Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min _dft.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 1.27117 -0.72804 0.08038 C 1.27131 0.72781 -0.08037 C 0.12109 1.41898 -0.04879 C -1.20206 0.74798 0.1846 C -1.2022 -0.74775 -0.18459 C 0.12081 -1.41901 0.04879 H 0.08789 2.4997 -0.15943 H 2.23571 1.20801 -0.22624 H 2.23549 -1.20843 0.22623 H -1.46204 0.86623 1.25936 H -2.00136 1.26642 -0.37969 H -2.00161 -1.26604 0.37969 H -1.4622 -0.86595 -1.25936 H 0.08741 -2.49972 0.15941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,9) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,7) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,11) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,12) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,14) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6074 estimate D2E/DX2 ! ! A2 A(2,1,9) 116.99 estimate D2E/DX2 ! ! A3 A(6,1,9) 122.4025 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6074 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9902 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4023 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9081 estimate D2E/DX2 ! ! A8 A(2,3,7) 122.3973 estimate D2E/DX2 ! ! A9 A(4,3,7) 115.6693 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3674 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9776 estimate D2E/DX2 ! ! A12 A(3,4,11) 110.3398 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5613 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.4132 estimate D2E/DX2 ! ! A15 A(10,4,11) 105.9009 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3671 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.4134 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5612 estimate D2E/DX2 ! ! A19 A(6,5,12) 110.34 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9776 estimate D2E/DX2 ! ! A21 A(12,5,13) 105.9009 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9078 estimate D2E/DX2 ! ! A23 A(1,6,14) 122.3976 estimate D2E/DX2 ! ! A24 A(5,6,14) 115.6693 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6526 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.208 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -169.2087 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 10.9307 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5646 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.655 estimate D2E/DX2 ! ! D7 D(9,1,6,5) -178.5818 estimate D2E/DX2 ! ! D8 D(9,1,6,14) -0.4914 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5648 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.6563 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5823 estimate D2E/DX2 ! ! D12 D(8,2,3,7) -0.4908 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4114 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.166 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -146.5263 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 158.3765 estimate D2E/DX2 ! ! D17 D(7,3,4,10) -80.0461 estimate D2E/DX2 ! ! D18 D(7,3,4,11) 35.2616 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6409 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 156.2646 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0452 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0455 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 35.5783 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2685 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 156.2644 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -80.1119 estimate D2E/DX2 ! ! D27 D(11,4,5,13) 35.5784 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4111 estimate D2E/DX2 ! ! D29 D(4,5,6,14) 158.3779 estimate D2E/DX2 ! ! D30 D(12,5,6,1) -146.5261 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 35.2628 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1661 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -80.045 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 1.271169 -0.728043 0.080376 2 6 0 1.271305 0.727808 -0.080373 3 6 0 0.121089 1.418981 -0.048786 4 6 0 -1.202055 0.747976 0.184595 5 6 0 -1.202203 -0.747749 -0.184593 6 6 0 0.120812 -1.419009 0.048786 7 1 0 0.087891 2.499695 -0.159428 8 1 0 2.235711 1.208012 -0.226240 9 1 0 2.235489 -1.208426 0.226233 10 1 0 -1.462035 0.866230 1.259356 11 1 0 -2.001355 1.266422 -0.379694 12 1 0 -2.001606 -1.266040 0.379694 13 1 0 -1.462204 -0.865950 -1.259355 14 1 0 0.087408 -2.499721 0.159406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464699 0.000000 3 C 2.439073 1.342280 0.000000 4 C 2.882071 2.487594 1.501807 0.000000 5 C 2.487602 2.882078 2.542492 1.540615 0.000000 6 C 1.342294 2.439086 2.839667 2.542488 1.501807 7 H 3.446149 2.132206 1.086870 2.202460 3.494405 8 H 2.184643 1.087176 2.132516 3.492657 3.955501 9 H 1.087178 2.184642 3.383724 3.955496 3.492668 10 H 3.376700 3.047160 2.126747 1.112063 2.181153 11 H 3.859918 3.330165 2.153496 1.107289 2.175682 12 H 3.330178 3.859927 3.449459 2.175685 1.107290 13 H 3.047167 3.376705 3.032030 2.181153 1.112064 14 H 2.132224 3.446164 3.924373 3.494408 2.202462 6 7 8 9 10 6 C 0.000000 7 H 3.924370 0.000000 8 H 3.383737 2.507198 0.000000 9 H 2.132532 4.302450 2.458435 0.000000 10 H 3.032029 2.661471 3.999642 4.363854 0.000000 11 H 3.449453 2.436068 4.240246 4.943973 1.771300 12 H 2.153499 4.340209 4.943981 4.240265 2.368864 13 H 2.126746 3.865256 4.363854 3.999649 3.056853 14 H 1.086872 5.009572 4.302466 2.507222 3.865267 11 12 13 14 11 H 0.000000 12 H 2.643867 0.000000 13 H 2.368860 1.771301 0.000000 14 H 4.340207 2.436078 2.661463 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271167 0.728046 0.080376 2 6 0 -1.271307 -0.727805 -0.080373 3 6 0 -0.121092 -1.418981 -0.048786 4 6 0 1.202053 -0.747979 0.184595 5 6 0 1.202205 0.747746 -0.184593 6 6 0 -0.120809 1.419009 0.048786 7 1 0 -0.087897 -2.499695 -0.159428 8 1 0 -2.235714 -1.208007 -0.226240 9 1 0 -2.235486 1.208431 0.226233 10 1 0 1.462033 -0.866233 1.259356 11 1 0 2.001352 -1.266427 -0.379694 12 1 0 2.001609 1.266035 0.379694 13 1 0 1.462206 0.865947 -1.259355 14 1 0 -0.087402 2.499721 0.159406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833725 5.0087326 2.6463163 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 218.3742515149 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=17066812. 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) = -233.417419781 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34702 0.42526 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54721 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60856 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71688 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85246 0.85693 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04682 1.06101 1.07637 1.16829 1.23547 Alpha virt. eigenvalues -- 1.34779 1.36549 1.41145 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58318 1.62080 1.72415 1.75279 1.85143 Alpha virt. eigenvalues -- 1.87242 1.87530 1.93259 1.96226 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06400 2.16609 2.19666 2.21811 Alpha virt. eigenvalues -- 2.23963 2.33844 2.36174 2.39487 2.51281 Alpha virt. eigenvalues -- 2.54002 2.56761 2.61867 2.67866 2.69149 Alpha virt. eigenvalues -- 2.74926 2.96034 3.20049 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39081 4.62035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825983 0.429168 -0.031664 -0.028927 -0.030636 0.670240 2 C 0.429168 4.825971 0.670246 -0.030636 -0.028926 -0.031663 3 C -0.031664 0.670246 4.922803 0.372524 -0.028675 -0.037667 4 C -0.028927 -0.030636 0.372524 5.040190 0.362503 -0.028676 5 C -0.030636 -0.028926 -0.028675 0.362503 5.040189 0.372523 6 C 0.670240 -0.031663 -0.037667 -0.028676 0.372523 4.922811 7 H 0.005228 -0.035668 0.361651 -0.055436 0.004289 0.000227 8 H -0.049163 0.361993 -0.049847 0.006349 -0.000089 0.006190 9 H 0.361993 -0.049163 0.006190 -0.000089 0.006349 -0.049846 10 H 0.003188 -0.006251 -0.041571 0.360148 -0.035409 0.001170 11 H 0.000788 0.002298 -0.030324 0.365528 -0.032531 0.003500 12 H 0.002298 0.000788 0.003500 -0.032531 0.365528 -0.030324 13 H -0.006251 0.003188 0.001170 -0.035409 0.360147 -0.041571 14 H -0.035668 0.005227 0.000227 0.004289 -0.055436 0.361651 7 8 9 10 11 12 1 C 0.005228 -0.049163 0.361993 0.003188 0.000788 0.002298 2 C -0.035668 0.361993 -0.049163 -0.006251 0.002298 0.000788 3 C 0.361651 -0.049847 0.006190 -0.041571 -0.030324 0.003500 4 C -0.055436 0.006349 -0.000089 0.360148 0.365528 -0.032531 5 C 0.004289 -0.000089 0.006349 -0.035409 -0.032531 0.365528 6 C 0.000227 0.006190 -0.049846 0.001170 0.003500 -0.030324 7 H 0.604650 -0.007567 -0.000167 0.002231 -0.004139 -0.000150 8 H -0.007567 0.615759 -0.005759 -0.000180 -0.000145 0.000009 9 H -0.000167 -0.005759 0.615758 0.000013 0.000009 -0.000145 10 H 0.002231 -0.000180 0.000013 0.609698 -0.037875 -0.009106 11 H -0.004139 -0.000145 0.000009 -0.037875 0.600980 0.001300 12 H -0.000150 0.000009 -0.000145 -0.009106 0.001300 0.600979 13 H -0.000053 0.000013 -0.000180 0.006398 -0.009106 -0.037875 14 H 0.000012 -0.000167 -0.007566 -0.000053 -0.000150 -0.004139 13 14 1 C -0.006251 -0.035668 2 C 0.003188 0.005227 3 C 0.001170 0.000227 4 C -0.035409 0.004289 5 C 0.360147 -0.055436 6 C -0.041571 0.361651 7 H -0.000053 0.000012 8 H 0.000013 -0.000167 9 H -0.000180 -0.007566 10 H 0.006398 -0.000053 11 H -0.009106 -0.000150 12 H -0.037875 -0.004139 13 H 0.609698 0.002230 14 H 0.002230 0.604648 Mulliken charges: 1 1 C -0.116578 2 C -0.116574 3 C -0.118563 4 C -0.299827 5 C -0.299827 6 C -0.118564 7 H 0.124893 8 H 0.122604 9 H 0.122604 10 H 0.147601 11 H 0.139867 12 H 0.139868 13 H 0.147600 14 H 0.124894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006026 2 C 0.006031 3 C 0.006330 4 C -0.012359 5 C -0.012358 6 C 0.006330 Electronic spatial extent (au): = 510.8995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1725 YY= -34.7569 ZZ= -38.5361 XY= 0.0000 XZ= 0.0001 YZ= 0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6493 YY= 1.0649 ZZ= -2.7142 XY= 0.0000 XZ= 0.0001 YZ= 0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6531 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.6958 XXY= 0.0006 XXZ= -0.0001 XZZ= 2.9728 YZZ= -0.0004 YYZ= 0.0000 XYZ= -0.