Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3596. 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 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\40.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=calcall hf/3-21g geom=connectivity ---------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.25647 -0.63328 0.2002 C 4.51696 -0.40814 -0.24483 C 5.13156 0.99319 -0.08735 C 4.69853 1.62641 1.24923 C 3.16928 1.56658 1.40437 C 2.49952 0.47613 0.95725 H 6.19973 0.93374 -0.10685 H 5.06987 -1.1907 -0.72105 H 2.78349 -1.57519 0.01581 H 5.13591 1.08661 2.06299 H 5.03372 2.64234 1.27026 H 2.64236 2.36685 1.88063 H 1.44962 0.38011 1.13999 H 4.79026 1.59848 -0.90101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5417 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5383 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5411 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5383 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8834 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.0436 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.0688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2886 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3409 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3553 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 110.5385 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 110.2656 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 108.0614 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.6117 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.722 calculate D2E/DX2 analytically ! ! A12 A(7,3,14) 109.6334 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.5385 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.722 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 108.6117 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.0614 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.2656 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 109.6334 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.2886 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 120.3553 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.3409 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.8834 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.0688 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.0436 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.9542 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 176.4621 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 174.2995 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -4.2843 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -12.8327 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 167.9138 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) 167.9138 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,13) -11.3396 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 37.3331 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 157.4415 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -82.7473 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -144.0834 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,7) -23.975 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 95.8362 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -51.5413 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 67.5379 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -172.6366 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -172.6366 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -53.5574 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 66.2681 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 67.5379 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -173.3829 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) -53.5574 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 37.3331 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -144.0834 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -82.7473 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 95.8362 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 157.4415 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -23.975 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -4.9542 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) 174.2995 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 176.4621 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -4.2843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 3.256467 -0.633277 0.200196 2 6 0 4.516960 -0.408140 -0.244827 3 6 0 5.131565 0.993194 -0.087350 4 6 0 4.698535 1.626414 1.249229 5 6 0 3.169278 1.566579 1.404374 6 6 0 2.499516 0.476132 0.957253 7 1 0 6.199733 0.933737 -0.106855 8 1 0 5.069872 -1.190698 -0.721054 9 1 0 2.783489 -1.575186 0.015807 10 1 0 5.135907 1.086608 2.062994 11 1 0 5.033722 2.642340 1.270259 12 1 0 2.642361 2.366854 1.880630 13 1 0 1.449616 0.380111 1.139986 14 1 0 4.790261 1.598476 -0.901011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 C 2.498816 1.538270 0.000000 4 C 2.878581 2.530727 1.541079 0.000000 5 C 2.509386 2.904416 2.530727 1.538270 0.000000 6 C 1.541719 2.509386 2.878581 2.498816 1.355572 7 H 3.348527 2.156710 1.070000 2.138308 3.444991 8 H 2.108994 1.070000 2.274812 3.457748 3.966394 9 H 1.070000 2.105908 3.481476 3.929245 3.456536 10 H 3.155997 2.818405 2.152377 1.070000 2.128798 11 H 3.877285 3.444991 2.138308 1.070000 2.156710 12 H 3.493103 3.966394 3.457748 2.274812 1.070000 13 H 2.274833 3.456536 3.929245 3.481476 2.105908 14 H 2.923338 2.128798 1.070000 2.152377 2.818405 6 7 8 9 10 6 C 0.000000 7 H 3.877285 0.000000 8 H 3.493103 2.483355 0.000000 9 H 2.274833 4.240338 2.432764 0.000000 10 H 2.923338 2.421434 3.597417 4.099999 0.000000 11 H 3.348527 2.485025 4.319585 4.942138 1.749050 12 H 2.108994 4.319585 5.031674 4.363159 2.808925 13 H 1.070000 4.942138 4.363159 2.620339 3.865207 14 H 3.155997 1.749050 2.808925 3.865207 3.027674 11 12 13 14 11 H 0.000000 12 H 2.483355 0.000000 13 H 4.240338 2.432764 0.000000 14 H 2.421434 3.597417 4.099999 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763700 1.268133 0.104822 2 6 0 -1.450683 0.100159 0.066536 3 6 0 -0.709696 -1.197064 -0.300104 4 6 0 0.709697 -1.197064 0.300104 5 6 0 1.450683 0.100160 -0.066536 6 6 0 0.763699 1.268134 -0.104822 7 1 0 -1.240099 -2.046218 0.077403 8 1 0 -2.501641 0.084430 0.266883 9 1 0 -1.282392 2.189607 0.268359 10 1 0 0.650628 -1.255194 1.366889 11 1 0 1.240100 -2.046217 -0.077403 12 1 0 2.501641 0.084432 -0.266883 13 1 0 1.282391 2.189608 -0.268359 14 1 0 -0.650627 -1.255195 -1.366889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701764288 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 4.82D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953377. 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(RHF) = -230.535122764 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0029 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3929584. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.35D-15 2.22D-09 XBig12= 2.00D+01 2.62D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.35D-15 2.22D-09 XBig12= 8.52D-01 2.38D-01. 42 vectors produced by pass 2 Test12= 2.35D-15 2.22D-09 XBig12= 1.56D-02 3.86D-02. 42 vectors produced by pass 3 Test12= 2.35D-15 2.22D-09 XBig12= 7.14D-05 1.43D-03. 42 vectors produced by pass 4 Test12= 2.35D-15 2.22D-09 XBig12= 3.97D-07 1.13D-04. 42 vectors produced by pass 5 Test12= 2.35D-15 2.22D-09 XBig12= 1.99D-09 7.11D-06. 21 vectors produced by pass 6 Test12= 2.35D-15 2.22D-09 XBig12= 7.43D-12 4.39D-07. 3 vectors produced by pass 7 Test12= 2.35D-15 2.22D-09 XBig12= 2.92D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 276 with 45 vectors. Isotropic polarizability for W= 0.000000 52.