Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16880. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b 3lyp.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 -1.49254 1.45522 0. H -1.45936 2.53585 0.11114 C -2.64268 0.76397 0.03176 H -3.60712 1.24404 0.17827 C -2.64243 -0.69189 -0.12919 H -3.60671 -1.17234 -0.27501 C -1.49204 -1.38272 -0.09764 H -1.45845 -2.46339 -0.2085 C -0.16942 0.78424 -0.23354 C -0.16919 -0.71134 0.13628 H 0.09007 0.90207 -1.30854 H 0.6301 1.30288 0.33021 H 0.09018 -0.82909 1.21117 H 0.63064 -1.22973 -0.42747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,9) 1.5018 estimate D2E/DX2 ! ! R4 R(3,4) 1.0872 estimate D2E/DX2 ! ! R5 R(3,5) 1.4647 estimate D2E/DX2 ! ! R6 R(5,6) 1.0872 estimate D2E/DX2 ! ! R7 R(5,7) 1.3423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,10) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.5406 estimate D2E/DX2 ! ! R11 R(9,11) 1.1121 estimate D2E/DX2 ! ! R12 R(9,12) 1.1073 estimate D2E/DX2 ! ! R13 R(10,13) 1.112 estimate D2E/DX2 ! ! R14 R(10,14) 1.1074 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.3975 estimate D2E/DX2 ! ! A2 A(2,1,9) 115.6735 estimate D2E/DX2 ! ! A3 A(3,1,9) 121.9046 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.4036 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.606 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.9902 estimate D2E/DX2 ! ! A7 A(3,5,6) 116.9909 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.6056 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.4034 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.4009 estimate D2E/DX2 ! ! A11 A(5,7,10) 121.9048 estimate D2E/DX2 ! ! A12 A(8,7,10) 115.6687 estimate D2E/DX2 ! ! A13 A(1,9,10) 113.3612 estimate D2E/DX2 ! ! A14 A(1,9,11) 107.9715 estimate D2E/DX2 ! ! A15 A(1,9,12) 110.3473 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.5631 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.413 estimate D2E/DX2 ! ! A18 A(11,9,12) 105.9047 estimate D2E/DX2 ! ! A19 A(7,10,9) 113.3568 estimate D2E/DX2 ! ! A20 A(7,10,13) 107.9793 estimate D2E/DX2 ! ! A21 A(7,10,14) 110.3433 estimate D2E/DX2 ! ! A22 A(9,10,13) 109.5646 estimate D2E/DX2 ! ! A23 A(9,10,14) 109.4114 estimate D2E/DX2 ! ! A24 A(13,10,14) 105.9058 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.4899 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6793 estimate D2E/DX2 ! ! D3 D(9,1,3,4) -178.6152 estimate D2E/DX2 ! ! D4 D(9,1,3,5) 1.554 estimate D2E/DX2 ! ! D5 D(2,1,9,10) 158.3216 estimate D2E/DX2 ! ! D6 D(2,1,9,11) -80.1069 estimate D2E/DX2 ! ! D7 D(2,1,9,12) 35.2059 estimate D2E/DX2 ! ! D8 D(3,1,9,10) -23.4346 estimate D2E/DX2 ! ! D9 D(3,1,9,11) 98.1368 estimate D2E/DX2 ! ! D10 D(3,1,9,12) -146.5504 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -169.2019 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 10.6685 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 10.9584 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -169.1712 estimate D2E/DX2 ! ! D15 D(3,5,7,8) 179.6613 estimate D2E/DX2 ! ! D16 D(3,5,7,10) 1.5816 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.4755 estimate D2E/DX2 ! ! D18 D(6,5,7,10) -178.5552 estimate D2E/DX2 ! ! D19 D(5,7,10,9) -23.4601 estimate D2E/DX2 ! ! D20 D(5,7,10,13) 98.1159 estimate D2E/DX2 ! ! D21 D(5,7,10,14) -146.5677 estimate D2E/DX2 ! ! D22 D(8,7,10,9) 158.3388 estimate D2E/DX2 ! ! D23 D(8,7,10,13) -80.0852 estimate D2E/DX2 ! ! D24 D(8,7,10,14) 35.2312 estimate D2E/DX2 ! ! D25 D(1,9,10,7) 32.691 estimate D2E/DX2 ! ! D26 D(1,9,10,13) -87.9928 estimate D2E/DX2 ! ! D27 D(1,9,10,14) 156.3103 estimate D2E/DX2 ! ! D28 D(11,9,10,7) -87.9847 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 151.3315 estimate D2E/DX2 ! ! D30 D(11,9,10,14) 35.6346 estimate D2E/DX2 ! ! D31 D(12,9,10,7) 156.3197 estimate D2E/DX2 ! ! D32 D(12,9,10,13) 35.6359 estimate D2E/DX2 ! ! D33 D(12,9,10,14) -80.061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492537 1.455224 0.000000 2 1 0 -1.459360 2.535851 0.111140 3 6 0 -2.642679 0.763967 0.031757 4 1 0 -3.607123 1.244045 0.178266 5 6 0 -2.642433 -0.691886 -0.129194 6 1 0 -3.606707 -1.172343 -0.275011 7 6 0 -1.492044 -1.382718 -0.097638 8 1 0 -1.458454 -2.463394 -0.208495 9 6 0 -0.169419 0.784241 -0.233542 10 6 0 -0.169187 -0.711338 0.136278 11 1 0 0.090068 0.902069 -1.308539 12 1 0 0.630099 1.302877 0.330209 13 1 0 0.090182 -0.829092 1.211172 14 1 0 0.630642 -1.229732 -0.427466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086834 0.000000 3 C 1.342264 2.132163 0.000000 4 H 2.132569 2.507220 1.087241 0.000000 5 C 2.439064 3.446115 1.464723 2.184717 0.000000 6 H 3.383704 4.302431 2.184663 2.458534 1.087164 7 C 2.839621 3.924263 2.439049 3.383721 1.342252 8 H 3.924309 5.009453 3.446153 4.302495 2.132214 9 C 1.501799 2.202474 2.487531 3.492680 2.881950 10 C 2.542404 3.494197 2.881946 3.955337 2.487529 11 H 2.126710 2.661853 3.046863 3.999595 3.376109 12 H 2.153562 2.435992 3.330251 4.240354 3.860000 13 H 3.031507 3.864452 3.376001 4.362895 3.046735 14 H 3.449580 4.340256 3.860097 4.944202 3.330355 6 7 8 9 10 6 H 0.000000 7 C 2.132491 0.000000 8 H 2.507235 1.086866 0.000000 9 C 3.955362 2.542345 3.494191 0.000000 10 C 3.492596 1.501805 2.202448 1.540624 0.000000 11 H 4.363200 3.031437 3.864500 1.112131 2.181236 12 H 4.944040 3.449488 4.340167 1.107261 2.175668 13 H 3.999194 2.126717 2.661705 2.181154 1.111996 14 H 4.240479 2.153599 2.436020 2.175728 1.107369 11 12 13 14 11 H 0.000000 12 H 1.771377 0.000000 13 H 3.057100 2.369156 0.000000 14 H 2.369195 2.643517 1.771368 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121157 -1.418969 0.048699 2 1 0 0.087976 -2.499596 0.159839 3 6 0 1.271302 -0.727717 0.080456 4 1 0 2.235744 -1.207799 0.226965 5 6 0 1.271062 0.728136 -0.080495 6 1 0 2.235338 1.208589 -0.226312 7 6 0 0.120676 1.418973 -0.048939 8 1 0 0.087091 2.499649 -0.159796 9 6 0 -1.201958 -0.747981 -0.184843 10 6 0 -1.202184 0.747598 0.184977 11 1 0 -1.461445 -0.865808 -1.259840 12 1 0 -2.001478 -1.266614 0.378908 13 1 0 -1.461552 0.865353 1.259871 14 1 0 -2.002010 1.265995 -0.378767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834482 5.0089240 2.6465321 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 218.3773101547 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417421923 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 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83034 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47835 -0.44083 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36358 -0.32909 -0.31182 Alpha occ. eigenvalues -- -0.30070 -0.20326 Alpha virt. eigenvalues -- -0.01721 0.08837 0.09755 0.13411 0.13702 Alpha virt. eigenvalues -- 0.14997 0.16856 0.17486 0.19443 0.21599 Alpha virt. eigenvalues -- 0.23694 0.26266 0.26646 0.34704 0.42518 Alpha virt. eigenvalues -- 0.48709 0.50157 0.52891 0.54724 0.58423 Alpha virt. eigenvalues -- 0.58820 0.60851 0.61082 0.63702 0.64828 Alpha virt. eigenvalues -- 0.65607 0.66084 0.71697 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85243 0.85690 0.86745 0.87673 Alpha virt. eigenvalues -- 0.90707 0.91014 0.93846 0.94477 0.96800 Alpha virt. eigenvalues -- 1.04707 1.06103 1.07625 1.16825 1.23556 Alpha virt. eigenvalues -- 1.34780 1.36563 1.41144 1.49501 1.51542 Alpha virt. eigenvalues -- 1.58344 1.62054 1.72418 1.75251 1.85150 Alpha virt. eigenvalues -- 1.87233 1.87540 1.93263 1.96214 2.00912 Alpha virt. eigenvalues -- 2.04288 2.06389 2.16613 2.19669 2.21813 Alpha virt. eigenvalues -- 2.23965 2.33842 2.36182 2.39476 2.51289 Alpha virt. eigenvalues -- 2.53997 2.56759 2.61860 2.67867 2.69157 Alpha virt. eigenvalues -- 2.74934 2.96030 3.20043 4.09496 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36374 4.39078 4.62025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922826 0.361655 0.670249 -0.049839 -0.031666 0.006189 2 H 0.361655 0.604635 -0.035669 -0.007566 0.005227 -0.000167 3 C 0.670249 -0.035669 4.825982 0.361985 0.429187 -0.049161 4 H -0.049839 -0.007566 0.361985 0.615752 -0.049158 -0.005755 5 C -0.031666 0.005227 0.429187 -0.049158 4.825959 0.361995 6 H 0.006189 -0.000167 -0.049161 -0.005755 0.361995 0.615751 7 C -0.037687 0.000228 -0.031667 0.006188 0.670240 -0.049849 8 H 0.000228 0.000012 0.005226 -0.000167 -0.035667 -0.007567 9 C 0.372524 -0.055434 -0.030661 0.006348 -0.028921 -0.000089 10 C -0.028681 0.004288 -0.028917 -0.000089 -0.030655 0.006349 11 H -0.041591 0.002237 -0.006255 -0.000180 0.003191 0.000013 12 H -0.030313 -0.004146 0.002302 -0.000145 0.000788 0.000009 13 H 0.001172 -0.000052 0.003192 0.000013 -0.006261 -0.000180 14 H 0.003501 -0.000150 0.000788 0.000009 0.002304 -0.000145 7 8 9 10 11 12 1 C -0.037687 0.000228 0.372524 -0.028681 -0.041591 -0.030313 2 H 0.000228 0.000012 -0.055434 0.004288 0.002237 -0.004146 3 C -0.031667 0.005226 -0.030661 -0.028917 -0.006255 0.002302 4 H 0.006188 -0.000167 0.006348 -0.000089 -0.000180 -0.000145 5 C 0.670240 -0.035667 -0.028921 -0.030655 0.003191 0.000788 6 H -0.049849 -0.007567 -0.000089 0.006349 0.000013 0.000009 7 C 4.922860 0.361653 -0.028679 0.372520 0.001171 0.003502 8 H 0.361653 0.604644 0.004288 -0.055436 -0.000052 -0.000150 9 C -0.028679 0.004288 5.040181 0.362553 0.360123 0.365525 10 C 0.372520 -0.055436 0.362553 5.040159 -0.035410 -0.032540 11 H 0.001171 -0.000052 0.360123 -0.035410 0.609728 -0.037860 12 H 0.003502 -0.000150 0.365525 -0.032540 -0.037860 0.600963 13 H -0.041581 0.002234 -0.035414 0.360153 0.006398 -0.009093 14 H -0.030317 -0.004144 -0.032533 0.365513 -0.009096 0.001293 13 14 1 C 0.001172 0.003501 2 H -0.000052 -0.000150 3 C 0.003192 0.000788 4 H 0.000013 0.000009 5 C -0.006261 0.002304 6 H -0.000180 -0.000145 7 C -0.041581 -0.030317 8 H 0.002234 -0.004144 9 C -0.035414 -0.032533 10 C 0.360153 0.365513 11 H 0.006398 -0.009096 12 H -0.009093 0.001293 13 H 0.609661 -0.037866 14 H -0.037866 0.601010 Mulliken charges: 1 1 C -0.118569 2 H 0.124903 3 C -0.116582 4 H 0.122605 5 C -0.116562 6 H 0.122607 7 C -0.118582 8 H 0.124897 9 C -0.299813 10 C -0.299807 11 H 0.147582 12 H 0.139864 13 H 0.147623 14 H 0.139833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006334 3 C 0.006023 5 C 0.006045 7 C 0.006316 9 C -0.012367 10 C -0.012351 Electronic spatial extent (au): = 510.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4272 Y= 0.0000 Z= 0.0008 Tot= 0.