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9647 YYYY= -298.6349 ZZZZ= -58.1508 XXXY= -0.0005 XXXZ= 0.0009 YYYX= 0.0011 YYYZ= 3.7677 ZZZX= -0.0001 ZZZY= -1.5732 XXYY= -104.0364 XXZZ= -65.0896 YYZZ= -66.6053 XXYZ= 2.9571 YYXZ= -0.0002 ZZXY= -0.0003 N-N= 2.183742515149D+02 E-N=-9.765331584227D+02 KE= 2.310712314641D+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 -0.001106669 0.000064002 0.001531487 2 6 -0.001095650 -0.000072881 -0.001531797 3 6 0.001482416 0.004606921 -0.003885479 4 6 -0.008398927 0.000069443 0.004647529 5 6 -0.008397871 -0.000067438 -0.004647428 6 6 0.001494317 -0.004600089 0.003885008 7 1 0.004402507 0.001349371 0.000328311 8 1 -0.001288101 0.003306973 0.000436104 9 1 -0.001290094 -0.003306978 -0.000436037 10 1 0.000449560 -0.000074619 -0.005055636 11 1 0.004447556 -0.002296407 0.004575190 12 1 0.004448482 0.002295879 -0.004575203 13 1 0.000449432 0.000074349 0.005055712 14 1 0.004403043 -0.001348524 -0.000327763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008398927 RMS 0.003381036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006617751 RMS 0.002403256 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31023 0.31651 Eigenvalues --- 0.32383 0.32383 0.32889 0.32889 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35488 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.17063268D-03 EMin= 5.33597331D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482518 RMS(Int)= 0.00052475 Iteration 2 RMS(Cart)= 0.00054487 RMS(Int)= 0.00025737 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00396 0.00000 0.01208 0.01216 2.78004 R2 2.53657 -0.00179 0.00000 -0.00276 -0.00269 2.53388 R3 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53388 R5 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R6 2.83800 0.00594 0.00000 0.01762 0.01762 2.85563 R7 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R8 2.91134 0.00333 0.00000 0.01029 0.01011 2.92145 R9 2.10150 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R10 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R11 2.83800 0.00594 0.00000 0.01763 0.01762 2.85563 R12 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R13 2.10150 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R14 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 A1 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A2 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A3 2.13633 -0.00443 0.00000 -0.02483 -0.02496 2.11136 A4 2.10500 0.00167 0.00000 0.00536 0.00524 2.11023 A5 2.04186 0.00276 0.00000 0.01954 0.01939 2.06126 A6 2.13632 -0.00443 0.00000 -0.02483 -0.02496 2.11136 A7 2.12770 -0.00197 0.00000 -0.01438 -0.01467 2.11303 A8 2.13624 -0.00351 0.00000 -0.02110 -0.02125 2.11498 A9 2.01881 0.00546 0.00000 0.03439 0.03415 2.05296 A10 1.97863 0.00001 0.00000 -0.00629 -0.00682 1.97182 A11 1.88457 0.00055 0.00000 0.00733 0.00768 1.89224 A12 1.92579 -0.00071 0.00000 -0.00312 -0.00311 1.92269 A13 1.91221 0.00015 0.00000 0.00596 0.00595 1.91816 A14 1.90962 0.00067 0.00000 0.00591 0.00621 1.91583 A15 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A16 1.97863 0.00002 0.00000 -0.00628 -0.00681 1.97182 A17 1.90962 0.00067 0.00000 0.00591 0.00621 1.91583 A18 1.91220 0.00015 0.00000 0.00597 0.00595 1.91816 A19 1.92580 -0.00071 0.00000 -0.00312 -0.00311 1.92268 A20 1.88456 0.00055 0.00000 0.00733 0.00768 1.89224 A21 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A22 2.12769 -0.00197 0.00000 -0.01438 -0.01466 2.11303 A23 2.13624 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A24 2.01881 0.00546 0.00000 0.03439 0.03416 2.05297 D1 0.18592 0.00064 0.00000 0.02407 0.02433 0.21026 D2 -2.95324 -0.00002 0.00000 -0.00547 -0.00549 -2.95873 D3 -2.95325 -0.00002 0.00000 -0.00546 -0.00548 -2.95873 D4 0.19078 -0.00069 0.00000 -0.03499 -0.03531 0.15547 D5 0.02731 -0.00014 0.00000 -0.00089 -0.00101 0.02629 D6 3.13557 -0.00080 0.00000 -0.04153 -0.04078 3.09479 D7 -3.11684 0.00058 0.00000 0.03033 0.02973 -3.08711 D8 -0.00858 -0.00008 0.00000 -0.01031 -0.01004 -0.01862 D9 0.02731 -0.00014 0.00000 -0.00089 -0.00101 0.02630 D10 3.13559 -0.00080 0.00000 -0.04155 -0.04079 3.09480 D11 -3.11685 0.00058 0.00000 0.03034 0.02974 -3.08711 D12 -0.00857 -0.00008 0.00000 -0.01031 -0.01004 -0.01861 D13 -0.40861 -0.00058 0.00000 -0.03982 -0.03976 -0.44837 D14 1.71332 0.00001 0.00000 -0.03115 -0.03123 1.68209 D15 -2.55737 -0.00093 0.00000 -0.04064 -0.04062 -2.59799 D16 2.76419 0.00019 0.00000 -0.00080 -0.00039 2.76380 D17 -1.39707 0.00078 0.00000 0.00786 0.00814 -1.38893 D18 0.61543 -0.00016 0.00000 -0.00162 -0.00125 0.61418 D19 0.56969 0.00121 0.00000 0.06010 0.06038 0.63007 D20 2.72733 0.00081 0.00000 0.05602 0.05615 2.78348 D21 -1.53668 0.00039 0.00000 0.05067 0.05089 -1.48579 D22 -1.53668 0.00039 0.00000 0.05068 0.05090 -1.48579 D23 0.62096 -0.00002 0.00000 0.04660 0.04667 0.66763 D24 2.64013 -0.00043 0.00000 0.04125 0.04141 2.68154 D25 2.72733 0.00081 0.00000 0.05603 0.05615 2.78348 D26 -1.39822 0.00040 0.00000 0.05195 0.05192 -1.34630 D27 0.62096 -0.00002 0.00000 0.04660 0.04666 0.66762 D28 -0.40860 -0.00058 0.00000 -0.03983 -0.03977 -0.44837 D29 2.76421 0.00019 0.00000 -0.00082 -0.00041 2.76380 D30 -2.55736 -0.00093 0.00000 -0.04064 -0.04062 -2.59799 D31 0.61545 -0.00016 0.00000 -0.00163 -0.00127 0.61419 D32 1.71332 0.00001 0.00000 -0.03115 -0.03123 1.68209 D33 -1.39705 0.00078 0.00000 0.00786 0.00813 -1.38892 Item Value Threshold Converged? Maximum Force 0.006618 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089577 0.001800 NO RMS Displacement 0.024959 0.001200 NO Predicted change in Energy=-1.136225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260909 -0.729046 0.098623 2 6 0 1.261048 0.728806 -0.098627 3 6 0 0.116999 1.427623 -0.071339 4 6 0 -1.205840 0.747825 0.196040 5 6 0 -1.205982 -0.747593 -0.196041 6 6 0 0.116728 -1.427644 0.071335 7 1 0 0.116007 2.511428 -0.173656 8 1 0 2.217555 1.226380 -0.241141 9 1 0 2.217321 -1.226804 0.241137 10 1 0 -1.442496 0.855040 1.268980 11 1 0 -2.012732 1.269905 -0.332292 12 1 0 -2.012972 -1.269518 0.332293 13 1 0 -1.442662 -0.854765 -1.268981 14 1 0 0.115532 -2.511449 0.173646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471136 0.000000 3 C 2.447169 1.340871 0.000000 4 C 2.876716 2.484497 1.511132 0.000000 5 C 2.484497 2.876713 2.548998 1.545964 0.000000 6 C 1.340870 2.447168 2.858829 2.549001 1.511132 7 H 3.447552 2.120021 1.088625 2.234782 3.517012 8 H 2.203248 1.087565 2.116995 3.484218 3.952114 9 H 1.087564 2.203250 3.399261 3.952117 3.484217 10 H 3.344767 3.032397 2.134557 1.103948 2.184184 11 H 3.859822 3.326413 2.151448 1.096712 2.177088 12 H 3.326411 3.859818 3.460385 2.177086 1.096712 13 H 3.032399 3.344768 3.012670 2.184185 1.103949 14 H 2.120018 3.447549 3.946683 3.517015 2.234783 6 7 8 9 10 6 C 0.000000 7 H 3.946683 0.000000 8 H 3.399258 2.464226 0.000000 9 H 2.116993 4.308359 2.500141 0.000000 10 H 3.012670 2.693279 3.976725 4.334144 0.000000 11 H 3.460388 2.469428 4.231493 4.945274 1.749672 12 H 2.151448 4.368534 4.945270 4.231491 2.390935 13 H 2.134557 3.867873 4.334144 3.976725 3.060176 14 H 1.088625 5.034870 4.308354 2.464221 3.867875 11 12 13 14 11 H 0.000000 12 H 2.624947 0.000000 13 H 2.390939 1.749672 0.000000 14 H 4.368538 2.469432 2.693277 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265139 0.729684 0.092316 2 6 0 -1.265058 -0.729821 -0.092315 3 6 0 -0.120905 -1.428204 -0.058983 4 6 0 1.201832 -0.745920 0.202502 5 6 0 1.201750 0.746050 -0.202502 6 6 0 -0.121062 1.428190 0.058982 7 1 0 -0.119750 -2.512854 -0.151920 8 1 0 -2.221491 -1.228752 -0.230518 9 1 0 -2.221625 1.228512 0.230519 10 1 0 1.438505 -0.843813 1.276329 11 1 0 2.008803 -1.272430 -0.321294 12 1 0 2.008662 1.272648 0.321296 13 1 0 1.438414 0.843971 -1.276329 14 1 0 -0.120029 2.512841 0.151913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297511 5.0254506 2.6430988 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 218.1136551090 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000000 -0.000076 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=17066812. 