Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73191 0.02554 1.27124 C 0.73191 -0.02554 1.27124 C 1.41866 0.05781 0.12099 C 0.73191 0.23999 -1.20216 C -0.73191 -0.23999 -1.20216 C -1.41866 -0.05781 0.12099 H -1.22183 0.13486 2.23552 H 1.22183 -0.13486 2.23552 H 2.50457 0.02828 0.08788 H 0.76975 1.32053 -1.46244 H -1.29134 0.28388 -2.00138 H -2.50457 -0.02828 0.08788 H -0.76975 -1.32053 -1.46244 H 1.29134 -0.28388 -2.00138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.5018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.5405 estimate D2E/DX2 ! ! R9 R(4,10) 1.1121 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6081 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9943 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3974 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6081 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9943 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3974 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9082 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.3867 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6806 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3731 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9687 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3325 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5769 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4302 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.8765 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3731 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4302 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5769 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.3325 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9687 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.8765 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9082 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3867 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6806 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6546 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.2132 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.2132 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.919 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5545 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6724 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.585 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.4671 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5545 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6724 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.585 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4671 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.3887 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.2059 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5245 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3748 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0306 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.239 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6138 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2448 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0761 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0761 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5548 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.234 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2448 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1243 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5548 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.3887 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3748 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5245 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.239 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.2059 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731908 0.025544 1.271242 2 6 0 0.731908 -0.025544 1.271242 3 6 0 1.418664 0.057812 0.120987 4 6 0 0.731908 0.239992 -1.202159 5 6 0 -0.731908 -0.239992 -1.202159 6 6 0 -1.418664 -0.057812 0.120987 7 1 0 -1.221834 0.134860 2.235516 8 1 0 1.221834 -0.134860 2.235516 9 1 0 2.504572 0.028276 0.087881 10 1 0 0.769751 1.320534 -1.462436 11 1 0 -1.291344 0.283882 -2.001378 12 1 0 -2.504572 -0.028276 0.087881 13 1 0 -0.769751 -1.320534 -1.462436 14 1 0 1.291344 -0.283882 -2.001378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464707 0.000000 3 C 2.439075 1.342262 0.000000 4 C 2.882093 2.487614 1.501845 0.000000 5 C 2.487614 2.882093 2.542511 1.540501 0.000000 6 C 1.342262 2.439075 2.839683 2.542511 1.501845 7 H 1.087107 2.184642 3.383696 3.955473 3.492585 8 H 2.184642 1.087107 2.132392 3.492585 3.955473 9 H 3.446034 2.132036 1.086814 2.202581 3.494420 10 H 3.377125 3.047352 2.126684 1.112091 2.181276 11 H 3.330127 3.859966 3.449592 2.175828 1.107323 12 H 2.132036 3.446034 3.924320 3.494420 2.202581 13 H 3.047352 3.377125 3.032528 2.181276 1.112091 14 H 3.859966 3.330127 2.153462 1.107323 2.175828 6 7 8 9 10 6 C 0.000000 7 H 2.132392 0.000000 8 H 3.383696 2.458508 0.000000 9 H 3.924320 4.302301 2.506864 0.000000 10 H 3.032528 4.364296 3.999675 2.661394 0.000000 11 H 2.153462 4.240084 4.943954 4.340428 2.369223 12 H 1.086814 2.506864 4.302301 5.009463 3.865742 13 H 2.126684 3.999675 4.364296 3.865742 3.057009 14 H 3.449592 4.943954 4.240084 2.436056 1.771064 11 12 13 14 11 H 0.000000 12 H 2.436056 0.000000 13 H 1.771064 2.661394 0.000000 14 H 2.644359 4.340428 2.369223 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731908 -0.025544 1.271242 2 6 0 -0.731908 0.025544 1.271242 3 6 0 -1.418664 -0.057812 0.120987 4 6 0 -0.731908 -0.239992 -1.202159 5 6 0 0.731908 0.239992 -1.202159 6 6 0 1.418664 0.057812 0.120987 7 1 0 1.221834 -0.134860 2.235516 8 1 0 -1.221834 0.134860 2.235516 9 1 0 -2.504572 -0.028276 0.087881 10 1 0 -0.769751 -1.320534 -1.462436 11 1 0 1.291344 -0.283882 -2.001378 12 1 0 2.504572 0.028276 0.087881 13 1 0 0.769751 1.320534 -1.462436 14 1 0 -1.291344 0.283882 -2.001378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833719 5.0087326 2.6462440 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3744249580 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 8.82D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.417426770 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18066 -10.18065 -10.17817 Alpha occ. eigenvalues -- -10.17785 -0.83033 -0.73573 -0.73538 -0.61223 Alpha occ. eigenvalues -- -0.58447 -0.50005 -0.47831 -0.44084 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38390 -0.36355 -0.32908 -0.31187 Alpha occ. eigenvalues -- -0.30070 -0.20324 Alpha virt. eigenvalues -- -0.01721 0.08839 0.09758 0.13408 0.13700 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17483 0.19446 0.21604 Alpha virt. eigenvalues -- 0.23702 0.26272 0.26640 0.34702 0.42531 Alpha virt. eigenvalues -- 0.48707 0.50170 0.52889 0.54720 0.58425 Alpha virt. eigenvalues -- 0.58823 0.60855 0.61082 0.63701 0.64835 Alpha virt. eigenvalues -- 0.65618 0.66086 0.71687 0.73290 0.76724 Alpha virt. eigenvalues -- 0.83290 0.85245 0.85694 0.86749 0.87681 Alpha virt. eigenvalues -- 0.90709 0.91018 0.93847 0.94475 0.96801 Alpha virt. eigenvalues -- 1.04675 1.06104 1.07639 1.16833 1.23553 Alpha virt. eigenvalues -- 1.34770 1.36549 1.41137 1.49512 1.51542 Alpha virt. eigenvalues -- 1.58316 1.62069 1.72411 1.75282 1.85138 Alpha virt. eigenvalues -- 1.87248 1.87528 1.93255 1.96226 2.00916 Alpha virt. eigenvalues -- 2.04290 2.06401 2.16609 2.19663 2.21803 Alpha virt. eigenvalues -- 2.23966 2.33852 2.36172 2.39500 2.51287 Alpha virt. eigenvalues -- 2.54007 2.56763 2.61874 2.67867 2.69150 Alpha virt. eigenvalues -- 2.74921 2.96038 3.20058 4.09491 4.16573 Alpha virt. eigenvalues -- 4.17128 4.36366 4.39081 4.62041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825939 0.429168 -0.031651 -0.028930 -0.030628 0.670260 2 C 0.429168 4.825939 0.670260 -0.030628 -0.028930 -0.031651 3 C -0.031651 0.670260 4.922817 0.372511 -0.028659 -0.037671 4 C -0.028930 -0.030628 0.372511 5.040135 0.362494 -0.028659 5 C -0.030628 -0.028930 -0.028659 0.362494 5.040135 0.372511 6 C 0.670260 -0.031651 -0.037671 -0.028659 0.372511 4.922817 7 H 0.362001 -0.049168 0.006192 -0.000089 0.006351 -0.049859 8 H -0.049168 0.362001 -0.049859 0.006351 -0.000089 0.006192 9 H 0.005229 -0.035672 0.361653 -0.055422 0.004288 0.000227 10 H 0.003186 -0.006249 -0.041573 0.360146 -0.035388 0.001167 11 H 0.002297 0.000788 0.003497 -0.032516 0.365522 -0.030327 12 H -0.035672 0.005229 0.000227 0.004288 -0.055422 0.361653 13 H -0.006249 0.003186 0.001167 -0.035388 0.360146 -0.041573 14 H 0.000788 0.002297 -0.030327 0.365522 -0.032516 0.003497 7 8 9 10 11 12 1 C 0.362001 -0.049168 0.005229 0.003186 0.002297 -0.035672 2 C -0.049168 0.362001 -0.035672 -0.006249 0.000788 0.005229 3 C 0.006192 -0.049859 0.361653 -0.041573 0.003497 0.000227 4 C -0.000089 0.006351 -0.055422 0.360146 -0.032516 0.004288 5 C 0.006351 -0.000089 0.004288 -0.035388 0.365522 -0.055422 6 C -0.049859 0.006192 0.000227 0.001167 -0.030327 0.361653 7 H 0.615777 -0.005760 -0.000167 0.000013 -0.000145 -0.007572 8 H -0.005760 0.615777 -0.007572 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007572 0.604637 0.002231 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002231 0.609720 -0.009108 -0.000053 11 H -0.000145 0.000009 -0.000150 -0.009108 0.601003 -0.004138 12 H -0.007572 -0.000167 0.000012 -0.000053 -0.004138 0.604637 13 H -0.000180 0.000013 -0.000053 0.006395 -0.037909 0.002231 14 H 0.000009 -0.000145 -0.004138 -0.037909 0.001304 -0.000150 13 14 1 C -0.006249 0.000788 2 C 0.003186 0.002297 3 C 0.001167 -0.030327 4 C -0.035388 0.365522 5 C 0.360146 -0.032516 6 C -0.041573 0.003497 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000053 -0.004138 10 H 0.006395 -0.037909 11 H -0.037909 0.001304 12 H 0.002231 -0.000150 13 H 0.609720 -0.009108 14 H -0.009108 0.601003 Mulliken charges: 1 1 C -0.116568 2 C -0.116568 3 C -0.118582 4 C -0.299815 5 C -0.299815 6 C -0.118582 7 H 0.122597 8 H 0.122597 9 H 0.124895 10 H 0.147601 11 H 0.139872 12 H 0.124895 13 H 0.147601 14 H 0.139872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006029 2 C 0.006029 3 C 0.006313 4 C -0.012342 5 C -0.012342 6 C 0.006313 Electronic spatial extent (au): = 510.9062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4276 Tot= 0.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7162 YY= -38.5752 ZZ= -34.1725 XY= -0.1135 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1051 YY= -2.7539 ZZ= 1.6488 XY= -0.1135 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6524 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6469 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0206 XYZ= -0.2348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.4058 YYYY= -59.2743 ZZZZ= -310.9776 XXXY= -11.0461 XXXZ= 0.0000 YYYX= -9.1069 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1536 XXZZ= -103.3721 YYZZ= -65.7499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8308 N-N= 2.183744249580D+02 E-N=-9.765337140951D+02 KE= 2.310715200334D+02 Symmetry A KE= 1.181135075487D+02 Symmetry B KE= 1.129580124846D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012353 0.001520966 -0.001117302 2 6 0.000012353 -0.001520966 -0.001117302 3 6 0.004841779 -0.003549249 0.001481188 4 6 -0.000182487 0.004679478 -0.008425025 5 6 0.000182487 -0.004679478 -0.008425025 6 6 -0.004841779 0.003549249 0.001481188 7 1 -0.003277632 -0.000672656 -0.001243243 8 1 0.003277632 0.000672656 -0.001243243 9 1 0.001356267 0.000443942 0.004376673 10 1 0.000261945 -0.005054688 0.000467391 11 1 0.002665942 -0.004366199 0.004460318 12 1 -0.001356267 -0.000443942 0.004376673 13 1 -0.000261945 0.005054688 0.000467391 14 1 -0.002665942 0.004366199 0.004460318 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425025 RMS 0.003384437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006631079 RMS 0.002399336 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 --- 0.00533 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03702 0.03848 0.05423 Eigenvalues --- 0.05793 0.09486 0.09549 0.09668 0.12229 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21199 0.21999 0.27776 0.31019 0.31648 Eigenvalues --- 0.32380 0.32380 0.32885 0.32885 0.35149 Eigenvalues --- 0.35149 0.35183 0.35183 0.35487 0.53764 Eigenvalues --- 0.55629 RFO step: Lambda=-2.16302570D-03 EMin= 5.33396886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484324 RMS(Int)= 0.00052530 Iteration 2 RMS(Cart)= 0.00054499 RMS(Int)= 0.00025793 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025793 ClnCor: largest displacement from symmetrization is 5.45D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76790 0.00396 0.00000 0.01208 0.01216 2.78005 R2 2.53651 -0.00175 0.00000 -0.00268 -0.00261 2.53389 R3 2.05433 0.00031 0.00000 0.00087 0.00087 2.05520 R4 2.53651 -0.00175 0.00000 -0.00268 -0.00261 2.53389 R5 2.05433 0.00031 0.00000 0.00087 0.00087 2.05520 