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17585 -11.17550 -11.17460 -11.17459 -11.16529 Alpha occ. eigenvalues -- -11.16512 -1.11744 -1.00412 -0.99784 -0.84803 Alpha occ. eigenvalues -- -0.79116 -0.68550 -0.68324 -0.61217 -0.58115 Alpha occ. eigenvalues -- -0.57083 -0.54047 -0.51813 -0.46876 -0.44706 Alpha occ. eigenvalues -- -0.41012 -0.30125 Alpha virt. eigenvalues -- 0.13111 0.25172 0.27261 0.31855 0.32871 Alpha virt. eigenvalues -- 0.34472 0.34968 0.35489 0.37524 0.40137 Alpha virt. eigenvalues -- 0.40796 0.43768 0.46414 0.53443 0.61454 Alpha virt. eigenvalues -- 0.70112 0.87422 0.93152 0.96061 0.97141 Alpha virt. eigenvalues -- 1.01753 1.01852 1.05049 1.06326 1.08294 Alpha virt. eigenvalues -- 1.09953 1.12197 1.17098 1.17229 1.21049 Alpha virt. eigenvalues -- 1.27012 1.31391 1.33927 1.37187 1.38661 Alpha virt. eigenvalues -- 1.41222 1.44381 1.44669 1.48169 1.58123 Alpha virt. eigenvalues -- 1.69350 1.70388 1.76102 1.80426 2.04883 Alpha virt. eigenvalues -- 2.25558 2.32829 2.55381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210550 0.528263 -0.091818 0.001129 -0.086419 0.348026 2 C 0.528263 5.301725 0.280631 -0.082369 -0.001310 -0.086419 3 C -0.091818 0.280631 5.412803 0.269745 -0.082369 0.001129 4 C 0.001129 -0.082369 0.269745 5.412803 0.280631 -0.091818 5 C -0.086419 -0.001310 -0.082369 0.280631 5.301725 0.528263 6 C 0.348026 -0.086419 0.001129 -0.091818 0.528263 5.210550 7 H 0.003620 -0.043003 0.390189 -0.043252 0.004214 -0.000373 8 H -0.041059 0.403185 -0.028525 0.001865 -0.000139 0.002200 9 H 0.398231 -0.039181 0.002006 0.000110 0.001367 -0.026494 10 H 0.002324 0.003335 -0.046144 0.381894 -0.052831 -0.001625 11 H -0.000373 0.004214 -0.043252 0.390189 -0.043003 0.003620 12 H 0.002200 -0.000139 0.001865 -0.028525 0.403185 -0.041059 13 H -0.026494 0.001367 0.000110 0.002006 -0.039181 0.398231 14 H -0.001625 -0.052831 0.381894 -0.046144 0.003335 0.002324 7 8 9 10 11 12 1 C 0.003620 -0.041059 0.398231 0.002324 -0.000373 0.002200 2 C -0.043003 0.403185 -0.039181 0.003335 0.004214 -0.000139 3 C 0.390189 -0.028525 0.002006 -0.046144 -0.043252 0.001865 4 C -0.043252 0.001865 0.000110 0.381894 0.390189 -0.028525 5 C 0.004214 -0.000139 0.001367 -0.052831 -0.043003 0.403185 6 C -0.000373 0.002200 -0.026494 -0.001625 0.003620 -0.041059 7 H 0.496909 -0.001942 -0.000029 -0.001815 -0.001899 -0.000019 8 H -0.001942 0.437478 -0.001332 -0.000013 -0.000019 0.000001 9 H -0.000029 -0.001332 0.437067 -0.000008 0.000000 -0.000027 10 H -0.001815 -0.000013 -0.000008 0.494831 -0.021639 0.000771 11 H -0.001899 -0.000019 0.000000 -0.021639 0.496909 -0.001942 12 H -0.000019 0.000001 -0.000027 0.000771 -0.001942 0.437478 13 H 0.000000 -0.000027 0.000078 -0.000044 -0.000029 -0.001332 14 H -0.021639 0.000771 -0.000044 0.003528 -0.001815 -0.000013 13 14 1 C -0.026494 -0.001625 2 C 0.001367 -0.052831 3 C 0.000110 0.381894 4 C 0.002006 -0.046144 5 C -0.039181 0.003335 6 C 0.398231 0.002324 7 H 0.000000 -0.021639 8 H -0.000027 0.000771 9 H 0.000078 -0.000044 10 H -0.000044 0.003528 11 H -0.000029 -0.001815 12 H -0.001332 -0.000013 13 H 0.437067 -0.000008 14 H -0.000008 0.494831 Mulliken charges: 1 1 C -0.246556 2 C -0.217470 3 C -0.448263 4 C -0.448263 5 C -0.217470 6 C -0.246556 7 H 0.219039 8 H 0.227558 9 H 0.228256 10 H 0.237435 11 H 0.219039 12 H 0.227558 13 H 0.228256 14 H 0.237435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018300 2 C 0.010089 3 C 0.008211 4 C 0.008211 5 C 0.010089 6 C -0.018300 APT charges: 1 1 C -0.030625 2 C -0.080431 3 C 0.084461 4 C 0.084461 5 C -0.080431 6 C -0.030625 7 H -0.012446 8 H 0.026033 9 H 0.028344 10 H -0.015337 11 H -0.012446 12 H 0.026033 13 H 0.028344 14 H -0.015337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002281 2 C -0.054397 3 C 0.056678 4 C 0.056678 5 C -0.054397 6 C -0.002281 Electronic spatial extent (au): = 514.0460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4362 Z= 0.0000 Tot= 0.4362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7726 YY= -34.7266 ZZ= -40.3992 XY= 0.0000 XZ= -0.9617 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8602 YY= 1.9062 ZZ= -3.7664 XY= 0.0000 XZ= -0.9617 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.9774 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1401 XXZ= 0.0000 XZZ= 0.0000 YZZ= -3.6502 YYZ= 0.0000 XYZ= -1.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.4706 YYYY= -299.3066 ZZZZ= -63.9759 XXXY= 0.0000 XXXZ= -9.0295 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6853 ZZZY= 0.0000 XXYY= -100.8024 XXZZ= -70.1100 YYZZ= -67.2251 XXYZ= 0.0000 YYXZ= -4.0243 ZZXY= 0.0000 N-N= 2.171701764288D+02 E-N=-9.700586149585D+02 KE= 2.298644519872D+02 Exact polarizability: 63.074 0.000 65.847 -2.207 0.000 29.371 Approx polarizability: 54.219 0.000 59.613 -2.507 0.000 27.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023365832 0.030085347 0.004833292 2 6 -0.039030844 0.006036302 0.019336751 3 6 -0.006473008 -0.020170189 0.013289303 4 6 -0.021120574 0.001363521 -0.013319310 5 6 -0.008623857 -0.038515791 -0.019388565 6 6 0.036552655 0.010752650 -0.004768136 7 1 0.009707072 -0.000102741 -0.003520397 8 1 0.001131564 0.001049385 -0.004675053 9 1 -0.003252370 -0.000938325 0.004569338 10 1 0.006644201 -0.004426270 0.009190541 11 1 0.003448356 0.009068946 0.003534703 12 1 0.001383520 0.000664787 0.004677785 13 1 -0.002055733 -0.002679465 -0.004575112 14 1 -0.001676814 0.007811841 -0.009185141 ------------------------------------------------------------------- Cartesian Forces: Max 0.039030844 RMS 0.014384111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038105332 RMS 0.008692287 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00416 0.00819 0.01418 0.02077 0.02374 Eigenvalues --- 0.03093 0.03108 0.04446 0.05000 0.05181 Eigenvalues --- 0.06468 0.08403 0.09380 0.10318 0.11759 Eigenvalues --- 0.12205 0.13295 0.13954 0.13978 0.18120 Eigenvalues --- 0.20109 0.23484 0.24236 0.26984 0.27012 Eigenvalues --- 0.29671 0.39859 0.40041 0.40433 0.40498 Eigenvalues --- 0.40589 0.40631 0.40705 0.40969 0.54695 Eigenvalues --- 0.56994 RFO step: Lambda=-1.51444577D-02 EMin= 4.15574954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03724618 RMS(Int)= 0.00077401 Iteration 2 RMS(Cart)= 0.00076287 RMS(Int)= 0.00012123 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00012123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.03811 0.00000 -0.06505 -0.06501 2.49665 R2 2.91343 -0.03468 0.00000 -0.14154 -0.14141 2.77202 R3 2.02201 0.00148 0.00000 0.00512 0.00512 2.02713 R4 2.90691 -0.01134 0.00000 -0.03312 -0.03322 2.87369 R5 2.02201 0.00190 0.00000 0.00545 0.00545 2.02746 R6 2.91222 -0.00394 0.00000 -0.00115 -0.00116 2.91106 R7 2.02201 0.00976 0.00000 0.02260 0.02260 2.04460 R8 2.02201 0.01194 0.00000 0.03172 0.03172 2.05373 R9 2.90691 -0.01134 0.00000 -0.03312 -0.03322 2.87369 R10 2.02201 0.01194 0.00000 0.03172 0.03172 2.05373 R11 2.02201 0.00976 0.00000 0.02260 0.02260 2.04460 R12 2.56166 -0.03811 0.00000 -0.06505 -0.06501 2.49665 R13 2.02201 0.00190 0.00000 0.00545 0.00545 2.02746 R14 2.02201 0.00148 0.00000 0.00512 0.00512 2.02713 A1 2.09236 0.00441 0.00000 0.01235 0.01237 2.10473 A2 2.09516 0.00235 0.00000 0.01786 0.01785 2.11300 A3 2.09560 -0.00678 0.00000 -0.03025 -0.03027 2.06532 A4 2.08198 0.00242 0.00000 0.01220 0.01198 2.09395 A5 2.10034 0.00091 0.00000 0.01531 0.01536 2.11570 A6 2.10060 -0.00338 0.00000 -0.02786 -0.02779 2.07281 A7 1.92926 -0.00734 0.00000 -0.01349 -0.01382 1.91544 A8 1.92450 0.00330 0.00000 0.01137 0.01150 1.93599 A9 1.88603 0.00119 0.00000 0.00665 0.00653 1.89256 A10 1.89563 0.00407 0.00000 0.02952 0.02955 1.92518 A11 1.91501 0.00127 0.00000 -0.00928 -0.00912 1.90589 A12 1.91346 -0.00255 0.00000 -0.02548 -0.02541 1.88806 A13 1.92926 -0.00734 0.00000 -0.01349 -0.01382 1.91544 A14 1.91501 0.00127 0.00000 -0.00928 -0.00912 1.90589 A15 1.89563 0.00407 0.00000 0.02952 0.02955 1.92518 A16 1.88603 0.00119 0.00000 0.00665 0.00653 1.89256 A17 1.92450 0.00330 0.00000 0.01137 0.01150 1.93599 A18 1.91346 -0.00255 0.00000 -0.02548 -0.02541 1.88806 A19 2.08198 0.00242 0.00000 0.01220 0.01198 2.09395 A20 2.10060 -0.00338 0.00000 -0.02786 -0.02779 2.07281 A21 2.10034 0.00091 0.00000 0.01531 0.01536 2.11570 A22 2.09236 0.00441 0.00000 0.01235 0.01237 2.10473 A23 2.09560 -0.00678 0.00000 -0.03025 -0.03027 2.06532 A24 2.09516 0.00235 0.00000 0.01786 0.01785 2.11300 D1 -0.08647 0.00112 0.00000 