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) = -233.418608414 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 0.001302567 0.002745376 -0.001188772 2 6 0.001301868 -0.002744933 0.001188873 3 6 -0.001758358 0.000967789 -0.000032244 4 6 -0.000714838 -0.000847468 0.000509057 5 6 -0.000715040 0.000847121 -0.000509087 6 6 -0.001759402 -0.000967594 0.000032021 7 1 0.000939342 -0.000384176 -0.000531725 8 1 -0.000188828 0.000494107 -0.000201999 9 1 -0.000188666 -0.000493830 0.000201925 10 1 0.000787691 -0.000561195 -0.000214649 11 1 -0.000366621 -0.000382989 -0.000024182 12 1 -0.000366594 0.000382873 0.000024132 13 1 0.000787859 0.000561160 0.000214751 14 1 0.000939019 0.000383759 0.000531899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745376 RMS 0.000952696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059730 RMS 0.000496881 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 6.5812D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05904 0.09467 0.09519 0.09753 0.12182 Eigenvalues --- 0.13969 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28136 0.30900 0.31013 Eigenvalues --- 0.32239 0.32383 0.32889 0.33076 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37442 0.53755 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37559303D-04 EMin= 5.05077334D-03 Quartic linear search produced a step of 0.10531. Iteration 1 RMS(Cart)= 0.02040445 RMS(Int)= 0.00023818 Iteration 2 RMS(Cart)= 0.00026581 RMS(Int)= 0.00007463 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85563 0.00044 0.00186 0.00087 0.00271 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92145 -0.00141 0.00106 -0.00658 -0.00560 2.91585 R9 2.08616 -0.00043 -0.00161 -0.00126 -0.00288 2.08328 R10 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07098 R11 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R12 2.07248 0.00010 -0.00211 0.00060 -0.00150 2.07098 R13 2.08616 -0.00043 -0.00161 -0.00126 -0.00288 2.08328 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A2 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A3 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A4 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A5 2.06126 0.00059 0.00204 0.00426 0.00630 2.06756 A6 2.11136 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A7 2.11303 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A8 2.11498 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 A9 2.05296 0.00099 0.00360 0.00778 0.01141 2.06438 A10 1.97182 -0.00007 -0.00072 -0.00597 -0.00699 1.96483 A11 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A12 1.92269 0.00034 -0.00033 0.00657 0.00631 1.92900 A13 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A14 1.91583 -0.00042 0.00065 -0.00197 -0.00119 1.91464 A15 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84301 A16 1.97182 -0.00007 -0.00072 -0.00597 -0.00699 1.96483 A17 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A18 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A19 1.92268 0.00034 -0.00033 0.00657 0.00631 1.92900 A20 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A21 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84301 A22 2.11303 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A23 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10716 A24 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 D1 0.21026 -0.00020 0.00256 -0.00017 0.00240 0.21265 D2 -2.95873 -0.00001 -0.00058 0.00897 0.00839 -2.95034 D3 -2.95873 -0.00001 -0.00058 0.00897 0.00839 -2.95034 D4 0.15547 0.00017 -0.00372 0.01810 0.01439 0.16985 D5 0.02629 0.00010 -0.00011 0.00963 0.00949 0.03579 D6 3.09479 0.00021 -0.00429 0.00946 0.00527 3.10006 D7 -3.08711 -0.00011 0.00313 0.00011 0.00318 -3.08393 D8 -0.01862 0.00000 -0.00106 -0.00005 -0.00104 -0.01966 D9 0.02630 0.00010 -0.00011 0.00963 0.00949 0.03579 D10 3.09480 0.00021 -0.00430 0.00946 0.00527 3.10007 D11 -3.08711 -0.00011 0.00313 0.00011 0.00318 -3.08393 D12 -0.01861 0.00000 -0.00106 -0.00006 -0.00105 -0.01966 D13 -0.44837 -0.00024 -0.00419 -0.02739 -0.03155 -0.47992 D14 1.68209 -0.00042 -0.00329 -0.03512 -0.03844 1.64365 D15 -2.59799 0.00010 -0.00428 -0.02545 -0.02969 -2.62768 D16 2.76380 -0.00026 -0.00004 -0.02669 -0.02666 2.73713 D17 -1.38893 -0.00044 0.00086 -0.03443 -0.03355 -1.42248 D18 0.61418 0.00008 -0.00013 -0.02476 -0.02480 0.58937 D19 0.63007 0.00007 0.00636 0.03376 0.04012 0.67019 D20 2.78348 0.00015 0.00591 0.03657 0.04247 2.82595 D21 -1.48579 0.00019 0.00536 0.04135 0.04673 -1.43906 D22 -1.48579 0.00019 0.00536 0.04134 0.04673 -1.43905 D23 0.66763 0.00027 0.00491 0.04416 0.04909 0.71671 D24 2.68154 0.00031 0.00436 0.04893 0.05335 2.73489 D25 2.78348 0.00015 0.00591 0.03657 0.04247 2.82595 D26 -1.34630 0.00022 0.00547 0.03938 0.04483 -1.30147 D27 0.66762 0.00027 0.00491 0.04416 0.04909 0.71671 D28 -0.44837 -0.00024 -0.00419 -0.02739 -0.03155 -0.47992 D29 2.76380 -0.00026 -0.00004 -0.02670 -0.02667 2.73713 D30 -2.59799 0.00010 -0.00428 -0.02545 -0.02969 -2.62768 D31 0.61419 0.00008 -0.00013 -0.02476 -0.02481 0.58938 D32 1.68209 -0.00042 -0.00329 -0.03512 -0.03844 1.64366 D33 -1.38892 -0.00044 0.00086 -0.03443 -0.03356 -1.42247 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067015 0.001800 NO RMS Displacement 0.020449 0.001200 NO Predicted change in Energy=-1.319560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257861 -0.727147 0.104082 2 6 0 1.258000 0.726908 -0.104087 3 6 0 0.112567 1.425786 -0.080621 4 6 0 -1.206469 0.743468 0.206495 5 6 0 -1.206611 -0.743238 -0.206497 6 6 0 0.112296 -1.425806 0.080617 7 1 0 0.118819 2.507790 -0.196736 8 1 0 2.210869 1.228489 -0.257852 9 1 0 2.210634 -1.228910 0.257846 10 1 0 -1.415911 0.831749 1.285238 11 1 0 -2.027334 1.266803 -0.296830 12 1 0 -2.027574 -1.266416 0.296830 13 1 0 -1.416072 -0.831479 -1.285239 14 1 0 0.118341 -2.507811 0.196731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468880 0.000000 3 C 2.445595 1.342013 0.000000 4 C 2.871606 2.484018 1.512564 0.000000 5 C 2.484017 2.871606 2.541798 1.543003 0.000000 6 C 1.342012 2.445594 2.856147 2.541798 1.512564 7 H 3.442778 2.116095 1.088234 2.243170 3.510846 8 H 2.205387 1.087744 2.114996 3.482680 3.945822 9 H 1.087743 2.205387 3.400567 3.945822 3.482679 10 H 3.312754 3.015131 2.134173 1.102427 2.179372 11 H 3.863816 3.334975 2.156664 1.095917 2.173019 12 H 3.334974 3.863816 3.459859 2.173019 1.095917 13 H 3.015131 3.312756 2.980451 2.179373 1.102427 14 H 2.116094 3.442777 3.943367 3.510845 2.243169 6 7 8 9 10 6 C 0.000000 7 H 3.943367 0.000000 8 H 3.400567 2.452961 0.000000 9 H 2.114995 4.306421 2.510928 0.000000 10 H 2.980449 2.713071 3.961320 4.295774 0.000000 11 H 3.459859 2.481136 4.238555 4.949407 1.751014 12 H 2.156663 4.369810 4.949406 4.238553 2.398620 13 H 2.134173 3.832942 4.295776 3.961320 3.061646 14 H 1.088234 5.031010 4.306420 2.452959 3.832940 11 12 13 14 11 H 0.000000 12 H 2.601852 0.000000 13 H 2.398621 1.751013 0.000000 14 H 4.369809 2.481135 2.713069 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263894 0.728298 0.094775 2 6 0 -1.263893 -0.728301 -0.094775 3 6 0 -0.118392 -1.426711 -0.062372 4 6 0 1.200578 -0.740649 0.215989 5 6 0 1.200576 0.740652 -0.215989 6 6 0 -0.118396 1.426710 0.062372 7 1 0 -0.124540 -2.510112 -0.164635 8 1 0 -2.216713 -1.231900 -0.242109 9 1 0 -2.216715 1.231896 0.242109 10 1 0 1.410029 -0.815102 1.295772 11 1 0 2.021493 -1.270301 -0.280601 12 1 0 2.021490 1.270306 0.280603 13 1 0 1.410028 0.815106 -1.295772 14 1 0 -0.124546 2.510111 0.164634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415556 5.0269494 2.6530776 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 218.2655801923 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001355 0.000000 0.000027 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=17066812. 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) = -233.418798766 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 0.000603648 0.001281546 -0.000247344 2 6 0.000602746 -0.001281072 0.000247347 3 6 -0.000971265 0.000334280 0.000303991 4 6 0.000490177 -0.000201490 -0.000565422 5 6 0.000490114 0.000201415 0.000565420 6 6 -0.000972070 -0.000334669 -0.000303947 7 1 -0.000000271 -0.000165019 -0.000299305 8 1 -0.000011127 -0.000048019 -0.000119125 9 1 -0.000010963 0.000048038 0.000119115 10 1 0.000337692 -0.000338606 0.000644043 11 1 -0.000448061 0.000177783 -0.000157629 12 1 -0.000448103 -0.000177683 0.000157610 13 1 0.000337749 0.000338612 -0.000644071 14 1 -0.000000265 0.000164884 0.000299317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281546 RMS 0.000480568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033306 RMS 0.000247225 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= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3968D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09306 0.09441 0.09776 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16170 0.20718 Eigenvalues --- 0.21135 0.21999 0.28052 0.31001 0.31664 Eigenvalues --- 0.32383 0.32870 0.32889 0.34534 0.35141 Eigenvalues --- 0.35147 0.35177 0.35213 0.37843 0.53719 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54519092D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85764 -0.85764 Iteration 1 RMS(Cart)= 0.03199038 RMS(Int)= 0.00056253 Iteration 