R6 2.83808 0.00593 0.00000 0.01759 0.01758 2.85566 R7 2.05378 0.00121 0.00000 0.00342 0.00342 2.05720 R8 2.91112 0.00333 0.00000 0.01029 0.01010 2.92122 R9 2.10155 -0.00501 0.00000 -0.01538 -0.01538 2.08617 R10 2.09254 -0.00663 0.00000 -0.02003 -0.02003 2.07250 R11 2.83808 0.00593 0.00000 0.01759 0.01758 2.85566 R12 2.09254 -0.00663 0.00000 -0.02003 -0.02003 2.07250 R13 2.10155 -0.00501 0.00000 -0.01538 -0.01538 2.08617 R14 2.05378 0.00121 0.00000 0.00342 0.00342 2.05720 A1 2.10501 0.00167 0.00000 0.00532 0.00520 2.11021 A2 2.04194 0.00276 0.00000 0.01949 0.01935 2.06129 A3 2.13624 -0.00442 0.00000 -0.02475 -0.02488 2.11135 A4 2.10501 0.00167 0.00000 0.00532 0.00520 2.11021 A5 2.04194 0.00276 0.00000 0.01949 0.01935 2.06129 A6 2.13624 -0.00442 0.00000 -0.02475 -0.02488 2.11135 A7 2.12770 -0.00197 0.00000 -0.01437 -0.01466 2.11304 A8 2.13605 -0.00349 0.00000 -0.02094 -0.02109 2.11496 A9 2.01901 0.00543 0.00000 0.03422 0.03398 2.05299 A10 1.97873 0.00002 0.00000 -0.00633 -0.00686 1.97188 A11 1.88441 0.00057 0.00000 0.00747 0.00782 1.89223 A12 1.92567 -0.00070 0.00000 -0.00305 -0.00304 1.92262 A13 1.91248 0.00012 0.00000 0.00575 0.00573 1.91821 A14 1.90992 0.00065 0.00000 0.00566 0.00596 1.91588 A15 1.84789 -0.00071 0.00000 -0.00969 -0.00976 1.83813 A16 1.97873 0.00002 0.00000 -0.00633 -0.00686 1.97188 A17 1.90992 0.00065 0.00000 0.00566 0.00596 1.91588 A18 1.91248 0.00012 0.00000 0.00575 0.00573 1.91821 A19 1.92567 -0.00070 0.00000 -0.00305 -0.00304 1.92262 A20 1.88441 0.00057 0.00000 0.00747 0.00782 1.89223 A21 1.84789 -0.00071 0.00000 -0.00969 -0.00976 1.83813 A22 2.12770 -0.00197 0.00000 -0.01437 -0.01466 2.11304 A23 2.13605 -0.00349 0.00000 -0.02094 -0.02109 2.11496 A24 2.01901 0.00543 0.00000 0.03422 0.03398 2.05299 D1 0.18596 0.00064 0.00000 0.02413 0.02440 0.21035 D2 -2.95333 -0.00002 0.00000 -0.00536 -0.00539 -2.95871 D3 -2.95333 -0.00002 0.00000 -0.00536 -0.00539 -2.95871 D4 0.19057 -0.00069 0.00000 -0.03485 -0.03517 0.15541 D5 0.02713 -0.00014 0.00000 -0.00086 -0.00098 0.02615 D6 3.13587 -0.00080 0.00000 -0.04178 -0.04102 3.09485 D7 -3.11690 0.00057 0.00000 0.03033 0.02972 -3.08717 D8 -0.00815 -0.00009 0.00000 -0.01059 -0.01032 -0.01848 D9 0.02713 -0.00014 0.00000 -0.00086 -0.00098 0.02615 D10 3.13587 -0.00080 0.00000 -0.04178 -0.04102 3.09485 D11 -3.11690 0.00057 0.00000 0.03033 0.02972 -3.08717 D12 -0.00815 -0.00009 0.00000 -0.01059 -0.01032 -0.01848 D13 -0.40821 -0.00058 0.00000 -0.04004 -0.03998 -0.44819 D14 1.71402 -0.00001 0.00000 -0.03157 -0.03164 1.68237 D15 -2.55733 -0.00091 0.00000 -0.04054 -0.04053 -2.59786 D16 2.76416 0.00019 0.00000 -0.00078 -0.00037 2.76379 D17 -1.39680 0.00076 0.00000 0.00769 0.00797 -1.38883 D18 0.61504 -0.00014 0.00000 -0.00129 -0.00092 0.61412 D19 0.56922 0.00122 0.00000 0.06038 0.06065 0.62987 D20 2.72699 0.00081 0.00000 0.05617 0.05630 2.78328 D21 -1.53722 0.00039 0.00000 0.05096 0.05118 -1.48604 D22 -1.53722 0.00039 0.00000 0.05096 0.05118 -1.48604 D23 0.62055 -0.00002 0.00000 0.04676 0.04682 0.66737 D24 2.63953 -0.00043 0.00000 0.04154 0.04170 2.68123 D25 2.72699 0.00081 0.00000 0.05617 0.05630 2.78328 D26 -1.39843 0.00040 0.00000 0.05197 0.05194 -1.34650 D27 0.62055 -0.00002 0.00000 0.04676 0.04682 0.66737 D28 -0.40821 -0.00058 0.00000 -0.04004 -0.03998 -0.44819 D29 2.76416 0.00019 0.00000 -0.00078 -0.00037 2.76379 D30 -2.55733 -0.00091 0.00000 -0.04054 -0.04053 -2.59786 D31 0.61504 -0.00014 0.00000 -0.00129 -0.00092 0.61412 D32 1.71402 -0.00001 0.00000 -0.03157 -0.03164 1.68237 D33 -1.39680 0.00076 0.00000 0.00769 0.00797 -1.38883 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.089741 0.001800 NO RMS Displacement 0.024979 0.001200 NO Predicted change in Energy=-1.132448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734269 0.043745 1.261004 2 6 0 0.734269 -0.043745 1.261004 3 6 0 1.428955 0.035864 0.116875 4 6 0 0.730881 0.251440 -1.205923 5 6 0 -0.730881 -0.251440 -1.205923 6 6 0 -1.428955 -0.035864 0.116875 7 1 0 -1.241241 0.148548 2.217454 8 1 0 1.241241 -0.148548 2.217454 9 1 0 2.517376 0.014974 0.115784 10 1 0 0.757534 1.329362 -1.442746 11 1 0 -1.291039 0.236393 -2.012794 12 1 0 -2.517376 -0.014974 0.115784 13 1 0 -0.757534 -1.329362 -1.442746 14 1 0 1.291039 -0.236393 -2.012794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471141 0.000000 3 C 2.447168 1.340879 0.000000 4 C 2.876722 2.484527 1.511150 0.000000 5 C 2.484527 2.876722 2.548967 1.545845 0.000000 6 C 1.340879 2.447168 2.858810 2.548967 1.511150 7 H 1.087566 2.203273 3.399275 3.952134 3.484245 8 H 2.203273 1.087566 2.116997 3.484245 3.952134 9 H 3.447543 2.120012 1.088623 2.234813 3.516968 10 H 3.344929 3.032528 2.134563 1.103953 2.184125 11 H 3.326389 3.859806 3.460357 2.177023 1.096722 12 H 2.120012 3.447543 3.946659 3.516968 2.234813 13 H 3.032528 3.344929 3.012805 2.184125 1.103953 14 H 3.859806 3.326389 2.151426 1.096722 2.177023 6 7 8 9 10 6 C 0.000000 7 H 2.116997 0.000000 8 H 3.399275 2.500196 0.000000 9 H 3.946659 4.308371 2.464199 0.000000 10 H 3.012805 4.334338 3.976840 2.693265 0.000000 11 H 2.151426 4.231453 4.945262 4.368512 2.390855 12 H 1.088623 2.464199 4.308371 5.034842 3.867983 13 H 2.134563 3.976840 4.334338 3.867983 3.060106 14 H 3.460357 4.945262 4.231453 2.469399 1.749621 11 12 13 14 11 H 0.000000 12 H 2.469399 0.000000 13 H 1.749621 2.693265 0.000000 14 H 2.625006 4.368512 2.390855 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733719 -0.052168 1.265121 2 6 0 -0.733719 0.052168 1.265121 3 6 0 -1.429272 -0.019465 0.120992 4 6 0 -0.733719 -0.243036 -1.201806 5 6 0 0.733719 0.243036 -1.201806 6 6 0 1.429272 0.019465 0.120992 7 1 0 1.239454 -0.162782 2.221570 8 1 0 -1.239454 0.162782 2.221570 9 1 0 -2.517383 0.013914 0.119900 10 1 0 -0.772739 -1.320582 -1.438629 11 1 0 1.288242 -0.251193 -2.008678 12 1 0 2.517383 -0.013914 0.119900 13 1 0 0.772739 1.320582 -1.438629 14 1 0 -1.288242 0.251193 -2.008678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298918 5.0253575 2.6430823 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1139168376 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.31D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 0.008680 Ang= 0.99 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418611119 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002820336 -0.000987918 0.001294006 2 6 -0.002820336 0.000987918 0.001294006 3 6 0.000962599 0.000036289 -0.001749851 4 6 -0.000836911 0.000463865 -0.000722908 5 6 0.000836911 -0.000463865 -0.000722908 6 6 -0.000962599 -0.000036289 -0.001749851 7 1 -0.000505075 0.000165529 -0.000189237 8 1 0.000505075 -0.000165529 -0.000189237 9 1 -0.000342335 -0.000554936 0.000935731 10 1 -0.000549676 -0.000256587 0.000794993 11 1 0.000385246 0.000054278 -0.000362732 12 1 0.000342335 0.000554936 0.000935731 13 1 0.000549676 0.000256587 0.000794993 14 1 -0.000385246 -0.000054278 -0.000362732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820336 RMS 0.000949556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056543 RMS 0.000494606 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= -1.18D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5960D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09466 0.09519 0.09748 0.12183 Eigenvalues --- 0.13984 0.15957 0.15996 0.15999 0.20855 Eigenvalues --- 0.21217 0.21999 0.28136 0.30897 0.31010 Eigenvalues --- 0.32233 0.32380 0.32885 0.33070 0.35147 Eigenvalues --- 0.35149 0.35183 0.35200 0.37449 0.53760 Eigenvalues --- 0.56289 RFO step: Lambda=-2.39090932D-04 EMin= 5.04342191D-03 Quartic linear search produced a step of 0.10667. Iteration 1 RMS(Cart)= 0.02055857 RMS(Int)= 0.00024218 Iteration 2 RMS(Cart)= 0.00027006 RMS(Int)= 0.00007604 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007604 ClnCor: largest displacement from symmetrization is 2.95D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78005 -0.00206 0.00130 -0.00561 -0.00425 2.77581 R2 2.53389 0.00107 -0.00028 0.00239 0.00215 2.53605 R3 2.05520 0.00009 0.00009 0.00025 0.00035 2.05555 R4 2.53389 0.00107 -0.00028 0.00239 0.00215 2.53605 R5 2.05520 0.00009 0.00009 0.00025 0.00035 2.05555 R6 2.85566 0.00044 0.00188 0.00085 0.00270 2.85836 R7 2.05720 -0.00033 0.00036 -0.00109 -0.00073 2.05647 R8 2.92122 -0.00137 0.00108 -0.00645 -0.00546 2.91576 R9 2.08617 -0.00044 -0.00164 -0.00126 -0.00290 2.08326 R10 2.07250 0.00009 -0.00214 0.00060 -0.00153 2.07097 R11 2.85566 0.00044 0.00188 0.00085 0.00270 2.85836 R12 2.07250 0.00009 -0.00214 0.00060 -0.00153 2.07097 R13 2.08617 -0.00044 -0.00164 -0.00126 -0.00290 2.08326 R14 2.05720 -0.00033 0.00036 -0.00109 -0.00073 2.05647 A1 2.11021 -0.00006 0.00056 -0.00129 -0.00080 2.10941 A2 2.06129 0.00058 0.00206 0.00423 0.00630 2.06758 A3 2.11135 -0.00052 -0.00265 -0.00271 -0.00537 2.10599 A4 2.11021 -0.00006 0.00056 -0.00129 -0.00080 2.10941 A5 2.06129 0.00058 0.00206 0.00423 0.00630 2.06758 A6 2.11135 -0.00052 -0.00265 -0.00271 -0.00537 2.10599 A7 2.11304 0.00009 -0.00156 -0.00221 -0.00394 2.10910 A8 2.11496 -0.00108 -0.00225 -0.00559 -0.00779 2.10717 A9 2.05299 0.00099 0.00363 0.00776 0.01142 2.06441 A10 1.97188 -0.00008 -0.00073 -0.00602 -0.00706 1.96482 A11 1.89223 0.00001 0.00083 -0.00159 -0.00068 1.89155 A12 1.92262 0.00034 -0.00032 0.00660 0.00635 1.92898 A13 1.91821 -0.00011 0.00061 -0.00213 -0.00149 1.91672 A14 1.91588 -0.00042 0.00064 -0.00199 -0.00123 1.91465 A15 1.83813 0.00029 -0.00104 0.00598 0.00489 1.84303 A16 1.97188 -0.00008 -0.00073 -0.00602 -0.00706 1.96482 A17 1.91588 -0.00042 0.00064 -0.00199 -0.00123 1.91465 A18 1.91821 -0.00011 0.00061 -0.00213 -0.00149 1.91672 A19 1.92262 0.00034 -0.00032 0.00660 0.00635 1.92898 A20 1.89223 0.00001 0.00083 -0.00159 -0.00068 1.89155 A21 1.83813 0.00029 -0.00104 0.00598 0.00489 1.84303 A22 2.11304 0.00009 -0.00156 -0.00221 -0.00394 2.10910 A23 2.11496 -0.00108 -0.00225 -0.00559 -0.00779 2.10717 A24 2.05299 0.00099 0.00363 0.00776 0.01142 2.06441 D1 0.21035 -0.00020 0.00260 -0.00016 0.00245 0.21280 D2 -2.95871 -0.00001 -0.00057 0.00905 0.00847 -2.95024 D3 -2.95871 -0.00001 -0.00057 0.00905 0.00847 -2.95024 D4 0.15541 0.00018 -0.00375 0.01825 0.01450 0.16991 D5 0.02615 0.00010 -0.00010 0.00970 0.00957 0.03572 D6 3.09485 0.00021 -0.00438 0.00944 0.00517 3.10002 D7 -3.08717 -0.00011 0.00317 0.00012 0.00322 -3.08395 D8 -0.01848 -0.00001 -0.00110 -0.00014 -0.00117 -0.01965 D9 0.02615 0.00010 -0.00010 0.00970 0.00957 0.03572 D10 3.09485 0.00021 -0.00438 0.00944 0.00517 3.10002 D11 -3.08717 -0.00011 0.00317 0.00012 0.00322 -3.08395 D12 -0.01848 -0.00001 -0.00110 -0.00014 -0.00117 -0.01965 D13 -0.44819 -0.00024 -0.00426 -0.02758 -0.03182 -0.48001 D14 1.68237 -0.00042 -0.00338 -0.03539 -0.03879 1.64358 D15 -2.59786 0.00011 -0.00432 -0.02561 -0.02989 -2.62776 D16 2.76379 -0.00026 -0.00004 -0.02681 -0.02678 2.73702 D17 -1.38883 -0.00044 0.00085 -0.03462 -0.03374 -1.42258 D18 0.61412 0.00008 -0.00010 -0.02484 -0.02485 0.58927 D19 0.62987 0.00007 0.00647 0.03401 0.04049 0.67036 D20 2.78328 0.00015 0.00601 0.03682 0.04281 2.82609 D21 -1.48604 0.00019 0.00546 0.04167 0.04716 -1.43888 D22 -1.48604 0.00019 0.00546 0.04167 0.04716 -1.43888 D23 0.66737 0.00027 0.00499 0.04448 0.04949 0.71685 D24 2.68123 0.00032 0.00445 0.04934 0.05384 2.73507 D25 2.78328 0.00015 0.00601 0.03682 0.04281 2.82609 D26 -1.34650 0.00022 0.00554 0.03962 0.04513 -1.30136 D27 0.66737 0.00027 0.00499 0.04448 0.04949 0.71685 D28 -0.44819 -0.00024 -0.00426 -0.02758 -0.03182 -0.48001 D29 2.76379 -0.00026 -0.00004 -0.02681 -0.02678 2.73702 D30 -2.59786 0.00011 -0.00432 -0.02561 -0.02989 -2.62776 D31 0.61412 0.00008 -0.00010 -0.02484 -0.02485 0.58927 D32 1.68237 -0.00042 -0.00338 -0.03539 -0.03879 1.64358 D33 -1.38883 -0.00044 0.00085 -0.03462 -0.03374 -1.42258 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.066874 0.001800 NO RMS Displacement 0.020604 0.001200 NO Predicted change in Energy=-1.325698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732784 0.049400 1.257906 2 6 0 0.732784 -0.049400 1.257906 3 6 0 1.427839 0.026366 0.112407 4 6 0 0.725759 0.261631 -1.206543 5 6 0 -0.725759 -0.261631 -1.206543 6 6 0 -1.427839 -0.026366 0.112407 7 1 0 -1.244578 0.165225 2.210718 8 1 0 1.244578 -0.165225 2.210718 9 1 0 2.515504 -0.008433 0.118548 10 1 0 0.732927 1.343962 -1.415899 11 1 0 -1.285262 0.201005 -2.027483 12 1 0 -2.515504 0.008433 0.118548 13 1 0 -0.732927 -1.343962 -1.415899 14 1 0 1.285262 -0.201005 -2.027483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468894 0.000000 3 C 2.445606 1.342017 0.000000 4 C 2.871568 2.484009 1.512579 0.000000 5 C 2.484009 2.871568 2.541762 1.542955 0.000000 6 C 1.342017 2.445606 2.856165 2.541762 1.512579 7 H 1.087750 2.205419 3.400589 3.945782 3.482679 8 H 2.205419 1.087750 2.114995 3.482679 3.945782 9 H 3.442797 2.116106 1.088239 2.243209 3.510806 10 H 3.312617 3.015077 2.134170 1.102416 2.179340 11 H 3.334966 3.863806 3.459848 2.172976 1.095910 12 H 2.116106 3.442797 3.943388 3.510806 2.243209 13 H 3.015077 3.312617 2.980340 2.179340 1.102416 14 H 3.863806 3.334966 2.156653 1.095910 2.172976 6 7 8 9 10 6 C 0.000000 7 H 2.114995 0.000000 8 H 3.400589 2.510994 0.000000 9 H 3.943388 4.306454 2.452960 0.000000 10 H 2.980340 4.295614 3.961286 2.713131 0.000000 11 H 2.156653 4.238548 4.949401 4.369798 2.398640 12 H 1.088239 2.452960 4.306454 5.031036 3.832814 13 H 2.134170 3.961286 4.295614 3.832814 3.061644 14 H 3.459848 4.949401 4.238548 2.481134 1.751009 11 12 13 14 11 H 0.000000 12 H 2.481134 0.000000 13 H 1.751009 2.713131 0.000000 14 H 2.601770 4.369798 2.398640 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731482 -0.065932 1.263883 2 6 0 -0.731482 0.065932 1.263883 3 6 0 -1.428070 0.005880 0.118384 4 6 0 -0.731482 -0.245177 -1.200566 5 6 0 0.731482 0.245177 -1.200566 6 6 0 1.428070 -0.005880 0.118384 7 1 0 1.240530 -0.193284 2.216696 8 1 0 -1.240530 0.193284 2.216696 9 1 0 -2.514672 0.065228 0.124525 10 1 0 -0.763085 -1.327071 -1.409922 11 1 0 1.280396 -0.229973 -2.021506 12 1 0 2.514672 -0.065228 0.124525 13 1 0 0.763085 1.327071 -1.409922 14 1 0 -1.280396 0.229973 -2.021506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415541 5.0269931 2.6531203 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2660914027 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.62D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006279 Ang= 0.