0.03793 0.03800 -0.04847 D2 3.07984 0.00316 0.00000 0.05436 0.05462 3.13447 D3 3.04210 -0.00057 0.00000 0.03377 0.03378 3.07588 D4 -0.07477 0.00147 0.00000 0.05019 0.05041 -0.02437 D5 -0.22397 -0.00471 0.00000 -0.04853 -0.04833 -0.27231 D6 2.93065 -0.00309 0.00000 -0.04473 -0.04459 2.88606 D7 2.93065 -0.00309 0.00000 -0.04473 -0.04459 2.88606 D8 -0.19791 -0.00147 0.00000 -0.04093 -0.04084 -0.23876 D9 0.65159 -0.00032 0.00000 -0.03478 -0.03480 0.61679 D10 2.74787 0.00217 0.00000 0.00070 0.00065 2.74852 D11 -1.44421 0.00174 0.00000 -0.01956 -0.01955 -1.46377 D12 -2.51473 -0.00230 0.00000 -0.05057 -0.05041 -2.56514 D13 -0.41844 0.00019 0.00000 -0.01509 -0.01496 -0.43340 D14 1.67266 -0.00024 0.00000 -0.03535 -0.03516 1.63749 D15 -0.89957 0.00447 0.00000 0.04533 0.04544 -0.85413 D16 1.17876 0.00220 0.00000 0.03936 0.03946 1.21822 D17 -3.01308 0.00233 0.00000 0.02074 0.02079 -2.99229 D18 -3.01308 0.00233 0.00000 0.02074 0.02079 -2.99229 D19 -0.93475 0.00006 0.00000 0.01477 0.01481 -0.91994 D20 1.15660 0.00019 0.00000 -0.00385 -0.00386 1.15273 D21 1.17876 0.00220 0.00000 0.03936 0.03946 1.21822 D22 -3.02610 -0.00006 0.00000 0.03339 0.03349 -2.99261 D23 -0.93475 0.00006 0.00000 0.01477 0.01481 -0.91994 D24 0.65159 -0.00032 0.00000 -0.03478 -0.03480 0.61679 D25 -2.51473 -0.00230 0.00000 -0.05057 -0.05041 -2.56514 D26 -1.44421 0.00174 0.00000 -0.01956 -0.01955 -1.46377 D27 1.67266 -0.00024 0.00000 -0.03535 -0.03516 1.63749 D28 2.74787 0.00217 0.00000 0.00070 0.00065 2.74852 D29 -0.41844 0.00019 0.00000 -0.01509 -0.01496 -0.43340 D30 -0.08647 0.00112 0.00000 0.03793 0.03800 -0.04847 D31 3.04210 -0.00057 0.00000 0.03377 0.03378 3.07588 D32 3.07984 0.00316 0.00000 0.05436 0.05462 3.13447 D33 -0.07477 0.00147 0.00000 0.05019 0.05041 -0.02437 Item Value Threshold Converged? Maximum Force 0.038105 0.000450 NO RMS Force 0.008692 0.000300 NO Maximum Displacement 0.132050 0.001800 NO RMS Displacement 0.037471 0.001200 NO Predicted change in Energy=-8.222115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.263882 -0.596285 0.229826 2 6 0 4.487005 -0.389500 -0.224813 3 6 0 5.128770 0.981765 -0.082424 4 6 0 4.686883 1.627996 1.244286 5 6 0 3.175705 1.531904 1.384335 6 6 0 2.536701 0.469538 0.927671 7 1 0 6.207526 0.909723 -0.123979 8 1 0 5.030505 -1.163832 -0.730875 9 1 0 2.771666 -1.538438 0.085685 10 1 0 5.143531 1.092293 2.072296 11 1 0 5.014194 2.658357 1.287370 12 1 0 2.652958 2.320380 1.890419 13 1 0 1.479600 0.355741 1.070127 14 1 0 4.798354 1.603503 -0.910296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321169 0.000000 3 C 2.462834 1.520693 0.000000 4 C 2.828691 2.503697 1.540467 0.000000 5 C 2.422778 2.828544 2.503697 1.520693 0.000000 6 C 1.466887 2.422778 2.828691 2.462834 1.321169 7 H 3.325399 2.158319 1.081957 2.168046 3.442972 8 H 2.089501 1.072884 2.243599 3.437098 3.896330 9 H 1.072709 2.087787 3.454798 3.877721 3.358086 10 H 3.127151 2.811307 2.157603 1.086787 2.130466 11 H 3.843785 3.442972 2.168046 1.081957 2.158319 12 H 3.411412 3.896330 3.437098 2.243599 1.072884 13 H 2.190004 3.358086 3.877721 3.454798 2.087787 14 H 2.914370 2.130466 1.086787 2.157603 2.811307 6 7 8 9 10 6 C 0.000000 7 H 3.843785 0.000000 8 H 3.411412 2.460352 0.000000 9 H 2.190004 4.224048 2.430936 0.000000 10 H 2.914370 2.447252 3.600089 4.061171 0.000000 11 H 3.325399 2.544340 4.322350 4.907756 1.756529 12 H 2.089501 4.322350 4.966250 4.261647 2.782846 13 H 1.072709 4.907756 4.261647 2.495291 3.869268 14 H 3.127151 1.756529 2.782846 3.869268 3.045709 11 12 13 14 11 H 0.000000 12 H 2.460352 0.000000 13 H 4.224048 2.430936 0.000000 14 H 2.447252 3.600089 4.061171 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242058 0.724381 0.114946 2 6 0 0.115307 1.412643 0.067862 3 6 0 -1.187412 0.713985 -0.288938 4 6 0 -1.187412 -0.713985 0.288938 5 6 0 0.115307 -1.412643 -0.067862 6 6 0 1.242058 -0.724380 -0.114946 7 1 0 -2.038206 1.269470 0.082838 8 1 0 0.102751 2.471421 0.240812 9 1 0 2.179530 1.209590 0.305795 10 1 0 -1.263793 -0.661336 1.371758 11 1 0 -2.038206 -1.269470 -0.082838 12 1 0 0.102751 -2.471421 -0.240812 13 1 0 2.179530 -1.209590 -0.305795 14 1 0 -1.263793 0.661336 -1.371758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1226754 5.1119101 2.7401611 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.3701562119 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.96D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707104 -0.002044 -0.002044 0.707104 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953405. 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(RHF) = -230.542763026 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3929622. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.35D-15 2.22D-09 XBig12= 1.89D+01 2.62D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.35D-15 2.22D-09 XBig12= 6.97D-01 2.13D-01. 42 vectors produced by pass 2 Test12= 2.35D-15 2.22D-09 XBig12= 1.10D-02 3.36D-02. 42 vectors produced by pass 3 Test12= 2.35D-15 2.22D-09 XBig12= 5.15D-05 1.11D-03. 42 vectors produced by pass 4 Test12= 2.35D-15 2.22D-09 XBig12= 2.85D-07 9.24D-05. 42 vectors produced by pass 5 Test12= 2.35D-15 2.22D-09 XBig12= 1.41D-09 5.76D-06. 21 vectors produced by pass 6 Test12= 2.35D-15 2.22D-09 XBig12= 4.93D-12 3.85D-07. 3 vectors produced by pass 7 Test12= 2.35D-15 2.22D-09 XBig12= 1.87D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 276 with 45 vectors. Isotropic polarizability for W= 0.000000 51.92 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397579 -0.004710782 -0.001227112 2 6 0.002504482 0.000197504 -0.000984369 3 6 -0.000036327 -0.002226346 0.002208609 4 6 -0.002082193 0.000782448 -0.002210913 5 6 0.001098085 0.002257859 0.000988287 6 6 -0.004241056 0.002091224 0.001222933 7 1 0.000615732 -0.000202095 -0.000184977 8 1 -0.000389365 0.000542492 -0.001584834 9 1 0.000305244 -0.000655442 0.001187358 10 1 0.001173539 0.000347424 0.001044431 11 1 0.000036755 0.000646803 0.000185687 12 1 0.000360212 -0.000562362 0.001584802 13 1 -0.000496688 0.000524961 -0.001187566 14 1 0.000754001 0.000966309 -0.001042335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710782 RMS 0.001526040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005477444 RMS 0.000956492 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 Second derivative matrix not updated -- analytic derivatives used. DE= -7.64D-03 DEPred=-8.22D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.7888D-01 Trust test= 9.29D-01 RLast= 2.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00882 0.01493 0.02181 0.02503 Eigenvalues --- 0.03189 0.03388 0.04472 0.04917 0.05342 Eigenvalues --- 0.06520 0.08432 0.09280 0.10481 0.12093 Eigenvalues --- 0.13167 0.13663 0.14551 0.14801 0.21036 Eigenvalues --- 0.21353 0.24248 0.27168 0.28806 0.29965 Eigenvalues --- 0.34875 0.36434 0.36455 0.37779 0.38040 Eigenvalues --- 0.39755 0.39800 0.39901 0.39983 0.66505 Eigenvalues --- 0.68753 RFO step: Lambda=-8.42683977D-04 EMin= 3.92212057D-03 Quintic linear search produced a step of -0.02810. Iteration 1 RMS(Cart)= 0.03465909 RMS(Int)= 0.00067654 Iteration 2 RMS(Cart)= 0.00076921 RMS(Int)= 0.00015686 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49665 0.00284 0.00183 0.00035 0.00226 2.49890 R2 2.77202 0.00548 0.00397 0.01284 0.01698 2.78899 R3 2.02713 0.00028 -0.00014 0.00049 0.00035 2.02747 R4 2.87369 0.00038 0.00093 -0.00404 -0.00319 2.87050 R5 2.02746 0.00016 -0.00015 0.00080 0.00065 2.02811 R6 2.91106 0.00099 0.00003 0.00479 0.00469 2.91575 R7 2.04460 0.00063 -0.00064 0.00307 0.00243 2.04704 R8 2.05373 0.00112 -0.00089 0.00436 0.00346 2.05719 R9 2.87369 0.00038 0.00093 -0.00404 -0.00319 2.87050 R10 2.05373 0.00112 -0.00089 0.00436 0.00346 2.05719 R11 2.04460 0.00063 -0.00064 0.00307 0.00243 2.04704 R12 2.49665 0.00284 0.00183 0.00035 0.00226 2.49890 R13 2.02746 0.00016 -0.00015 0.00080 0.00065 2.02811 R14 2.02713 0.00028 -0.00014 0.00049 0.00035 2.02747 A1 2.10473 -0.00067 -0.00035 0.00060 0.00010 2.10483 A2 2.11300 0.00043 -0.00050 0.00296 0.00253 2.11553 A3 2.06532 0.00025 0.00085 -0.00348 -0.00256 2.06277 A4 2.09395 -0.00003 -0.00034 0.00775 0.00701 2.10097 A5 2.11570 0.00027 -0.00043 -0.00012 -0.00038 2.11532 A6 2.07281 -0.00025 0.00078 -0.00803 -0.00707 2.06574 A7 1.91544 0.00097 0.00039 0.01734 0.01708 1.93252 A8 1.93599 -0.00052 -0.00032 -0.00601 -0.00606 1.92993 A9 1.89256 0.00006 -0.00018 0.00382 0.00364 1.89620 A10 1.92518 0.00025 -0.00083 -0.00593 -0.00655 1.91863 A11 1.90589 -0.00056 0.00026 0.00185 0.00213 1.90802 A12 1.88806 -0.00023 0.00071 -0.01123 -0.01061 1.87745 A13 1.91544 0.00097 0.00039 0.01734 0.01708 1.93252 A14 1.90589 -0.00056 0.00026 0.00185 0.00213 1.90802 A15 1.92518 0.00025 -0.00083 -0.00593 -0.00655 1.91863 A16 1.89256 0.00006 -0.00018 0.00382 0.00364 1.89620 A17 1.93599 -0.00052 -0.00032 -0.00601 -0.00606 1.92993 A18 1.88806 -0.00023 0.00071 -0.01123 -0.01061 1.87745 A19 2.09395 -0.00003 -0.00034 0.00775 0.00701 2.10097 A20 2.07281 -0.00025 0.00078 -0.00803 -0.00707 2.06574 A21 2.11570 0.00027 -0.00043 -0.00012 -0.00038 2.11532 A22 2.10473 -0.00067 -0.00035 0.00060 0.00010 2.10483 A23 2.06532 0.00025 0.00085 -0.00348 -0.00256 2.06277 A24 2.11300 0.00043 -0.00050 0.00296 0.00253 2.11553 D1 -0.04847 0.00057 -0.00107 0.02019 0.01913 -0.02935 D2 3.13447 0.00064 -0.00154 0.03196 0.03042 -3.11830 D3 3.07588 0.00067 -0.00095 0.02602 0.02511 3.10099 D4 -0.02437 0.00075 -0.00142 0.03779 0.03640 0.01204 D5 -0.27231 -0.00032 0.00136 -0.00272 -0.00132 -0.27363 D6 2.88606 -0.00043 0.00125 -0.00846 -0.00717 2.87889 D7 2.88606 -0.00043 0.00125 -0.00846 -0.00717 2.87889 D8 -0.23876 -0.00053 0.00115 -0.01420 -0.01302 -0.25178 D9 0.61679 -0.00071 0.00098 -0.05154 -0.05058 0.56620 D10 2.74852 -0.00008 -0.00002 -0.05126 -0.05135 2.69717 D11 -1.46377 -0.00063 0.00055 -0.06616 -0.06560 -1.52936 D12 -2.56514 -0.00076 0.00142 -0.06284 -0.06142 -2.62655 D13 -0.43340 -0.00014 0.00042 -0.06257 -0.06218 -0.49559 D14 1.63749 -0.00069 0.00099 -0.07747 -0.07643 1.56107 D15 -0.85413 0.00005 -0.00128 0.06158 0.06040 -0.79373 D16 1.21822 0.00036 -0.00111 0.07763 0.07654 1.29476 D17 -2.99229 -0.00011 -0.00058 0.06147 0.06099 -2.93130 D18 -2.99229 -0.00011 -0.00058 0.06147 0.06099 -2.93130 D19 -0.91994 0.00020 -0.00042 0.07753 0.07713 -0.84281 D20 1.15273 -0.00028 0.00011 0.06137 0.06159 1.21432 D21 1.21822 0.00036 -0.00111 0.07763 0.07654 1.29476 D22 -2.99261 0.00068 -0.00094 0.09369 0.09267 -2.89994 D23 -0.91994 0.00020 -0.00042 0.07753 0.07713 -0.84281 D24 0.61679 -0.00071 0.00098 -0.05154 -0.05058 0.56620 D25 -2.56514 -0.00076 0.00142 -0.06284 -0.06142 -2.62655 D26 -1.46377 -0.00063 0.00055 -0.06616 -0.06560 -1.52936 D27 1.63749 -0.00069 0.00099 -0.07747 -0.07643 1.56107 D28 2.74852 -0.00008 -0.00002 -0.05126 -0.05135 2.69717 D29 -0.43340 -0.00014 0.00042 -0.06257 -0.06218 -0.49559 D30 -0.04847 0.00057 -0.00107 0.02019 0.01913 -0.02935 D31 3.07588 0.00067 -0.00095 0.02602 0.02511 3.10099 D32 3.13447 0.00064 -0.00154 0.03196 0.03042 -3.11830 D33 -0.02437 0.00075 -0.00142 0.03779 0.03640 0.01204 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.121413 0.001800 NO RMS Displacement 0.034586 0.001200 NO Predicted change in Energy=-4.390110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.257731 -0.601213 0.221570 2 6 0 4.479242 -0.390545 -0.239053 3 6 0 5.139109 0.967558 -0.073205 4 6 0 4.677453 1.642823 1.235069 5 6 0 3.171873 1.525045 1.398562 6 6 0 2.529853 0.465607 0.935913 7 1 0 6.217921 0.869748 -0.077505 8 1 0 5.009129 -1.152311 -0.778265 9 1 0 2.764730 -1.543453 0.079330 10 1 0 5.158598 1.155388 2.081237 11 1 0 4.980857 2.682695 1.240871 12 1 0 2.655795 2.296224 1.937790 13 1 0 1.472387 0.351112 1.076467 14 1 0 4.862603 1.594466 -0.919151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322363 0.000000 3 C 2.467290 1.519004 0.000000 4 C 2.842269 2.519308 1.542948 0.000000 5 C 2.431802 2.839100 2.519308 1.519004 0.000000 6 C 1.475872 2.431802 2.842269 2.467290 1.322363 7 H 3.319021 2.153472 1.083245 2.166457 3.447695 8 H 2.090640 1.073228 2.237823 3.460679 3.909262 9 H 1.072892 2.090482 3.459208 3.891863 3.364792 10 H 3.187053 2.869701 2.162702 1.088620 2.133019 11 H 3.846062 3.447695 2.166457 1.083245 2.153472 12 H 3.420947 3.909262 3.460679 2.237823 1.073228 13 H 2.196640 3.364792 3.891863 3.459208 2.090482 14 H 2.949215 2.133019 1.088620 2.162702 2.869701 6 7 8 9 10 6 C 0.000000 7 H 3.846062 0.000000 8 H 3.420947 2.457838 0.000000 9 H 2.196640 4.215764 2.434294 0.000000 10 H 2.949215 2.421553 3.677577 4.125770 0.000000 11 H 3.319021 2.560317 4.334165 4.911285 1.752277 12 H 2.090640 4.334165 4.980716 4.267184 2.754289 13 H 1.072892 4.911285 4.267184 2.500762 3.904430 14 H 3.187053 1.752277 2.754289 3.904430 3.046757 11 12 13 14 11 H 0.000000 12 H 2.457838 0.000000 13 H 4.215764 2.434294 0.000000 14 H 2.421553 3.677577 4.125770 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H8)] New FWG=C02 [X(C6H8)] 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 -0.727572 0.123245 -1.246666 2 6 0 -1.417145 0.082600 -0.119067 3 6 0 -0.727572 -0.256539 1.191219 4 6 0 0.727572 0.256539 1.191219 5 6 0 1.417145 -0.082600 -0.119067 6 6 0 0.727572 -0.123245 -1.246666 7 1 0 -1.269003 0.168635 2.027581 8 1 0 -2.478826 0.239381 -0.110711 9 1 0 -1.207418 0.324953 -2.184834 10 1 0 0.728140 1.338094 1.315044 11 1 0 1.269003 -0.168635 2.027581 12 1 0 2.478826 -0.239381 -0.110711 13 1 0 1.207418 -0.324953 -2.184834 14 1 0 -0.728140 -1.338094 1.315044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0969269 5.0868857 2.7124501 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8239311352 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.75D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.504568 0.495390 -0.504568 -0.495390 Ang= 119.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4674070. 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(RHF) = -230.543214773 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 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=4641083. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.40D-15 4.17D-09 XBig12= 1.90D+01 2.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.40D-15 4.17D-09 XBig12= 1.08D+00 2.27D-01. 24 vectors produced by pass 2 Test12= 4.40D-15 4.17D-09 XBig12= 7.90D-02 8.79D-02. 24 vectors produced by pass 3 Test12= 4.40D-15 4.17D-09 XBig12= 1.38D-03 7.44D-03. 24 vectors produced by pass 4 Test12= 4.40D-15 4.17D-09 XBig12= 9.07D-06 4.49D-04. 24 vectors produced by pass 5 Test12= 4.40D-15 4.17D-09 XBig12= 5.56D-08 4.06D-05. 19 vectors produced by pass 6 Test12= 4.40D-15 4.17D-09 XBig12= 3.38D-10 3.41D-06. 3 vectors produced by pass 7 Test12= 4.40D-15 4.17D-09 XBig12= 1.93D-12 1.94D-07. 2 vectors produced by pass 8 Test12= 4.40D-15 4.17D-09 XBig12= 1.06D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-15 Solved reduced A of dimension 168 with 24 vectors. Isotropic polarizability for W= 0.000000 52.10 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. Calling FoFJK, ICntrl= 100127 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 0.000027071 0.000002485 0.000045933 2 6 -0.000169742 0.000021457 -0.000133276 3 6 0.000137621 -0.000016734 -0.000010534 4 6 0.000034727 0.000134200 0.000010722 5 6 -0.000042290 -0.000165969 0.000133045 6 6 0.000012279 0.000024335 -0.000045891 7 1 -0.000017177 -0.000143566 0.000071844 8 1 -0.000026858 0.000010785 -0.000036878 9 1 -0.000000742 0.000006619 -0.000001649 10 1 0.000042329 0.000130084 -0.000016442 11 1 -0.000139799 0.000036578 -0.000072015 12 1 0.000000163 -0.000028979 0.000036849 13 1 0.000005887 -0.000003112 0.000001655 14 1 0.000136529 -0.000008181 0.000016637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169742 RMS 0.000074486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137520 RMS 0.000048134 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. Second derivative matrix not updated -- analytic derivatives used. DE= -4.52D-04 DEPred=-4.39D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5537D-01 Trust test= 1.03D+00 RLast= 3.