2 RMS(Cart)= 0.00063551 RMS(Int)= 0.00018062 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R2 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R5 2.05554 -0.00002 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85821 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.91585 -0.00049 -0.00480 -0.00040 -0.00537 2.91048 R9 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R10 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R11 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85821 R12 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R13 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10753 A2 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A3 2.10600 0.00005 -0.00460 0.00159 -0.00292 2.10309 A4 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A5 2.06756 0.00000 0.00541 -0.00071 0.00478 2.07234 A6 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A7 2.10914 -0.00003 -0.00333 -0.00351 -0.00725 2.10189 A8 2.10717 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A9 2.06438 0.00007 0.00979 0.00012 0.01010 2.07448 A10 1.96483 0.00004 -0.00599 -0.00400 -0.01075 1.95408 A11 1.89156 0.00004 -0.00058 -0.00023 -0.00068 1.89089 A12 1.92900 0.00000 0.00542 0.00086 0.00651 1.93551 A13 1.91670 -0.00017 -0.00125 -0.00166 -0.00282 1.91387 A14 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A15 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A16 1.96483 0.00004 -0.00599 -0.00400 -0.01075 1.95408 A17 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A18 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A19 1.92900 0.00000 0.00542 0.00086 0.00651 1.93551 A20 1.89156 0.00004 -0.00058 -0.00023 -0.00068 1.89089 A21 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A22 2.10914 -0.00003 -0.00333 -0.00351 -0.00725 2.10189 A23 2.10716 -0.00003 -0.00670 0.00360 -0.00290 2.10426 A24 2.06438 0.00007 0.00979 0.00013 0.01010 2.07448 D1 0.21265 0.00007 0.00205 0.02009 0.02206 0.23471 D2 -2.95034 0.00008 0.00720 0.01345 0.02061 -2.92973 D3 -2.95034 0.00008 0.00720 0.01344 0.02061 -2.92973 D4 0.16985 0.00009 0.01234 0.00680 0.01916 0.18902 D5 0.03579 -0.00006 0.00814 -0.00723 0.00090 0.03668 D6 3.10006 0.00002 0.00452 -0.00396 0.00064 3.10070 D7 -3.08393 -0.00007 0.00273 -0.00041 0.00228 -3.08166 D8 -0.01966 0.00002 -0.00089 0.00286 0.00201 -0.01764 D9 0.03579 -0.00006 0.00814 -0.00723 0.00089 0.03668 D10 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D11 -3.08393 -0.00007 0.00273 -0.00041 0.00227 -3.08166 D12 -0.01966 0.00002 -0.00090 0.00287 0.00201 -0.01765 D13 -0.47992 -0.00007 -0.02706 -0.01547 -0.04243 -0.52235 D14 1.64365 -0.00023 -0.03296 -0.02031 -0.05329 1.59036 D15 -2.62768 0.00000 -0.02546 -0.01724 -0.04256 -2.67024 D16 2.73713 -0.00014 -0.02287 -0.01882 -0.04162 2.69551 D17 -1.42248 -0.00031 -0.02877 -0.02366 -0.05248 -1.47496 D18 0.58937 -0.00008 -0.02127 -0.02059 -0.04176 0.54762 D19 0.67019 0.00012 0.03441 0.02675 0.06112 0.73130 D20 2.82595 0.00010 0.03643 0.02731 0.06367 2.88962 D21 -1.43906 0.00017 0.04008 0.03088 0.07099 -1.36806 D22 -1.43905 0.00017 0.04008 0.03088 0.07099 -1.36806 D23 0.71671 0.00014 0.04210 0.03144 0.07355 0.79026 D24 2.73489 0.00021 0.04575 0.03501 0.08087 2.81576 D25 2.82595 0.00010 0.03643 0.02731 0.06367 2.88962 D26 -1.30147 0.00007 0.03844 0.02787 0.06623 -1.23524 D27 0.71671 0.00014 0.04210 0.03144 0.07355 0.79026 D28 -0.47992 -0.00007 -0.02706 -0.01547 -0.04243 -0.52235 D29 2.73713 -0.00014 -0.02287 -0.01882 -0.04162 2.69551 D30 -2.62768 0.00000 -0.02547 -0.01724 -0.04257 -2.67024 D31 0.58938 -0.00008 -0.02128 -0.02059 -0.04176 0.54761 D32 1.64366 -0.00023 -0.03297 -0.02031 -0.05329 1.59036 D33 -1.42247 -0.00031 -0.02878 -0.02366 -0.05249 -1.47496 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105710 0.001800 NO RMS Displacement 0.032114 0.001200 NO Predicted change in Energy=-9.253324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252095 -0.724040 0.117141 2 6 0 1.252233 0.723802 -0.117147 3 6 0 0.105577 1.423702 -0.093430 4 6 0 -1.204506 0.737224 0.222922 5 6 0 -1.204647 -0.736994 -0.222924 6 6 0 0.105306 -1.423721 0.093426 7 1 0 0.113290 2.502996 -0.229924 8 1 0 2.201853 1.225613 -0.289547 9 1 0 2.201620 -1.226032 0.289540 10 1 0 -1.372928 0.795663 1.311099 11 1 0 -2.044983 1.266140 -0.240891 12 1 0 -2.045224 -1.265750 0.240891 13 1 0 -1.373082 -0.795401 -1.311100 14 1 0 0.112813 -2.503016 0.229923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466676 0.000000 3 C 2.443694 1.343593 0.000000 4 C 2.860310 2.480201 1.512497 0.000000 5 C 2.480200 2.860310 2.530230 1.540162 0.000000 6 C 1.343593 2.443694 2.853547 2.530229 1.512497 7 H 3.439636 2.115524 1.087918 2.249357 3.497792 8 H 2.206487 1.087802 2.114728 3.479142 3.931985 9 H 1.087802 2.206486 3.400169 3.931985 3.479142 10 H 3.259721 2.989402 2.133802 1.102683 2.174991 11 H 3.867781 3.343812 2.161360 1.096027 2.172334 12 H 3.343811 3.867781 3.459893 2.172334 1.096027 13 H 2.989402 3.259722 2.931480 2.174991 1.102683 14 H 2.115523 3.439636 3.940016 3.497791 2.249357 6 7 8 9 10 6 C 0.000000 7 H 3.940016 0.000000 8 H 3.400169 2.448950 0.000000 9 H 2.114728 4.305416 2.519108 0.000000 10 H 2.931479 2.738354 3.940303 4.231811 0.000000 11 H 3.459893 2.487585 4.247308 4.952364 1.755471 12 H 2.161360 4.368557 4.952364 4.247308 2.418005 13 H 2.133802 3.775933 4.231812 3.940303 3.067151 14 H 1.087918 5.027089 4.305417 2.448950 3.775931 11 12 13 14 11 H 0.000000 12 H 2.577320 0.000000 13 H 2.418005 1.755471 0.000000 14 H 4.368557 2.487584 2.738355 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260576 0.726082 0.102958 2 6 0 -1.260584 -0.726068 -0.102958 3 6 0 -0.113865 -1.425266 -0.065555 4 6 0 1.196157 -0.732613 0.237302 5 6 0 1.196165 0.732600 -0.237303 6 6 0 -0.113849 1.425267 0.065555 7 1 0 -0.121482 -2.507025 -0.180905 8 1 0 -2.210159 -1.231241 -0.265504 9 1 0 -2.210145 1.231265 0.265504 10 1 0 1.364585 -0.769735 1.326414 11 1 0 2.036681 -1.270426 -0.216076 12 1 0 2.036694 1.270405 0.216076 13 1 0 1.364594 0.769720 -1.326414 14 1 0 -0.121453 2.507026 0.180908 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529776 5.0397202 2.6714134 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 218.5270876005 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002194 0.000000 0.000003 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=17066812. 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) = -233.418898362 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 -0.000202789 -0.000502807 -0.000098676 2 6 -0.000203323 0.000503198 0.000098628 3 6 0.000402065 -0.000268938 0.000304598 4 6 0.000404176 0.000131073 -0.000859518 5 6 0.000404201 -0.000131021 0.000859532 6 6 0.000401580 0.000268440 -0.000304498 7 1 -0.000468535 -0.000027769 -0.000110200 8 1 0.000148359 -0.000381110 -0.000094617 9 1 0.000148411 0.000381029 0.000094644 10 1 -0.000129485 -0.000195282 0.000523763 11 1 -0.000153353 0.000228309 -0.000064106 12 1 -0.000153415 -0.000228271 0.000064120 13 1 -0.000129432 0.000195289 -0.000523789 14 1 -0.000468461 0.000027859 0.000110120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859532 RMS 0.000335749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525655 RMS 0.000191890 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= -9.96D-05 DEPred=-9.25D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0763D-01 8.0299D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21004 0.21999 0.27904 0.30978 0.31597 Eigenvalues --- 0.32383 0.32889 0.32922 0.35090 0.35141 Eigenvalues --- 0.35177 0.35183 0.35462 0.37392 0.53660 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.71713590D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19863 -0.49497 0.29634 Iteration 1 RMS(Cart)= 0.00255651 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00004262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00044 -0.00012 0.00028 2.77189 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91048 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R9 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R10 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R11 2.85821 -0.00026 -0.00083 0.00044 -0.00036 2.85784 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A2 2.07234 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A3 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07234 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A6 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A7 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A8 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A9 2.07448 -0.00046 -0.00137 -0.00104 -0.00247 2.07201 A10 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A13 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A14 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A16 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A17 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A18 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A19 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A20 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A24 2.07448 -0.00046 -0.00137 -0.00104 -0.00247 2.07201 D1 0.23471 0.00002 0.00367 -0.00209 0.00161 0.23632 