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418801531 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001294093 -0.000154659 0.000603948 2 6 -0.001294093 0.000154659 0.000603948 3 6 0.000307588 0.000332637 -0.000968358 4 6 -0.000149113 -0.000583263 0.000495876 5 6 0.000149113 0.000583263 0.000495876 6 6 -0.000307588 -0.000332637 -0.000968358 7 1 0.000043902 0.000121968 -0.000013212 8 1 -0.000043902 -0.000121968 -0.000013212 9 1 -0.000146323 -0.000310981 -0.000001655 10 1 -0.000388365 0.000622484 0.000336144 11 1 -0.000190685 0.000144757 -0.000452742 12 1 0.000146323 0.000310981 -0.000001655 13 1 0.000388365 -0.000622484 0.000336144 14 1 0.000190685 -0.000144757 -0.000452742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294093 RMS 0.000481236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039619 RMS 0.000248057 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=-1.33D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4380D-01 Trust test= 1.44D+00 RLast= 1.81D-01 DXMaxT set to 5.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01476 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09302 0.09441 0.09774 0.12119 Eigenvalues --- 0.15935 0.15951 0.15998 0.16179 0.20718 Eigenvalues --- 0.21131 0.21999 0.28051 0.30997 0.31655 Eigenvalues --- 0.32380 0.32863 0.32885 0.34527 0.35149 Eigenvalues --- 0.35156 0.35183 0.35218 0.37902 0.53724 Eigenvalues --- 0.55698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54788692D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85518 -0.85518 Iteration 1 RMS(Cart)= 0.03196284 RMS(Int)= 0.00056202 Iteration 2 RMS(Cart)= 0.00063450 RMS(Int)= 0.00018110 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018110 ClnCor: largest displacement from symmetrization is 4.57D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77581 -0.00104 -0.00363 -0.00069 -0.00416 2.77164 R2 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R3 2.05555 -0.00002 0.00030 -0.00019 0.00011 2.05565 R4 2.53605 0.00066 0.00184 0.00104 0.00297 2.53901 R5 2.05555 -0.00002 0.00030 -0.00019 0.00011 2.05565 R6 2.85836 -0.00040 0.00231 -0.00237 -0.00013 2.85823 R7 2.05647 -0.00014 -0.00062 0.00002 -0.00060 2.05588 R8 2.91576 -0.00049 -0.00467 -0.00041 -0.00526 2.91051 R9 2.08326 0.00054 -0.00248 0.00298 0.00049 2.08376 R10 2.07097 0.00050 -0.00131 0.00152 0.00021 2.07118 R11 2.85836 -0.00040 0.00231 -0.00237 -0.00013 2.85823 R12 2.07097 0.00050 -0.00131 0.00152 0.00021 2.07118 R13 2.08326 0.00054 -0.00248 0.00298 0.00049 2.08376 R14 2.05647 -0.00014 -0.00062 0.00002 -0.00060 2.05588 A1 2.10941 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A2 2.06758 -0.00001 0.00538 -0.00074 0.00473 2.07231 A3 2.10599 0.00006 -0.00459 0.00163 -0.00287 2.10312 A4 2.10941 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A5 2.06758 -0.00001 0.00538 -0.00074 0.00473 2.07231 A6 2.10599 0.00006 -0.00459 0.00163 -0.00287 2.10312 A7 2.10910 -0.00003 -0.00337 -0.00346 -0.00723 2.10187 A8 2.10717 -0.00003 -0.00666 0.00360 -0.00286 2.10431 A9 2.06441 0.00007 0.00977 0.00009 0.01005 2.07446 A10 1.96482 0.00004 -0.00604 -0.00397 -0.01076 1.95406 A11 1.89155 0.00004 -0.00058 -0.00020 -0.00065 1.89091 A12 1.92898 0.00000 0.00543 0.00087 0.00653 1.93551 A13 1.91672 -0.00017 -0.00127 -0.00168 -0.00287 1.91385 A14 1.91465 -0.00007 -0.00105 0.00309 0.00234 1.91699 A15 1.84303 0.00017 0.00418 0.00223 0.00631 1.84934 A16 1.96482 0.00004 -0.00604 -0.00397 -0.01076 1.95406 A17 1.91465 -0.00007 -0.00105 0.00309 0.00234 1.91699 A18 1.91672 -0.00017 -0.00127 -0.00168 -0.00287 1.91385 A19 1.92898 0.00000 0.00543 0.00087 0.00653 1.93551 A20 1.89155 0.00004 -0.00058 -0.00020 -0.00065 1.89091 A21 1.84303 0.00017 0.00418 0.00223 0.00631 1.84934 A22 2.10910 -0.00003 -0.00337 -0.00346 -0.00723 2.10187 A23 2.10717 -0.00003 -0.00666 0.00360 -0.00286 2.10431 A24 2.06441 0.00007 0.00977 0.00009 0.01005 2.07446 D1 0.21280 0.00007 0.00209 0.02000 0.02201 0.23481 D2 -2.95024 0.00008 0.00725 0.01339 0.02061 -2.92963 D3 -2.95024 0.00008 0.00725 0.01339 0.02061 -2.92963 D4 0.16991 0.00009 0.01240 0.00679 0.01922 0.18912 D5 0.03572 -0.00006 0.00818 -0.00724 0.00093 0.03664 D6 3.10002 0.00003 0.00442 -0.00385 0.00064 3.10067 D7 -3.08395 -0.00007 0.00275 -0.00046 0.00225 -3.08170 D8 -0.01965 0.00002 -0.00100 0.00293 0.00197 -0.01768 D9 0.03572 -0.00006 0.00818 -0.00724 0.00093 0.03664 D10 3.10002 0.00003 0.00442 -0.00385 0.00064 3.10067 D11 -3.08395 -0.00007 0.00275 -0.00046 0.00225 -3.08170 D12 -0.01965 0.00002 -0.00100 0.00293 0.00197 -0.01768 D13 -0.48001 -0.00007 -0.02722 -0.01528 -0.04239 -0.52240 D14 1.64358 -0.00023 -0.03317 -0.02011 -0.05330 1.59028 D15 -2.62776 0.00000 -0.02556 -0.01708 -0.04250 -2.67026 D16 2.73702 -0.00014 -0.02290 -0.01874 -0.04157 2.69545 D17 -1.42258 -0.00031 -0.02886 -0.02357 -0.05248 -1.47506 D18 0.58927 -0.00008 -0.02125 -0.02055 -0.04168 0.54759 D19 0.67036 0.00012 0.03462 0.02647 0.06105 0.73141 D20 2.82609 0.00010 0.03661 0.02706 0.06361 2.88970 D21 -1.43888 0.00016 0.04033 0.03056 0.07092 -1.36795 D22 -1.43888 0.00016 0.04033 0.03056 0.07092 -1.36795 D23 0.71685 0.00014 0.04232 0.03115 0.07349 0.79034 D24 2.73507 0.00021 0.04604 0.03465 0.08080 2.81587 D25 2.82609 0.00010 0.03661 0.02706 0.06361 2.88970 D26 -1.30136 0.00008 0.03860 0.02766 0.06618 -1.23519 D27 0.71685 0.00014 0.04232 0.03115 0.07349 0.79034 D28 -0.48001 -0.00007 -0.02722 -0.01528 -0.04239 -0.52240 D29 2.73702 -0.00014 -0.02290 -0.01874 -0.04157 2.69545 D30 -2.62776 0.00000 -0.02556 -0.01708 -0.04250 -2.67026 D31 0.58927 -0.00008 -0.02125 -0.02055 -0.04168 0.54759 D32 1.64358 -0.00023 -0.03317 -0.02011 -0.05330 1.59028 D33 -1.42258 -0.00031 -0.02886 -0.02357 -0.05248 -1.47506 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.105200 0.001800 NO RMS Displacement 0.032086 0.001200 NO Predicted change in Energy=-9.237404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730666 0.062633 1.252143 2 6 0 0.730666 -0.062633 1.252143 3 6 0 1.426723 0.013446 0.105432 4 6 0 0.718337 0.277534 -1.204579 5 6 0 -0.718337 -0.277534 -1.204579 6 6 0 -1.426723 -0.013446 0.105432 7 1 0 -1.244032 0.197032 2.201729 8 1 0 1.244032 -0.197032 2.201729 9 1 0 2.513213 -0.041854 0.113001 10 1 0 0.695021 1.367032 -1.372952 11 1 0 -1.280411 0.145336 -2.045121 12 1 0 -2.513213 0.041854 0.113001 13 1 0 -0.695021 -1.367032 -1.372952 14 1 0 1.280411 -0.145336 -2.045121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466691 0.000000 3 C 2.443704 1.343588 0.000000 4 C 2.860293 2.480191 1.512509 0.000000 5 C 2.480191 2.860293 2.530233 1.540173 0.000000 6 C 1.343588 2.443704 2.853572 2.530233 1.512509 7 H 1.087806 2.206484 3.400160 3.931959 3.479152 8 H 2.206484 1.087806 2.114742 3.479152 3.931959 9 H 3.439667 2.115549 1.087923 2.249356 3.497782 10 H 3.259626 2.989370 2.133824 1.102678 2.174978 11 H 3.343801 3.867768 3.459891 2.172322 1.096019 12 H 2.115549 3.439667 3.940045 3.497782 2.249356 13 H 2.989370 3.259626 2.931405 2.174978 1.102678 14 H 3.867768 3.343801 2.161365 1.096019 2.172322 6 7 8 9 10 6 C 0.000000 7 H 2.114742 0.000000 8 H 3.400160 2.519077 0.000000 9 H 3.940045 4.305431 2.449017 0.000000 10 H 2.931405 4.231686 3.940311 2.738401 0.000000 11 H 2.161365 4.247320 4.952349 4.368537 2.417992 12 H 1.087923 2.449017 4.305431 5.027123 3.775833 13 H 2.133824 3.940311 4.231686 3.775833 3.067136 14 H 3.459891 4.952349 4.247320 2.487569 1.755492 11 12 13 14 11 H 0.000000 12 H 2.487569 0.000000 13 H 1.755492 2.738401 0.000000 14 H 2.577266 4.368537 2.417992 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727918 -0.089056 1.260568 2 6 0 -0.727918 0.089056 1.260568 3 6 0 -1.426273 0.038238 0.113858 4 6 0 -0.727918 -0.251335 -1.196153 5 6 0 0.727918 0.251335 -1.196153 6 6 0 1.426273 -0.038238 0.113858 7 1 0 1.236079 -0.241960 2.210154 8 1 0 -1.236079 0.241960 2.210154 9 1 0 -2.510048 0.132853 0.121427 10 1 0 -0.744077 -1.340962 -1.364526 11 1 0 1.274307 -0.191616 -2.036695 12 1 0 2.510048 -0.132853 0.121427 13 1 0 0.744077 1.340962 -1.364526 14 1 0 -1.274307 0.191616 -2.036695 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529161 5.0397464 2.6714287 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5268915762 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.008015 Ang= 0.92 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=24192598. 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) = -233.418899659 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000486878 -0.000136214 -0.000196529 2 6 0.000486878 0.000136214 -0.000196529 3 6 -0.000287908 0.000288157 0.000392111 4 6 0.000178686 -0.000854091 0.000411929 5 6 -0.000178686 0.000854091 0.000411929 6 6 0.000287908 -0.000288157 0.000392111 7 1 0.000371867 0.000121335 0.000145621 8 1 -0.000371867 -0.000121335 0.000145621 9 1 -0.000023003 -0.000113208 -0.000464697 10 1 -0.000230613 0.000509500 -0.000131215 11 1 -0.000236191 0.000045706 -0.000157219 12 1 0.000023003 0.000113208 -0.000464697 13 1 0.000230613 -0.000509500 -0.000131215 14 1 0.000236191 -0.000045706 -0.000157219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854091 RMS 0.000335309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527498 RMS 0.000191446 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= -9.81D-05 DEPred=-9.24D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.1455D-01 8.0231D-01 Trust test= 1.06D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01458 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05993 0.09106 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15962 0.15997 0.17830 0.20516 Eigenvalues --- 0.20998 0.21999 0.27902 0.30974 0.31589 Eigenvalues --- 0.32380 0.32885 0.32915 0.35091 0.35149 Eigenvalues --- 0.35183 0.35191 0.35446 0.37446 0.53665 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.68263571D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20153 -0.50012 0.29859 Iteration 1 RMS(Cart)= 0.00252289 RMS(Int)= 0.00004394 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00004354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004354 ClnCor: largest displacement from symmetrization is 2.31D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77164 0.00006 0.00043 -0.00012 0.00026 2.77191 R2 2.53901 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53901 -0.00007 -0.00004 -0.00014 -0.00021 2.53880 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85823 -0.00026 -0.00083 0.00044 -0.00037 2.85785 R7 2.05588 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91051 -0.00016 0.00057 -0.00132 -0.00070 2.90981 R9 2.08376 0.00053 0.00097 0.00042 0.00139 2.08515 R10 2.07118 0.00026 0.00050 -0.00001 0.00049 2.07167 R11 2.85823 -0.00026 -0.00083 0.00044 -0.00037 2.85785 R12 2.07118 0.00026 0.00050 -0.00001 0.00049 2.07167 R13 2.08376 0.00053 0.00097 0.00042 0.00139 2.08515 R14 2.05588 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07231 -0.00038 -0.00093 -0.00131 -0.00225 2.07006 A3 2.10312 0.00043 0.00102 0.00158 0.00259 2.10571 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07231 -0.00038 -0.00093 -0.00131 -0.00225 2.07006 A6 2.10312 0.00043 0.00102 0.00158 0.00259 2.10571 A7 2.10187 0.00002 -0.00028 0.00035 0.00016 2.10203 A8 2.10431 0.00044 0.00175 0.00099 0.00268 2.10699 A9 2.07446 -0.00046 -0.00138 -0.00103 -0.00246 2.07199 A10 1.95406 0.00005 -0.00006 -0.00011 0.00001 1.95407 A11 1.89091 0.00009 0.00007 0.00108 0.00112 1.89203 A12 1.93551 -0.00006 -0.00058 0.00045 -0.00019 1.93532 A13 1.91385 -0.00018 -0.00013 -0.00202 -0.00218 1.91166 A14 1.91699 0.00008 0.00084 0.00045 0.00122 1.91821 A15 1.84934 0.00002 -0.00019 0.00013 -0.00003 1.84931 A16 1.95406 0.00005 -0.00006 -0.00011 0.00001 1.95407 A17 1.91699 0.00008 0.00084 0.00045 0.00122 