0.315388 10 1 0 -4.152512 -0.927443 -0.314169 11 1 0 -3.476398 1.128722 -1.395575 12 1 0 -1.999574 2.842246 0.154557 13 1 0 -4.152425 1.608031 0.153339 14 1 0 -3.476452 -0.448181 1.234745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858751 2.479464 1.512252 0.000000 5 C 2.479464 2.858751 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 1.087760 2.204843 3.397959 3.929283 3.480006 8 H 2.204843 1.087760 2.116828 3.480006 3.929283 9 H 3.441189 2.117781 1.087887 2.246967 3.493476 10 H 3.868227 3.343826 2.161007 1.096371 2.173534 11 H 2.988483 3.254217 2.926032 2.173667 1.103649 12 H 2.117781 3.441189 3.939160 3.493476 2.246967 13 H 3.343826 3.868227 3.460500 2.173534 1.096371 14 H 3.254217 2.988483 2.135502 1.103649 2.173667 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514182 0.000000 9 H 3.939160 4.305507 2.456331 0.000000 10 H 3.460500 4.952123 4.248729 2.481542 0.000000 11 H 2.135502 3.942841 4.223148 3.764955 2.419584 12 H 1.087887 2.456331 4.305507 5.026072 4.366394 13 H 2.161007 4.248729 4.952123 4.366394 2.578214 14 H 2.926032 4.223148 3.942841 2.742277 1.756668 11 12 13 14 11 H 0.000000 12 H 2.742277 0.000000 13 H 1.756668 2.481542 0.000000 14 H 3.066791 3.764955 2.419584 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 -1.260196 -0.726165 0.104181 2 6 0 -1.260196 0.726165 -0.104181 3 6 0 -0.113665 1.425044 -0.064320 4 6 0 1.195265 0.731482 0.239953 5 6 0 1.195265 -0.731482 -0.239953 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 -2.210896 -1.227156 0.272703 8 1 0 -2.210896 1.227156 -0.272703 9 1 0 -0.115699 2.506222 -0.184939 10 1 0 2.037108 1.272153 -0.208380 11 1 0 1.361065 -0.762020 -1.330649 12 1 0 -0.115700 -2.506222 0.184939 13 1 0 2.037108 -1.272154 0.208380 14 1 0 1.361065 0.762020 1.330649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547710 5.0411545 2.6739980 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 218.5609251091 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_cyclohexadieneB3L.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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48783 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 11 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 14 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.000777 -0.007369 -0.035830 2 C -0.047882 0.361585 -0.035830 0.003142 0.003809 0.005068 3 C 0.005827 -0.050021 0.361438 -0.029602 0.001472 0.000278 4 C -0.000093 0.006482 -0.051529 0.364904 -0.036899 0.003777 5 C 0.006482 -0.000093 0.003777 -0.032908 0.359874 -0.051529 6 C -0.050021 0.005827 0.000278 0.003799 -0.041263 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000009 -0.000178 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000148 0.000007 -0.000167 9 H -0.000167 -0.008026 0.600692 -0.004162 0.000035 0.000013 10 H 0.000009 -0.000148 -0.004162 0.599606 -0.006978 -0.000140 11 H -0.000178 0.000007 0.000035 -0.006978 0.606489 0.002542 12 H -0.008026 -0.000167 0.000013 -0.000140 0.002542 0.600692 13 H -0.000148 0.000009 -0.000140 -0.000081 -0.037742 -0.004162 14 H 0.000007 -0.000178 0.002542 -0.037742 0.006698 0.000035 13 14 1 C 0.003142 0.003809 2 C 0.000777 -0.007369 3 C 0.003799 -0.041263 4 C -0.032908 0.359874 5 C 0.364904 -0.036899 6 C -0.029602 0.001472 7 H -0.000148 0.000007 8 H 0.000009 -0.000178 9 H -0.000140 0.002542 10 H -0.000081 -0.037742 11 H -0.037742 0.006698 12 H -0.004162 0.000035 13 H 0.599606 -0.006978 14 H -0.006978 0.606489 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.139525 11 H 0.149503 12 H 0.126011 13 H 0.139525 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.031001 11 H -0.043327 12 H -0.002467 13 H -0.031001 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609251091D+02 E-N=-9.769112918263D+02 KE= 2.310703016038D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5879 -7.8227 -4.9418 -0.0004 -0.0004 -0.0002 Low frequencies --- 189.1870 300.9958 480.9318 Diagonal vibrational polarizability: 0.9949524 1.1421428 3.9889868 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 -- 189.1870 300.9953 480.9318 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 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 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 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 -- 519.3750 572.5835 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 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 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 11 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 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 -- 765.2536 781.6815 858.7736 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 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 -0.04 0.05 9 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 11 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 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 -- 938.2280 971.2254 972.5733 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 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 0.00 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 0.12 0.51 9 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 0.06 -0.09 -0.43 10 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 11 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.08 0.01 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 -- 989.2773 1012.6113 1053.4390 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 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 0.01 0.03 0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 11 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 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 -- 1078.0505 1182.5800 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 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 -0.05 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 0.16 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 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 11 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 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 -- 1213.4663 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 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 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 11 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 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 -- 1379.4020 1418.5325 1456.0629 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 2 6 -0.02 -0.01 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 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 11 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 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 -- 1499.0530 1510.5904 1659.4707 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 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 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 11 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 