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1731 YY= -34.7573 ZZ= -38.5357 XY= 0.0004 XZ= 0.0008 YZ= -0.4019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0647 ZZ= -2.7137 XY= 0.0004 XZ= 0.0008 YZ= -0.4019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6524 YYY= -0.0003 ZZZ= 0.0021 XYY= -0.6967 XXY= 0.0016 XXZ= 0.0039 XZZ= -2.9706 YZZ= -0.0007 YYZ= 0.0020 XYZ= -0.4097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9386 YYYY= -298.6166 ZZZZ= -58.1657 XXXY= 0.0038 XXXZ= 0.0061 YYYX= -0.0003 YYYZ= -3.7774 ZZZX= -0.0005 ZZZY= 1.5740 XXYY= -104.0277 XXZZ= -65.0914 YYZZ= -66.6038 XXYZ= -2.9605 YYXZ= 0.0012 ZZXY= 0.0002 N-N= 2.183773101547D+02 E-N=-9.765393342301D+02 KE= 2.310712914751D+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 -0.001468267 0.004597045 0.003929986 2 1 -0.004402362 0.001374872 -0.000339560 3 6 0.001040934 -0.000080563 0.001560684 4 1 0.001323957 0.003289954 -0.000458761 5 6 0.001071469 0.000104647 -0.001530594 6 1 0.001282519 -0.003308259 0.000420490 7 6 -0.001447750 -0.004634889 -0.003869915 8 1 -0.004410297 -0.001354766 0.000332102 9 6 0.008396683 0.000048587 -0.004702325 10 6 0.008419612 -0.000054759 0.004552541 11 1 -0.000440024 -0.000087964 0.005092078 12 1 -0.004446030 -0.002285682 -0.004564672 13 1 -0.000434992 0.000073533 -0.005020751 14 1 -0.004485452 0.002318243 0.004598697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419612 RMS 0.003383753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006666086 RMS 0.002404614 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03852 0.05425 Eigenvalues --- 0.05796 0.09483 0.09545 0.09664 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27765 0.31023 0.31651 Eigenvalues --- 0.32375 0.32390 0.32880 0.32892 0.35133 Eigenvalues --- 0.35142 0.35177 0.35181 0.35485 0.53764 Eigenvalues --- 0.55629 RFO step: Lambda=-2.17360770D-03 EMin= 5.33936782D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476921 RMS(Int)= 0.00052472 Iteration 2 RMS(Cart)= 0.00054435 RMS(Int)= 0.00025802 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 0.00120 0.00000 0.00338 0.00338 2.05720 R2 2.53651 -0.00175 0.00000 -0.00269 -0.00262 2.53389 R3 2.83799 0.00595 0.00000 0.01765 0.01765 2.85564 R4 2.05459 0.00022 0.00000 0.00061 0.00061 2.05520 R5 2.76793 0.00395 0.00000 0.01205 0.01213 2.78006 R6 2.05444 0.00027 0.00000 0.00076 0.00076 2.05520 R7 2.53649 -0.00174 0.00000 -0.00267 -0.00260 2.53389 R8 2.05388 0.00118 0.00000 0.00333 0.00333 2.05720 R9 2.83800 0.00595 0.00000 0.01765 0.01765 2.85565 R10 2.91136 0.00331 0.00000 0.01021 0.01003 2.92138 R11 2.10162 -0.00503 0.00000 -0.01545 -0.01545 2.08618 R12 2.09242 -0.00660 0.00000 -0.01995 -0.01995 2.07247 R13 2.10137 -0.00496 0.00000 -0.01522 -0.01522 2.08615 R14 2.09262 -0.00667 0.00000 -0.02014 -0.02014 2.07248 A1 2.13624 -0.00351 0.00000 -0.02108 -0.02124 2.11500 A2 2.01888 0.00546 0.00000 0.03439 0.03414 2.05302 A3 2.12764 -0.00197 0.00000 -0.01440 -0.01469 2.11295 A4 2.13635 -0.00443 0.00000 -0.02482 -0.02496 2.11139 A5 2.10497 0.00167 0.00000 0.00536 0.00523 2.11021 A6 2.04186 0.00276 0.00000 0.01954 0.01939 2.06126 A7 2.04188 0.00276 0.00000 0.01953 0.01939 2.06127 A8 2.10496 0.00167 0.00000 0.00536 0.00524 2.11020 A9 2.13634 -0.00443 0.00000 -0.02482 -0.02495 2.11139 A10 2.13630 -0.00351 0.00000 -0.02114 -0.02129 2.11501 A11 2.12764 -0.00198 0.00000 -0.01440 -0.01468 2.11296 A12 2.01880 0.00547 0.00000 0.03445 0.03421 2.05301 A13 1.97853 0.00001 0.00000 -0.00630 -0.00682 1.97171 A14 1.88446 0.00057 0.00000 0.00750 0.00785 1.89230 A15 1.92592 -0.00071 0.00000 -0.00320 -0.00320 1.92273 A16 1.91224 0.00013 0.00000 0.00587 0.00585 1.91809 A17 1.90962 0.00068 0.00000 0.00595 0.00625 1.91587 A18 1.84839 -0.00073 0.00000 -0.01004 -0.01011 1.83827 A19 1.97845 0.00003 0.00000 -0.00622 -0.00674 1.97171 A20 1.88459 0.00055 0.00000 0.00732 0.00766 1.89226 A21 1.92585 -0.00071 0.00000 -0.00309 -0.00309 1.92277 A22 1.91226 0.00014 0.00000 0.00586 0.00585 1.91811 A23 1.90959 0.00067 0.00000 0.00595 0.00625 1.91584 A24 1.84841 -0.00073 0.00000 -0.01004 -0.01011 1.83829 D1 -0.00855 -0.00008 0.00000 -0.01029 -0.01002 -0.01857 D2 3.13599 -0.00081 0.00000 -0.04199 -0.04122 3.09477 D3 -3.11742 0.00059 0.00000 0.03103 0.03041 -3.08701 D4 0.02712 -0.00014 0.00000 -0.00067 -0.00080 0.02633 D5 2.76323 0.00020 0.00000 -0.00034 0.00008 2.76331 D6 -1.39813 0.00078 0.00000 0.00832 0.00860 -1.38953 D7 0.61446 -0.00015 0.00000 -0.00114 -0.00077 0.61369 D8 -0.40901 -0.00058 0.00000 -0.03996 -0.03990 -0.44891 D9 1.71281 0.00000 0.00000 -0.03130 -0.03138 1.68143 D10 -2.55779 -0.00093 0.00000 -0.04076 -0.04075 -2.59854 D11 -2.95313 -0.00002 0.00000 -0.00525 -0.00527 -2.95840 D12 0.18620 0.00065 0.00000 0.02411 0.02437 0.21057 D13 0.19126 -0.00070 0.00000 -0.03522 -0.03553 0.15572 D14 -2.95260 -0.00003 0.00000 -0.00586 -0.00589 -2.95848 D15 3.13568 -0.00080 0.00000 -0.04160 -0.04085 3.09483 D16 0.02760 -0.00015 0.00000 -0.00128 -0.00140 0.02620 D17 -0.00830 -0.00009 0.00000 -0.01056 -0.01029 -0.01859 D18 -3.11638 0.00056 0.00000 0.02976 0.02916 -3.08722 D19 -0.40946 -0.00057 0.00000 -0.03940 -0.03934 -0.44879 D20 1.71245 0.00001 0.00000 -0.03082 -0.03090 1.68155 D21 -2.55809 -0.00093 0.00000 -0.04033 -0.04031 -2.59840 D22 2.76353 0.00019 0.00000 -0.00068 -0.00028 2.76326 D23 -1.39775 0.00078 0.00000 0.00789 0.00816 -1.38959 D24 0.61490 -0.00016 0.00000 -0.00162 -0.00125 0.61365 D25 0.57057 0.00121 0.00000 0.05994 0.06022 0.63078 D26 -1.53576 0.00039 0.00000 0.05056 0.05078 -1.48498 D27 2.72813 0.00081 0.00000 0.05598 0.05610 2.78423 D28 -1.53562 0.00038 0.00000 0.05038 0.05059 -1.48503 D29 2.64123 -0.00044 0.00000 0.04100 0.04116 2.68239 D30 0.62194 -0.00002 0.00000 0.04641 0.04648 0.66842 D31 2.72829 0.00080 0.00000 0.05578 0.05591 2.78420 D32 0.62196 -0.00002 0.00000 0.04641 0.04647 0.66844 D33 -1.39733 0.00040 0.00000 0.05182 0.05179 -1.34554 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.089453 0.001800 NO RMS Displacement 0.024903 0.001200 NO Predicted change in Energy=-1.137677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488442 1.463843 0.022808 2 1 0 -1.487494 2.547633 0.125288 3 6 0 -2.632443 0.764943 0.050152 4 1 0 -3.588979 1.262413 0.192834 5 6 0 -2.632200 -0.692882 -0.147357 6 1 0 -3.588562 -1.190665 -0.290122 7 6 0 -1.487965 -1.391398 -0.120001 8 1 0 -1.486637 -2.475184 -0.222530 9 6 0 -0.165652 0.784080 -0.244943 10 6 0 -0.165372 -0.711181 0.147605 11 1 0 0.070539 0.890875 -1.318038 12 1 0 0.641448 1.306346 0.282872 13 1 0 0.070925 -0.817915 1.220666 14 1 0 0.641878 -1.233139 -0.380298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088624 0.000000 3 C 1.340875 2.120032 0.000000 4 H 2.117012 2.464263 1.087565 0.000000 5 C 2.447162 3.447553 1.471144 2.203256 0.000000 6 H 3.399242 4.308355 2.203260 2.500168 1.087565 7 C 2.858810 3.946661 2.447160 3.399241 1.340875 8 H 3.946660 5.034845 3.447557 4.308364 2.120039 9 C 1.511140 2.234828 2.484453 3.484196 2.876595 10 C 2.548885 3.516869 2.876608 3.951987 2.484467 11 H 2.134615 2.693604 3.032147 3.976538 3.344186 12 H 2.151480 2.469416 3.326505 4.231613 3.859894 13 H 3.012127 3.867226 3.344210 4.333486 3.032162 14 H 3.460415 4.368533 3.859896 4.945343 3.326519 6 7 8 9 10 6 H 0.000000 7 C 2.117012 0.000000 8 H 2.464274 1.088626 0.000000 9 C 3.951958 2.548888 3.516860 0.000000 10 C 3.484213 1.511145 2.234826 1.545930 0.000000 11 H 4.333410 3.012142 3.867207 1.103958 2.184112 12 H 4.945338 3.460424 4.368541 1.096705 2.177079 13 H 3.976590 2.134575 2.693577 2.184117 1.103942 14 H 4.231614 2.151519 2.469442 2.177062 1.096711 11 12 13 14 11 H 0.000000 12 H 1.749704 0.000000 13 H 3.060225 2.391116 0.000000 14 H 2.391071 2.624649 1.749709 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121109 -1.428170 0.059045 2 1 0 0.120105 -2.512808 0.152116 3 6 0 1.265148 -0.729596 0.092424 4 1 0 2.221662 -1.228336 0.230759 5 6 0 1.264979 0.729888 -0.092428 6 1 0 2.221365 1.228841 -0.230893 7 6 0 0.120783 1.428203 -0.058982 8 1 0 0.119511 2.512838 -0.152104 9 6 0 -1.201651 -0.746038 -0.202764 10 6 0 -1.201840 0.745760 0.202744 11 1 0 -1.437875 -0.843505 -1.276739 12 1 0 -2.008765 -1.272822 0.320520 13 1 0 -1.438105 0.843191 1.276697 14 1 0 -2.009076 1.272323 -0.320588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298420 5.0255549 2.6432766 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 218.1159044618 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000006 0.000024 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418611377 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 0.001760202 0.000968986 0.000024139 2 1 -0.000938899 -0.000384753 0.000531139 3 6 -0.001303115 -0.002749794 -0.001193685 4 1 0.000189302 0.000494585 0.000204893 5 6 -0.001301629 0.002748843 0.001190623 6 1 0.000189447 -0.000494607 -0.000198878 7 6 0.001765931 -0.000968822 -0.000040755 8 1 -0.000940521 0.000384986 -0.000528809 9 6 0.000713232 -0.000847940 -0.000510364 10 6 0.000708821 0.000849421 0.000510324 11 1 -0.000790295 -0.000555024 0.000219276 12 1 0.000368728 -0.000382704 0.000026689 13 1 -0.000783242 0.000556601 -0.000210689 14 1 0.000362037 0.000380222 -0.000023901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749794 RMS 0.000953637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062760 RMS 0.000496578 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=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5728D-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 --- 0.00506 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05905 0.09464 0.09517 0.09752 0.12181 Eigenvalues --- 0.13966 0.15957 0.15996 0.15998 0.20852 Eigenvalues --- 0.21214 0.21999 0.28128 0.30900 0.31013 Eigenvalues --- 0.32238 0.32383 0.32886 0.33072 0.35133 Eigenvalues --- 0.35142 0.35179 0.35196 0.37438 0.53761 Eigenvalues --- 0.56290 RFO step: Lambda=-2.35941996D-04 EMin= 5.05895810D-03 Quartic linear search produced a step of 0.10442. Iteration 1 RMS(Cart)= 0.02027151 RMS(Int)= 0.00023523 Iteration 2 RMS(Cart)= 0.00026243 RMS(Int)= 0.00007378 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05647 R2 2.53389 0.00108 -0.00027 0.00240 0.00216 2.53605 R3 2.85564 0.00044 0.00184 0.00087 0.00269 2.85833 R4 2.05520 0.00009 0.00006 0.00026 0.00033 2.05553 R5 2.78006 -0.00206 0.00127 -0.00561 -0.00428 2.77578 R6 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R7 2.53389 0.00108 -0.00027 0.00239 0.00216 2.53605 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85565 0.00044 0.00184 0.00086 0.00268 2.85833 R10 2.92138 -0.00140 0.00105 -0.00654 -0.00558 2.91580 R11 2.08618 -0.00044 -0.00161 -0.00128 -0.00289 2.08329 R12 2.07247 0.00010 -0.00208 0.00061 -0.00147 2.07100 R13 2.08615 -0.00043 -0.00159 -0.00124 -0.00283 2.08331 R14 2.07248 0.00010 -0.00210 0.00059 -0.00151 2.07098 A1 2.11500 -0.00108 -0.00222 -0.00563 -0.00780 2.10720 A2 2.05302 0.00099 0.00356 0.00778 0.01137 2.06440 A3 2.11295 0.00010 -0.00153 -0.00217 -0.00386 2.10909 A4 2.11139 -0.00052 -0.00261 -0.00275 -0.00535 2.10604 A5 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A6 2.06126 0.00059 0.00203 0.00426 0.00629 2.06755 A7 2.06127 0.00059 0.00202 0.00425 0.00628 2.06755 A8 2.11020 -0.00006 0.00055 -0.00128 -0.00080 2.10940 A9 2.11139 -0.00052 -0.00261 -0.00275 -0.00535 2.10604 A10 2.11501 -0.00108 -0.00222 -0.00564 -0.00782 2.10719 A11 2.11296 0.00010 -0.00153 -0.00219 -0.00387 2.10909 A12 2.05301 0.00099 0.00357 0.00778 0.01139 2.06440 A13 1.97171 -0.00007 -0.00071 -0.00595 -0.00695 1.96476 A14 1.89230 0.00000 0.00082 -0.00163 -0.00073 1.89157 A15 1.92273 0.00034 -0.00033 0.00657 0.00631 1.92904 A16 1.91809 -0.00010 0.00061 -0.00207 -0.00143 1.91666 A17 1.91587 -0.00042 0.00065 -0.00198 -0.00120 1.91467 A18 1.83827 0.00028 -0.00106 0.00588 0.00478 1.84305 A19 1.97171 -0.00007 -0.00070 -0.00595 -0.00695 1.96476 A20 1.89226 0.00000 0.00080 -0.00156 -0.00068 1.89158 A21 1.92277 0.00034 -0.00032 0.00651 0.00626 1.92902 A22 1.91811 -0.00011 0.00061 -0.00208 -0.00144 1.91667 A23 1.91584 -0.00041 0.00065 -0.00195 -0.00117 1.91467 A24 1.83829 0.00028 -0.00106 0.00586 0.00476 1.84305 D1 -0.01857 -0.00001 -0.00105 -0.00010 -0.00108 -0.01964 D2 3.09477 0.00021 -0.00430 0.00953 0.00533 3.10010 D3 -3.08701 -0.00012 0.00318 -0.00006 0.00305 -3.08397 D4 0.02633 0.00010 -0.00008 0.00956 0.00945 0.03578 D5 2.76331 -0.00026 0.00001 -0.02660 -0.02652 2.73679 D6 -1.38953 -0.00044 0.00090 -0.03430 -0.03338 -1.42291 D7 0.61369 0.00008 -0.00008 -0.02467 -0.02467 0.58902 D8 -0.44891 -0.00023 -0.00417 -0.02716 -0.03131 -0.48022 D9 1.68143 -0.00041 -0.00328 -0.03486 -0.03816 1.64327 D10 -2.59854 0.00010 -0.00425 -0.02524 -0.02946 -2.62799 D11 -2.95840 -0.00002 -0.00055 0.00881 0.00826 -2.95014 D12 0.21057 -0.00021 0.00255 -0.00030 0.00225 0.21283 D13 0.15572 0.00018 -0.00371 0.01806 0.01435 0.17007 D14 -2.95848 -0.00001 -0.00061 0.00895 0.00834 -2.95014 D15 3.09483 0.00021 -0.00427 0.00941 0.00525 3.10008 D16 0.02620 0.00010 -0.00015 0.00976 0.00959 0.03579 D17 -0.01859 0.00000 -0.00107 -0.00006 -0.00107 -0.01966 D18 -3.08722 -0.00011 0.00304 0.00028 0.00326 -3.08395 D19 -0.44879 -0.00024 -0.00411 -0.02735 -0.03144 -0.48023 D20 1.68155 -0.00042 -0.00323 -0.03502 -0.03827 1.64328 D21 -2.59840 0.00010 -0.00421 -0.02541 -0.02959 -2.62799 D22 2.76326 -0.00026 -0.00003 -0.02649 -0.02645 2.73681 D23 -1.38959 -0.00044 0.00085 -0.03416 -0.03328 -1.42287 D24 0.61365 0.00008 -0.00013 -0.02455 -0.02460 0.58905 D25 0.63078 0.00007 0.00629 0.03356 0.03985 0.67063 D26 -1.48498 0.00019 0.00530 0.04109 0.04642 -1.43856 D27 2.78423 0.00014 0.00586 0.03632 0.04217 2.82640 D28 -1.48503 0.00019 0.00528 0.04117 0.04648 -1.43855 D29 2.68239 0.00031 0.00430 0.04870 0.05305 2.73544 D30 0.66842 0.00027 0.00485 0.04393 0.04880 0.71722 D31 2.78420 0.00015 0.00584 0.03639 0.04221 2.82641 D32 0.66844 0.00027 0.00485 0.04392 0.04879 0.71722 D33 -1.34554 0.00022 0.00541 0.03915 0.04454 -1.30100 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066609 0.001800 NO RMS Displacement 0.020315 0.001200 NO Predicted change in Energy=-1.309450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484029 1.462014 0.031983 2 1 0 -1.490311 2.544007 0.148213 3 6 0 -2.629414 0.763047 0.055523 4 1 0 -3.582311 1.264511 0.209451 5 6 0 -2.629168 -0.690988 -0.152761 6 1 0 -3.581905 -1.192785 -0.306644 7 6 0 -1.483541 -1.389560 -0.129275 8 1 0 -1.489460 -2.471553 -0.245487 9 6 0 -0.165011 0.779750 -0.255328 10 6 0 -0.164747 -0.706840 0.157985 11 1 0 0.044121 0.867752 -1.334156 12 1 0 0.655971 1.303234 0.247666 13 1 0 0.044472 -0.794781 1.236815 14 1 0 0.656377 -1.230038 -0.345050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088235 0.000000 3 C 1.342020 2.116120 0.000000 4 H 2.115016 2.453023 1.087738 0.000000 5 C 2.445587 3.442786 1.468877 2.205370 0.000000 6 H 3.400546 4.306423 2.205376 2.510908 1.087744 7 C 2.856131 3.943348 2.445586 3.400539 1.342019 8 H 3.943346 5.030988 3.442781 4.306410 2.116115 9 C 1.512561 2.243183 2.483987 3.482665 2.871526 10 C 2.541714 3.510729 2.871524 3.945709 2.483986 11 H 2.134180 2.713251 3.014956 3.961205 3.312377 12 H 2.156694 2.481116 3.335038 4.238631 3.863859 13 H 2.980111 3.832507 3.312392 4.295313 3.014971 14 H 3.459861 4.369781 3.863841 4.949416 3.335020 6 7 8 9 10 6 H 0.000000 7 C 2.115020 0.000000 8 H 2.453021 1.088232 0.000000 9 C 3.945719 2.541715 3.510731 0.000000 10 C 3.482671 1.512562 2.243183 1.542976 0.000000 11 H 4.295306 2.980092 3.832497 1.102429 2.179323 12 H 4.949441 3.459875 4.369793 1.095924 2.173020 13 H 3.961223 2.134195 2.713251 2.179340 1.102443 14 H 4.238620 2.156677 2.481107 2.173010 1.095913 11 12 13 14 11 H 0.000000 12 H 1.751048 0.000000 13 H 3.061684 2.398752 0.000000 14 H 2.398731 2.601687 1.751049 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118269 -1.426710 0.062386 2 1 0 0.124295 -2.510101 0.164769 3 6 0 1.263822 -0.728374 0.094836 4 1 0 2.216602 -1.231993 0.242317 5 6 0 1.263919 0.728206 -0.094836 6 1 0 2.216773 1.231703 -0.242310 7 6 0 0.118460 1.426694 -0.062391 8 1 0 0.124635 2.510083 -0.164755 9 6 0 -1.200592 -0.740512 -0.216146 10 6 0 -1.200492 0.740670 0.216146 11 1 0 -1.409766 -0.814660 -1.296006 12 1 0 -2.021689 -1.270190 0.280132 13 1 0 -1.409668 0.814857 1.296017 14 1 0 -2.021501 1.270455 -0.280138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416348 5.0270418 2.6532076 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 218.2674237671 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 -0.000001 0.000092 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418800155 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 0.000967667 0.000335986 -0.000301700 2 1 -0.000002256 -0.000166218 0.000297407 3 6 -0.000596728 -0.001280510 -0.000245805 4 1 0.000008688 -0.000043570 0.000118611 5 6 -0.000600903 0.001278823 0.000244758 6 1 0.000012464 0.000045820 -0.000118095 7 6 0.000967381 -0.000333384 0.000304745 8 1 -0.000001710 0.000164332 -0.000298282 9 6 -0.000485272 -0.000199263 0.000564488 10 6 -0.000488666 0.000200111 -0.000555438 11 1 -0.000335537 -0.000335849 -0.000642934 12 1 0.000443115 0.000175457 0.000155339 13 1 -0.000337766 0.000336586 0.000635069 14 1 0.000449524 -0.000178321 -0.000158163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280510 RMS 0.000478534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029859 RMS 0.000245802 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 5.3643D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02114 0.02345 0.03754 0.03977 0.05427 Eigenvalues --- 0.05909 0.09304 0.09440 0.09775 0.12119 Eigenvalues --- 0.15937 0.15951 0.15998 0.16154 0.20717 Eigenvalues --- 0.21133 0.21999 0.28046 0.31001 0.31662 Eigenvalues --- 0.32383 0.32864 0.32888 0.34527 0.35136 Eigenvalues --- 0.35147 0.35179 0.35214 0.37809 0.53725 Eigenvalues --- 0.55680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52770167D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85366 -0.85366 Iteration 1 RMS(Cart)= 0.03169993 RMS(Int)= 0.00055246 Iteration 2 RMS(Cart)= 0.00062403 RMS(Int)= 0.00017730 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R2 2.53605 0.00066 0.00185 0.00104 0.00297 2.53902 R3 2.85833 -0.00039 0.00229 -0.00236 -0.00013 2.85820 R4 2.05553 -0.00001 0.00028 -0.00016 0.00011 2.05564 R5 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77161 R6 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R7 2.53605 0.00066 0.00184 0.00104 0.00297 2.53902 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05586 R9 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85819 R10 2.91580 -0.00049 -0.00476 -0.00039 -0.00532 2.91048 R11 2.08329 0.00054 -0.00247 0.00295 0.00049 2.08378 R12 2.07100 0.00049 -0.00126 0.00147 0.00021 2.07121 R13 2.08331 0.00053 -0.00242 0.00290 0.00048 2.08380 R14 2.07098 0.00049 -0.00129 0.00151 0.00022 2.07120 A1 2.10720 -0.00004 -0.00666 0.00356 -0.00290 2.10430 A2 2.06440 0.00007 0.00971 0.00014 0.01003 2.07443 A3 2.10909 -0.00003 -0.00329 -0.00349 -0.00718 2.10191 A4 2.10604 0.00005 -0.00457 0.00157 -0.00291 2.10312 A5 2.10940 -0.00005 -0.00069 -0.00101 -0.00188 2.10752 A6 2.06755 0.00000 0.00537 -0.00069 0.00476 2.07231 A7 2.06755 0.00000 0.00536 -0.00069 0.00476 2.07230 A8 2.10940 -0.00005 -0.00068 -0.00100 -0.00187 2.10753 A9 2.10604 0.00005 -0.00457 0.00157 -0.00291 2.10312 A10 2.10719 -0.00004 -0.00667 0.00357 -0.00290 2.10429 A11 2.10909 -0.00003 -0.00331 -0.00348 -0.00718 2.10191 A12 2.06440 0.00007 0.00972 0.00013 0.01004 2.07444 A13 1.96476 0.00004 -0.00593 -0.00398 -0.01065 1.95411 A14 1.89157 0.00003 -0.00062 -0.00020 -0.00069 1.89089 A15 1.92904 0.00000 0.00539 0.00083 0.00645 1.93548 A16 1.91666 -0.00017 -0.00122 -0.00166 -0.00280 1.91386 A17 1.91467 -0.00007 -0.00102 0.00307 0.00234 1.91701 A18 1.84305 0.00017 0.00408 0.00226 0.00624 1.84929 A19 1.96476 0.00004 -0.00593 -0.00398 -0.01065 1.95411 A20 1.89158 0.00003 -0.00058 -0.00026 -0.00070 1.89088 A21 1.92902 0.00000 0.00534 0.00090 0.00647 1.93549 A22 1.91667 -0.00017 -0.00123 -0.00166 -0.00281 1.91386 A23 1.91467 -0.00007 -0.00100 0.00306 0.00236 1.91703 A24 1.84305 0.00017 0.00406 0.00227 0.00623 1.84928 D1 -0.01964 0.00002 -0.00092 0.00288 0.00200 -0.01764 D2 3.10010 0.00002 0.00455 -0.00401 0.00061 3.10071 D3 -3.08397 -0.00007 0.00260 -0.00026 0.00230 -3.08167 D4 0.03578 -0.00006 0.00807 -0.00715 0.00090 0.03668 D5 2.73679 -0.00014 -0.02264 -0.01864 -0.04121 2.69558 D6 -1.42291 -0.00030 -0.02849 -0.02344 -0.05199 -1.47489 D7 0.58902 -0.00008 -0.02106 -0.02039 -0.04134 0.54767 D8 -0.48022 -0.00007 -0.02672 -0.01542 -0.04204 -0.52227 D9 1.64327 -0.00023 -0.03258 -0.02022 -0.05282 1.59045 D10 -2.62799 0.00000 -0.02515 -0.01717 -0.04218 -2.67017 D11 -2.95014 0.00008 0.00705 0.01342 0.02044 -2.92970 D12 0.21283 0.00007 0.00192 0.02002 0.02186 0.23469 D13 0.17007 0.00009 0.01225 0.00670 0.01898 0.18905 D14 -2.95014 0.00008 0.00712 0.01331 0.02040 -2.92974 D15 3.10008 0.00002 0.00448 -0.00390 0.00065 3.10073 D16 0.03579 -0.00006 0.00818 -0.00732 0.00085 0.03664 D17 -0.01966 0.00002 -0.00091 0.00288 0.00200 -0.01766 D18 -3.08395 -0.00007 0.00278 -0.00053 0.00221 -3.08175 D19 -0.48023 -0.00007 -0.02684 -0.01526 -0.04200 -0.52223 D20 1.64328 -0.00023 -0.03267 -0.02011 -0.05280 1.59048 D21 -2.62799 0.00000 -0.02526 -0.01704 -0.04216 -2.67015 D22 2.73681 -0.00014 -0.02258 -0.01875 -0.04125 2.69556 D23 -1.42287 -0.00030 -0.02841 -0.02359 -0.05205 -1.47493 D24 0.58905 -0.00008 -0.02100 -0.02053 -0.04142 0.54763 D25 0.67063 0.00012 0.03402 0.02656 0.06054 0.73117 D26 -1.43856 0.00017 0.03963 0.03071 0.07037 -1.36820 D27 2.82640 0.00010 0.03600 0.02717 0.06310 2.88950 D28 -1.43855 0.00016 0.03968 0.03063 0.07034 -1.36821 D29 2.73544 0.00021 0.04529 0.03478 0.08017 2.81561 D30 0.71722 0.00014 0.04166 0.03123 0.07291 0.79012 D31 2.82641 0.00010 0.03604 0.02709 0.06307 2.88948 D32 0.71722 0.00014 0.04165 0.03124 0.07290 0.79012 D33 -1.30100 0.00007 0.03802 0.02770 0.06563 -1.23537 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104736 0.001800 NO RMS Displacement 0.031821 0.001200 NO Predicted change in Energy=-9.129989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477095 1.459941 0.044688 2 1 0 -1.484850 2.539247 0.181099 3 6 0 -2.623698 0.759960 0.068471 4 1 0 -3.573368 1.261679 0.240836 5 6 0 -2.623452 -0.687899 -0.165690 6 1 0 -3.572957 -1.189938 -0.338060 7 6 0 -1.476609 -1.387491 -0.141945 8 1 0 -1.484005 -2.466795 -0.278374 9 6 0 -0.166953 0.773558 -0.271604 10 6 0 -0.166685 -0.700654 0.174252 11 1 0 0.001511 0.831998 -1.359778 12 1 0 0.673460 1.302565 0.192242 13 1 0 0.001863 -0.759027 1.262428 14 1 0 0.673882 -1.229375 -0.289628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087919 0.000000 3 C 1.343591 2.115543 0.000000 4 H 2.114744 2.449011 1.087798 0.000000 5 C 2.443688 3.439643 1.466672 2.206458 0.000000 6 H 3.400146 4.305408 2.206459 2.519037 1.087803 7 C 2.853543 3.940012 2.443693 3.400151 1.343593 8 H 3.940009 5.027083 3.439643 4.305407 2.115539 9 C 1.512492 2.249321 2.480207 3.479154 2.860325 10 C 2.530244 3.497794 2.860331 3.932006 2.480207 11 H 2.133803 2.738297 2.989450 3.940350 3.259811 12 H 2.161348 2.487530 3.343799 4.247303 3.867776 13 H 2.931557 3.776003 3.259819 4.231924 2.989458 14 H 3.459898 4.368549 3.867780 4.952361 3.343795 6 7 8 9 10 6 H 0.000000 7 C 2.114749 0.000000 8 H 2.449009 1.087917 0.000000 9 C 3.931996 2.530246 3.497793 0.000000 10 C 3.479159 1.512490 2.249323 1.540159 0.000000 11 H 4.231898 2.931568 3.776007 1.102688 2.174985 12 H 4.952358 3.459896 4.368547 1.096036 2.172338 13 H 3.940378 2.133801 2.738310 2.174987 1.102698 14 H 4.247298 2.161347 2.487530 2.172343 1.096031 11 12 13 14 11 H 0.000000 12 H 1.755482 0.000000 13 H 3.067137 2.417954 0.000000 14 H 2.417967 2.577387 1.755481 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113950 -1.425257 0.065548 2 1 0 0.121586 -2.507018 0.180886 3 6 0 1.260632 -0.726001 0.102943 4 1 0 2.210250 -1.231093 0.265467 5 6 0 1.260544 0.726148 -0.102941 6 1 0 2.210102 1.231346 -0.265515 7 6 0 0.113781 1.425274 -0.065528 8 1 0 0.121296 2.507031 -0.180886 9 6 0 -1.196122 -0.732689 -0.237264 10 6 0 -1.196213 0.732549 0.237252 11 1 0 -1.364621 -0.769881 -1.326367 12 1 0 -2.036584 -1.270545 0.216201 13 1 0 -1.364726 0.769712 1.326364 14 1 0 -2.036731 1.270310 -0.216207 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529962 5.0396942 2.6713884 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 218.5268963001 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002174 0.000000 -0.000063 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898545 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 -0.000400696 -0.000265272 -0.000302843 2 1 0.000464185 -0.000028041 0.000110343 3 6 0.000205540 0.000502659 -0.000098184 4 1 -0.000148614 -0.000376299 0.000095159 5 6 0.000203836 -0.000504608 0.000096176 6 1 -0.000146424 0.000376854 -0.000092450 7 6 -0.000403401 0.000268178 0.000297996 8 1 0.000464762 0.000026781 -0.000109862 9 6 -0.000398357 0.000132700 0.000854223 10 6 -0.000400328 -0.000132353 -0.000842620 11 1 0.000128857 -0.000193720 -0.000520911 12 1 0.000149880 0.000224741 0.000060562 13 1 0.000128689 0.000194458 0.000515346 14 1 0.000152069 -0.000226078 -0.000062933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854223 