1.91821 A18 1.91385 -0.00018 -0.00013 -0.00202 -0.00218 1.91166 A19 1.93551 -0.00006 -0.00058 0.00045 -0.00019 1.93532 A20 1.89091 0.00009 0.00007 0.00108 0.00112 1.89203 A21 1.84934 0.00002 -0.00019 0.00013 -0.00003 1.84931 A22 2.10187 0.00002 -0.00028 0.00035 0.00016 2.10203 A23 2.10431 0.00044 0.00175 0.00099 0.00268 2.10699 A24 2.07446 -0.00046 -0.00138 -0.00103 -0.00246 2.07199 D1 0.23481 0.00002 0.00370 -0.00217 0.00156 0.23637 D2 -2.92963 0.00006 0.00162 0.00329 0.00492 -2.92471 D3 -2.92963 0.00006 0.00162 0.00329 0.00492 -2.92471 D4 0.18912 0.00010 -0.00046 0.00875 0.00828 0.19740 D5 0.03664 -0.00003 -0.00267 0.00153 -0.00113 0.03551 D6 3.10067 0.00001 -0.00141 0.00615 0.00473 3.10540 D7 -3.08170 -0.00006 -0.00051 -0.00399 -0.00450 -3.08620 D8 -0.01768 -0.00002 0.00075 0.00063 0.00136 -0.01631 D9 0.03664 -0.00003 -0.00267 0.00153 -0.00113 0.03551 D10 3.10067 0.00001 -0.00141 0.00615 0.00473 3.10540 D11 -3.08170 -0.00006 -0.00051 -0.00399 -0.00450 -3.08620 D12 -0.01768 -0.00002 0.00075 0.00063 0.00136 -0.01631 D13 -0.52240 0.00006 0.00096 -0.00066 0.00028 -0.52212 D14 1.59028 -0.00008 0.00084 -0.00254 -0.00168 1.58859 D15 -2.67026 -0.00004 0.00036 -0.00150 -0.00117 -2.67143 D16 2.69545 -0.00003 -0.00038 -0.00529 -0.00569 2.68976 D17 -1.47506 -0.00017 -0.00050 -0.00717 -0.00765 -1.48271 D18 0.54759 -0.00013 -0.00098 -0.00613 -0.00714 0.54045 D19 0.73141 -0.00004 0.00021 -0.00009 0.00014 0.73155 D20 2.88970 -0.00002 0.00004 0.00074 0.00079 2.89050 D21 -1.36795 -0.00005 0.00021 -0.00001 0.00020 -1.36776 D22 -1.36795 -0.00005 0.00021 -0.00001 0.00020 -1.36776 D23 0.79034 -0.00004 0.00003 0.00082 0.00085 0.79119 D24 2.81587 -0.00007 0.00021 0.00007 0.00025 2.81612 D25 2.88970 -0.00002 0.00004 0.00074 0.00079 2.89050 D26 -1.23519 0.00000 -0.00014 0.00157 0.00144 -1.23374 D27 0.79034 -0.00004 0.00003 0.00082 0.00085 0.79119 D28 -0.52240 0.00006 0.00096 -0.00066 0.00028 -0.52212 D29 2.69545 -0.00003 -0.00038 -0.00529 -0.00569 2.68976 D30 -2.67026 -0.00004 0.00036 -0.00150 -0.00117 -2.67143 D31 0.54759 -0.00013 -0.00098 -0.00613 -0.00714 0.54045 D32 1.59028 -0.00008 0.00084 -0.00254 -0.00168 1.58859 D33 -1.47506 -0.00017 -0.00050 -0.00717 -0.00765 -1.48271 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007319 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-7.143666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730748 0.062493 1.252502 2 6 0 0.730748 -0.062493 1.252502 3 6 0 1.426493 0.014661 0.105806 4 6 0 0.717906 0.278136 -1.203992 5 6 0 -0.717906 -0.278136 -1.203992 6 6 0 -1.426493 -0.014661 0.105806 7 1 0 -1.241635 0.200633 2.202843 8 1 0 1.241635 -0.200633 2.202843 9 1 0 2.512775 -0.044503 0.109766 10 1 0 0.691148 1.368280 -1.372478 11 1 0 -1.281364 0.143046 -2.044794 12 1 0 -2.512775 0.044503 0.109766 13 1 0 -0.691148 -1.368280 -1.372478 14 1 0 1.281364 -0.143046 -2.044794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466830 0.000000 3 C 2.443540 1.343475 0.000000 4 C 2.859976 2.480032 1.512312 0.000000 5 C 2.480032 2.859976 2.529772 1.539804 0.000000 6 C 1.343475 2.443540 2.853136 2.529772 1.512312 7 H 1.087766 2.205148 3.398684 3.930945 3.479947 8 H 2.205148 1.087766 2.116149 3.479947 3.930945 9 H 3.440601 2.117024 1.087899 2.247579 3.495404 10 H 3.258433 2.989850 2.135027 1.103411 2.173593 11 H 3.343925 3.868204 3.460355 2.173080 1.096279 12 H 2.117024 3.440601 3.939383 3.495404 2.247579 13 H 2.989850 3.258433 2.929548 2.173593 1.103411 14 H 3.868204 3.343925 2.161253 1.096279 2.173080 6 7 8 9 10 6 C 0.000000 7 H 2.116149 0.000000 8 H 3.398684 2.515481 0.000000 9 H 3.939383 4.305422 2.453801 0.000000 10 H 2.929548 4.228707 3.943024 2.740681 0.000000 11 H 2.161253 4.248213 4.952379 4.367241 2.417438 12 H 1.087899 2.453801 4.305422 5.026338 3.770219 13 H 2.135027 3.943024 4.228707 3.770219 3.065860 14 H 3.460355 4.952379 4.248213 2.483589 1.756266 11 12 13 14 11 H 0.000000 12 H 2.483589 0.000000 13 H 1.756266 2.740681 0.000000 14 H 2.578648 4.367241 2.417438 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727875 -0.089979 1.260628 2 6 0 -0.727875 0.089979 1.260628 3 6 0 -1.426033 0.039091 0.113932 4 6 0 -0.727875 -0.250892 -1.195866 5 6 0 0.727875 0.250892 -1.195866 6 6 0 1.426033 -0.039091 0.113932 7 1 0 1.233195 -0.247267 2.210968 8 1 0 -1.233195 0.247267 2.210968 9 1 0 -2.509315 0.139137 0.117892 10 1 0 -0.742205 -1.341270 -1.364353 11 1 0 1.275065 -0.191218 -2.036669 12 1 0 2.509315 -0.139137 0.117892 13 1 0 0.742205 1.341270 -1.364353 14 1 0 -1.275065 0.191218 -2.036669 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545705 5.0394572 2.6722085 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5390083317 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 9.99D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000534 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418911216 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000295275 0.000111353 -0.000158694 2 6 0.000295275 -0.000111353 -0.000158694 3 6 -0.000106285 0.000026922 0.000183583 4 6 -0.000007597 -0.000041171 0.000107126 5 6 0.000007597 0.000041171 0.000107126 6 6 0.000106285 -0.000026922 0.000183583 7 1 0.000108602 0.000017030 0.000050515 8 1 -0.000108602 -0.000017030 0.000050515 9 1 -0.000004723 0.000011443 -0.000146583 10 1 0.000006250 0.000134239 -0.000016238 11 1 -0.000078996 0.000010418 -0.000019709 12 1 0.000004723 -0.000011443 -0.000146583 13 1 -0.000006250 -0.000134239 -0.000016238 14 1 0.000078996 -0.000010418 -0.000019709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295275 RMS 0.000108025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149148 RMS 0.000063465 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.16D-05 DEPred=-7.14D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3493D+00 7.2180D-02 Trust test= 1.62D+00 RLast= 2.41D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04208 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09670 0.12029 Eigenvalues --- 0.12799 0.15956 0.15979 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28075 0.30974 0.31618 Eigenvalues --- 0.32380 0.32395 0.32885 0.33333 0.35149 Eigenvalues --- 0.35149 0.35183 0.35220 0.37308 0.53664 Eigenvalues --- 0.56029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.07128481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12597 0.02990 -0.33383 0.17796 Iteration 1 RMS(Cart)= 0.00224047 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002047 ClnCor: largest displacement from symmetrization is 6.89D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77191 0.00014 0.00014 0.00036 0.00048 2.77239 R2 2.53880 -0.00012 0.00005 -0.00027 -0.00023 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53880 -0.00012 0.00005 -0.00027 -0.00023 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85785 -0.00009 -0.00055 0.00029 -0.00024 2.85761 R7 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R8 2.90981 0.00004 0.00006 -0.00020 -0.00012 2.90969 R9 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R10 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R11 2.85785 -0.00009 -0.00055 0.00029 -0.00024 2.85761 R12 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08515 0.00013 0.00077 -0.00022 0.00054 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A2 2.07006 -0.00012 -0.00067 -0.00026 -0.00093 2.06913 A3 2.10571 0.00013 0.00083 0.00041 0.00124 2.10695 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07006 -0.00012 -0.00067 -0.00026 -0.00093 2.06913 A6 2.10571 0.00013 0.00083 0.00041 0.00124 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10699 0.00015 0.00128 0.00016 0.00141 2.10840 A9 2.07199 -0.00015 -0.00078 -0.00016 -0.00096 2.07104 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A11 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A12 1.93532 -0.00005 -0.00014 -0.00022 -0.00038 1.93494 A13 1.91166 0.00002 -0.00046 0.00052 0.00005 1.91171 A14 1.91821 0.00003 0.00074 -0.00017 0.00053 1.91874 A15 1.84931 -0.00001 0.00011 -0.00002 0.00011 1.84941 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91821 0.00003 0.00074 -0.00017 0.00053 1.91874 A18 1.91166 0.00002 -0.00046 0.00052 0.00005 1.91171 A19 1.93532 -0.00005 -0.00014 -0.00022 -0.00038 1.93494 A20 1.89203 0.00001 0.00016 0.00028 0.00043 1.89246 A21 1.84931 -0.00001 0.00011 -0.00002 0.00011 1.84941 A22 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A23 2.10699 0.00015 0.00128 0.00016 0.00141 2.10840 A24 2.07199 -0.00015 -0.00078 -0.00016 -0.00096 2.07104 D1 0.23637 0.00007 0.00319 0.00061 0.00382 0.24019 D2 -2.92471 0.00004 0.00232 0.00084 0.00317 -2.92154 D3 -2.92471 0.00004 0.00232 0.00084 0.00317 -2.92154 D4 0.19740 0.00001 0.00146 0.00107 0.00252 0.19993 D5 0.03551 -0.00003 -0.00170 -0.00004 -0.00174 0.03377 D6 3.10540 -0.00003 -0.00022 0.00001 -0.00022 3.10518 D7 -3.08620 0.00000 -0.00079 -0.00027 -0.00105 -3.08725 D8 -0.01631 0.00000 0.00069 -0.00022 0.00047 -0.01585 D9 0.03551 -0.00003 -0.00170 -0.00004 -0.00174 0.03377 D10 3.10540 -0.00003 -0.00022 0.00001 -0.00022 3.10518 D11 -3.08620 0.00000 -0.00079 -0.00027 -0.00105 -3.08725 D12 -0.01631 0.00000 0.00069 -0.00022 0.00047 -0.01585 D13 -0.52212 -0.00001 -0.00091 -0.00100 -0.00192 -0.52404 D14 1.58859 0.00001 -0.00162 -0.00039 -0.00200 1.58659 D15 -2.67143 -0.00002 -0.00145 -0.00036 -0.00183 -2.67326 D16 2.68976 -0.00002 -0.00243 -0.00107 -0.00350 2.68626 D17 -1.48271 0.00000 -0.00314 -0.00045 -0.00358 -1.48630 D18 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D19 0.73155 0.00005 0.00233 0.00138 0.00372 0.73527 D20 2.89050 0.00001 0.00240 0.00072 0.00313 2.89363 D21 -1.36776 0.00003 0.00269 0.00090 0.00359 -1.36416 D22 -1.36776 0.00003 0.00269 0.00090 0.00359 -1.36416 D23 0.79119 -0.00001 0.00275 0.00025 0.00300 0.79419 D24 2.81612 0.00001 0.00304 0.00043 0.00346 2.81958 D25 2.89050 0.00001 0.00240 0.00072 0.00313 2.89363 D26 -1.23374 -0.00003 0.00246 0.00007 0.00254 -1.23120 D27 0.79119 -0.00001 0.00275 0.00025 0.00300 0.79419 D28 -0.52212 -0.00001 -0.00091 -0.00100 -0.00192 -0.52404 D29 2.68976 -0.00002 -0.00243 -0.00107 -0.00350 2.68626 D30 -2.67143 -0.00002 -0.00145 -0.00036 -0.00183 -2.67326 D31 0.54045 -0.00003 -0.00297 -0.00043 -0.00341 0.53704 D32 1.58859 0.00001 -0.00162 -0.00039 -0.00200 1.58659 D33 -1.48271 0.00000 -0.00314 -0.00045 -0.00358 -1.48630 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-1.687272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730764 0.063776 1.252154 2 6 0 0.730764 -0.063776 1.252154 3 6 0 1.426406 0.014399 0.105608 4 6 0 0.717392 0.279373 -1.203508 5 6 0 -0.717392 -0.279373 -1.203508 6 6 0 -1.426406 -0.014399 0.105608 7 1 0 -1.240410 0.203969 2.202852 8 1 0 1.240410 -0.203969 2.202852 9 1 0 2.512591 -0.046262 0.107783 10 1 0 0.688680 1.370025 -1.370259 11 1 0 -1.281713 0.139564 -2.044977 12 1 0 -2.512591 0.046262 0.107783 13 1 0 -0.688680 -1.370025 -1.370259 14 1 0 1.281713 -0.139564 -2.044977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467084 0.000000 3 C 2.443438 1.343353 0.000000 4 C 2.859006 2.479558 1.512183 0.000000 5 C 2.479558 2.859006 2.529024 1.539741 0.000000 6 C 1.343353 2.443438 2.852958 2.529024 1.512183 7 H 1.087759 2.204777 3.397981 3.929627 3.480008 8 H 2.204777 1.087759 2.116769 3.480008 3.929627 9 H 3.441083 2.117734 1.087879 2.246833 3.493797 10 H 3.255482 2.989081 2.135450 1.103700 2.173789 11 H 3.343705 3.868137 3.460432 2.173485 1.096374 12 H 2.117734 3.441083 3.939127 3.493797 2.246833 13 H 2.989081 3.255482 2.927184 2.173789 1.103700 14 H 3.868137 3.343705 2.160939 1.096374 2.173485 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397981 2.514136 0.000000 9 H 3.939127 4.305455 2.456142 0.000000 10 H 2.927184 4.224713 3.943220 2.741738 0.000000 11 H 2.160939 4.248518 4.952087 4.366423 2.419035 12 H 1.087879 2.456142 4.305455 5.026034 3.766311 13 H 2.135450 3.943220 4.224713 3.766311 3.066757 14 H 3.460432 4.952087 4.248518 2.481560 1.756642 11 12 13 14 11 H 0.000000 12 H 2.481560 0.000000 13 H 1.756642 2.741738 0.000000 14 H 2.578578 4.366423 2.419035 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727727 -0.092182 1.260294 2 6 0 -0.727727 0.092182 1.260294 3 6 0 -1.425885 0.041155 0.113748 4 6 0 -0.727727 -0.251226 -1.195368 5 6 0 0.727727 0.251226 -1.195368 6 6 0 1.425885 -0.041155 0.113748 7 1 0 1.231527 -0.252115 2.210992 8 1 0 -1.231527 0.252115 2.210992 9 1 0 -2.508884 0.144064 0.115923 10 1 0 -0.741505 -1.342170 -1.362119 11 1 0 1.275306 -0.189366 -2.036837 12 1 0 2.508884 -0.144064 0.115923 13 1 0 0.741505 1.342170 -1.362119 14 1 0 -1.275306 0.189366 -2.036837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548305 5.0408520 2.6736246 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574251710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000656 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912793 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000092438 0.000002990 -0.000030102 2 6 0.000092438 -0.000002990 -0.000030102 3 6 0.000004918 -0.000023383 0.000053628 4 6 -0.000047439 0.000049879 -0.000044595 5 6 0.000047439 -0.000049879 -0.000044595 6 6 -0.000004918 0.000023383 0.000053628 7 1 0.000007196 0.000002358 0.000004202 8 1 -0.000007196 -0.000002358 0.000004202 9 1 0.000007143 0.000006870 -0.000000281 10 1 0.000001184 -0.000033463 0.000010199 11 1 -0.000005907 -0.000006712 0.000006950 12 1 -0.000007143 -0.000006870 -0.000000281 13 1 -0.000001184 0.000033463 0.000010199 14 1 0.000005907 0.000006712 0.000006950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092438 RMS 0.000031743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070635 RMS 0.000013958 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= -1.58D-06 DEPred=-1.69D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3493D+00 4.7956D-02 Trust test= 9.35D-01 RLast= 1.60D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01976 Eigenvalues --- 0.02230 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05996 0.09004 0.09324 0.09570 0.12025 Eigenvalues --- 0.12314 0.15958 0.15987 0.15998 0.20509 Eigenvalues --- 0.20942 0.21999 0.28056 0.30971 0.31653 Eigenvalues --- 0.32380 0.32885 0.32974 0.33224 0.35147 Eigenvalues --- 0.35149 0.35183 0.35221 0.38191 0.53659 Eigenvalues --- 0.55714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65751616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25630 -0.28675 0.01481 0.05134 -0.03571 Iteration 1 RMS(Cart)= 0.00077738 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000661 ClnCor: largest displacement from symmetrization is 5.54D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77239 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85761 0.00004 0.00005 0.00009 0.00014 2.85775 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90969 -0.00001 -0.00012 -0.00003 -0.00016 2.90953 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 2.85761 0.00004 0.00005 0.00009 0.00014 2.85775 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 2.10695 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 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00013 -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 0.00001 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 1.93494 -0.00001 0.00003 -0.00003 0.00001 1.93494 A13 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84941 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.93494 -0.00001 0.00003 -0.00003 0.00001 1.93494 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84941 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10166 -0.00001 -0.00013 -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 0.00001 0.00010 2.07114 D1 0.24019 0.00000 0.00067 -0.00005 0.00063 0.24081 D2 -2.92154 0.00000 0.00064 0.00001 0.00065 -2.92088 D3 -2.92154 0.00000 0.00064 0.00001 0.00065 -2.92088 D4 0.19993 0.00000 0.00061 0.00006 0.00068 0.20060 D5 0.03377 0.00000 -0.00008 0.00005 -0.00004 0.03374 D6 3.10518 -0.00001 -0.00003 -0.00010 -0.00012 3.10505 D7 -3.08725 0.00000 -0.00005 0.00000 -0.00006 -3.08731 D8 -0.01585 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D9 0.03377 0.00000 -0.00008 0.00005 -0.00004 0.03374 D10 3.10518 -0.00001 -0.00003 -0.00010 -0.00012 3.10505 D11 -3.08725 0.00000 -0.00005 0.00000 -0.00006 -3.08731 D12 -0.01585 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52404 0.00000 -0.00097 -0.00007 -0.00104 -0.52508 D14 1.58659 0.00000 -0.00101 -0.00020 -0.00121 1.58538 D15 -2.67326 -0.00001 -0.00084 -0.00023 -0.00106 -2.67432 D16 2.68626 0.00000 -0.00103 0.00007 -0.00096 2.68530 D17 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53606 D19 0.73527 0.00001 0.00144 0.00011 0.00154 0.73682 D20 2.89363 0.00000 0.00131 0.00017 0.00148 2.89511 D21 -1.36416 0.00001 0.00149 0.00019 0.00168 -1.36248 D22 -1.36416 0.00001 0.00149 0.00019 0.00168 -1.36248 D23 0.79419 0.00000 0.00136 0.00025 0.00161 0.79580 D24 2.81958 0.00000 0.00154 0.00027 0.00182 2.82140 D25 2.89363 0.00000 0.00131 0.00017 0.00148 2.89511 D26 -1.23120 0.00000 0.00118 0.00023 0.00141 -1.22979 D27 0.79419 0.00000 0.00136 0.00025 0.00161 0.79580 D28 -0.52404 0.00000 -0.00097 -0.00007 -0.00104 -0.52508 D29 2.68626 0.00000 -0.00103 0.00007 -0.00096 2.68530 D30 -2.67326 -0.00001 -0.00084 -0.00023 -0.00106 -2.67432 D31 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53606 D32 1.58659 0.00000 -0.00101 -0.00020 -0.00121 1.58538 D33 -1.48630 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 0.002607 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-5.124451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730792 0.064133 1.252002 2 6 0 0.730792 -0.064133 1.252002 3 6 0 1.426426 0.014073 0.105473 4 6 0 0.717190 0.279777 -1.203459 5 6 0 -0.717190 -0.279777 -1.203459 6 6 0 -1.426426 -0.014073 0.105473 7 1 0 -1.240281 0.204890 2.202702 8 1 0 1.240281 -0.204890 2.202702 9 1 0 2.512597 -0.046978 0.107504 10 1 0 0.687765 1.370502 -1.369271 11 1 0 -1.281677 0.138184 -2.045298 12 1 0 -2.512597 0.046978 0.107504 13 1 0 -0.687765 -1.370502 -1.369271 14 1 0 1.281677 -0.138184 -2.045298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443486 1.343336 0.000000 4 C 2.858749 2.479466 1.512256 0.000000 5 C 2.479466 2.858749 2.528783 1.539657 0.000000 6 C 1.343336 2.443486 2.852992 2.528783 1.512256 7 H 1.087760 2.204843 3.397957 3.929279 3.480009 8 H 2.204843 1.087760 2.116829 3.480009 3.929279 9 H 3.441191 2.117782 1.087887 2.246972 3.493472 10 H 3.254225 2.988495 2.135507 1.103649 2.173663 11 H 3.343822 3.868223 3.460497 2.173524 1.096371 12 H 2.117782 3.441191 3.939161 3.493472 2.246972 13 H 2.988495 3.254225 2.926042 2.173663 1.103649 14 H 3.868223 3.343822 2.161007 1.096371 2.173524 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397957 2.514182 0.000000 9 H 3.939161 4.305507 2.456334 0.000000 10 H 2.926042 4.223151 3.942858 2.742285 0.000000 11 H 2.161007 4.248725 4.952118 4.366389 2.419570 12 H 1.087887 2.456334 4.305507 5.026072 3.764956 13 H 2.135507 3.942858 4.223151 3.764956 3.066787 14 H 3.460497 4.952118 4.248725 2.481540 1.756667 11 12 13 14 11 H 0.000000 12 H 2.481540 0.000000 13 H 1.756667 2.742285 0.000000 14 H 2.578209 4.366389 2.419570 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727686 -0.092964 1.260196 2 6 0 -0.727686 0.092964 1.260196 3 6 0 -1.425868 0.042311 0.113667 4 6 0 -0.727686 -0.251214 -1.195265 5 6 0 0.727686 0.251214 -1.195265 6 6 0 1.425868 -0.042311 0.113667 7 1 0 1.231215 -0.253747 2.210896 8 1 0 -1.231215 0.253747 2.210896 9 1 0 -2.508778 0.146241 0.115698 10 1 0 -0.741391 -1.342250 -1.361077 11 1 0 1.275214 -0.188730 -2.037104 12 1 0 2.508778 -0.146241 0.115698 13 1 0 0.741391 1.342250 -1.361077 14 1 0 -1.275214 0.188730 -2.037104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547754 5.0411488 2.6739980 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609272724 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000322 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912811 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016741 -0.000000398 -0.000007854 2 6 0.000016741 0.000000398 -0.000007854 3 6 -0.000000029 0.000001068 0.000016733 4 6 -0.000010853 0.000006517 -0.000018494 5 6 0.000010853 -0.000006517 -0.000018494 6 6 0.000000029 -0.000001068 0.000016733 7 1 0.000002070 -0.000001868 0.000001304 8 1 -0.000002070 0.000001868 0.000001304 9 1 -0.000000426 0.000003541 0.000001276 10 1 0.000002064 -0.000003984 0.000001405 11 1 0.000000716 -0.000001175 0.000005630 12 1 0.000000426 -0.000003541 0.000001276 13 1 -0.000002064 0.000003984 0.000001405 14 1 -0.000000716 0.000001175 0.000005630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018494 RMS 0.000007575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012398 RMS 0.000003238 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= -1.78D-08 DEPred=-5.12D-08 R= 3.48D-01 Trust test= 3.48D-01 RLast= 6.23D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02261 0.02346 0.03815 0.04207 0.05462 Eigenvalues --- 0.06012 0.08881 0.09322 0.09405 0.12022 Eigenvalues --- 0.12118 0.15943 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28048 0.30971 0.31393 Eigenvalues --- 0.32340 0.32380 0.32885 0.33371 0.35043 Eigenvalues --- 0.35149 0.35173 0.35183 0.35490 0.53658 Eigenvalues --- 0.54568 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: 1.07318 -0.08591 0.00926 -0.00375 0.00722 Iteration 1 RMS(Cart)= 0.00021241 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 2.37D-13 for atom 13. 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 2.85775 0.00001 0.00002 0.00003 0.00004 2.85779 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90953 0.00000 0.00003 -0.00001 0.00002 2.90955 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85775 0.00001 0.00002 0.00003 0.00004 2.85779 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 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93494 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 1.93494 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 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24081 0.00000 -0.00017 0.00002 -0.00015 0.24066 D2 -2.92088 0.00000 -0.00016 0.00001 -0.00014 -2.92103 D3 -2.92088 0.00000 -0.00016 0.00001 -0.00014 -2.92103 D4 0.20060 0.00000 -0.00015 0.00001 -0.00014 0.20046 D5 0.03374 0.00000 0.00002 -0.00002 0.00000 0.03373 D6 3.10505 0.00000 -0.00003 0.00003 0.00000 3.10505 D7 -3.08731 0.00000 0.00001 -0.00001 -0.00001 -3.08732 D8 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01600 D9 0.03374 0.00000 0.00002 -0.00002 0.00000 0.03373 D10 3.10505 0.00000 -0.00003 0.00003 0.00000 3.10505 D11 -3.08731 0.00000 0.00001 -0.00001 -0.00001 -3.08732 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01600 D13 -0.52508 0.00000 0.00025 0.00002 0.00027 -0.52481 D14 1.58538 0.00000 0.00033 0.00002 0.00035 1.58573 D15 -2.67432 0.00000 0.00026 0.00002 0.00028 -2.67404 D16 2.68530 0.00000 0.00029 -0.00003 0.00027 2.68557 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53606 0.00000 0.00030 -0.00002 0.00028 0.53634 D19 0.73682 0.00000 -0.00038 -0.00002 -0.00040 0.73642 D20 2.89511 0.00000 -0.00039 -0.00004 -0.00043 2.89467 D21 -1.36248 0.00000 -0.00044 0.00000 -0.00043 -1.36292 D22 -1.36248 0.00000 -0.00044 0.00000 -0.00043 -1.36292 D23 0.79580 0.00000 -0.00045 -0.00001 -0.00047 0.79534 D24 2.82140 0.00000 -0.00050 0.00003 -0.00046 2.82094 D25 2.89511 0.00000 -0.00039 -0.00004 -0.00043 2.89467 D26 -1.22979 0.00000 -0.00041 -0.00005 -0.00047 -1.23026 D27 0.79580 0.00000 -0.00045 -0.00001 -0.00047 0.79534 D28 -0.52508 0.00000 0.00025 0.00002 0.00027 -0.52481 D29 2.68530 0.00000 0.00029 -0.00003 0.00027 2.68557 D30 -2.67432 0.00000 0.00026 0.00002 0.00028 -2.67404 D31 0.53606 0.00000 0.00030 -0.00002 0.00028 0.53634 D32 1.58538 0.00000 0.00033 0.00002 0.00035 1.58573 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 0.000697 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.784196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5485 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5485 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.808 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9051 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4325 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8642 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.532 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9449 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9695 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9051 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9449 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.532 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8642 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4325 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9695 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4048 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.808 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7976 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3544 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3544 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4937 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9329 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.89 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9165 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9329 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9064 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.89 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9165 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0849 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8357 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2271 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8565 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7142 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2165 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8773 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0646 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0646 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5962 