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00315 0.00855 0.01468 0.02185 0.02461 Eigenvalues --- 0.03164 0.03358 0.04461 0.04907 0.05280 Eigenvalues --- 0.06245 0.08561 0.09440 0.10749 0.12205 Eigenvalues --- 0.13090 0.13671 0.14546 0.14722 0.20833 Eigenvalues --- 0.21248 0.24300 0.26954 0.28744 0.30070 Eigenvalues --- 0.33859 0.35972 0.36008 0.37488 0.37741 Eigenvalues --- 0.39687 0.39733 0.39847 0.39925 0.66119 Eigenvalues --- 0.68255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.95129699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13281 -0.13281 Iteration 1 RMS(Cart)= 0.01152700 RMS(Int)= 0.00007592 Iteration 2 RMS(Cart)= 0.00007954 RMS(Int)= 0.00003779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003779 ClnCor: largest displacement from symmetrization is 5.34D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49890 -0.00002 0.00030 -0.00076 -0.00044 2.49846 R2 2.78899 -0.00002 0.00226 -0.00278 -0.00049 2.78850 R3 2.02747 -0.00001 0.00005 -0.00005 -0.00001 2.02747 R4 2.87050 0.00007 -0.00042 0.00024 -0.00020 2.87030 R5 2.02811 0.00000 0.00009 0.00001 0.00009 2.02820 R6 2.91575 0.00013 0.00062 0.00106 0.00165 2.91740 R7 2.04704 0.00000 0.00032 -0.00020 0.00013 2.04716 R8 2.05719 -0.00005 0.00046 -0.00069 -0.00023 2.05696 R9 2.87050 0.00007 -0.00042 0.00024 -0.00020 2.87030 R10 2.05719 -0.00005 0.00046 -0.00069 -0.00023 2.05696 R11 2.04704 0.00000 0.00032 -0.00020 0.00013 2.04716 R12 2.49890 -0.00002 0.00030 -0.00076 -0.00044 2.49846 R13 2.02811 0.00000 0.00009 0.00001 0.00009 2.02820 R14 2.02747 -0.00001 0.00005 -0.00005 -0.00001 2.02747 A1 2.10483 0.00002 0.00001 0.00103 0.00101 2.10584 A2 2.11553 -0.00001 0.00034 -0.00092 -0.00057 2.11496 A3 2.06277 -0.00001 -0.00034 -0.00012 -0.00044 2.06233 A4 2.10097 0.00002 0.00093 0.00182 0.00266 2.10363 A5 2.11532 -0.00002 -0.00005 -0.00072 -0.00073 2.11459 A6 2.06574 0.00000 -0.00094 -0.00104 -0.00194 2.06380 A7 1.93252 0.00000 0.00227 0.00226 0.00437 1.93690 A8 1.92993 -0.00001 -0.00080 -0.00151 -0.00226 1.92768 A9 1.89620 -0.00004 0.00048 -0.00065 -0.00015 1.89605 A10 1.91863 0.00004 -0.00087 -0.00114 -0.00195 1.91668 A11 1.90802 0.00000 0.00028 0.00061 0.00091 1.90892 A12 1.87745 0.00000 -0.00141 0.00040 -0.00103 1.87642 A13 1.93252 0.00000 0.00227 0.00226 0.00437 1.93690 A14 1.90802 0.00000 0.00028 0.00061 0.00091 1.90892 A15 1.91863 0.00004 -0.00087 -0.00114 -0.00195 1.91668 A16 1.89620 -0.00004 0.00048 -0.00065 -0.00015 1.89605 A17 1.92993 -0.00001 -0.00080 -0.00151 -0.00226 1.92768 A18 1.87745 0.00000 -0.00141 0.00040 -0.00103 1.87642 A19 2.10097 0.00002 0.00093 0.00182 0.00266 2.10363 A20 2.06574 0.00000 -0.00094 -0.00104 -0.00194 2.06380 A21 2.11532 -0.00002 -0.00005 -0.00072 -0.00073 2.11459 A22 2.10483 0.00002 0.00001 0.00103 0.00101 2.10584 A23 2.06277 -0.00001 -0.00034 -0.00012 -0.00044 2.06233 A24 2.11553 -0.00001 0.00034 -0.00092 -0.00057 2.11496 D1 -0.02935 0.00001 0.00254 -0.00214 0.00040 -0.02894 D2 -3.11830 -0.00002 0.00404 -0.00342 0.00061 -3.11769 D3 3.10099 0.00002 0.00333 -0.00328 0.00006 3.10105 D4 0.01204 -0.00001 0.00483 -0.00457 0.00027 0.01230 D5 -0.27363 0.00003 -0.00018 0.00786 0.00770 -0.26593 D6 2.87889 0.00002 -0.00095 0.00898 0.00803 2.88692 D7 2.87889 0.00002 -0.00095 0.00898 0.00803 2.88692 D8 -0.25178 0.00000 -0.00173 0.01009 0.00837 -0.24341 D9 0.56620 -0.00009 -0.00672 -0.00812 -0.01485 0.55135 D10 2.69717 -0.00004 -0.00682 -0.00906 -0.01590 2.68127 D11 -1.52936 -0.00006 -0.00871 -0.00984 -0.01855 -1.54791 D12 -2.62655 -0.00006 -0.00816 -0.00686 -0.01503 -2.64158 D13 -0.49559 -0.00001 -0.00826 -0.00780 -0.01607 -0.51166 D14 1.56107 -0.00004 -0.01015 -0.00859 -0.01872 1.54234 D15 -0.79373 0.00014 0.00802 0.01329 0.02133 -0.77240 D16 1.29476 0.00009 0.01017 0.01428 0.02445 1.31921 D17 -2.93130 0.00012 0.00810 0.01446 0.02258 -2.90872 D18 -2.93130 0.00012 0.00810 0.01446 0.02258 -2.90872 D19 -0.84281 0.00007 0.01024 0.01545 0.02570 -0.81711 D20 1.21432 0.00009 0.00818 0.01563 0.02383 1.23815 D21 1.29476 0.00009 0.01017 0.01428 0.02445 1.31921 D22 -2.89994 0.00005 0.01231 0.01527 0.02756 -2.87238 D23 -0.84281 0.00007 0.01024 0.01545 0.02570 -0.81711 D24 0.56620 -0.00009 -0.00672 -0.00812 -0.01485 0.55135 D25 -2.62655 -0.00006 -0.00816 -0.00686 -0.01503 -2.64158 D26 -1.52936 -0.00006 -0.00871 -0.00984 -0.01855 -1.54791 D27 1.56107 -0.00004 -0.01015 -0.00859 -0.01872 1.54234 D28 2.69717 -0.00004 -0.00682 -0.00906 -0.01590 2.68127 D29 -0.49559 -0.00001 -0.00826 -0.00780 -0.01607 -0.51166 D30 -0.02935 0.00001 0.00254 -0.00214 0.00040 -0.02894 D31 3.10099 0.00002 0.00333 -0.00328 0.00006 3.10105 D32 -3.11830 -0.00002 0.00404 -0.00342 0.00061 -3.11769 D33 0.01204 -0.00001 0.00483 -0.00457 0.00027 0.01230 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.039660 0.001800 NO RMS Displacement 0.011522 0.001200 NO Predicted change in Energy=-1.589648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254694 -0.600349 0.217485 2 6 0 4.476027 -0.389922 -0.243050 3 6 0 5.143256 0.963581 -0.070174 4 6 0 4.675273 1.648140 1.232040 5 6 0 3.171271 1.521821 1.402555 6 6 0 2.529541 0.462460 0.939994 7 1 0 6.221160 0.855816 -0.061561 8 1 0 5.002391 -1.149756 -0.788501 9 1 0 2.759314 -1.540344 0.068830 10 1 0 5.162687 1.176327 2.083300 11 1 0 4.969098 2.690819 1.224919 12 1 0 2.655694 2.289008 1.948018 13 1 0 1.473285 0.344924 1.086962 14 1 0 4.883590 1.590618 -0.921187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322129 0.000000 3 C 2.468865 1.518898 0.000000 4 C 2.846589 2.523744 1.543823 0.000000 5 C 2.432069 2.839923 2.523744 1.518898 0.000000 6 C 1.475612 2.432069 2.846589 2.468865 1.322129 7 H 3.316354 2.151811 1.083312 2.165860 3.448046 8 H 2.090048 1.073277 2.236523 3.466672 3.910377 9 H 1.072889 2.089938 3.460079 3.897485 3.365322 10 H 3.205976 2.887307 2.164045 1.088496 2.132725 11 H 3.845243 3.448046 2.165860 1.083312 2.151811 12 H 3.420808 3.910377 3.466672 2.236523 1.073277 13 H 2.196122 3.365322 3.897485 3.460079 2.089938 14 H 2.958076 2.132725 1.088496 2.164045 2.887307 6 7 8 9 10 6 C 0.000000 7 H 3.845243 0.000000 8 H 3.420808 2.456860 0.000000 9 H 2.196122 4.212240 2.432893 0.000000 10 H 2.958076 2.413198 3.699135 4.149048 0.000000 11 H 3.316354 2.567085 4.336472 4.911460 1.751566 12 H 2.090048 4.336472 4.982030 4.266851 2.746156 13 H 1.072889 4.911460 4.266851 2.498940 3.910960 14 H 3.205976 1.751566 2.746156 3.910960 3.045730 11 12 13 14 11 H 0.000000 12 H 2.456860 0.000000 13 H 4.212240 2.432893 0.000000 14 H 2.413198 3.699135 4.149048 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 0.051623 0.735998 -1.247977 2 6 0 -0.051623 1.419023 -0.120661 3 6 0 -0.316214 0.704171 1.193124 4 6 0 0.316214 -0.704171 1.193124 5 6 0 0.051623 -1.419023 -0.120661 6 6 0 -0.051623 -0.735998 -1.247977 7 1 0 0.072833 1.281475 2.023140 8 1 0 0.000486 2.491015 -0.114134 9 1 0 0.201606 1.233098 -2.186853 10 1 0 1.392403 -0.616711 1.330932 11 1 0 -0.072833 -1.281475 2.023140 12 1 0 -0.000486 -2.491015 -0.114134 13 1 0 -0.201606 -1.233098 -2.186853 14 1 0 -1.392403 0.616711 1.330932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0918610 5.0840200 2.7054054 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7341153752 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.72D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.738934 0.000000 0.000000 0.673778 Ang= 84.72 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4674070. 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(RHF) = -230.543231090 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 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=4641083. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.40D-15 4.17D-09 XBig12= 1.90D+01 2.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.40D-15 4.17D-09 XBig12= 1.08D+00 2.26D-01. 24 vectors produced by pass 2 Test12= 4.40D-15 4.17D-09 XBig12= 5.15D-02 6.80D-02. 24 vectors produced by pass 3 Test12= 4.40D-15 4.17D-09 XBig12= 6.01D-04 4.05D-03. 24 vectors produced by pass 4 Test12= 4.40D-15 4.17D-09 XBig12= 3.34D-06 4.30D-04. 24 vectors produced by pass 5 Test12= 4.40D-15 4.17D-09 XBig12= 2.64D-08 3.26D-05. 20 vectors produced by pass 6 Test12= 4.40D-15 4.17D-09 XBig12= 1.45D-10 1.48D-06. 