RMS 0.000332813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522803 RMS 0.000189942 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= -9.84D-05 DEPred=-9.13D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 9.0217D-01 7.9574D-01 Trust test= 1.08D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-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 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17840 0.20517 Eigenvalues --- 0.21004 0.21999 0.27899 0.30978 0.31596 Eigenvalues --- 0.32383 0.32885 0.32921 0.35089 0.35138 Eigenvalues --- 0.35179 0.35185 0.35459 0.37351 0.53666 Eigenvalues --- 0.55672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.61195470D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20057 -0.49489 0.29432 Iteration 1 RMS(Cart)= 0.00260727 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00004135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R2 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R3 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R4 2.05564 -0.00003 -0.00007 0.00001 -0.00006 2.05558 R5 2.77161 0.00008 0.00042 -0.00010 0.00028 2.77189 R6 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R7 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R8 2.05586 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85819 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R10 2.91048 -0.00015 0.00057 -0.00130 -0.00068 2.90980 R11 2.08378 0.00052 0.00095 0.00042 0.00137 2.08515 R12 2.07121 0.00025 0.00048 -0.00001 0.00047 2.07168 R13 2.08380 0.00052 0.00093 0.00043 0.00136 2.08516 R14 2.07120 0.00025 0.00049 -0.00002 0.00047 2.07167 A1 2.10430 0.00045 0.00171 0.00102 0.00268 2.10698 A2 2.07443 -0.00045 -0.00133 -0.00104 -0.00242 2.07201 A3 2.10191 0.00001 -0.00030 0.00033 0.00012 2.10202 A4 2.10312 0.00042 0.00099 0.00159 0.00257 2.10569 A5 2.10752 -0.00004 -0.00014 -0.00016 -0.00028 2.10725 A6 2.07231 -0.00038 -0.00089 -0.00132 -0.00223 2.07008 A7 2.07230 -0.00038 -0.00089 -0.00131 -0.00223 2.07008 A8 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A9 2.10312 0.00042 0.00099 0.00159 0.00257 2.10569 A10 2.10429 0.00045 0.00172 0.00101 0.00268 2.10697 A11 2.10191 0.00001 -0.00030 0.00032 0.00011 2.10202 A12 2.07444 -0.00046 -0.00134 -0.00104 -0.00243 2.07201 A13 1.95411 0.00005 -0.00009 -0.00013 -0.00005 1.95406 A14 1.89089 0.00009 0.00008 0.00108 0.00113 1.89202 A15 1.93548 -0.00006 -0.00056 0.00047 -0.00015 1.93534 A16 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.84929 0.00002 -0.00015 0.00014 0.00001 1.84930 A19 1.95411 0.00005 -0.00009 -0.00013 -0.00005 1.95406 A20 1.89088 0.00009 0.00006 0.00112 0.00115 1.89203 A21 1.93549 -0.00006 -0.00054 0.00044 -0.00016 1.93533 A22 1.91386 -0.00018 -0.00014 -0.00202 -0.00219 1.91167 A23 1.91703 0.00008 0.00082 0.00044 0.00119 1.91822 A24 1.84928 0.00002 -0.00015 0.00014 0.00002 1.84930 D1 -0.01764 -0.00002 0.00072 0.00061 0.00132 -0.01632 D2 3.10071 0.00001 -0.00145 0.00612 0.00467 3.10538 D3 -3.08167 -0.00006 -0.00044 -0.00407 -0.00450 -3.08617 D4 0.03668 -0.00003 -0.00260 0.00144 -0.00115 0.03553 D5 2.69558 -0.00003 -0.00046 -0.00536 -0.00583 2.68974 D6 -1.47489 -0.00017 -0.00060 -0.00726 -0.00785 -1.48274 D7 0.54767 -0.00012 -0.00103 -0.00620 -0.00725 0.54042 D8 -0.52227 0.00006 0.00078 -0.00067 0.00009 -0.52217 D9 1.59045 -0.00008 0.00064 -0.00257 -0.00192 1.58854 D10 -2.67017 -0.00004 0.00021 -0.00150 -0.00132 -2.67149 D11 -2.92970 0.00006 0.00167 0.00328 0.00496 -2.92475 D12 0.23469 0.00002 0.00372 -0.00209 0.00166 0.23635 D13 0.18905 0.00010 -0.00042 0.00873 0.00830 0.19736 D14 -2.92974 0.00006 0.00164 0.00337 0.00501 -2.92473 D15 3.10073 0.00001 -0.00142 0.00606 0.00464 3.10537 D16 0.03664 -0.00003 -0.00265 0.00156 -0.00108 0.03556 D17 -0.01766 -0.00002 0.00072 0.00063 0.00134 -0.01632 D18 -3.08175 -0.00006 -0.00052 -0.00386 -0.00438 -3.08613 D19 -0.52223 0.00005 0.00083 -0.00079 0.00002 -0.52220 D20 1.59048 -0.00008 0.00067 -0.00265 -0.00197 1.58851 D21 -2.67015 -0.00004 0.00025 -0.00159 -0.00137 -2.67152 D22 2.69556 -0.00003 -0.00049 -0.00530 -0.00580 2.68975 D23 -1.47493 -0.00017 -0.00064 -0.00716 -0.00779 -1.48272 D24 0.54763 -0.00012 -0.00107 -0.00610 -0.00719 0.54044 D25 0.73117 -0.00003 0.00041 0.00003 0.00046 0.73163 D26 -1.36820 -0.00005 0.00045 0.00008 0.00053 -1.36767 D27 2.88950 -0.00002 0.00025 0.00082 0.00108 2.89058 D28 -1.36821 -0.00005 0.00043 0.00013 0.00055 -1.36766 D29 2.81561 -0.00007 0.00047 0.00018 0.00062 2.81623 D30 0.79012 -0.00004 0.00026 0.00092 0.00117 0.79130 D31 2.88948 -0.00002 0.00022 0.00087 0.00111 2.89059 D32 0.79012 -0.00004 0.00026 0.00092 0.00118 0.79130 D33 -1.23537 0.00000 0.00006 0.00166 0.00173 -1.23364 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.007409 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-7.108575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477438 1.459808 0.043519 2 1 0 -1.481593 2.538613 0.183822 3 6 0 -2.624022 0.760045 0.068400 4 1 0 -3.574433 1.259012 0.244412 5 6 0 -2.623778 -0.687985 -0.165639 6 1 0 -3.574030 -1.187285 -0.341579 7 6 0 -1.476951 -1.387350 -0.140826 8 1 0 -1.480745 -2.466158 -0.281117 9 6 0 -0.167544 0.773157 -0.272311 10 6 0 -0.167286 -0.700249 0.174969 11 1 0 0.000856 0.828077 -1.361414 12 1 0 0.673208 1.303660 0.189791 13 1 0 0.001176 -0.755109 1.264070 14 1 0 0.673627 -1.230468 -0.287160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087898 0.000000 3 C 1.343481 2.117020 0.000000 4 H 2.116144 2.453779 1.087764 0.000000 5 C 2.443534 3.440588 1.466821 2.205149 0.000000 6 H 3.398691 4.305421 2.205151 2.515503 1.087765 7 C 2.853120 3.939366 2.443532 3.398687 1.343480 8 H 3.939366 5.026321 3.440585 4.305415 2.117016 9 C 1.512303 2.247580 2.480028 3.479935 2.859965 10 C 2.529748 3.495384 2.859959 3.930926 2.480024 11 H 2.135012 2.740683 2.989813 3.942978 3.258379 12 H 2.161263 2.483609 3.343947 4.248227 3.868217 13 H 2.929488 3.770165 3.258370 4.228636 2.989808 14 H 3.460349 4.367238 3.868211 4.952383 3.343941 6 7 8 9 10 6 H 0.000000 7 C 2.116144 0.000000 8 H 2.453775 1.087898 0.000000 9 C 3.930938 2.529749 3.495388 0.000000 10 C 3.479932 1.512302 2.247582 1.539800 0.000000 11 H 4.228659 2.929483 3.770168 1.103414 2.173598 12 H 4.952393 3.460352 4.367241 1.096283 2.173086 13 H 3.942966 2.135022 2.740689 2.173598 1.103417 14 H 4.248225 2.161253 2.483604 2.173086 1.096281 11 12 13 14 11 H 0.000000 12 H 1.756267 0.000000 13 H 3.065884 2.417485 0.000000 14 H 2.417489 2.578621 1.756266 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113812 -1.425113 0.064439 2 1 0 0.117701 -2.506446 0.183716 3 6 0 1.260570 -0.726251 0.102906 4 1 0 2.210861 -1.228786 0.269148 5 6 0 1.260682 0.726059 -0.102904 6 1 0 2.211054 1.228453 -0.269117 7 6 0 0.114030 1.425094 -0.064455 8 1 0 0.118089 2.506427 -0.183721 9 6 0 -1.195918 -0.732119 -0.237934 10 6 0 -1.195800 0.732301 0.237940 11 1 0 -1.364354 -0.765789 -1.327896 12 1 0 -2.036793 -1.271308 0.213776 13 1 0 -1.364226 0.765995 1.327906 14 1 0 -2.036591 1.271624 -0.213760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546118 5.0394796 2.6722378 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 218.5395939763 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000001 0.000068 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910123 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 -0.000189408 -0.000105201 -0.000033071 2 1 0.000147693 -0.000003082 -0.000011450 3 6 0.000163398 0.000291936 0.000133084 4 1 -0.000052134 -0.000110141 0.000009227 5 6 0.000162150 -0.000291651 -0.000132712 6 1 -0.000051458 0.000110772 -0.000010447 7 6 -0.000190158 0.000105160 0.000037284 8 1 0.000148253 0.000002779 0.000010874 9 6 -0.000103536 -0.000003808 0.000040194 10 6 -0.000102718 0.000003671 -0.000040017 11 1 0.000016738 0.000014659 -0.000132753 12 1 0.000016934 0.000077215 0.000016297 13 1 0.000015133 -0.000015063 0.000130511 14 1 0.000019114 -0.000077245 -0.000017021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291936 RMS 0.000109384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150620 RMS 0.000063866 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= -1.16D-05 DEPred=-7.11D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.3383D+00 7.3156D-02 Trust test= 1.63D+00 RLast= 2.44D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02216 0.02345 0.03810 0.04204 0.05462 Eigenvalues --- 0.06006 0.09205 0.09330 0.09682 0.12029 Eigenvalues --- 0.12769 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28080 0.30978 0.31627 Eigenvalues --- 0.32382 0.32412 0.32886 0.33338 0.35134 Eigenvalues --- 0.35143 0.35179 0.35217 0.37292 0.53665 Eigenvalues --- 0.56015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.15616887D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13515 0.01831 -0.33060 0.17713 Iteration 1 RMS(Cart)= 0.00223184 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R2 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R3 2.85784 -0.00008 -0.00054 0.00030 -0.00024 2.85760 R4 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R5 2.77189 0.00014 0.00016 0.00036 0.00050 2.77239 R6 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R7 2.53881 -0.00012 0.00004 -0.00027 -0.00024 2.53857 R8 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R9 2.85784 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R10 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90971 R11 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R12 2.07168 0.00006 0.00036 -0.00019 0.00017 2.07184 R13 2.08516 0.00013 0.00076 -0.00022 0.00054 2.08569 R14 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 A1 2.10698 0.00015 0.00130 0.00015 0.00143 2.10840 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A3 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A4 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A5 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A6 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A7 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A8 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A9 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A10 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A11 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A13 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A14 1.89202 0.00001 0.00018 0.00028 0.00044 1.89246 A15 1.93534 -0.00005 -0.00015 -0.00021 -0.00039 1.93495 A16 1.91167 0.00001 -0.00047 0.00052 0.00004 1.91171 A17 1.91822 0.00004 0.00073 -0.00017 0.00053 1.91875 A18 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A19 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A20 1.89203 0.00001 0.00017 0.00028 0.00043 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00003 0.00073 -0.00017 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D2 3.10538 -0.00003 -0.00022 0.00000 -0.00022 3.10516 D3 -3.08617 0.00000 -0.00080 -0.00026 -0.00106 -3.08723 D4 0.03553 -0.00003 -0.00169 -0.00005 -0.00174 0.03379 D5 2.68974 -0.00002 -0.00242 -0.00107 -0.00348 2.68626 D6 -1.48274 0.00000 -0.00313 -0.00046 -0.00357 -1.48631 D7 0.54042 -0.00003 -0.00296 -0.00043 -0.00339 0.53703 D8 -0.52217 -0.00001 -0.00089 -0.00100 -0.00190 -0.52407 D9 1.58854 0.00001 -0.00160 -0.00039 -0.00199 1.58654 D10 -2.67149 -0.00002 -0.00143 -0.00036 -0.00181 -2.67330 D11 -2.92475 0.00004 0.00234 0.00085 0.00320 -2.92155 D12 0.23635 0.00007 0.00318 0.00063 0.00383 0.24018 D13 0.19736 0.00001 0.00149 0.00107 0.00256 0.19991 D14 -2.92473 0.00004 0.00233 0.00085 0.00318 -2.92155 D15 3.10537 -0.00003 -0.00020 0.00000 -0.00021 3.10516 D16 0.03556 -0.00003 -0.00171 -0.00006 -0.00177 0.03379 D17 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D18 -3.08613 0.00000 -0.00083 -0.00028 -0.00110 -3.08723 D19 -0.52220 -0.00001 -0.00087 -0.00099 -0.00187 -0.52407 D20 1.58851 0.00001 -0.00159 -0.00038 -0.00197 1.58654 D21 -2.67152 -0.00002 -0.00141 -0.00035 -0.00178 -2.67330 D22 2.68975 -0.00002 -0.00243 -0.00106 -0.00350 2.68626 D23 -1.48272 0.00000 -0.00315 -0.00046 -0.00359 -1.48631 D24 0.54044 -0.00003 -0.00297 -0.00043 -0.00341 0.53703 D25 0.73163 0.00005 0.00229 0.00138 0.00369 0.73531 D26 -1.36767 0.00003 0.00265 0.00091 0.00356 -1.36411 D27 2.89058 0.00001 0.00236 0.00072 0.00310 2.89368 D28 -1.36766 0.00003 0.00264 0.00091 0.00355 -1.36411 D29 2.81623 0.00001 0.00299 0.00044 0.00342 2.81965 D30 0.79130 -0.00001 0.00270 0.00025 0.00296 0.79425 D31 2.89059 0.00001 0.00235 0.00072 0.00309 2.89368 D32 0.79130 -0.00001 0.00270 0.00026 0.00296 0.79425 D33 -1.23364 -0.00003 0.00242 0.00007 0.00249 -1.23114 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006468 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-1.692904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477247 1.459708 0.043772 2 1 0 -1.479604 2.538307 0.185550 3 6 0 -2.623675 0.759971 0.069679 4 1 0 -3.574454 1.257534 0.247640 5 6 0 -2.623431 -0.687910 -0.166911 6 1 0 -3.574048 -1.185799 -0.344830 7 6 0 -1.476762 -1.387253 -0.141057 8 1 0 -1.478754 -2.465852 -0.282836 9 6 0 -0.168029 0.772744 -0.273577 10 6 0 -0.167766 -0.699838 0.176235 11 1 0 -0.001344 0.825750 -1.363330 12 1 0 0.673375 1.304274 0.186369 13 1 0 -0.001016 -0.752786 1.265981 14 1 0 0.673800 -1.231080 -0.283747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087880 0.000000 3 C 1.343354 2.117736 0.000000 4 H 2.116769 2.456142 1.087759 0.000000 5 C 2.443438 3.441082 1.467083 2.204778 0.000000 6 H 3.397983 4.305457 2.204778 2.514139 1.087759 7 C 2.852954 3.939124 2.443438 3.397983 1.343354 8 H 3.939124 5.026032 3.441082 4.305458 2.117736 9 C 1.512179 2.246829 2.479553 3.480003 2.859001 10 C 2.529017 3.493793 2.859001 3.929622 2.479553 11 H 2.135446 2.741739 2.989056 3.943194 3.255446 12 H 2.160942 2.481563 3.343713 4.248528 3.868143 13 H 2.927146 3.766277 3.255443 4.224673 2.989055 14 H 3.460435 4.366425 3.868144 4.952094 3.343714 6 7 8 9 10 6 H 0.000000 7 C 2.116769 0.000000 8 H 2.456143 1.087880 0.000000 9 C 3.929622 2.529017 3.493793 0.000000 10 C 3.480003 1.512179 2.246829 1.539750 0.000000 11 H 4.224675 2.927147 3.766278 1.103701 2.173794 12 H 4.952093 3.460435 4.366424 1.096373 2.173496 13 H 3.943192 2.135446 2.741740 2.173792 1.103700 14 H 4.248528 2.160942 2.481563 2.173497 1.096373 11 12 13 14 11 H 0.000000 12 H 1.756644 0.000000 13 H 3.066766 2.419062 0.000000 14 H 2.419064 2.578570 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113741 -1.425029 0.064252 2 1 0 0.115913 -2.506221 0.184676 3 6 0 1.260290 -0.726140 0.103958 4 1 0 2.210987 -1.227288 0.272023 5 6 0 1.260293 0.726136 -0.103958 6 1 0 2.210991 1.227281 -0.272022 7 6 0 0.113746 1.425029 -0.064252 8 1 0 0.115921 2.506221 -0.184678 9 6 0 -1.195366 -0.731698 -0.239420 10 6 0 -1.195363 0.731702 0.239420 11 1 0 -1.362083 -0.763120 -1.330004 12 1 0 -2.036851 -1.272073 0.209949 13 1 0 -1.362079 0.763122 1.330004 14 1 0 -2.036847 1.272080 -0.209947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548303 5.0408668 2.6736355 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 218.5575691456 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 0.000000 -0.000038 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053237 0.000003492 0.000023519 2 1 0.000000032 0.000007488 -0.000005708 3 6 0.000029672 0.000091584 0.000009737 4 1 -0.000004057 -0.000007519 0.000002003 5 6 0.000029965 -0.000091631 -0.000009644 6 1 -0.000004160 0.000007444 -0.000002086 7 6 -0.000053450 -0.000003464 -0.000023582 8 1 0.000000004 -0.000007443 0.000005768 9 6 0.000044805 -0.000043659 -0.000053285 10 6 0.000044920 0.000043757 0.000052970 11 1 -0.000010241 -0.000001242 0.000033860 12 1 -0.000006980 0.000006450 -0.000005670 13 1 -0.000010183 0.000001125 -0.000033630 14 1 -0.000007089 -0.000006380 0.000005747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091631 RMS 0.000031673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070247 RMS 0.000013932 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=-1.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3383D+00 4.7734D-02 Trust test= 9.96D-01 RLast= 1.59D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01334 0.01634 0.01975 Eigenvalues --- 0.02231 0.02346 0.03814 0.04224 0.05462 Eigenvalues --- 0.05996 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28062 0.30975 0.31658 Eigenvalues --- 0.32383 0.32885 0.32979 0.33234 0.35133 Eigenvalues --- 0.35142 0.35179 0.35218 0.38128 0.53660 Eigenvalues --- 0.55685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.63392731D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25498 -0.28635 0.01571 0.05146 -0.03580 Iteration 1 RMS(Cart)= 0.00075840 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R4 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R5 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R6 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R7 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R11 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R12 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R14 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 A1 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A4 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A5 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A6 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A7 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A8 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A9 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A16 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A19 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A20 1.89246 0.00000 0.00006 -0.00002 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D2 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D3 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D4 0.03379 0.00000 -0.00008 0.00005 -0.00004 0.03376 D5 2.68626 0.00000 -0.00101 0.00007 -0.00094 2.68532 D6 -1.48631 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D7 0.53703 0.00000 -0.00087 -0.00008 -0.00095 0.53608 D8 -0.52407 0.00000 -0.00095 -0.00007 -0.00102 -0.52509 D9 1.58654 0.00000 -0.00099 -0.00019 -0.00118 1.58536 D10 -2.67330 -0.00001 -0.00081 -0.00022 -0.00103 -2.67433 D11 -2.92155 0.00000 0.00064 0.00001 0.00064 -2.92091 D12 0.24018 0.00000 0.00066 -0.00005 0.00061 0.24079 D13 0.19991 0.00000 0.00061 0.00006 0.00067 0.20058 D14 -2.92155 0.00000 0.00063 0.00001 0.00064 -2.92091 D15 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D16 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D17 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D18 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D19 -0.52407 0.00000 -0.00095 -0.00008 -0.00102 -0.52509 D20 1.58654 0.00000 -0.00098 -0.00020 -0.00118 1.58536 D21 -2.67330 -0.00001 -0.00081 -0.00023 -0.00103 -2.67434 D22 2.68626 0.00000 -0.00101 0.00007 -0.00094 2.68532 D23 -1.48631 0.00000 -0.00105 -0.00005 -0.00110 -1.48741 D24 0.53703 0.00000 -0.00088 -0.00008 -0.00095 0.53608 D25 0.73531 0.00001 0.00140 0.00011 0.00151 0.73682 D26 -1.36411 0.00001 0.00145 0.00019 0.00164 -1.36247 D27 2.89368 0.00000 0.00128 0.00016 0.00144 2.89512 D28 -1.36411 0.00001 0.00145 0.00019 0.00164 -1.36247 D29 2.81965 0.00000 0.00150 0.00027 0.00177 2.82142 D30 0.79425 0.00000 0.00132 0.00025 0.00157 0.79582 D31 2.89368 0.00000 0.00128 0.00017 0.00144 2.89512 D32 0.79425 0.00000 0.00132 0.00025 0.00157 0.79582 D33 -1.23114 0.00000 0.00115 0.00022 0.00137 -1.22977 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002538 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-4.952258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477116 1.459705 0.044088 2 1 0 -1.479333 2.538262 0.186248 3 6 0 -2.623526 0.759973 0.070027 4 1 0 -3.574308 1.257339 0.248530 5 6 0 -2.623283 -0.687912 -0.167260 6 1 0 -3.573902 -1.185605 -0.345719 7 6 0 -1.476631 -1.387250 -0.141374 8 1 0 -1.478483 -2.465807 -0.283534 9 6 0 -0.168075 0.772575 -0.273986 10 6 0 -0.167812 -0.699670 0.176644 11 1 0 -0.002307 0.824892 -1.363860 12 1 0 0.673686 1.304342 0.185025 13 1 0 -0.001979 -0.751929 1.266510 14 1 0 0.674112 -1.231147 -0.282404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116828 2.456331 1.087760 0.000000 5 C 2.443486 3.441190 1.467200 2.204843 0.000000 6 H 3.397959 4.305507 2.204843 2.514182 1.087760 7 C 2.852989 3.939160 2.443486 3.397959 1.343337 8 H 3.939160 5.026072 3.441189 4.305507 2.117781 9 C 1.512252 2.246967 2.479465 3.480006 2.858751 10 C 2.528784 3.493477 2.858751 3.929283 2.479464 11 H 2.135502 2.742276 2.988484 3.942842 3.254219 12 H 2.161007 2.481542 3.343826 4.248729 3.868228 13 H 2.926033 3.764956 3.254217 4.223148 2.988483 14 H 3.460500 4.366394 3.868227 4.952123 3.343826 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929284 2.528784 3.493477 0.000000 10 C 3.480006 1.512252 2.246967 1.539666 0.000000 11 H 4.223150 2.926033 3.764957 1.103649 2.173667 12 H 4.952124 3.460500 4.366395 1.096371 2.173534 13 H 3.942841 2.135502 2.742276 2.173667 1.103649 14 H 4.248729 2.161007 2.481542 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419583 0.000000 14 H 2.419583 2.578215 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113654 -1.425045 0.064320 2 1 0 0.115680 -2.506223 0.184938 3 6 0 1.260190 -0.726175 0.104181 4 1 0 2.210887 -1.227173 0.272703 5 6 0 1.260202 0.726155 -0.104180 6 1 0 2.210906 1.227139 -0.272701 7 6 0 0.113676 1.425043 -0.064321 8 1 0 0.115719 2.506221 -0.184940 9 6 0 -1.195271 -0.731473 -0.239952 10 6 0 -1.195259 0.731491 0.239953 11 1 0 -1.361072 -0.762011 -1.330648 12 1 0 -2.037117 -1.272138 0.208383 13 1 0 -1.361059 0.762031 1.330649 14 1 0 -2.037097 1.272170 -0.208381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547703 5.0411538 2.6739973 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 218.5609126023 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000016500 0.000000057 -0.000000707 2 1 -0.000001315 -0.000000248 -0.000003152 3 6 0.000007674 0.000016430 0.000001035 4 1 -0.000001246 -0.000001971 -0.000001876 5 6 0.000007637 -0.000016329 -0.000000998 6 1 -0.000001274 0.000001983 0.000001778 7 6 -0.000016426 -0.000000152 0.000000959 8 1 -0.000001296 0.000000257 0.000003136 9 6 0.000018209 -0.000010462 -0.000007259 10 6 0.000018296 0.000010457 0.000007064 11 1 -0.000001345 0.000001976 0.000004160 12 1 -0.000005523 -0.000000629 -0.000000988 13 1 -0.000001401 -0.000002025 -0.000004152 14 1 -0.000005490 0.000000657 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018296 RMS 0.000007461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012332 RMS 0.000003197 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= -6.38D-08 DEPred=-4.95D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.08D-03 DXMaxT set to 7.