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6543 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8773 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4618 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5962 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0849 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8565 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2271 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7142 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8357 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730792 0.064133 1.252002 2 6 0 0.730792 -0.064133 1.252002 3 6 0 1.426426 0.014073 0.105473 4 6 0 0.717190 0.279777 -1.203459 5 6 0 -0.717190 -0.279777 -1.203459 6 6 0 -1.426426 -0.014073 0.105473 7 1 0 -1.240281 0.204890 2.202702 8 1 0 1.240281 -0.204890 2.202702 9 1 0 2.512597 -0.046978 0.107504 10 1 0 0.687765 1.370502 -1.369271 11 1 0 -1.281677 0.138184 -2.045298 12 1 0 -2.512597 0.046978 0.107504 13 1 0 -0.687765 -1.370502 -1.369271 14 1 0 1.281677 -0.138184 -2.045298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443486 1.343336 0.000000 4 C 2.858749 2.479466 1.512256 0.000000 5 C 2.479466 2.858749 2.528783 1.539657 0.000000 6 C 1.343336 2.443486 2.852992 2.528783 1.512256 7 H 1.087760 2.204843 3.397957 3.929279 3.480009 8 H 2.204843 1.087760 2.116829 3.480009 3.929279 9 H 3.441191 2.117782 1.087887 2.246972 3.493472 10 H 3.254225 2.988495 2.135507 1.103649 2.173663 11 H 3.343822 3.868223 3.460497 2.173524 1.096371 12 H 2.117782 3.441191 3.939161 3.493472 2.246972 13 H 2.988495 3.254225 2.926042 2.173663 1.103649 14 H 3.868223 3.343822 2.161007 1.096371 2.173524 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397957 2.514182 0.000000 9 H 3.939161 4.305507 2.456334 0.000000 10 H 2.926042 4.223151 3.942858 2.742285 0.000000 11 H 2.161007 4.248725 4.952118 4.366389 2.419570 12 H 1.087887 2.456334 4.305507 5.026072 3.764956 13 H 2.135507 3.942858 4.223151 3.764956 3.066787 14 H 3.460497 4.952118 4.248725 2.481540 1.756667 11 12 13 14 11 H 0.000000 12 H 2.481540 0.000000 13 H 1.756667 2.742285 0.000000 14 H 2.578209 4.366389 2.419570 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727686 -0.092964 1.260196 2 6 0 -0.727686 0.092964 1.260196 3 6 0 -1.425868 0.042311 0.113667 4 6 0 -0.727686 -0.251214 -1.195265 5 6 0 0.727686 0.251214 -1.195265 6 6 0 1.425868 -0.042311 0.113667 7 1 0 1.231215 -0.253747 2.210896 8 1 0 -1.231215 0.253747 2.210896 9 1 0 -2.508778 0.146241 0.115698 10 1 0 -0.741391 -1.342250 -1.361077 11 1 0 1.275214 -0.188730 -2.037104 12 1 0 2.508778 -0.146241 0.115698 13 1 0 0.741391 1.342250 -1.361077 14 1 0 -1.275214 0.188730 -2.037104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547754 5.0411488 2.6739980 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) 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 -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26987 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48238 0.48783 0.53097 0.55217 0.58233 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 0.96499 Alpha virt. eigenvalues -- 1.06331 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34535 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70371 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18140 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38948 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55996 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 4.38661 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826545 0.435980 -0.032211 -0.027371 -0.035436 0.665112 2 C 0.435980 4.826545 0.665112 -0.035436 -0.027371 -0.032211 3 C -0.032211 0.665112 4.934236 0.371965 -0.028050 -0.039850 4 C -0.027371 -0.035436 0.371965 5.031060 0.372944 -0.028050 5 C -0.035436 -0.027371 -0.028050 0.372944 5.031060 0.371965 6 C 0.665112 -0.032211 -0.039850 -0.028050 0.371965 4.934236 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051528 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041262 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032909 0.364905 -0.029603 12 H -0.035830 0.005068 0.000278 0.003777 -0.051528 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041262 14 H 0.000777 0.003142 -0.029603 0.364905 -0.032909 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041262 0.003799 0.000278 4 C -0.000093 0.006482 -0.051528 0.359874 -0.032909 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364905 -0.051528 6 C -0.050021 0.005827 0.000278 0.001472 -0.029603 0.361438 7 H 0.614978 -0.005102 -0.000167 0.000007 -0.000148 -0.008025 8 H -0.005102 0.614978 -0.008025 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008025 0.600690 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006979 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006979 0.599608 -0.004162 12 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 0.600690 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029603 4 C -0.036899 0.364905 5 C 0.359874 -0.032909 6 C -0.041262 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006979 14 H -0.006979 0.599608 Mulliken charges: 1 1 C -0.115918 2 C -0.115918 3 C -0.123130 4 C -0.298720 5 C -0.298720 6 C -0.123130 7 H 0.122730 8 H 0.122730 9 H 0.126012 10 H 0.149502 11 H 0.139524 12 H 0.126012 13 H 0.149502 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006812 2 C 0.006812 3 C 0.002881 4 C -0.009693 5 C -0.009693 6 C 0.002881 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5577 YY= -38.5692 ZZ= -34.2387 XY= -0.3395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2308 YY= -2.7806 ZZ= 1.5498 XY= -0.3395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8050 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1961 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6791 XYZ= -0.6294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1443 YYYY= -60.7862 ZZZZ= -305.8894 XXXY= -5.5869 XXXZ= 0.0000 YYYX= -0.3465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2161 XXZZ= -101.9984 YYZZ= -65.3262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5679 N-N= 2.185609272724D+02 E-N=-9.769112937860D+02 KE= 2.310703016891D+02 Symmetry A KE= 1.181161572927D+02 Symmetry B KE= 1.129541443964D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C6H8|MAS314|10-Dec -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-0.7307918222,0.0641328482,1.252002 1816|C,0.7307918222,-0.0641328482,1.2520021816|C,1.4264264153,0.014073 4551,0.1054730762|C,0.7171895712,0.2797768034,-1.203459445|C,-0.717189 5712,-0.2797768034,-1.203459445|C,-1.4264264153,-0.0140734551,0.105473 0762|H,-1.2402812566,0.2048899939,2.2027019905|H,1.2402812566,-0.20488 99939,2.2027019905|H,2.5125971063,-0.046978035,0.1075043579|H,0.687764 7339,1.3705017573,-1.3692713478|H,-1.281676839,0.1381844722,-2.0452978 133|H,-2.5125971063,0.046978035,0.1075043579|H,-0.6877647339,-1.370501 7573,-1.3692713478|H,1.281676839,-0.1381844722,-2.0452978133||Version= EM64W-G09RevD.01|State=1-A|HF=-233.4189128|RMSD=2.617e-009|RMSF=7.575e -006|Dipole=0.,0.,-0.148515|Quadrupole=0.9303597,-2.0826074,1.1522477, -0.1338782,0.,0.|PG=C02 [X(C6H8)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:38:33 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7307918222,0.0641328482,1.2520021816 C,0,0.7307918222,-0.0641328482,1.2520021816 C,0,1.4264264153,0.0140734551,0.1054730762 C,0,0.7171895712,0.2797768034,-1.203459445 C,0,-0.7171895712,-0.2797768034,-1.203459445 C,0,-1.4264264153,-0.0140734551,0.1054730762 H,0,-1.2402812566,0.2048899939,2.2027019905 H,0,1.2402812566,-0.2048899939,2.2027019905 H,0,2.5125971063,-0.046978035,0.1075043579 H,0,0.6877647339,1.3705017573,-1.3692713478 H,0,-1.281676839,0.1381844722,-2.0452978133 H,0,-2.5125971063,0.046978035,0.1075043579 H,0,-0.6877647339,-1.3705017573,-1.3692713478 H,0,1.281676839,-0.1381844722,-2.0452978133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5485 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7262 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5485 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7262 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4048 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.808 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6677 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9051 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4325 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8642 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.532 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9449 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9695 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9051 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9449 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.532 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8642 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4325 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9695 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4048 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.808 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6677 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7976 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3544 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3544 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4937 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9329 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9064 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.89 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9165 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9329 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9064 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.89 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.9165 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0849 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8357 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2271 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8565 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.2229 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7142 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2165 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8773 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0646 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0646 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5962 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.6543 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8773 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4618 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5962 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0849 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8565 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2271 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7142 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8357 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2229 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730792 0.064133 1.252002 2 6 0 0.730792 -0.064133 1.252002 3 6 0 1.426426 0.014073 0.105473 4 6 0 0.717190 0.279777 -1.203459 5 6 0 -0.717190 -0.279777 -1.203459 6 6 0 -1.426426 -0.014073 0.105473 7 1 0 -1.240281 0.204890 2.202702 8 1 0 1.240281 -0.204890 2.202702 9 1 0 2.512597 -0.046978 0.107504 10 1 0 0.687765 1.370502 -1.369271 11 1 0 -1.281677 0.138184 -2.045298 12 1 0 -2.512597 0.046978 0.107504 13 1 0 -0.687765 -1.370502 -1.369271 14 1 0 1.281677 -0.138184 -2.045298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467201 0.000000 3 C 2.443486 1.343336 0.000000 4 C 2.858749 2.479466 1.512256 0.000000 5 C 2.479466 2.858749 2.528783 1.539657 0.000000 6 C 1.343336 2.443486 2.852992 2.528783 1.512256 7 H 1.087760 2.204843 3.397957 3.929279 3.480009 8 H 2.204843 1.087760 2.116829 3.480009 3.929279 9 H 3.441191 2.117782 1.087887 2.246972 3.493472 10 H 3.254225 2.988495 2.135507 1.103649 2.173663 11 H 3.343822 3.868223 3.460497 2.173524 1.096371 12 H 2.117782 3.441191 3.939161 3.493472 2.246972 13 H 2.988495 3.254225 2.926042 2.173663 1.103649 14 H 3.868223 3.343822 2.161007 1.096371 2.173524 6 7 8 9 10 6 C 0.000000 7 H 2.116829 0.000000 8 H 3.397957 2.514182 0.000000 9 H 3.939161 4.305507 2.456334 0.000000 10 H 2.926042 4.223151 3.942858 2.742285 0.000000 11 H 2.161007 4.248725 4.952118 4.366389 2.419570 12 H 1.087887 2.456334 4.305507 5.026072 3.764956 13 H 2.135507 3.942858 4.223151 3.764956 3.066787 14 H 3.460497 4.952118 4.248725 2.481540 1.756667 11 12 13 14 11 H 0.000000 12 H 2.481540 0.000000 13 H 1.756667 2.742285 0.000000 14 H 2.578209 4.366389 2.419570 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727686 -0.092964 1.260196 2 6 0 -0.727686 0.092964 1.260196 3 6 0 -1.425868 0.042311 0.113667 4 6 0 -0.727686 -0.251214 -1.195265 5 6 0 0.727686 0.251214 -1.195265 6 6 0 1.425868 -0.042311 0.113667 7 1 0 1.231215 -0.253747 2.210896 8 1 0 -1.231215 0.253747 2.210896 9 1 0 -2.508778 0.146241 0.115698 10 1 0 -0.741391 -1.342250 -1.361077 11 1 0 1.275214 -0.188730 -2.037104 12 1 0 2.508778 -0.146241 0.115698 13 1 0 0.741391 1.342250 -1.361077 14 1 0 -1.275214 0.188730 -2.037104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547754 5.0411488 2.6739980 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609272724 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise2\Good Stuff\B3LYP_3RealHexane_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418912811 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 symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.69D+01 6.