3 vectors produced by pass 7 Test12= 4.40D-15 4.17D-09 XBig12= 7.10D-13 1.45D-07. 2 vectors produced by pass 8 Test12= 4.40D-15 4.17D-09 XBig12= 3.97D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 169 with 24 vectors. Isotropic polarizability for W= 0.000000 52.12 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. Calling FoFJK, ICntrl= 100127 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 0.000003669 -0.000013984 -0.000004498 2 6 -0.000023340 0.000005874 -0.000034652 3 6 0.000047061 -0.000022699 0.000012229 4 6 -0.000003902 0.000052115 -0.000012182 5 6 -0.000003118 -0.000023907 0.000034624 6 6 -0.000011681 0.000008523 0.000004489 7 1 0.000001572 -0.000014499 -0.000003502 8 1 0.000000551 -0.000000793 0.000001602 9 1 0.000000052 -0.000000705 0.000002634 10 1 -0.000000944 0.000004860 -0.000003469 11 1 -0.000012926 0.000006761 0.000003489 12 1 -0.000000534 0.000000805 -0.000001602 13 1 -0.000000633 0.000000308 -0.000002634 14 1 0.000004173 -0.000002659 0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052115 RMS 0.000015677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034043 RMS 0.000008329 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.63D-05 DEPred=-1.59D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 1.4270D+00 2.8416D-01 Trust test= 1.03D+00 RLast= 9.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00851 0.01464 0.02189 0.02453 Eigenvalues --- 0.03163 0.03353 0.04469 0.04903 0.05264 Eigenvalues --- 0.06174 0.08589 0.09477 0.10823 0.12247 Eigenvalues --- 0.13107 0.13679 0.14563 0.14736 0.20809 Eigenvalues --- 0.21231 0.24334 0.26943 0.28694 0.30100 Eigenvalues --- 0.33944 0.35969 0.36020 0.37474 0.37731 Eigenvalues --- 0.39676 0.39722 0.39846 0.39921 0.66239 Eigenvalues --- 0.68337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.64770604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09681 -0.09617 -0.00064 Iteration 1 RMS(Cart)= 0.00112209 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 8.94D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49846 0.00001 -0.00004 0.00000 -0.00004 2.49842 R2 2.78850 0.00002 -0.00004 0.00005 0.00001 2.78852 R3 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 R4 2.87030 0.00001 -0.00002 0.00003 0.00001 2.87031 R5 2.02820 0.00000 0.00001 0.00000 0.00001 2.02821 R6 2.91740 0.00003 0.00016 0.00008 0.00024 2.91764 R7 2.04716 0.00000 0.00001 0.00000 0.00001 2.04717 R8 2.05696 -0.00001 -0.00002 0.00001 -0.00002 2.05694 R9 2.87030 0.00001 -0.00002 0.00003 0.00001 2.87031 R10 2.05696 -0.00001 -0.00002 0.00001 -0.00002 2.05694 R11 2.04716 0.00000 0.00001 0.00000 0.00001 2.04717 R12 2.49846 0.00001 -0.00004 0.00000 -0.00004 2.49842 R13 2.02820 0.00000 0.00001 0.00000 0.00001 2.02821 R14 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 A1 2.10584 0.00000 0.00010 0.00000 0.00009 2.10594 A2 2.11496 0.00000 -0.00005 0.00001 -0.00004 2.11492 A3 2.06233 0.00000 -0.00004 -0.00001 -0.00005 2.06228 A4 2.10363 0.00000 0.00026 0.00004 0.00029 2.10392 A5 2.11459 0.00000 -0.00007 0.00000 -0.00007 2.11452 A6 2.06380 0.00000 -0.00019 -0.00002 -0.00021 2.06358 A7 1.93690 0.00000 0.00043 0.00002 0.00045 1.93734 A8 1.92768 0.00000 -0.00022 0.00003 -0.00019 1.92748 A9 1.89605 -0.00001 -0.00001 -0.00010 -0.00011 1.89594 A10 1.91668 0.00001 -0.00019 0.00012 -0.00007 1.91660 A11 1.90892 -0.00001 0.00009 -0.00008 0.00001 1.90893 A12 1.87642 0.00000 -0.00011 0.00001 -0.00010 1.87632 A13 1.93690 0.00000 0.00043 0.00002 0.00045 1.93734 A14 1.90892 -0.00001 0.00009 -0.00008 0.00001 1.90893 A15 1.91668 0.00001 -0.00019 0.00012 -0.00007 1.91660 A16 1.89605 -0.00001 -0.00001 -0.00010 -0.00011 1.89594 A17 1.92768 0.00000 -0.00022 0.00003 -0.00019 1.92748 A18 1.87642 0.00000 -0.00011 0.00001 -0.00010 1.87632 A19 2.10363 0.00000 0.00026 0.00004 0.00029 2.10392 A20 2.06380 0.00000 -0.00019 -0.00002 -0.00021 2.06358 A21 2.11459 0.00000 -0.00007 0.00000 -0.00007 2.11452 A22 2.10584 0.00000 0.00010 0.00000 0.00009 2.10594 A23 2.06233 0.00000 -0.00004 -0.00001 -0.00005 2.06228 A24 2.11496 0.00000 -0.00005 0.00001 -0.00004 2.11492 D1 -0.02894 0.00000 0.00005 0.00004 0.00009 -0.02885 D2 -3.11769 0.00000 0.00008 -0.00015 -0.00007 -3.11776 D3 3.10105 0.00001 0.00002 0.00009 0.00012 3.10116 D4 0.01230 0.00000 0.00005 -0.00010 -0.00005 0.01226 D5 -0.26593 0.00000 0.00074 0.00000 0.00074 -0.26519 D6 2.88692 0.00000 0.00077 -0.00005 0.00072 2.88764 D7 2.88692 0.00000 0.00077 -0.00005 0.00072 2.88764 D8 -0.24341 0.00000 0.00080 -0.00010 0.00070 -0.24271 D9 0.55135 -0.00002 -0.00147 -0.00012 -0.00160 0.54976 D10 2.68127 0.00000 -0.00157 0.00006 -0.00152 2.67976 D11 -1.54791 -0.00001 -0.00184 0.00003 -0.00181 -1.54972 D12 -2.64158 -0.00001 -0.00149 0.00006 -0.00143 -2.64301 D13 -0.51166 0.00001 -0.00160 0.00025 -0.00135 -0.51301 D14 1.54234 0.00000 -0.00186 0.00021 -0.00165 1.54069 D15 -0.77240 0.00002 0.00210 0.00016 0.00227 -0.77013 D16 1.31921 0.00001 0.00242 0.00000 0.00242 1.32162 D17 -2.90872 0.00001 0.00223 0.00004 0.00226 -2.90646 D18 -2.90872 0.00001 0.00223 0.00004 0.00226 -2.90646 D19 -0.81711 0.00000 0.00254 -0.00013 0.00241 -0.81470 D20 1.23815 0.00001 0.00235 -0.00009 0.00225 1.24040 D21 1.31921 0.00001 0.00242 0.00000 0.00242 1.32162 D22 -2.87238 0.00000 0.00273 -0.00016 0.00257 -2.86981 D23 -0.81711 0.00000 0.00254 -0.00013 0.00241 -0.81470 D24 0.55135 -0.00002 -0.00147 -0.00012 -0.00160 0.54976 D25 -2.64158 -0.00001 -0.00149 0.00006 -0.00143 -2.64301 D26 -1.54791 -0.00001 -0.00184 0.00003 -0.00181 -1.54972 D27 1.54234 0.00000 -0.00186 0.00021 -0.00165 1.54069 D28 2.68127 0.00000 -0.00157 0.00006 -0.00152 2.67976 D29 -0.51166 0.00001 -0.00160 0.00025 -0.00135 -0.51301 D30 -0.02894 0.00000 0.00005 0.00004 0.00009 -0.02885 D31 3.10105 0.00001 0.00002 0.00009 0.00012 3.10116 D32 -3.11769 0.00000 0.00008 -0.00015 -0.00007 -3.11776 D33 0.01230 0.00000 0.00005 -0.00010 -0.00005 0.01226 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003877 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-1.533307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254387 -0.600272 0.217057 2 6 0 4.475695 -0.389850 -0.243491 3 6 0 5.143715 0.963175 -0.069869 4 6 0 4.675063 1.648717 1.231735 5 6 0 3.171216 1.521485 1.402996 6 6 0 2.529500 0.462146 0.940422 7 1 0 6.221516 0.854421 -0.060084 8 1 0 5.001752 -1.149518 -0.789481 9 1 0 2.758786 -1.540057 0.067811 10 1 0 5.163049 1.178379 2.083473 11 1 0 4.967931 2.691663 1.223441 12 1 0 2.655681 2.288325 1.948997 13 1 0 1.473358 0.344326 1.087980 14 1 0 4.885632 1.590205 -0.921357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322110 0.000000 3 C 2.469059 1.518905 0.000000 4 C 2.847076 2.524241 1.543948 0.000000 5 C 2.432123 2.840033 2.524241 1.518905 0.000000 6 C 1.475619 2.432123 2.847076 2.469059 1.322110 7 H 3.316141 2.151683 1.083318 2.165923 3.448174 8 H 2.089993 1.073283 2.236396 3.467298 3.910508 9 H 1.072889 2.089895 3.460204 3.898091 3.365391 10 H 3.207818 2.889041 2.164155 1.088488 2.132644 11 H 3.845241 3.448174 2.165923 1.083318 2.151683 12 H 3.420827 3.910508 3.467298 2.236396 1.073283 13 H 2.196096 3.365391 3.898091 3.460204 2.089895 14 H 2.958908 2.132644 1.088488 2.164155 2.889041 6 7 8 9 10 6 C 0.000000 7 H 3.845241 0.000000 8 H 3.420827 2.456749 0.000000 9 H 2.196096 4.211933 2.432769 0.000000 10 H 2.958908 2.412496 3.701214 4.151297 0.000000 11 H 3.316141 2.567950 4.336781 4.911543 1.751501 12 H 2.089993 4.336781 4.982175 4.266848 2.745352 13 H 1.072889 4.911543 4.266848 2.498793 3.911581 14 H 3.207818 1.751501 2.745352 3.911581 3.045581 11 12 13 14 11 H 0.000000 12 H 2.456749 0.000000 13 H 4.211933 2.432769 0.000000 14 H 2.412496 3.701214 4.151297 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 0.051475 0.736012 -1.248121 2 6 0 -0.051475 1.419083 -0.120828 3 6 0 -0.315308 0.704645 1.193342 4 6 0 0.315308 -0.704645 1.193342 5 6 0 0.051475 -1.419083 -0.120828 6 6 0 -0.051475 -0.736012 -1.248121 7 1 0 0.075402 1.281759 2.022717 8 1 0 0.000508 2.491088 -0.114462 9 1 0 0.201028 1.233118 -2.187062 10 1 0 1.391443 -0.618691 1.332453 11 1 0 -0.075402 -1.281759 2.022717 12 1 0 -0.000508 -2.491088 -0.114462 13 1 0 -0.201028 -1.233118 -2.187062 14 1 0 -1.391443 0.618691 1.332453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0912486 5.0835956 2.7046277 Standard basis: 3-21G (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 35 symmetry adapted basis functions of A symmetry. There are 35 symmetry adapted basis functions of B symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7228216065 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.72D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ht1010\Desktop\da\40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000184 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (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) (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=4674070. 