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01963 Eigenvalues --- 0.02262 0.02346 0.03815 0.04201 0.05462 Eigenvalues --- 0.06011 0.08893 0.09322 0.09409 0.12022 Eigenvalues --- 0.12094 0.15937 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28045 0.30975 0.31343 Eigenvalues --- 0.32317 0.32383 0.32886 0.33384 0.35019 Eigenvalues --- 0.35137 0.35158 0.35179 0.35437 0.53659 Eigenvalues --- 0.54542 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: 1.07347 -0.08573 0.00856 -0.00345 0.00715 Iteration 1 RMS(Cart)= 0.00020937 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R11 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A4 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A5 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A6 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A7 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A8 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A16 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D2 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D3 -3.08729 0.00000 0.00001 -0.00001 0.00000 -3.08730 D4 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D5 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D6 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 D7 0.53608 0.00000 0.00029 -0.00002 0.00028 0.53635 D8 -0.52509 0.00000 0.00025 0.00001 0.00026 -0.52483 D9 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D10 -2.67433 0.00000 0.00025 0.00002 0.00027 -2.67406 D11 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D12 0.24079 0.00000 -0.00016 0.00002 -0.00015 0.24064 D13 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D14 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D15 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D16 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D17 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D18 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D19 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D20 1.58536 0.00000 0.00032 0.00002 0.00034 1.58570 D21 -2.67434 0.00000 0.00025 0.00002 0.00028 -2.67406 D22 2.68532 0.00000 0.00029 -0.00003 0.00026 2.68558 D23 -1.48741 0.00000 0.00036 -0.00002 0.00034 -1.48707 D24 0.53608 0.00000 0.00030 -0.00002 0.00027 0.53635 D25 0.73682 0.00000 -0.00037 -0.00002 -0.00039 0.73643 D26 -1.36247 0.00000 -0.00043 0.00000 -0.00042 -1.36290 D27 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D28 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D29 2.82142 0.00000 -0.00049 0.00003 -0.00046 2.82096 D30 0.79582 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D31 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D32 0.79582 0.00000 -0.00045 -0.00001 -0.00046 0.79537 D33 -1.22977 0.00000 -0.00041 -0.00005 -0.00046 -1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.691774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7261 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5486 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5486 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,10) 120.405 -DE/DX = 0.0 ! ! A12 A(8,7,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(1,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(1,9,12) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9696 -DE/DX = 0.0 ! ! A19 A(7,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,10,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,10,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9059 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -176.8889 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 1.9341 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 153.8575 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -85.2225 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 30.7149 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) -30.0854 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 90.8346 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -153.228 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3558 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7961 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4924 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3557 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) 1.9342 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -176.8887 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) -30.0856 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 90.8344 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) 153.8575 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) -85.2225 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) 30.7149 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) 42.2168 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) -78.0638 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) 165.878 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -78.0638 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 161.6556 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 45.5974 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 165.878 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 45.5974 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -70.4608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477116 1.459705 0.044088 2 1 0 -1.479333 2.538262 0.186248 3 6 0 -2.623526 0.759973 0.070027 4 1 0 -3.574308 1.257339 0.248530 5 6 0 -2.623283 -0.687912 -0.167260 6 1 0 -3.573902 -1.185605 -0.345719 7 6 0 -1.476631 -1.387250 -0.141374 8 1 0 -1.478483 -2.465807 -0.283534 9 6 0 -0.168075 0.772575 -0.273986 10 6 0 -0.167812 -0.699670 0.176644 11 1 0 -0.002307 0.824892 -1.363860 12 1 0 0.673686 1.304342 0.185025 13 1 0 -0.001979 -0.751929 1.266510 14 1 0 0.674112 -1.231147 -0.282404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116828 2.456331 1.087760 0.000000 5 C 2.443486 3.441190 1.467200 2.204843 0.000000 6 H 3.397959 4.305507 2.204843 2.514182 1.087760 7 C 2.852989 3.939160 2.443486 3.397959 1.343337 8 H 3.939160 5.026072 3.441189 4.305507 2.117781 9 C 1.512252 2.246967 2.479465 3.480006 2.858751 10 C 2.528784 3.493477 2.858751 3.929283 2.479464 11 H 2.135502 2.742276 2.988484 3.942842 3.254219 12 H 2.161007 2.481542 3.343826 4.248729 3.868228 13 H 2.926033 3.764956 3.254217 4.223148 2.988483 14 H 3.460500 4.366394 3.868227 4.952123 3.343826 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929284 2.528784 3.493477 0.000000 10 C 3.480006 1.512252 2.246967 1.539666 0.000000 11 H 4.223150 2.926033 3.764957 1.103649 2.173667 12 H 4.952124 3.460500 4.366395 1.096371 2.173534 13 H 3.942841 2.135502 2.742276 2.173667 1.103649 14 H 4.248729 2.161007 2.481542 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419583 0.000000 14 H 2.419583 2.578215 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113654 -1.425045 0.064320 2 1 0 0.115680 -2.506223 0.184938 3 6 0 1.260190 -0.726175 0.104181 4 1 0 2.210887 -1.227173 0.272703 5 6 0 1.260202 0.726155 -0.104180 6 1 0 2.210906 1.227139 -0.272701 7 6 0 0.113676 1.425043 -0.064321 8 1 0 0.115719 2.506221 -0.184940 9 6 0 -1.195271 -0.731473 -0.239952 10 6 0 -1.195259 0.731491 0.239953 11 1 0 -1.361072 -0.762011 -1.330648 12 1 0 -2.037117 -1.272138 0.208383 13 1 0 -1.361059 0.762031 1.330649 14 1 0 -2.037097 1.272170 -0.208381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547703 5.0411538 2.6739973 ********************************************************************** 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 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.361438 0.665112 -0.050021 -0.032211 0.005827 2 H 0.361438 0.600692 -0.035830 -0.008026 0.005068 -0.000167 3 C 0.665112 -0.035830 4.826546 0.361585 0.435980 -0.047882 4 H -0.050021 -0.008026 0.361585 0.614979 -0.047882 -0.005102 5 C -0.032211 0.005068 0.435980 -0.047882 4.826546 0.361585 6 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 7 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 8 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008026 9 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 10 C -0.028050 0.003777 -0.027372 -0.000093 -0.035436 0.006482 11 H -0.041263 0.002542 -0.007369 -0.000178 0.003809 0.000007 12 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 13 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 14 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 7 8 9 10 11 12 1 C -0.039849 0.000278 0.371965 -0.028050 -0.041263 -0.029602 2 H 0.000278 0.000013 -0.051529 0.003777 0.002542 -0.004162 3 C -0.032211 0.005068 -0.035436 -0.027372 -0.007369 0.003142 4 H 0.005827 -0.000167 0.006482 -0.000093 -0.000178 -0.000148 5 C 0.665112 -0.035830 -0.027372 -0.035436 0.003809 0.000777 6 H -0.050021 -0.008026 -0.000093 0.006482 0.000007 0.000009 7 C 4.934231 0.361438 -0.028050 0.371965 0.001472 0.003799 8 H 0.361438 0.600692 0.003777 -0.051529 0.000035 -0.000140 9 C -0.028050 0.003777 5.031065 0.372943 0.359874 0.364904 10 C 0.371965 -0.051529 0.372943 5.031065 -0.036899 -0.032908 11 H 0.001472 0.000035 0.359874 -0.036899 0.606489 -0.037742 12 H 0.003799 -0.000140 0.364904 -0.032908 -0.037742 0.599606 13 H -0.041263 0.002542 -0.036899 0.359875 0.006698 -0.006978 14 H -0.029602 -0.004162 -0.032908 0.364904 -0.006978 -0.000081 13 14 1 C 0.001472 0.003799 2 H 0.000035 -0.000140 3 C 0.003809 0.000777 4 H 0.000007 0.000009 5 C -0.007369 0.003142 6 H -0.000178 -0.000148 7 C -0.041263 -0.029602 8 H 0.002542 -0.004162 9 C -0.036899 -0.032908 10 C 0.359875 0.364904 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 H 0.122729 5 C -0.115919 6 H 0.122729 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006810 5 C 0.006810 7 C 0.002886 9 C -0.009696 10 C -0.009696 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= -305.8891 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609126023D+02 E-N=-9.769112683018D+02 KE= 2.310703018386D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H8|JB2813|11-Jun -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.4771158515,1.4597052005,0.044088 3582|H,-1.479332656,2.5382618172,0.1862481791|C,-2.623526138,0.7599730 974,0.0700272702|H,-3.5743077689,1.257339499,0.2485302365|C,-2.6232827 489,-0.6879118249,-0.1672603506|H,-3.5739015076,-1.185605207,-0.345719 0681|C,-1.4766308041,-1.3872495471,-0.1413740028|H,-1.4784832225,-2.46 58068776,-0.2835336963|C,-0.1680747196,0.7725752022,-0.2739858578|C,-0 .1678121565,-0.6996697295,0.1766437756|H,-0.0023065255,0.8248916994,-1 .3638595097|H,0.6736863361,1.3043416503,0.1850254521|H,-0.0019785922,- 0.7519288052,1.2665102051|H,0.6741115551,-1.2311471347,-0.2824039915|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.549e-009|RMS F=7.461e-006|Dipole=0.1485162,0.0000255,-0.0000025|Quadrupole=1.152243 1,0.8935089,-2.045752,0.0000542,-0.0001344,0.3571937|PG=C01 [X(C6H8)]| |@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 20:01:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4771158515,1.4597052005,0.0440883582 H,0,-1.479332656,2.5382618172,0.1862481791 C,0,-2.623526138,0.7599730974,0.0700272702 H,0,-3.5743077689,1.257339499,0.2485302365 C,0,-2.6232827489,-0.6879118249,-0.1672603506 H,0,-3.5739015076,-1.185605207,-0.3457190681 C,0,-1.4766308041,-1.3872495471,-0.1413740028 H,0,-1.4784832225,-2.4658068776,-0.2835336963 C,0,-0.1680747196,0.7725752022,-0.2739858578 C,0,-0.1678121565,-0.6996697295,0.1766437756 H,0,-0.0023065255,0.8248916994,-1.3638595097 H,0,0.6736863361,1.3043416503,0.1850254521 H,0,-0.0019785922,-0.7519288052,1.2665102051 H,0,0.6741115551,-1.2311471347,-0.2824039915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0878 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4672 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5397 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.8079 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.405 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7261 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7151 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5486 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.5486 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.7151 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 120.405 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 111.9048 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 110.8645 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.5317 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 105.9696 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.917 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 177.9059 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -176.8889 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 1.9341 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 153.8575 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -85.2225 