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.71D+01 1.16D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 3.62D-01 1.11D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.64D-03 7.37D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 6.77D-06 3.44D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 7.38D-09 1.41D-05. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 8.15D-12 3.03D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.02D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 148 with 24 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) 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 -- -0.58239 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26987 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48238 0.48783 0.53097 0.55217 0.58233 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 0.96499 Alpha virt. eigenvalues -- 1.06331 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34535 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70371 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94359 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18140 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38948 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55996 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 4.38661 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826545 0.435980 -0.032211 -0.027371 -0.035436 0.665112 2 C 0.435980 4.826545 0.665112 -0.035436 -0.027371 -0.032211 3 C -0.032211 0.665112 4.934236 0.371965 -0.028050 -0.039850 4 C -0.027371 -0.035436 0.371965 5.031060 0.372944 -0.028050 5 C -0.035436 -0.027371 -0.028050 0.372944 5.031060 0.371965 6 C 0.665112 -0.032211 -0.039850 -0.028050 0.371965 4.934236 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051528 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041262 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032909 0.364905 -0.029603 12 H -0.035830 0.005068 0.000278 0.003777 -0.051528 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041262 14 H 0.000777 0.003142 -0.029603 0.364905 -0.032909 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041262 0.003799 0.000278 4 C -0.000093 0.006482 -0.051528 0.359874 -0.032909 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364905 -0.051528 6 C -0.050021 0.005827 0.000278 0.001472 -0.029603 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008025 8 H -0.005102 0.614979 -0.008025 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008025 0.600690 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006979 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006979 0.599608 -0.004162 12 H -0.008025 -0.000167 0.000013 0.000035 -0.004162 0.600690 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002543 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029603 4 C -0.036899 0.364905 5 C 0.359874 -0.032909 6 C -0.041262 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002543 -0.000140 13 H 0.606490 -0.006979 14 H -0.006979 0.599608 Mulliken charges: 1 1 C -0.115918 2 C -0.115918 3 C -0.123130 4 C -0.298720 5 C -0.298720 6 C -0.123130 7 H 0.122730 8 H 0.122730 9 H 0.126012 10 H 0.149502 11 H 0.139524 12 H 0.126012 13 H 0.149502 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006812 2 C 0.006812 3 C 0.002881 4 C -0.009693 5 C -0.009693 6 C 0.002881 APT charges: 1 1 C 0.000926 2 C 0.000926 3 C -0.029411 4 C 0.103923 5 C 0.103923 6 C -0.029411 7 H 0.001357 8 H 0.001357 9 H -0.002466 10 H -0.043327 11 H -0.031002 12 H -0.002466 13 H -0.043327 14 H -0.031002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002283 2 C 0.002283 3 C -0.031877 4 C 0.029595 5 C 0.029595 6 C -0.031877 Electronic spatial extent (au): = 508.2423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3775 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5577 YY= -38.5692 ZZ= -34.2387 XY= -0.3395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2308 YY= -2.7806 ZZ= 1.5498 XY= -0.3395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8050 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1961 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6791 XYZ= -0.6294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1443 YYYY= -60.7862 ZZZZ= -305.8894 XXXY= -5.5869 XXXZ= 0.0000 YYYX= -0.3465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2161 XXZZ= -101.9984 YYZZ= -65.3262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5679 N-N= 2.185609272724D+02 E-N=-9.769112923665D+02 KE= 2.310703012987D+02 Symmetry A KE= 1.181161570827D+02 Symmetry B KE= 1.129541442160D+02 Exact polarizability: 69.243 -1.053 34.701 0.000 0.000 69.200 Approx polarizability: 105.362 -1.611 51.040 0.000 0.000 104.991 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.6269 -5.5023 0.0005 0.0007 0.0010 1.6751 Low frequencies --- 189.2451 301.0269 480.9534 Diagonal vibrational polarizability: 1.1182082 4.0129318 0.9946917 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 B B Frequencies -- 189.2451 301.0266 480.9534 Red. masses -- 1.7773 2.2137 2.7306 Frc consts -- 0.0375 0.1182 0.3721 IR Inten -- 0.5318 0.7638 5.2734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.02 0.13 0.02 -0.11 0.04 -0.11 2 6 0.01 0.09 -0.02 0.02 0.13 -0.02 -0.11 0.04 0.11 3 6 0.01 0.05 -0.02 0.00 -0.18 0.00 -0.04 -0.05 0.09 4 6 0.06 -0.13 0.04 -0.01 0.04 -0.05 0.13 0.07 0.13 5 6 -0.06 0.13 0.04 -0.01 0.04 0.05 0.13 0.07 -0.13 6 6 -0.01 -0.05 -0.02 0.00 -0.18 0.00 -0.04 -0.05 -0.09 7 1 -0.03 -0.24 -0.04 -0.01 0.13 0.04 -0.05 -0.15 -0.17 8 1 0.03 0.24 -0.04 -0.01 0.13 -0.04 -0.05 -0.15 0.17 9 1 0.02 0.17 -0.06 -0.03 -0.45 0.05 -0.07 -0.34 -0.04 10 1 0.29 -0.18 0.29 -0.08 0.09 -0.34 0.33 0.04 0.31 11 1 0.00 0.41 -0.07 -0.01 0.29 -0.07 0.00 -0.19 -0.09 12 1 -0.02 -0.17 -0.06 -0.03 -0.45 -0.05 -0.07 -0.34 0.04 13 1 -0.29 0.18 0.29 -0.08 0.09 0.34 0.33 0.04 -0.31 14 1 0.00 -0.41 -0.07 -0.01 0.29 0.07 0.00 -0.19 0.09 4 5 6 A A B Frequencies -- 519.3754 572.5778 674.7589 Red. masses -- 2.1597 5.4062 1.2803 Frc consts -- 0.3433 1.0443 0.3434 IR Inten -- 0.2283 0.1701 51.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.17 0.00 -0.03 0.03 0.21 0.04 0.03 0.05 2 6 -0.02 -0.17 0.00 0.03 -0.03 0.21 0.04 0.03 -0.05 3 6 0.00 0.15 -0.03 0.34 0.01 0.00 0.01 0.06 -0.04 4 6 0.02 0.01 0.01 0.06 -0.03 -0.19 -0.04 0.01 -0.02 5 6 -0.02 -0.01 0.01 -0.06 0.03 -0.19 -0.04 0.01 0.02 6 6 0.00 -0.15 -0.03 -0.34 -0.01 0.00 0.01 0.06 0.04 7 1 0.07 0.52 0.04 0.22 -0.05 0.06 -0.06 -0.43 0.03 8 1 -0.07 -0.52 0.04 -0.22 0.05 0.06 -0.06 -0.43 -0.03 9 1 -0.01 -0.02 -0.01 0.35 0.20 -0.07 -0.04 -0.45 0.10 10 1 0.07 -0.04 0.31 0.07 -0.03 -0.18 -0.02 -0.03 0.19 11 1 -0.05 0.23 -0.13 0.19 0.04 -0.03 -0.01 -0.16 0.13 12 1 0.01 0.02 -0.01 -0.35 -0.20 -0.07 -0.04 -0.45 -0.10 13 1 -0.07 0.04 0.31 -0.07 0.03 -0.18 -0.02 -0.03 -0.19 14 1 0.05 -0.23 -0.13 -0.19 -0.04 -0.03 -0.01 -0.16 -0.13 7 8 9 B A A Frequencies -- 765.2869 781.6790 858.7759 Red. masses -- 1.6611 1.4977 3.3429 Frc consts -- 0.5732 0.5392 1.4525 IR Inten -- 8.0346 0.7946 0.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.09 0.04 0.13 0.01 -0.02 0.04 -0.08 2 6 0.06 -0.01 -0.09 -0.04 -0.13 0.01 0.02 -0.04 -0.08 3 6 -0.05 -0.08 -0.02 -0.05 -0.03 0.01 0.13 -0.03 -0.10 4 6 -0.04 0.09 -0.01 -0.01 -0.03 0.00 0.16 0.06 0.20 5 6 -0.04 0.09 0.01 0.01 0.03 0.00 -0.16 -0.06 0.20 6 6 -0.05 -0.08 0.02 0.05 0.03 0.01 -0.13 0.03 -0.10 7 1 0.05 0.23 0.13 -0.02 -0.26 -0.02 0.05 -0.05 -0.14 8 1 0.05 0.23 -0.13 0.02 0.26 -0.02 -0.05 0.05 -0.14 9 1 -0.02 0.16 0.07 0.01 0.62 -0.07 0.15 0.06 -0.31 10 1 0.42 0.04 0.22 0.00 -0.01 -0.10 0.04 0.10 -0.05 11 1 -0.16 -0.32 0.13 0.01 -0.04 0.03 -0.29 -0.30 0.25 12 1 -0.02 0.16 -0.07 -0.01 -0.62 -0.07 -0.15 -0.06 -0.31 13 1 0.42 0.04 -0.22 0.00 0.01 -0.10 -0.04 -0.10 -0.05 14 1 -0.16 -0.32 -0.13 -0.01 0.04 0.03 0.29 0.30 0.25 10 11 12 B A B Frequencies -- 938.2633 971.2507 972.5703 Red. masses -- 2.2686 2.7566 1.3133 Frc consts -- 1.1767 1.5321 0.7319 IR Inten -- 5.3744 0.6524 2.1739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 0.20 -0.06 0.12 0.01 -0.08 0.02 2 6 -0.04 -0.02 -0.05 -0.20 0.06 0.12 0.01 -0.08 -0.02 3 6 0.14 -0.03 -0.08 -0.09 0.00 -0.05 -0.03 0.07 -0.01 4 6 -0.05 0.03 0.15 0.08 0.04 -0.03 0.02 0.00 0.03 5 6 -0.05 0.03 -0.15 -0.08 -0.04 -0.03 0.02 0.00 -0.03 6 6 0.14 -0.03 0.08 0.09 0.00 -0.05 -0.03 0.07 0.01 7 1 -0.24 0.07 0.18 0.39 -0.05 0.04 0.11 0.51 0.07 8 1 -0.24 0.07 -0.18 -0.39 0.05 0.04 0.11 0.51 -0.07 9 1 0.15 -0.05 -0.23 -0.11 -0.11 -0.42 -0.08 -0.43 0.06 10 1 -0.16 0.03 0.13 0.11 0.04 -0.05 -0.08 0.00 0.02 11 1 -0.34 0.04 -0.33 -0.19 -0.03 -0.11 0.08 0.05 -0.01 12 1 0.15 -0.05 0.23 0.11 0.11 -0.42 -0.08 -0.43 -0.06 13 1 -0.16 0.03 -0.13 -0.11 -0.04 -0.05 -0.08 0.00 -0.02 14 1 -0.34 0.04 0.33 0.19 0.03 -0.11 0.08 0.05 0.01 13 14 15 A B A Frequencies -- 989.2681 1012.6144 1053.4916 Red. masses -- 1.2516 3.2654 1.9995 Frc consts -- 0.7217 1.9728 1.3075 IR Inten -- 0.0432 2.6480 1.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.01 0.09 0.02 0.17 -0.02 0.00 -0.01 2 6 0.02 0.08 -0.01 0.09 0.02 -0.17 0.02 0.00 -0.01 3 6 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.02 -0.10 0.01 4 6 0.02 -0.01 0.00 0.09 -0.03 0.17 0.00 0.18 -0.02 5 6 -0.02 0.01 0.00 0.09 -0.03 -0.17 0.00 -0.18 -0.02 6 6 0.01 0.05 0.01 -0.17 -0.01 -0.01 -0.02 0.10 0.01 7 1 0.04 0.56 0.07 0.04 -0.30 0.14 -0.01 -0.14 -0.04 8 1 -0.04 -0.56 0.07 0.04 -0.30 -0.14 0.01 0.14 -0.04 9 1 0.03 0.39 -0.04 -0.15 0.21 0.00 0.04 0.14 0.02 10 1 0.04 0.00 -0.06 -0.21 0.02 -0.09 0.12 0.09 0.48 11 1 -0.03 -0.02 0.01 0.18 0.26 -0.26 -0.02 0.29 -0.28 12 1 -0.03 -0.39 -0.04 -0.15 0.21 0.00 -0.04 -0.14 0.02 13 1 -0.04 0.00 -0.06 -0.21 0.02 0.09 -0.12 -0.09 0.48 14 1 0.03 0.02 0.01 0.18 0.26 0.26 0.02 -0.29 -0.28 16 17 18 A A B Frequencies -- 1078.0909 1182.5798 1201.2100 Red. masses -- 1.7034 1.0322 1.1380 Frc consts -- 1.1665 0.8505 0.9674 IR Inten -- 2.0301 0.0085 4.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 2 6 0.06 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.05 0.03 0.05 0.01 0.00 0.00 0.00 0.06 0.00 4 6 0.13 0.01 -0.06 -0.02 -0.02 0.01 -0.01 -0.05 0.01 5 6 -0.13 -0.01 -0.06 0.02 0.02 0.01 -0.01 -0.05 -0.01 6 6 0.05 -0.03 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 7 1 -0.34 -0.05 0.16 0.39 -0.02 -0.22 -0.07 -0.06 0.04 8 1 0.34 0.05 0.16 -0.39 0.02 -0.22 -0.07 -0.06 -0.04 9 1 -0.05 -0.04 0.16 0.02 0.04 0.42 -0.01 -0.07 0.13 10 1 0.26 0.04 -0.21 0.01 -0.01 -0.05 0.47 0.01 -0.37 11 1 -0.38 -0.09 -0.18 -0.30 -0.04 -0.16 -0.23 0.05 -0.20 12 1 0.05 0.04 0.16 -0.02 -0.04 0.42 -0.01 -0.07 -0.13 13 1 -0.26 -0.04 -0.21 -0.01 0.01 -0.05 0.47 0.01 0.37 14 1 0.38 0.09 -0.18 0.30 0.04 -0.16 -0.23 0.05 0.20 19 20 21 B A B Frequencies -- 1213.4625 1280.9402 1369.8467 Red. masses -- 1.1002 1.2138 1.2872 Frc consts -- 0.9545 1.1734 1.4231 IR Inten -- 0.9323 5.0339 0.5165 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.01 0.00 -0.04 -0.04 0.01 0.02 2 6 0.03 0.01 0.02 -0.01 0.00 -0.04 -0.04 0.01 -0.02 3 6 -0.03 0.01 -0.04 -0.02 0.02 0.03 -0.01 -0.01 -0.05 4 6 -0.02 0.00 0.00 0.06 0.05 -0.01 0.07 0.00 -0.05 5 6 -0.02 0.00 0.00 -0.06 -0.05 -0.01 0.07 0.00 0.05 6 6 -0.03 0.01 0.04 0.02 -0.02 0.03 -0.01 -0.01 0.05 7 1 0.37 -0.05 -0.21 0.19 0.00 -0.13 0.30 -0.03 -0.16 8 1 0.37 -0.05 0.21 -0.19 0.00 -0.13 0.30 -0.03 0.16 9 1 -0.04 -0.08 -0.53 -0.02 0.00 0.20 0.00 0.04 0.33 10 1 0.07 0.00 -0.05 0.37 0.06 -0.10 -0.19 -0.02 0.12 11 1 -0.12 -0.02 -0.05 0.42 0.01 0.27 -0.39 -0.04 -0.23 12 1 -0.04 -0.08 0.53 0.02 0.00 0.20 0.00 0.04 -0.33 13 1 0.07 0.00 0.05 -0.37 -0.06 -0.10 -0.19 -0.02 -0.12 14 1 -0.12 -0.02 0.05 -0.42 -0.01 0.27 -0.39 -0.04 0.23 22 23 24 A B A Frequencies -- 1379.4238 1418.5445 1456.0672 Red. masses -- 1.5663 1.5852 1.6796 Frc consts -- 1.7560 1.8795 2.0981 IR Inten -- 2.7506 1.4583 0.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.06 -0.01 -0.01 -0.14 0.02 -0.01 2 6 -0.01 0.00 -0.02 0.06 -0.01 0.01 0.14 -0.02 -0.01 3 6 -0.03 -0.01 0.03 -0.04 0.02 0.09 -0.04 0.02 0.10 4 6 0.14 -0.02 -0.05 0.06 0.00 -0.10 0.00 0.00 -0.01 5 6 -0.14 0.02 -0.05 0.06 0.00 0.10 0.00 0.00 -0.01 6 6 0.03 0.01 0.03 -0.04 0.02 -0.09 0.04 -0.02 0.10 7 1 0.08 -0.02 -0.06 -0.38 0.03 0.22 0.35 -0.02 -0.28 8 1 -0.08 0.02 -0.06 -0.38 0.03 -0.22 -0.35 0.02 -0.28 9 1 -0.02 0.02 0.13 -0.06 -0.03 -0.30 -0.05 -0.07 -0.49 10 1 -0.59 -0.06 0.26 -0.13 -0.03 0.12 -0.01 0.00 -0.10 11 1 0.10 0.00 0.12 -0.36 -0.03 -0.16 -0.04 0.06 -0.08 12 1 0.02 -0.02 0.13 -0.06 -0.03 0.30 0.05 0.07 -0.49 13 1 0.59 0.06 0.26 -0.13 -0.03 -0.12 0.01 0.00 -0.10 14 1 -0.10 0.00 0.12 -0.36 -0.03 0.16 0.04 -0.06 -0.08 25 26 27 B A A Frequencies -- 1499.0916 1510.6168 1659.4780 Red. masses -- 1.0805 1.1067 7.0643 Frc consts -- 1.4307 1.4879 11.4621 IR Inten -- 1.7452 2.1595 1.