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(RHF) = -230.543231244 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 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=4641083. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.40D-15 4.17D-09 XBig12= 1.90D+01 2.58D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.40D-15 4.17D-09 XBig12= 1.08D+00 2.26D-01. 24 vectors produced by pass 2 Test12= 4.40D-15 4.17D-09 XBig12= 5.15D-02 6.80D-02. 24 vectors produced by pass 3 Test12= 4.40D-15 4.17D-09 XBig12= 6.01D-04 4.05D-03. 24 vectors produced by pass 4 Test12= 4.40D-15 4.17D-09 XBig12= 3.34D-06 4.31D-04. 24 vectors produced by pass 5 Test12= 4.40D-15 4.17D-09 XBig12= 2.64D-08 3.27D-05. 20 vectors produced by pass 6 Test12= 4.40D-15 4.17D-09 XBig12= 1.45D-10 1.48D-06. 3 vectors produced by pass 7 Test12= 4.40D-15 4.17D-09 XBig12= 7.12D-13 1.45D-07. 2 vectors produced by pass 8 Test12= 4.40D-15 4.17D-09 XBig12= 3.97D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 169 with 24 vectors. Isotropic polarizability for W= 0.000000 52.12 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. Calling FoFJK, ICntrl= 100127 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 -0.000000005 -0.000000055 -0.000000047 2 6 -0.000001351 0.000000387 -0.000001602 3 6 0.000002551 -0.000001519 0.000000545 4 6 -0.000000480 0.000002930 -0.000000542 5 6 -0.000000136 -0.000001401 0.000001600 6 6 -0.000000053 0.000000015 0.000000047 7 1 0.000000054 -0.000000631 -0.000000095 8 1 -0.000000028 -0.000000007 0.000000051 9 1 0.000000023 -0.000000007 0.000000098 10 1 -0.000000132 0.000000202 -0.000000240 11 1 -0.000000568 0.000000281 0.000000094 12 1 -0.000000017 -0.000000023 -0.000000051 13 1 0.000000002 0.000000025 -0.000000098 14 1 0.000000139 -0.000000197 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 RMS 0.000000822 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001702 RMS 0.000000411 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. Second derivative matrix not updated -- analytic derivatives used. DE= -1.54D-07 DEPred=-1.53D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.10D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00287 0.00851 0.01463 0.02190 0.02453 Eigenvalues --- 0.03163 0.03353 0.04469 0.04902 0.05263 Eigenvalues --- 0.06167 0.08592 0.09481 0.10830 0.12251 Eigenvalues --- 0.13108 0.13679 0.14564 0.14737 0.20805 Eigenvalues --- 0.21229 0.24337 0.26937 0.28687 0.30101 Eigenvalues --- 0.33947 0.35968 0.36021 0.37472 0.37729 Eigenvalues --- 0.39675 0.39720 0.39845 0.39921 0.66249 Eigenvalues --- 0.68343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05192 -0.05133 -0.00064 0.00005 Iteration 1 RMS(Cart)= 0.00006377 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.33D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49842 0.00000 0.00000 0.00000 0.00000 2.49842 R2 2.78852 0.00000 0.00000 0.00000 0.00000 2.78851 R3 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 R4 2.87031 0.00000 0.00000 0.00000 0.00000 2.87031 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.91764 0.00000 0.00001 0.00000 0.00001 2.91765 R7 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R8 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R9 2.87031 0.00000 0.00000 0.00000 0.00000 2.87031 R10 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R11 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R12 2.49842 0.00000 0.00000 0.00000 0.00000 2.49842 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 A1 2.10594 0.00000 0.00001 0.00000 0.00001 2.10594 A2 2.11492 0.00000 0.00000 0.00000 0.00000 2.11491 A3 2.06228 0.00000 0.00000 0.00000 0.00000 2.06227 A4 2.10392 0.00000 0.00002 0.00000 0.00002 2.10394 A5 2.11452 0.00000 0.00000 0.00000 0.00000 2.11451 A6 2.06358 0.00000 -0.00001 0.00000 -0.00001 2.06357 A7 1.93734 0.00000 0.00002 0.00000 0.00003 1.93737 A8 1.92748 0.00000 -0.00001 0.00000 -0.00001 1.92747 A9 1.89594 0.00000 -0.00001 0.00000 -0.00001 1.89594 A10 1.91660 0.00000 0.00000 0.00000 0.00000 1.91660 A11 1.90893 0.00000 0.00000 0.00000 0.00000 1.90893 A12 1.87632 0.00000 -0.00001 0.00000 -0.00001 1.87631 A13 1.93734 0.00000 0.00002 0.00000 0.00003 1.93737 A14 1.90893 0.00000 0.00000 0.00000 0.00000 1.90893 A15 1.91660 0.00000 0.00000 0.00000 0.00000 1.91660 A16 1.89594 0.00000 -0.00001 0.00000 -0.00001 1.89594 A17 1.92748 0.00000 -0.00001 0.00000 -0.00001 1.92747 A18 1.87632 0.00000 -0.00001 0.00000 -0.00001 1.87631 A19 2.10392 0.00000 0.00002 0.00000 0.00002 2.10394 A20 2.06358 0.00000 -0.00001 0.00000 -0.00001 2.06357 A21 2.11452 0.00000 0.00000 0.00000 0.00000 2.11451 A22 2.10594 0.00000 0.00001 0.00000 0.00001 2.10594 A23 2.06228 0.00000 0.00000 0.00000 0.00000 2.06227 A24 2.11492 0.00000 0.00000 0.00000 0.00000 2.11491 D1 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D2 -3.11776 0.00000 0.00000 0.00000 0.00000 -3.11776 D3 3.10116 0.00000 0.00000 0.00000 0.00000 3.10117 D4 0.01226 0.00000 0.00000 0.00000 0.00000 0.01225 D5 -0.26519 0.00000 0.00004 0.00000 0.00005 -0.26514 D6 2.88764 0.00000 0.00004 0.00000 0.00004 2.88769 D7 2.88764 0.00000 0.00004 0.00000 0.00004 2.88769 D8 -0.24271 0.00000 0.00004 0.00000 0.00004 -0.24267 D9 0.54976 0.00000 -0.00009 0.00000 -0.00009 0.54967 D10 2.67976 0.00000 -0.00009 0.00000 -0.00008 2.67967 D11 -1.54972 0.00000 -0.00010 0.00000 -0.00010 -1.54982 D12 -2.64301 0.00000 -0.00008 0.00000 -0.00008 -2.64310 D13 -0.51301 0.00000 -0.00008 0.00000 -0.00008 -0.51309 D14 1.54069 0.00000 -0.00009 0.00000 -0.00009 1.54060 D15 -0.77013 0.00000 0.00013 0.00000 0.00013 -0.77000 D16 1.32162 0.00000 0.00014 0.00000 0.00014 1.32176 D17 -2.90646 0.00000 0.00013 0.00000 0.00013 -2.90633 D18 -2.90646 0.00000 0.00013 0.00000 0.00013 -2.90633 D19 -0.81470 0.00000 0.00014 0.00000 0.00013 -0.81457 D20 1.24040 0.00000 0.00013 0.00000 0.00012 1.24053 D21 1.32162 0.00000 0.00014 0.00000 0.00014 1.32176 D22 -2.86981 0.00000 0.00014 0.00000 0.00014 -2.86967 D23 -0.81470 0.00000 0.00014 0.00000 0.00013 -0.81457 D24 0.54976 0.00000 -0.00009 0.00000 -0.00009 0.54967 D25 -2.64301 0.00000 -0.00008 0.00000 -0.00008 -2.64310 D26 -1.54972 0.00000 -0.00010 0.00000 -0.00010 -1.54982 D27 1.54069 0.00000 -0.00009 0.00000 -0.00009 1.54060 D28 2.67976 0.00000 -0.00009 0.00000 -0.00008 2.67967 D29 -0.51301 0.00000 -0.00008 0.00000 -0.00008 -0.51309 D30 -0.02885 0.00000 0.00000 0.00000 0.00000 -0.02885 D31 3.10116 0.00000 0.00000 0.00000 0.00000 3.10117 D32 -3.11776 0.00000 0.00000 0.00000 0.00000 -3.11776 D33 0.01226 0.00000 0.00000 0.00000 0.00000 0.01225 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.368601D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4756 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5189 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0733 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5439 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5189 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0833 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3221 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0733 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6612 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.1759 -DE/DX = 0.0 ! ! A3 A(6,1,9) 118.1597 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5459 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.1529 