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) 30.7149 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) -30.0854 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) 90.8346 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) -153.228 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.3558 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 13.7961 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 11.4924 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -167.3557 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 177.9059 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) 1.9342 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.917 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) -176.8887 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) -30.0856 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) 90.8344 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) -153.2282 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) 153.8575 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) -85.2225 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) 30.7149 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) 42.2168 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) -78.0638 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) 165.878 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) -78.0638 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 161.6556 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 45.5974 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) 165.878 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) 45.5974 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) -70.4608 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477116 1.459705 0.044088 2 1 0 -1.479333 2.538262 0.186248 3 6 0 -2.623526 0.759973 0.070027 4 1 0 -3.574308 1.257339 0.248530 5 6 0 -2.623283 -0.687912 -0.167260 6 1 0 -3.573902 -1.185605 -0.345719 7 6 0 -1.476631 -1.387250 -0.141374 8 1 0 -1.478483 -2.465807 -0.283534 9 6 0 -0.168075 0.772575 -0.273986 10 6 0 -0.167812 -0.699670 0.176644 11 1 0 -0.002307 0.824892 -1.363860 12 1 0 0.673686 1.304342 0.185025 13 1 0 -0.001979 -0.751929 1.266510 14 1 0 0.674112 -1.231147 -0.282404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 C 1.343337 2.117781 0.000000 4 H 2.116828 2.456331 1.087760 0.000000 5 C 2.443486 3.441190 1.467200 2.204843 0.000000 6 H 3.397959 4.305507 2.204843 2.514182 1.087760 7 C 2.852989 3.939160 2.443486 3.397959 1.343337 8 H 3.939160 5.026072 3.441189 4.305507 2.117781 9 C 1.512252 2.246967 2.479465 3.480006 2.858751 10 C 2.528784 3.493477 2.858751 3.929283 2.479464 11 H 2.135502 2.742276 2.988484 3.942842 3.254219 12 H 2.161007 2.481542 3.343826 4.248729 3.868228 13 H 2.926033 3.764956 3.254217 4.223148 2.988483 14 H 3.460500 4.366394 3.868227 4.952123 3.343826 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929284 2.528784 3.493477 0.000000 10 C 3.480006 1.512252 2.246967 1.539666 0.000000 11 H 4.223150 2.926033 3.764957 1.103649 2.173667 12 H 4.952124 3.460500 4.366395 1.096371 2.173534 13 H 3.942841 2.135502 2.742276 2.173667 1.103649 14 H 4.248729 2.161007 2.481542 2.173534 1.096371 11 12 13 14 11 H 0.000000 12 H 1.756668 0.000000 13 H 3.066791 2.419583 0.000000 14 H 2.419583 2.578215 1.756668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113654 -1.425045 0.064320 2 1 0 0.115680 -2.506223 0.184938 3 6 0 1.260190 -0.726175 0.104181 4 1 0 2.210887 -1.227173 0.272703 5 6 0 1.260202 0.726155 -0.104180 6 1 0 2.210906 1.227139 -0.272701 7 6 0 0.113676 1.425043 -0.064321 8 1 0 0.115719 2.506221 -0.184940 9 6 0 -1.195271 -0.731473 -0.239952 10 6 0 -1.195259 0.731491 0.239953 11 1 0 -1.361072 -0.762011 -1.330648 12 1 0 -2.037117 -1.272138 0.208383 13 1 0 -1.361059 0.762031 1.330649 14 1 0 -2.037097 1.272170 -0.208381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547703 5.0411538 2.6739973 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 218.5609126023 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: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.11D-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. 18 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= 4.31D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.40D-15 Solved reduced A of dimension 231 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 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.361438 0.665112 -0.050021 -0.032211 0.005827 2 H 0.361438 0.600692 -0.035830 -0.008026 0.005068 -0.000167 3 C 0.665112 -0.035830 4.826546 0.361585 0.435980 -0.047882 4 H -0.050021 -0.008026 0.361585 0.614979 -0.047882 -0.005102 5 C -0.032211 0.005068 0.435980 -0.047882 4.826546 0.361585 6 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 7 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 8 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008026 9 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 10 C -0.028050 0.003777 -0.027372 -0.000093 -0.035436 0.006482 11 H -0.041263 0.002542 -0.007369 -0.000178 0.003809 0.000007 12 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 13 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 14 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 7 8 9 10 11 12 1 C -0.039849 0.000278 0.371965 -0.028050 -0.041263 -0.029602 2 H 0.000278 0.000013 -0.051529 0.003777 0.002542 -0.004162 3 C -0.032211 0.005068 -0.035436 -0.027372 -0.007369 0.003142 4 H 0.005827 -0.000167 0.006482 -0.000093 -0.000178 -0.000148 5 C 0.665112 -0.035830 -0.027372 -0.035436 0.003809 0.000777 6 H -0.050021 -0.008026 -0.000093 0.006482 0.000007 0.000009 7 C 4.934231 0.361438 -0.028050 0.371965 0.001472 0.003799 8 H 0.361438 0.600692 0.003777 -0.051529 0.000035 -0.000140 9 C -0.028050 0.003777 5.031065 0.372943 0.359874 0.364904 10 C 0.371965 -0.051529 0.372943 5.031065 -0.036899 -0.032908 11 H 0.001472 0.000035 0.359874 -0.036899 0.606489 -0.037742 12 H 0.003799 -0.000140 0.364904 -0.032908 -0.037742 0.599606 13 H -0.041263 0.002542 -0.036899 0.359875 0.006698 -0.006978 14 H -0.029602 -0.004162 -0.032908 0.364904 -0.006978 -0.000081 13 14 1 C 0.001472 0.003799 2 H 0.000035 -0.000140 3 C 0.003809 0.000777 4 H 0.000007 0.000009 5 C -0.007369 0.003142 6 H -0.000178 -0.000148 7 C -0.041263 -0.029602 8 H 0.002542 -0.004162 9 C -0.036899 -0.032908 10 C 0.359875 0.364904 11 H 0.006698 -0.006978 12 H -0.006978 -0.000081 13 H 0.606489 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.123125 2 H 0.126011 3 C -0.115919 4 H 0.122729 5 C -0.115919 6 H 0.122729 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 C -0.298724 11 H 0.149503 12 H 0.139525 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 3 C 0.006810 5 C 0.006810 7 C 0.002886 9 C -0.009696 10 C -0.009696 APT charges: 1 1 C -0.029413 2 H -0.002467 3 C 0.000927 4 H 0.001357 5 C 0.000927 6 H 0.001357 7 C -0.029413 8 H -0.002467 9 C 0.103924 10 C 0.103924 11 H -0.043327 12 H -0.031001 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 3 C 0.002284 5 C 0.002284 7 C -0.031880 9 C 0.029596 10 C 0.029596 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= -305.8891 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0997 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609126023D+02 E-N=-9.769112669386D+02 KE= 2.310703014650D+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 --- -12.5881 -7.8223 -4.9415 0.0002 0.0006 0.0009 Low frequencies --- 189.1863 300.9954 480.9318 Diagonal vibrational polarizability: 0.9949550 1.1421420 3.9889850 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 -- 189.1863 300.9950 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 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 2 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 3 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 4 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 5 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 6 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 7 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 8 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 9 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 10 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 11 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 12 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 13 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 14 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3747 572.5835 674.7481 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3432 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 2 1 0.01 0.02 0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 3 6 0.00 0.02 0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 4 1 -0.04 0.08 0.52 0.06 -0.22 0.05 0.03 0.07 0.43 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 6 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 7 6 0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 10 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 11 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 12 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 13 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 14 1 0.13 0.05 -0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 7 8 9 A A A Frequencies -- 765.2536 781.6815 858.7733 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 0.02 0.05 0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 1 -0.07 0.02 -0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 3 6 0.09 -0.06 0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 4 1 0.13 -0.06 -0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 5 6 -0.09 -0.06 0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 7 6 -0.02 0.05 0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 8 1 0.07 0.02 -0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 9 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 10 6 -0.01 0.03 -0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 11 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 12 1 0.13 0.16 0.31 0.03 -0.01 0.04 0.25 0.29 0.30 13 1 0.22 -0.42 -0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 14 1 -0.13 0.16 0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.2276 971.2251 972.5734 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 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 2 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 3 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 4 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 6 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 7 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 8 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 9 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 10 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 11 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 12 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 13 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 14 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2774 1012.6112 1053.4389 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 0.01 0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 2 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 0.04 0.14 3 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 4 1 -0.07 0.05 0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 6 1 -0.07 -0.05 -0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 7 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 0.01 -0.01 0.10 8 1 0.04 0.04 0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 10 6 0.00 0.02 -0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 11 1 0.06 -0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 12 1 -0.01 -0.03 -0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 13 1 0.06 0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 