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.28 0.00 0.25 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.28 0.00 0.25 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.16 -0.03 -0.33 4 6 -0.03 -0.03 -0.04 0.03 0.03 0.05 0.03 0.02 0.03 5 6 -0.03 -0.03 0.04 -0.03 -0.03 0.05 -0.03 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 0.03 -0.33 7 1 0.03 0.00 -0.01 -0.02 0.01 0.02 0.17 -0.04 0.04 8 1 0.03 0.00 0.01 0.02 -0.01 0.02 -0.17 0.04 0.04 9 1 0.00 0.00 -0.01 0.01 0.01 0.06 -0.19 0.07 0.24 10 1 0.24 -0.08 0.42 -0.21 0.09 -0.43 -0.02 -0.01 0.10 11 1 0.10 0.47 -0.16 0.10 0.47 -0.15 0.19 -0.08 0.21 12 1 0.00 0.00 0.01 -0.01 -0.01 0.06 0.19 -0.07 0.24 13 1 0.24 -0.08 -0.42 0.21 -0.09 -0.43 0.02 0.01 0.10 14 1 0.10 0.47 0.16 -0.10 -0.47 -0.15 -0.19 0.08 0.21 28 29 30 B A B Frequencies -- 1724.3019 2979.8595 2991.0170 Red. masses -- 5.3618 1.0749 1.0699 Frc consts -- 9.3926 5.6234 5.6396 IR Inten -- 0.5248 14.8648 63.0671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.12 0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.04 0.00 -0.05 -0.01 0.01 0.05 0.02 5 6 -0.01 0.00 0.04 0.00 0.05 -0.01 0.01 0.05 -0.02 6 6 0.12 0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 -0.07 -0.25 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.01 -0.07 0.00 0.69 0.10 0.00 -0.68 -0.09 11 1 0.03 -0.11 0.12 -0.03 0.04 0.04 -0.08 0.08 0.13 12 1 0.15 -0.07 0.25 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.01 0.07 0.00 -0.69 0.10 0.00 -0.68 0.09 14 1 0.03 -0.11 -0.12 0.03 -0.04 0.04 -0.08 0.08 -0.13 31 32 33 B A B Frequencies -- 3075.6285 3075.9528 3166.1166 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0874 6.0540 6.4003 IR Inten -- 25.3619 41.9971 0.1997 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 -0.02 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 4 6 0.03 -0.04 0.04 0.03 -0.03 0.04 0.00 0.00 0.00 5 6 0.03 -0.04 -0.04 -0.03 0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 0.49 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.08 -0.49 9 1 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.04 0.00 10 1 0.01 0.16 0.03 0.01 0.05 0.02 0.00 0.00 0.00 11 1 -0.34 0.28 0.52 0.35 -0.29 -0.54 -0.01 0.01 0.02 12 1 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 0.04 0.00 13 1 0.01 0.16 -0.03 -0.01 -0.05 0.02 0.00 0.00 0.00 14 1 -0.34 0.28 -0.52 -0.35 0.29 -0.54 -0.01 0.01 -0.02 34 35 36 A B A Frequencies -- 3173.2065 3187.6905 3197.0532 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3381 58.2549 23.5289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.01 -0.01 0.04 0.02 -0.01 0.05 2 6 0.02 -0.01 -0.03 0.01 -0.01 -0.04 -0.02 0.01 0.05 3 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 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 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 7 1 0.19 -0.06 0.35 -0.19 0.06 -0.38 -0.27 0.08 -0.50 8 1 -0.19 0.06 0.35 -0.19 0.06 0.38 0.27 -0.08 -0.50 9 1 0.57 -0.06 0.00 -0.56 0.05 0.00 0.40 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.02 0.01 0.03 -0.01 0.01 0.02 -0.01 0.01 0.02 12 1 -0.57 0.06 0.00 -0.56 0.05 0.00 -0.40 0.04 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.02 ------------------- - 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 -- 357.03687 358.00197 674.92241 X 0.00000 0.99986 -0.01654 Y 0.00000 0.01654 0.99986 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05478 5.04115 2.67400 Zero-point vibrational energy 322401.5 (Joules/Mol) 77.05580 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.28 433.11 691.98 747.26 823.81 (Kelvin) 970.83 1101.08 1124.66 1235.59 1349.95 1397.41 1399.31 1423.33 1456.92 1515.74 1551.13 1701.47 1728.27 1745.90 1842.98 1970.90 1984.68 2040.97 2094.95 2156.86 2173.44 2387.62 2480.88 4287.35 4303.40 4425.14 4425.60 4555.33 4565.53 4586.37 4599.84 Zero-point correction= 0.122796 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128919 Thermal correction to Gibbs Free Energy= 0.095193 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= -233.323720 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.964 70.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.528 14.003 7.345 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.163820D-43 -43.785634 -100.820147 Total V=0 0.497269D+13 12.696592 29.234983 Vib (Bot) 0.110669D-55 -55.955976 -128.843396 Vib (Bot) 1 0.105786D+01 0.024429 0.056250 Vib (Bot) 2 0.631395D+00 -0.199699 -0.459823 Vib (Bot) 3 0.347455D+00 -0.459101 -1.057119 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268109D+00 -0.571688 -1.316361 Vib (V=0) 0.335931D+01 0.526249 1.211734 Vib (V=0) 1 0.167007D+01 0.222736 0.512868 Vib (V=0) 2 0.130539D+01 0.115742 0.266505 Vib (V=0) 3 0.110887D+01 0.044881 0.103343 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106735D+01 0.028306 0.065176 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525706D+05 4.720743 10.869912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016735 -0.000000404 -0.000007886 2 6 0.000016735 0.000000404 -0.000007886 3 6 -0.000000048 0.000001066 0.000016762 4 6 -0.000010843 0.000006516 -0.000018479 5 6 0.000010843 -0.000006516 -0.000018479 6 6 0.000000048 -0.000001066 0.000016762 7 1 0.000002069 -0.000001867 0.000001305 8 1 -0.000002069 0.000001867 0.000001305 9 1 -0.000000425 0.000003540 0.000001273 10 1 0.000002062 -0.000003982 0.000001400 11 1 0.000000715 -0.000001173 0.000005625 12 1 0.000000425 -0.000003540 0.000001273 13 1 -0.000002062 0.000003982 0.000001400 14 1 -0.000000715 0.000001173 0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018479 RMS 0.000007576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012390 RMS 0.000003238 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 0.03805 0.04123 0.04526 Eigenvalues --- 0.05234 0.07532 0.08054 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12502 0.18103 Eigenvalues --- 0.18336 0.20185 0.25972 0.27281 0.28427 Eigenvalues --- 0.31774 0.31910 0.32924 0.33640 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56512 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018693 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.34D-13 for atom 13. 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 2.85775 0.00001 0.00000 0.00005 0.00005 2.85780 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90953 0.00000 0.00000 0.00001 0.00001 2.90954 R9 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85775 0.00001 0.00000 0.00005 0.00005 2.85780 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 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 2.10849 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 1.93494 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 1.93494 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 2.10849 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24081 0.00000 0.00000 -0.00014 -0.00014 0.24067 D2 -2.92088 0.00000 0.00000 -0.00014 -0.00014 -2.92102 D3 -2.92088 0.00000 0.00000 -0.00014 -0.00014 -2.92102 D4 0.20060 0.00000 0.00000 -0.00013 -0.00013 0.20047 D5 0.03374 0.00000 0.00000 0.00001 0.00001 0.03374 D6 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D7 -3.08731 0.00000 0.00000 0.00000 0.00000 -3.08731 D8 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D9 0.03374 0.00000 0.00000 0.00001 0.00001 0.03374 D10 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D11 -3.08731 0.00000 0.00000 0.00000 0.00000 -3.08731 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D13 -0.52508 0.00000 0.00000 0.00023 0.00023 -0.52485 D14 1.58538 0.00000 0.00000 0.00030 0.00030 1.58568 D15 -2.67432 0.00000 0.00000 0.00024 0.00024 -2.67408 D16 2.68530 0.00000 0.00000 0.00023 0.00023 2.68553 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53606 0.00000 0.00000 0.00024 0.00024 0.53631 D19 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73647 D20 2.89511 0.00000 0.00000 -0.00038 -0.00038 2.89472 D21 -1.36248 0.00000 0.00000 -0.00037 -0.00037 -1.36285 D22 -1.36248 0.00000 0.00000 -0.00037 -0.00037 -1.36285 D23 0.79580 0.00000 0.00000 -0.00041 -0.00041 0.79539 D24 2.82140 0.00000 0.00000 -0.00039 -0.00039 2.82101 D25 2.89511 0.00000 0.00000 -0.00038 -0.00038 2.89472 D26 -1.22979 0.00000 0.00000 -0.00042 -0.00042 -1.23022 D27 0.79580 0.00000 0.00000 -0.00041 -0.00041 0.79539 D28 -0.52508 0.00000 0.00000 0.00023 0.00023 -0.52485 D29 2.68530 0.00000 0.00000 0.00023 0.00023 2.68553 D30 -2.67432 0.00000 0.00000 0.00024 0.00024 -2.67408 D31 0.53606 0.00000 0.00000 0.00024 0.00024 0.53631 D32 1.58538 0.00000 0.00000 0.00030 0.00030 1.58568 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 0.000613 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.678026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5485 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7262 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5485 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7262 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4048 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.808 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6677 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9051 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4325 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8642 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.532 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9449 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9695 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9051 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9449 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.532 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8642 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4325 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9695 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4048 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.808 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6677 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7976 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3544 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3544 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4937 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9329 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9064 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.89 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9165 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9329 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9064 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.89 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9165 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0849 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8357 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2271 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8565 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.2229 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7142 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2165 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8773 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0646 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0646 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5962 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.6543 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8773 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4618 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5962 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0849 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8565 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2271 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7142 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8357 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C6H8|MAS314|10-Dec -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.7307918222,0.0641328482,1.25200 21816|C,0.7307918222,-0.0641328482,1.2520021816|C,1.4264264153,0.01407 34551,0.1054730762|C,0.7171895712,0.2797768034,-1.203459445|C,-0.71718 95712,-0.2797768034,-1.203459445|C,-1.4264264153,-0.0140734551,0.10547 30762|H,-1.2402812566,0.2048899939,2.2027019905|H,1.2402812566,-0.2048 899939,2.2027019905|H,2.5125971063,-0.046978035,0.1075043579|H,0.68776 47339,1.3705017573,-1.3692713478|H,-1.281676839,0.1381844722,-2.045297 8133|H,-2.5125971063,0.046978035,0.1075043579|H,-0.6877647339,-1.37050 17573,-1.3692713478|H,1.281676839,-0.1381844722,-2.0452978133||Version 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:40:01 2016.