D2 -2.92973 0.00006 0.00161 0.00335 0.00496 -2.92477 D3 -2.92973 0.00006 0.00161 0.00335 0.00496 -2.92477 D4 0.18902 0.00010 -0.00046 0.00878 0.00831 0.19733 D5 0.03668 -0.00003 -0.00263 0.00149 -0.00114 0.03555 D6 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D7 -3.08166 -0.00006 -0.00049 -0.00400 -0.00449 -3.08615 D8 -0.01764 -0.00002 0.00071 0.00063 0.00133 -0.01632 D9 0.03668 -0.00003 -0.00263 0.00149 -0.00114 0.03555 D10 3.10070 0.00001 -0.00143 0.00612 0.00468 3.10538 D11 -3.08166 -0.00006 -0.00049 -0.00400 -0.00449 -3.08615 D12 -0.01765 -0.00002 0.00071 0.00063 0.00133 -0.01632 D13 -0.52235 0.00006 0.00092 -0.00070 0.00021 -0.52214 D14 1.59036 -0.00008 0.00080 -0.00260 -0.00179 1.58857 D15 -2.67024 -0.00004 0.00034 -0.00153 -0.00121 -2.67146 D16 2.69551 -0.00003 -0.00037 -0.00534 -0.00572 2.68980 D17 -1.47496 -0.00017 -0.00048 -0.00725 -0.00772 -1.48268 D18 0.54762 -0.00012 -0.00094 -0.00617 -0.00714 0.54047 D19 0.73130 -0.00003 0.00025 -0.00002 0.00025 0.73155 D20 2.88962 -0.00002 0.00006 0.00081 0.00089 2.89052 D21 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D22 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D23 0.79026 -0.00004 0.00006 0.00090 0.00096 0.79123 D24 2.81576 -0.00007 0.00025 0.00016 0.00039 2.81615 D25 2.88962 -0.00002 0.00006 0.00081 0.00089 2.89052 D26 -1.23524 0.00000 -0.00013 0.00165 0.00154 -1.23370 D27 0.79026 -0.00004 0.00006 0.00090 0.00096 0.79123 D28 -0.52235 0.00006 0.00092 -0.00070 0.00021 -0.52214 D29 2.69551 -0.00003 -0.00036 -0.00534 -0.00572 2.68980 D30 -2.67024 -0.00004 0.00034 -0.00153 -0.00121 -2.67146 D31 0.54761 -0.00012 -0.00094 -0.00617 -0.00714 0.54047 D32 1.59036 -0.00008 0.00080 -0.00260 -0.00179 1.58857 D33 -1.47496 -0.00017 -0.00048 -0.00725 -0.00772 -1.48268 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007245 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-7.201462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252442 -0.724131 0.117037 2 6 0 1.252580 0.723893 -0.117043 3 6 0 0.105943 1.423568 -0.092233 4 6 0 -1.203917 0.736838 0.223581 5 6 0 -1.204058 -0.736608 -0.223582 6 6 0 0.105672 -1.423587 0.092230 7 1 0 0.110035 2.502369 -0.232565 8 1 0 2.202958 1.222937 -0.293021 9 1 0 2.202726 -1.223356 0.293014 10 1 0 -1.372383 0.791830 1.312669 11 1 0 -2.044681 1.267246 -0.238603 12 1 0 -2.044922 -1.266856 0.238603 13 1 0 -1.372536 -0.791567 -1.312670 14 1 0 0.109558 -2.502389 0.232563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466822 0.000000 3 C 2.443535 1.343479 0.000000 4 C 2.859979 2.480034 1.512306 0.000000 5 C 2.480034 2.859979 2.529765 1.539804 0.000000 6 C 1.343479 2.443535 2.853124 2.529765 1.512306 7 H 3.440584 2.117010 1.087898 2.247585 3.495410 8 H 2.205154 1.087765 2.116139 3.479938 3.930954 9 H 1.087765 2.205154 3.398694 3.930954 3.479938 10 H 3.258432 2.989837 2.135015 1.103412 2.173597 11 H 3.868215 3.343941 2.161260 1.096281 2.173087 12 H 3.343941 3.868215 3.460354 2.173087 1.096281 13 H 2.989836 3.258432 2.929537 2.173597 1.103412 14 H 2.117010 3.440584 3.939371 3.495410 2.247585 6 7 8 9 10 6 C 0.000000 7 H 3.939371 0.000000 8 H 3.398694 2.453758 0.000000 9 H 2.116139 4.305417 2.515510 0.000000 10 H 2.929537 2.740667 3.942989 4.228720 0.000000 11 H 3.460354 2.483620 4.248220 4.952392 1.756260 12 H 2.161260 4.367253 4.952392 4.248219 2.417460 13 H 2.135015 3.770234 4.228720 3.942989 3.065869 14 H 1.087898 5.026326 4.305418 2.453758 3.770233 11 12 13 14 11 H 0.000000 12 H 2.578643 0.000000 13 H 2.417460 1.756260 0.000000 14 H 4.367253 2.483619 2.740668 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260630 0.726159 0.102894 2 6 0 -1.260632 -0.726156 -0.102894 3 6 0 -0.113929 -1.425105 -0.064443 4 6 0 1.195867 -0.732222 0.237911 5 6 0 1.195868 0.732220 -0.237911 6 6 0 -0.113926 1.425106 0.064443 7 1 0 -0.117919 -2.506440 -0.183703 8 1 0 -2.210963 -1.228628 -0.269101 9 1 0 -2.210961 1.228633 0.269101 10 1 0 1.364339 -0.765942 1.327864 11 1 0 2.036681 -1.271467 -0.213840 12 1 0 2.036684 1.271462 0.213840 13 1 0 1.364341 0.765939 -1.327864 14 1 0 -0.117913 2.506440 0.183704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545983 5.0394525 2.6722111 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 218.5391801954 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000000 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418910095 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 -0.000162133 -0.000290997 0.000132964 2 6 -0.000162251 0.000291128 -0.000132960 3 6 0.000188140 -0.000105533 0.000034662 4 6 0.000105780 -0.000004730 -0.000040191 5 6 0.000105786 0.000004735 0.000040192 6 6 0.000188010 0.000105401 -0.000034625 7 1 -0.000149093 -0.000002996 0.000011282 8 1 0.000051812 -0.000111186 -0.000009778 9 1 0.000051836 0.000111156 0.000009775 10 1 -0.000015947 0.000015338 0.000133736 11 1 -0.000018449 0.000077713 -0.000017135 12 1 -0.000018467 -0.000077699 0.000017135 13 1 -0.000015955 -0.000015339 -0.000133750 14 1 -0.000149067 0.000003007 -0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291128 RMS 0.000109496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151571 RMS 0.000064290 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.20D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3505D+00 7.2519D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09683 0.12029 Eigenvalues --- 0.12770 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28084 0.30977 0.31629 Eigenvalues --- 0.32383 0.32409 0.32889 0.33340 0.35141 Eigenvalues --- 0.35142 0.35177 0.35214 0.37296 0.53659 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.27031505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13318 0.02178 -0.33364 0.17868 Iteration 1 RMS(Cart)= 0.00225503 RMS(Int)= 0.00002040 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R12 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A3 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A6 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A7 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A8 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A13 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A14 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A24 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 D1 0.23632 0.00007 0.00320 0.00063 0.00384 0.24017 D2 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D3 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D4 0.19733 0.00001 0.00151 0.00107 0.00257 0.19990 D5 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D6 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10517 D7 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D8 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D9 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D10 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10516 D11 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D12 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D13 -0.52214 -0.00001 -0.00091 -0.00101 -0.00192 -0.52406 D14 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D15 -2.67146 -0.00002 -0.00145 -0.00036 -0.00183 -2.67328 D16 2.68980 -0.00002 -0.00245 -0.00107 -0.00352 2.68627 D17 -1.48268 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D18 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D19 0.73155 0.00005 0.00234 0.00139 0.00374 0.73529 D20 2.89052 0.00001 0.00240 0.00072 0.00313 2.89365 D21 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D22 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D23 0.79123 -0.00001 0.00276 0.00025 0.00300 0.79423 D24 2.81615 0.00001 0.00305 0.00043 0.00347 2.81962 D25 2.89052 0.00001 0.00240 0.00072 0.00313 2.89365 D26 -1.23370 -0.00003 0.00246 0.00006 0.00253 -1.23117 D27 0.79123 -0.00001 0.00276 0.00025 0.00300 0.79423 D28 -0.52214 -0.00001 -0.00091 -0.00101 -0.00192 -0.52406 D29 2.68980 -0.00002 -0.00245 -0.00107 -0.00352 2.68627 D30 -2.67146 -0.00002 -0.00145 -0.00036 -0.00183 -2.67328 D31 0.54047 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D32 1.58857 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D33 -1.48268 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006531 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-1.720606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252091 -0.724054 0.118323 2 6 0 1.252229 0.723816 -0.118329 3 6 0 0.105747 1.423466 -0.092484 4 6 0 -1.203430 0.736420 0.224861 5 6 0 -1.203570 -0.736190 -0.224862 6 6 0 0.105476 -1.423485 0.092481 7 1 0 0.108026 2.502059 -0.234311 8 1 0 2.202974 1.221444 -0.296287 9 1 0 2.202742 -1.221863 0.296280 10 1 0 -1.370157 0.789480 1.314605 11 1 0 -2.044857 1.267859 -0.235147 12 1 0 -2.045098 -1.267469 0.235147 13 1 0 -1.370309 -0.789218 -1.314606 14 1 0 0.107550 -2.502079 0.234308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 2.859006 2.479556 1.512178 0.000000 5 C 2.479556 2.859006 2.529022 1.539750 0.000000 6 C 1.343354 2.443437 2.852954 2.529022 1.512178 7 H 3.441081 2.117735 1.087880 2.246828 3.493799 8 H 2.204777 1.087759 2.116769 3.480004 3.929628 9 H 1.087759 2.204777 3.397983 3.929628 3.480004 10 H 3.255466 2.989066 2.135446 1.103701 2.173794 11 H 3.868142 3.343711 2.160940 1.096373 2.173495 12 H 3.343711 3.868142 3.460435 2.173496 1.096373 13 H 2.989066 3.255466 2.927165 2.173794 1.103701 14 H 2.117735 3.441081 3.939124 3.493799 2.246828 6 7 8 9 10 6 C 0.000000 7 H 3.939124 0.000000 8 H 3.397983 2.456140 0.000000 9 H 2.116769 4.305457 2.514137 0.000000 10 H 2.927165 2.741731 3.943200 4.224700 0.000000 11 H 3.460435 2.481563 4.248525 4.952093 1.756644 12 H 2.160940 4.366426 4.952093 4.248525 2.419053 13 H 2.135446 3.766300 4.224700 3.943200 3.066763 14 H 1.087880 5.026032 4.305457 2.456140 3.766300 11 12 13 14 11 H 0.000000 12 H 2.578578 0.000000 13 H 2.419052 1.756644 0.000000 14 H 4.366426 2.481563 2.741731 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260293 0.726138 0.103954 2 6 0 -1.260294 -0.726138 -0.103954 3 6 0 -0.113745 -1.425029 -0.064251 4 6 0 1.195366 -0.731704 0.239411 5 6 0 1.195367 0.731703 -0.239411 6 6 0 -0.113745 1.425029 0.064251 7 1 0 -0.115922 -2.506221 -0.184672 8 1 0 -2.210992 -1.227286 -0.272012 9 1 0 -2.210991 1.227286 0.272012 10 1 0 1.362099 -0.763139 1.329992 11 1 0 2.036844 -1.272076 -0.209975 12 1 0 2.036844 1.272075 0.209975 13 1 0 1.362099 0.763138 -1.329992 14 1 0 -0.115921 2.506221 0.184672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548310 5.0408590 2.6736284 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 218.5574842096 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. 