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 -- 1724.2956 2979.8671 2991.0242 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0664 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 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 11 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 0.09 -0.01 -0.68 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 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.6360 3075.9603 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2023 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 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 10 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 11 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3285 58.2536 23.5386 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 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 -0.57 0.06 0.00 -0.56 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 -- 357.03718 358.00157 674.92243 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328045D-43 -43.484067 -100.125764 Total V=0 0.994793D+13 12.997733 29.928386 Vib (Bot) 0.110805D-55 -55.955439 -128.842160 Vib (Bot) 1 0.105821D+01 0.024571 0.056578 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459702 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526360 1.211990 Vib (V=0) 1 0.167039D+01 0.222817 0.513055 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007803 0.000016527 0.000001011 2 6 -0.000007801 -0.000016524 -0.000001010 3 6 0.000016673 -0.000000095 0.000000810 4 6 -0.000018388 0.000010433 0.000007238 5 6 -0.000018386 -0.000010431 -0.000007242 6 6 0.000016674 0.000000088 -0.000000806 7 1 0.000001291 -0.000001984 -0.000001816 8 1 0.000001291 0.000001985 0.000001814 9 1 0.000001291 0.000000269 0.000003153 10 1 0.000005546 0.000000650 0.000000977 11 1 0.000001386 0.000001989 0.000004199 12 1 0.000001291 -0.000000268 -0.000003155 13 1 0.000005547 -0.000000651 -0.000000976 14 1 0.000001388 -0.000001988 -0.000004199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018388 RMS 0.000007525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012394 RMS 0.000003222 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018515 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R13 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A14 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A20 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D2 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D3 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D4 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D5 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D6 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D7 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D8 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D9 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D10 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D11 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D12 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D13 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D18 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D19 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D20 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D21 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D22 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D23 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D24 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D25 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D26 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D27 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D28 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D29 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D30 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D31 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D32 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D33 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.610098D-09 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) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1036 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1036 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0964 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5486 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.405 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8645 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4323 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9451 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5317 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5317 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.9451 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4323 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.8645 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.405 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7961 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.3557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -177.906 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.2282 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -90.8345 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.8574 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.7149 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 85.2225 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.2168 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 78.0637 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -165.8781 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.8781 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -45.5975 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 70.4607 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 78.0637 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -161.6557 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -45.5975 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -90.8344 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 85.2225 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 153.2282 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -30.7149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H8|FP1615|21-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.8551395221,1.0641181498,0.03825 13119|C,-0.8551897642,-0.3837588515,-0.1990836135|C,-2.0017452649,-1.0 832549172,-0.1731931969|C,-3.310650819,-0.395864842,0.1448760395|C,-3. 3105999391,1.0763942835,-0.3057068188|C,-2.0016465664,1.7636936696,0.0 123616296|H,0.095577799,1.5616095172,0.2167481796|H,0.0954929696,-0.88 13161157,-0.3775810255|H,-1.9997479863,-2.1618073578,-0.3153881662|H,- 4.1525124812,-0.9274428353,-0.314169178|H,-3.4763984342,1.1287222762,- 1.3955754018|H,-1.9995744748,2.8422459555,0.1545566911|H,-4.1524245124 ,1.6080306308,0.1533388378|H,-3.4764523441,-0.4481814031,1.2347447111| 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:35:42 2018.