14 1 -0.01 0.03 0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 16 17 18 A A A Frequencies -- 1078.0503 1182.5800 1201.1934 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 0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 1 0.16 -0.05 -0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 3 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 1 0.16 0.34 0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 1 0.16 -0.34 -0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 7 6 0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 9 6 -0.06 0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 10 6 -0.06 -0.13 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 11 1 -0.21 0.26 0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 12 1 -0.18 0.38 0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 13 1 -0.21 -0.26 -0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 14 1 -0.18 -0.38 -0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4664 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 2 1 0.53 0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 3 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 0.02 0.04 -0.01 4 1 -0.21 -0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 5 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 6 1 0.21 -0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 7 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 8 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.00 0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 10 6 0.00 0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 11 1 0.05 -0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 12 1 -0.05 0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 13 1 -0.05 -0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 14 1 0.05 0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 22 23 24 A A A Frequencies -- 1379.4017 1418.5323 1456.0627 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.09 0.04 -0.02 0.10 -0.04 0.02 2 1 0.13 -0.02 0.02 0.30 0.06 0.03 -0.49 -0.05 -0.06 3 6 -0.02 -0.01 0.00 -0.01 -0.06 0.01 -0.01 0.14 -0.02 4 1 -0.06 -0.08 0.02 0.22 0.38 -0.03 -0.28 -0.35 0.03 5 6 -0.02 0.01 0.00 0.01 -0.06 0.01 -0.01 -0.14 0.02 6 1 -0.06 0.08 -0.02 -0.22 0.38 -0.03 -0.28 0.35 -0.03 7 6 0.03 0.03 0.01 0.09 0.04 -0.02 0.10 0.04 -0.02 8 1 0.13 0.02 -0.02 -0.30 0.06 0.03 -0.49 0.05 0.06 9 6 -0.05 0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 6 -0.05 -0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 11 1 0.26 -0.59 -0.05 -0.12 0.13 0.03 -0.10 -0.01 0.00 12 1 0.12 -0.10 0.00 -0.16 0.36 0.03 -0.08 0.04 -0.06 13 1 0.26 0.59 0.05 0.12 0.13 0.03 -0.10 0.01 0.00 14 1 0.12 0.10 0.00 0.16 0.36 0.03 -0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5903 1659.4711 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 2 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 4 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 6 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 8 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 10 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 11 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 12 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 13 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 14 1 0.16 -0.10 -0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 28 29 30 A A A Frequencies -- 1724.2961 2979.8681 2991.0252 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 0.02 0.01 0.05 10 6 0.04 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.01 0.05 11 1 -0.07 -0.01 0.01 0.10 0.02 0.69 -0.09 -0.01 -0.68 12 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 -0.13 -0.08 0.09 13 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.68 14 1 0.12 0.03 -0.11 0.04 -0.03 0.04 0.13 -0.08 0.09 31 32 33 A A A Frequencies -- 3075.6366 3075.9607 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9963 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 9 6 -0.04 -0.03 0.04 0.04 0.03 -0.03 0.00 0.00 0.00 10 6 0.04 -0.03 0.04 0.04 -0.03 0.03 0.00 0.00 0.00 11 1 -0.03 -0.01 -0.16 0.02 0.01 0.05 0.00 0.00 0.00 12 1 0.52 0.33 -0.29 -0.54 -0.35 0.29 -0.02 -0.01 0.01 13 1 0.03 -0.01 -0.16 0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 0.33 -0.29 -0.54 0.35 -0.29 0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0590 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2538 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 2 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 3 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 4 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 7 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 8 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 -- 357.03723 358.00162 674.92259 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (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 0.328046D-43 -43.484065 -100.125760 Total V=0 0.994796D+13 12.997734 29.928389 Vib (Bot) 0.110806D-55 -55.955438 -128.842156 Vib (Bot) 1 0.105821D+01 0.024573 0.056582 Vib (Bot) 2 0.631473D+00 -0.199645 -0.459700 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168081 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336017D+01 0.526362 1.211993 Vib (V=0) 1 0.167039D+01 0.222818 0.513058 Vib (V=0) 2 0.130546D+01 0.115762 0.266552 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 -0.000016528 0.000000038 -0.000000706 2 1 -0.000001312 -0.000000248 -0.000003152 3 6 0.000007706 0.000016425 0.000001030 4 1 -0.000001248 -0.000001971 -0.000001875 5 6 0.000007666 -0.000016323 -0.000000992 6 1 -0.000001275 0.000001982 0.000001777 7 6 -0.000016453 -0.000000134 0.000000958 8 1 -0.000001294 0.000000256 0.000003135 9 6 0.000018194 -0.000010452 -0.000007258 10 6 0.000018283 0.000010449 0.000007063 11 1 -0.000001340 0.000001974 0.000004158 12 1 -0.000005518 -0.000000629 -0.000000986 13 1 -0.000001397 -0.000002024 -0.000004150 14 1 -0.000005485 0.000000656 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018283 RMS 0.000007462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012324 RMS 0.000003197 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= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018435 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 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A4 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A5 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A6 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A7 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A8 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A16 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D2 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D3 -3.08729 0.00000 0.00000 0.00001 0.00001 -3.08729 D4 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D5 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D6 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D7 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D8 -0.52509 0.00000 0.00000 0.00022 0.00022 -0.52487 D9 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D10 -2.67433 0.00000 0.00000 0.00024 0.00024 -2.67410 D11 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D12 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D13 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D14 -2.92091 0.00000 0.00000 -0.00013 -0.00013 -2.92104 D15 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D16 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D17 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D19 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D22 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D23 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 D24 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D25 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36247 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 -1.36247 0.00000 0.00000 -0.00036 -0.00036 -1.36283 D29 2.82142 0.00000 0.00000 -0.00039 -0.00039 2.82103 D30 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D31 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D32 0.79582 0.00000 0.00000 -0.00040 -0.00040 0.79542 D33 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.559482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5397 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8079 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.6676 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7261 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7151 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5486 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5486 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,10) 120.405 -DE/DX = 0.0 ! ! A12 A(8,7,10) 118.6676 -DE/DX = 0.0 ! ! A13 A(1,9,10) 111.9048 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(1,9,12) 110.8645 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.5317 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 105.9696 -DE/DX = 0.0 ! ! A19 A(7,10,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,10,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,10,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,10,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9059 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -176.8889 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) 1.9341 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 153.8575 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -85.2225 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 30.7149 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) -30.0854 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 90.8346 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -153.228 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3558 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7961 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4924 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3557 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) 1.9342 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -176.8887 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) -30.0856 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) 90.8344 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) 153.8575 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) -85.2225 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) 30.7149 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) 42.2168 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) -78.0638 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) 165.878 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) -78.0638 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 161.6556 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 45.5974 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 165.878 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 45.5974 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -70.4608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H8|JB2813|11-Jun -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.4771158515,1.4597052005,0.04408 83582|H,-1.479332656,2.5382618172,0.1862481791|C,-2.623526138,0.759973 0974,0.0700272702|H,-3.5743077689,1.257339499,0.2485302365|C,-2.623282 7489,-0.6879118249,-0.1672603506|H,-3.5739015076,-1.185605207,-0.34571 90681|C,-1.4766308041,-1.3872495471,-0.1413740028|H,-1.4784832225,-2.4 658068776,-0.2835336963|C,-0.1680747196,0.7725752022,-0.2739858578|C,- 0.1678121565,-0.6996697295,0.1766437756|H,-0.0023065255,0.8248916994,- 1.3638595097|H,0.6736863361,1.3043416503,0.1850254521|H,-0.0019785922, -0.7519288052,1.2665102051|H,0.6741115551,-1.2311471347,-0.2824039915| 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 20:03:42 2017.