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) = -233.418911807 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 -0.000030121 -0.000092193 0.000009934 2 6 -0.000030075 0.000092171 -0.000009931 3 6 0.000053525 0.000003563 -0.000023751 4 6 -0.000044782 -0.000043823 0.000053598 5 6 -0.000044769 0.000043831 -0.000053595 6 6 0.000053561 -0.000003545 0.000023744 7 1 -0.000000087 0.000007503 0.000005772 8 1 0.000004132 -0.000007458 -0.000002058 9 1 0.000004132 0.000007453 0.000002060 10 1 0.000010324 -0.000001087 -0.000033953 11 1 0.000006961 0.000006476 0.000005872 12 1 0.000006961 -0.000006469 -0.000005871 13 1 0.000010320 0.000001080 0.000033950 14 1 -0.000000081 -0.000007505 -0.000005771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092193 RMS 0.000031845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070864 RMS 0.000014015 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= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3505D+00 4.8236D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09585 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28066 0.30975 0.31661 Eigenvalues --- 0.32383 0.32889 0.32981 0.33235 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38150 0.53654 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67351715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25381 -0.28510 0.01603 0.05082 -0.03555 Iteration 1 RMS(Cart)= 0.00077382 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D6 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D11 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D14 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D15 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D17 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 0.73529 0.00001 0.00143 0.00011 0.00154 0.73683 D20 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D21 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D22 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D23 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D24 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D25 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D26 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D27 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D28 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D29 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D30 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D32 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D33 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.114355D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251940 -0.724055 0.118679 2 6 0 1.252077 0.723817 -0.118685 3 6 0 0.105613 1.423463 -0.092807 4 6 0 -1.203381 0.736249 0.225277 5 6 0 -1.203522 -0.736019 -0.225279 6 6 0 0.105342 -1.423482 0.092803 7 1 0 0.107750 2.502012 -0.235023 8 1 0 2.202824 1.221247 -0.297193 9 1 0 2.202592 -1.221666 0.297186 10 1 0 -1.369174 0.788606 1.315146 11 1 0 -2.045175 1.267927 -0.233776 12 1 0 -2.045416 -1.267537 0.233776 13 1 0 -1.369326 -0.788344 -1.315147 14 1 0 0.107273 -2.502032 0.235020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 3.441189 2.117781 1.087887 2.246967 3.493476 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 1.087760 2.204843 3.397959 3.929282 3.480005 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.868228 3.343827 2.161007 1.096371 2.173534 12 H 3.343827 3.868228 3.460500 2.173534 1.096371 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 2.117781 3.441189 3.939160 3.493476 2.246967 6 7 8 9 10 6 C 0.000000 7 H 3.939160 0.000000 8 H 3.397959 2.456331 0.000000 9 H 2.116828 4.305507 2.514183 0.000000 10 H 2.926030 2.742278 3.942840 4.223144 0.000000 11 H 3.460500 2.481542 4.248729 4.952123 1.756669 12 H 2.161007 4.366394 4.952123 4.248729 2.419584 13 H 2.135502 3.764952 4.223144 3.942840 3.066792 14 H 1.087887 5.026072 4.305507 2.456331 3.764952 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419584 1.756669 0.000000 14 H 4.366394 2.481542 2.742278 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -0.115697 -2.506222 -0.184940 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -2.210897 1.227154 0.272704 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037109 -1.272152 -0.208377 12 1 0 2.037108 1.272155 0.208377 13 1 0 1.361062 0.762018 -1.330651 14 1 0 -0.115701 2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411556 2.6739990 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 218.5609400227 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007840 -0.000016735 0.000001036 2 6 -0.000007834 0.000016737 -0.000001034 3 6 0.000016767 0.000000051 0.000000800 4 6 -0.000018475 -0.000010544 0.000007275 5 6 -0.000018473 0.000010545 -0.000007280 6 6 0.000016764 -0.000000049 -0.000000797 7 1 0.000001319 -0.000000251 0.000003148 8 1 0.000001291 -0.000002000 0.000001828 9 1 0.000001291 0.000002001 -0.000001830 10 1 0.000001358 0.000002019 -0.000004247 11 1 0.000005578 -0.000000658 0.000001006 12 1 0.000005578 0.000000654 -0.000001005 13 1 0.000001357 -0.000002021 0.000004249 14 1 0.000001317 0.000000251 -0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018475 RMS 0.000007581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012492 RMS 0.000003249 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= -6.55D-08 DEPred=-5.11D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.20D-03 DXMaxT set to 8.03D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08892 0.09322 0.09413 0.12022 Eigenvalues --- 0.12091 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28054 0.30974 0.31385 Eigenvalues --- 0.32332 0.32383 0.32889 0.33384 0.35037 Eigenvalues --- 0.35141 0.35163 0.35177 0.35457 0.53653 Eigenvalues --- 0.54561 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: 1.07437 -0.08693 0.00895 -0.00362 0.00723 Iteration 1 RMS(Cart)= 0.00021242 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D22 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D29 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D33 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.779135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9059 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -153.2283 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -70.4605 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8573 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251940 -0.724055 0.118679 2 6 0 1.252077 0.723817 -0.118685 3 6 0 0.105613 1.423463 -0.092807 4 6 0 -1.203381 0.736249 0.225277 5 6 0 -1.203522 -0.736019 -0.225279 6 6 0 0.105342 -1.423482 0.092803 7 1 0 0.107750 2.502012 -0.235023 8 1 0 2.202824 1.221247 -0.297193 9 1 0 2.202592 -1.221666 0.297186 10 1 0 -1.369174 0.788606 1.315146 11 1 0 -2.045175 1.267927 -0.233776 12 1 0 -2.045416 -1.267537 0.233776 13 1 0 -1.369326 -0.788344 -1.315147 14 1 0 0.107273 -2.502032 0.235020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 3.441189 2.117781 1.087887 2.246967 3.493476 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 1.087760 2.204843 3.397959 3.929282 3.480005 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.868228 3.343827 2.161007 1.096371 2.173534 12 H 3.343827 3.868228 3.460500 2.173534 1.096371 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 2.117781 3.441189 3.939160 3.493476 2.246967 6 7 8 9 10 6 C 0.000000 7 H 3.939160 0.000000 8 H 3.397959 2.456331 0.000000 9 H 2.116828 4.305507 2.514183 0.000000 10 H 2.926030 2.742278 3.942840 4.223144 0.000000 11 H 3.460500 2.481542 4.248729 4.952123 1.756669 12 H 2.161007 4.366394 4.952123 4.248729 2.419584 13 H 2.135502 3.764952 4.223144 3.942840 3.066792 14 H 1.087887 5.026072 4.305507 2.456331 3.764952 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419584 1.756669 0.000000 14 H 4.366394 2.481542 2.742278 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -0.115697 -2.506222 -0.184940 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -2.210897 1.227154 0.272704 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037109 -1.272152 -0.208377 12 1 0 2.037108 1.272155 0.208377 13 1 0 1.361062 0.762018 -1.330651 14 1 0 -0.115701 2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411556 2.6739990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 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 0.48784 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 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934232 7 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 12 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 7 8 9 10 11 12 1 C 0.005068 -0.047882 0.361585 0.003809 0.000777 0.003142 2 C -0.035830 0.361585 -0.047882 -0.007369 0.003142 0.000777 3 C 0.361438 -0.050021 0.005827 -0.041263 -0.029602 0.003799 4 C -0.051529 0.006482 -0.000093 0.359874 0.364904 -0.032908 5 C 0.003777 -0.000093 0.006482 -0.036899 -0.032908 0.364904 6 C 0.000278 0.005827 -0.050021 0.001472 0.003799 -0.029602 7 H 0.600692 -0.008026 -0.000167 0.002543 -0.004162 -0.000140 8 H -0.008026 0.614979 -0.005102 -0.000178 -0.000148 0.000009 9 H -0.000167 -0.005102 0.614979 0.000007 0.000009 -0.000148 10 H 0.002543 -0.000178 0.000007 0.606490 -0.037742 -0.006978 11 H -0.004162 -0.000148 0.000009 -0.037742 0.599606 -0.000081 12 H -0.000140 0.000009 -0.000148 -0.006978 -0.000081 0.599606 13 H 0.000035 0.000007 -0.000178 0.006698 -0.006978 -0.037742 14 H 0.000013 -0.000167 -0.008026 0.000035 -0.000140 -0.004162 13 14 1 C -0.007369 -0.035830 2 C 0.003809 0.005068 3 C 0.001472 0.000278 4 C -0.036899 0.003777 5 C 0.359874 -0.051529 6 C -0.041263 0.361438 7 H 0.000035 0.000013 8 H 0.000007 -0.000167 9 H -0.000178 -0.008026 10 H 0.006698 0.000035 11 H -0.006978 -0.000140 12 H -0.037742 -0.004162 13 H 0.606490 0.002543 14 H 0.002543 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.126011 8 H 0.122730 9 H 0.122730 10 H 0.149503 11 H 0.139525 12 H 0.139524 13 H 0.149503 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009696 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 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= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609400227D+02 E-N=-9.769113229349D+02 KE= 2.310703020101D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C6H8|PS4615|06-Feb -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,1.2519395695,-0.7240549646, 0.118679167|C,1.2520773156,0.7238170663,-0.1186846857|C,0.1056126651,1 .4234627506,-0.0928069526|C,-1.2033814636,0.7362486637,0.2252773253|C, -1.2035220771,-0.7360186321,-0.2252789134|C,0.1053415763,-1.4234821697 ,0.0928032941|H,0.1077496993,2.5020120677,-0.2350232976|H,2.2028244539 ,1.2212473308,-0.2971931188|H,2.2025921892,-1.2216663751,0.2971861261| H,-1.3691736873,0.788605947,1.3151455379|H,-2.0451751947,1.2679274281, -0.2337758468|H,-2.0454164067,-1.2675369838,0.2337755284|H,-1.36932594 8,-0.7883442647,-1.3151468768|H,0.1072733087,-2.5020318641,0.235019712 8||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.605e-009| RMSF=7.581e-006|Dipole=-0.1485157,0.0000142,0.0000001|Quadrupole=1.152 2418,0.8934729,-2.0457147,-0.000025,-0.0000366,-0.3573485|PG=C01 [X(C6 H8)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:52:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2519395695,-0.7240549646,0.118679167 C,0,1.2520773156,0.7238170663,-0.1186846857 C,0,0.1056126651,1.4234627506,-0.0928069526 C,0,-1.2033814636,0.7362486637,0.2252773253 C,0,-1.2035220771,-0.7360186321,-0.2252789134 C,0,0.1053415763,-1.4234821697,0.0928032941 H,0,0.1077496993,2.5020120677,-0.2350232976 H,0,2.2028244539,1.2212473308,-0.2971931188 H,0,2.2025921892,-1.2216663751,0.2971861261 H,0,-1.3691736873,0.788605947,1.3151455379 H,0,-2.0451751947,1.2679274281,-0.2337758468 H,0,-2.0454164067,-1.2675369838,0.2337755284 H,0,-1.369325948,-0.7883442647,-1.3151468768 H,0,0.1072733087,-2.5020318641,0.2350197128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5317 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.9451 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 177.9059 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) -0.917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 177.9059 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0857 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8343 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -153.2283 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) 153.8573 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -85.2227 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.217 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 165.8782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0635 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6559 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 165.8782 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -70.4605 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) 45.5977 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0857 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) 153.8573 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) -153.2283 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) 30.7148 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8343 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -85.2227 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 1.251940 -0.724055 0.118679 2 6 0 1.252077 0.723817 -0.118685 3 6 0 0.105613 1.423463 -0.092807 4 6 0 -1.203381 0.736249 0.225277 5 6 0 -1.203522 -0.736019 -0.225279 6 6 0 0.105342 -1.423482 0.092803 7 1 0 0.107750 2.502012 -0.235023 8 1 0 2.202824 1.221247 -0.297193 9 1 0 2.202592 -1.221666 0.297186 10 1 0 -1.369174 0.788606 1.315146 11 1 0 -2.045175 1.267927 -0.233776 12 1 0 -2.045416 -1.267537 0.233776 13 1 0 -1.369326 -0.788344 -1.315147 14 1 0 0.107273 -2.502032 0.235020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858750 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528783 1.512252 7 H 3.441189 2.117781 1.087887 2.246967 3.493476 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 1.087760 2.204843 3.397959 3.929282 3.480005 10 H 3.254214 2.988482 2.135502 1.103649 2.173667 11 H 3.868228 3.343827 2.161007 1.096371 2.173534 12 H 3.343827 3.868228 3.460500 2.173534 1.096371 13 H 2.988482 3.254214 2.926030 2.173667 1.103649 14 H 2.117781 3.441189 3.939160 3.493476 2.246967 6 7 8 9 10 6 C 0.000000 7 H 3.939160 0.000000 8 H 3.397959 2.456331 0.000000 9 H 2.116828 4.305507 2.514183 0.000000 10 H 2.926030 2.742278 3.942840 4.223144 0.000000 11 H 3.460500 2.481542 4.248729 4.952123 1.756669 12 H 2.161007 4.366394 4.952123 4.248729 2.419584 13 H 2.135502 3.764952 4.223144 3.942840 3.066792 14 H 1.087887 5.026072 4.305507 2.456331 3.764952 11 12 13 14 11 H 0.000000 12 H 2.578213 0.000000 13 H 2.419584 1.756669 0.000000 14 H 4.366394 2.481542 2.742278 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726164 0.104181 2 6 0 -1.260195 -0.726165 -0.104181 3 6 0 -0.113664 -1.425044 -0.064320 4 6 0 1.195265 -0.731481 0.239954 5 6 0 1.195264 0.731482 -0.239954 6 6 0 -0.113665 1.425044 0.064320 7 1 0 -0.115697 -2.506222 -0.184940 8 1 0 -2.210895 -1.227157 -0.272704 9 1 0 -2.210897 1.227154 0.272704 10 1 0 1.361063 -0.762017 1.330651 11 1 0 2.037109 -1.272152 -0.208377 12 1 0 2.037108 1.272155 0.208377 13 1 0 1.361062 0.762018 -1.330651 14 1 0 -0.115701 2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411556 2.6739990 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 218.5609400227 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\ps4615\Desktop\TS comp lab\Exercise 2 - endo\diene_min_dft.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=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.14D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 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 0.48784 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 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028050 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028050 0.371965 4.934231 7 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 12 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 7 8 9 10 11 12 1 C 0.005068 -0.047882 0.361585 0.003809 0.000777 0.003142 2 C -0.035830 0.361585 -0.047882 -0.007369 0.003142 0.000777 3 C 0.361438 -0.050021 0.005827 -0.041263 -0.029602 0.003799 4 C -0.051529 0.006482 -0.000093 0.359874 0.364904 -0.032908 5 C 0.003777 -0.000093 0.006482 -0.036899 -0.032908 0.364904 6 C 0.000278 0.005827 -0.050021 0.001472 0.003799 -0.029602 7 H 0.600692 -0.008026 -0.000167 0.002543 -0.004162 -0.000140 8 H -0.008026 0.614979 -0.005102 -0.000178 -0.000148 0.000009 9 H -0.000167 -0.005102 0.614979 0.000007 0.000009 -0.000148 10 H 0.002543 -0.000178 0.000007 0.606490 -0.037742 -0.006978 11 H -0.004162 -0.000148 0.000009 -0.037742 0.599606 -0.000081 12 H -0.000140 0.000009 -0.000148 -0.006978 -0.000081 0.599606 13 H 0.000035 0.000007 -0.000178 0.006698 -0.006978 -0.037742 14 H 0.000013 -0.000167 -0.008026 0.000035 -0.000140 -0.004162 13 14 1 C -0.007369 -0.035830 2 C 0.003809 0.005068 3 C 0.001472 0.000278 4 C -0.036899 0.003777 5 C 0.359874 -0.051529 6 C -0.041263 0.361438 7 H 0.000035 0.000013 8 H 0.000007 -0.000167 9 H -0.000178 -0.008026 10 H 0.006698 0.000035 11 H -0.006978 -0.000140 12 H -0.037742 -0.004162 13 H 0.606490 0.002543 14 H 0.002543 0.600692 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.126011 8 H 0.122729 9 H 0.122729 10 H 0.149503 11 H 0.139525 12 H 0.139525 13 H 0.149503 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009697 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H -0.002467 8 H 0.001357 9 H 0.001357 10 H -0.043327 11 H -0.031001 12 H -0.031001 13 H -0.043327 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 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= -34.2388 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= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609400227D+02 E-N=-9.769113215322D+02 KE= 2.310703016250D+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 --- -12.5878 -7.8221 -4.9414 -0.0010 -0.0007 -0.0002 Low frequencies --- 189.1881 300.9961 480.9316 Diagonal vibrational polarizability: 0.9949473 1.1421443 3.9889885 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 -- 189.1881 300.9956 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 12 1 -0.07 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 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 12 1 -0.13 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 -0.01 -0.02 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 7 8 9 A A A Frequencies -- 765.2535 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 8 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 0.14 0.04 0.05 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.30 12 1 0.13 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 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 938.2284 971.2257 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 -0.02 0.01 0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 0.02 0.01 0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 -0.07 4 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 -0.03 0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 0.03 0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 -0.07 7 1 0.23 0.15 0.05 0.42 -0.11 0.11 -0.06 -0.09 0.43 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 0.07 0.12 -0.51 9 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 -0.07 0.12 -0.51 10 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 -0.02 -0.08 -0.01 11 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 -0.01 0.08 -0.05 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 -0.23 0.15 0.05 0.42 0.11 -0.11 0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 5 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 6 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 8 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 10 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 12 1 -0.01 -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 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 8 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 9 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 10 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 11 1 0.18 0.38 -0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 1 0.18 -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 -0.16 0.05 -0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 19 20 21 A A A Frequencies -- 1213.4662 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 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 7 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 8 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 9 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 10 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 1 0.05 -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 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4021 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 8 1 0.06 -0.08 -0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 9 1 0.06 0.08 0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 12 1 -0.12 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 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 11 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 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 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 28 29 30 A A A Frequencies -- 1724.2951 2979.8663 2991.0235 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.68 11 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 -0.13 0.08 0.09 12 1 0.12 -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 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3075.6358 3075.9601 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 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 0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 5 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 10 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 11 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 0.02 -0.01 -0.01 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 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 12 1 -0.03 -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 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00149 674.92218 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 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: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125768 Total V=0 0.994789D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955441 -128.842163 Vib (Bot) 1 0.105820D+01 0.024569 0.056572 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211986 Vib (V=0) 1 0.167038D+01 0.222816 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007871 -0.000016729 0.000001031 2 6 -0.000007865 0.000016731 -0.000001028 3 6 0.000016796 0.000000032 0.000000800 4 6 -0.000018460 -0.000010535 0.000007274 5 6 -0.000018459 0.000010536 -0.000007279 6 6 0.000016792 -0.000000030 -0.000000797 7 1 0.000001316 -0.000000251 0.000003147 8 1 0.000001293 -0.000001999 0.000001827 9 1 0.000001292 0.000002000 -0.000001829 10 1 0.000001354 0.000002017 -0.000004245 11 1 0.000005573 -0.000000657 0.000001004 12 1 0.000005573 0.000000653 -0.000001003 13 1 0.000001352 -0.000002020 0.000004246 14 1 0.000001315 0.000000251 -0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018460 RMS 0.000007582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012484 RMS 0.000003250 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= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018668 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 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 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D10 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D26 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.681270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,7) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5317 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.9451 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9696 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5317 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3557 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 177.9059 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8343 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -153.2283 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 153.8573 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -85.2227 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 30.7148 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.217 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0635 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6559 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 165.8782 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -70.4605 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 45.5977 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0857 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 153.8573 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -153.2283 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 30.7148 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8343 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -85.2227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H8|PS4615|06-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,1.2519395695,-0.7240549646,0.11867 9167|C,1.2520773156,0.7238170663,-0.1186846857|C,0.1056126651,1.423462 7506,-0.0928069526|C,-1.2033814636,0.7362486637,0.2252773253|C,-1.2035 220771,-0.7360186321,-0.2252789134|C,0.1053415763,-1.4234821697,0.0928 032941|H,0.1077496993,2.5020120677,-0.2350232976|H,2.2028244539,1.2212 473308,-0.2971931188|H,2.2025921892,-1.2216663751,0.2971861261|H,-1.36 91736873,0.788605947,1.3151455379|H,-2.0451751947,1.2679274281,-0.2337 758468|H,-2.0454164067,-1.2675369838,0.2337755284|H,-1.369325948,-0.78 83442647,-1.3151468768|H,0.1072733087,-2.5020318641,0.2350197128||Vers 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:54:37 2018.