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.2347 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.0016 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.4366 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.6295 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.8133 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3737 -DE/DX = 0.0 ! ! A12 A(7,3,14) 107.5051 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0016 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.3737 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.8133 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.6295 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.4366 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.5051 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5459 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.2347 -DE/DX = 0.0 ! ! A21 A(6,5,12) 121.1529 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6612 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.1597 -DE/DX = 0.0 ! ! A24 A(5,6,13) 121.1759 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.653 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.6343 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 177.6835 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.7022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -15.1941 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 165.4498 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) 165.4498 -DE/DX = 0.0 ! ! D8 D(9,1,6,13) -13.9063 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 31.4987 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 153.5387 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -88.7926 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -151.4335 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -29.3935 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 88.2752 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -44.1252 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 75.7234 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -166.5276 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -166.5276 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -46.679 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 71.07 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 75.7234 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -164.428 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) -46.679 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 31.4987 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -151.4335 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -88.7926 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 88.2752 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 153.5387 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -29.3935 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.653 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) 177.6835 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -178.6343 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.7022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254387 -0.600272 0.217057 2 6 0 4.475695 -0.389850 -0.243491 3 6 0 5.143715 0.963175 -0.069869 4 6 0 4.675063 1.648717 1.231735 5 6 0 3.171216 1.521485 1.402996 6 6 0 2.529500 0.462146 0.940422 7 1 0 6.221516 0.854421 -0.060084 8 1 0 5.001752 -1.149518 -0.789481 9 1 0 2.758786 -1.540057 0.067811 10 1 0 5.163049 1.178379 2.083473 11 1 0 4.967931 2.691663 1.223441 12 1 0 2.655681 2.288325 1.948997 13 1 0 1.473358 0.344326 1.087980 14 1 0 4.885632 1.590205 -0.921357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322110 0.000000 3 C 2.469059 1.518905 0.000000 4 C 2.847076 2.524241 1.543948 0.000000 5 C 2.432123 2.840033 2.524241 1.518905 0.000000 6 C 1.475619 2.432123 2.847076 2.469059 1.322110 7 H 3.316141 2.151683 1.083318 2.165923 3.448174 8 H 2.089993 1.073283 2.236396 3.467298 3.910508 9 H 1.072889 2.089895 3.460204 3.898091 3.365391 10 H 3.207818 2.889041 2.164155 1.088488 2.132644 11 H 3.845241 3.448174 2.165923 1.083318 2.151683 12 H 3.420827 3.910508 3.467298 2.236396 1.073283 13 H 2.196096 3.365391 3.898091 3.460204 2.089895 14 H 2.958908 2.132644 1.088488 2.164155 2.889041 6 7 8 9 10 6 C 0.000000 7 H 3.845241 0.000000 8 H 3.420827 2.456749 0.000000 9 H 2.196096 4.211933 2.432769 0.000000 10 H 2.958908 2.412496 3.701214 4.151297 0.000000 11 H 3.316141 2.567950 4.336781 4.911543 1.751501 12 H 2.089993 4.336781 4.982175 4.266848 2.745352 13 H 1.072889 4.911543 4.266848 2.498793 3.911581 14 H 3.207818 1.751501 2.745352 3.911581 3.045581 11 12 13 14 11 H 0.000000 12 H 2.456749 0.000000 13 H 4.211933 2.432769 0.000000 14 H 2.412496 3.701214 4.151297 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 0.051475 0.736012 -1.248121 2 6 0 -0.051475 1.419083 -0.120828 3 6 0 -0.315308 0.704645 1.193342 4 6 0 0.315308 -0.704645 1.193342 5 6 0 0.051475 -1.419083 -0.120828 6 6 0 -0.051475 -0.736012 -1.248121 7 1 0 0.075402 1.281759 2.022717 8 1 0 0.000508 2.491088 -0.114462 9 1 0 0.201028 1.233118 -2.187062 10 1 0 1.391443 -0.618691 1.332453 11 1 0 -0.075402 -1.281759 2.022717 12 1 0 -0.000508 -2.491088 -0.114462 13 1 0 -0.201028 -1.233118 -2.187062 14 1 0 -1.391443 0.618691 1.332453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0912486 5.0835956 2.7046277 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16845 -11.16844 -11.16703 -11.16683 -11.16492 Alpha occ. eigenvalues -- -11.16444 -1.13128 -1.01191 -1.00468 -0.84945 Alpha occ. eigenvalues -- -0.79925 -0.69309 -0.67161 -0.61057 -0.58516 Alpha occ. eigenvalues -- -0.58261 -0.54156 -0.51344 -0.47040 -0.44599 Alpha occ. eigenvalues -- -0.42385 -0.30293 Alpha virt. eigenvalues -- 0.13617 0.26302 0.26763 0.31574 0.32802 Alpha virt. eigenvalues -- 0.33885 0.35250 0.36140 0.37940 0.40540 Alpha virt. eigenvalues -- 0.42083 0.44454 0.46713 0.55677 0.65777 Alpha virt. eigenvalues -- 0.73587 0.87896 0.92756 0.94362 0.98199 Alpha virt. eigenvalues -- 1.02102 1.03047 1.05131 1.06802 1.09745 Alpha virt. eigenvalues -- 1.10456 1.13193 1.16463 1.18347 1.20762 Alpha virt. eigenvalues -- 1.30489 1.31970 1.33281 1.36881 1.37078 Alpha virt. eigenvalues -- 1.41885 1.43568 1.43733 1.50672 1.57418 Alpha virt. eigenvalues -- 1.67333 1.72842 1.74662 1.81628 2.05950 Alpha virt. eigenvalues -- 2.25839 2.31584 2.60742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232284 0.535914 -0.097451 0.001981 -0.101975 0.341113 2 C 0.535914 5.295633 0.281106 -0.081879 -0.002476 -0.101975 3 C -0.097451 0.281106 5.416455 0.269988 -0.081879 0.001981 4 C 0.001981 -0.081879 0.269988 5.416455 0.281106 -0.097451 5 C -0.101975 -0.002476 -0.081879 0.281106 5.295633 0.535914 6 C 0.341113 -0.101975 0.001981 -0.097451 0.535914 5.232284 7 H 0.003740 -0.043899 0.391798 -0.040209 0.004017 -0.000450 8 H -0.040642 0.405046 -0.031695 0.002023 -0.000182 0.002681 9 H 0.401012 -0.035770 0.002141 0.000102 0.001904 -0.031389 10 H 0.002092 0.003466 -0.046091 0.380479 -0.054201 -0.001220 11 H -0.000450 0.004017 -0.040209 0.391798 -0.043899 0.003740 12 H 0.002681 -0.000182 0.002023 -0.031695 0.405046 -0.040642 13 H -0.031389 0.001904 0.000102 0.002141 -0.035770 0.401012 14 H -0.001220 -0.054201 0.380479 -0.046091 0.003466 0.002092 7 8 9 10 11 12 1 C 0.003740 -0.040642 0.401012 0.002092 -0.000450 0.002681 2 C -0.043899 0.405046 -0.035770 0.003466 0.004017 -0.000182 3 C 0.391798 -0.031695 0.002141 -0.046091 -0.040209 0.002023 4 C -0.040209 0.002023 0.000102 0.380479 0.391798 -0.031695 5 C 0.004017 -0.000182 0.001904 -0.054201 -0.043899 0.405046 6 C -0.000450 0.002681 -0.031389 -0.001220 0.003740 -0.040642 7 H 0.497556 -0.002244 -0.000029 -0.002768 -0.001066 -0.000019 8 H -0.002244 0.439941 -0.001906 -0.000023 -0.000019 0.000001 9 H -0.000029 -0.001906 0.434760 -0.000005 0.000000 -0.000036 10 H -0.002768 -0.000023 -0.000005 0.509019 -0.024242 0.000778 11 H -0.001066 -0.000019 0.000000 -0.024242 0.497556 -0.002244 12 H -0.000019 0.000001 -0.000036 0.000778 -0.002244 0.439941 13 H 0.000000 -0.000036 -0.000543 -0.000052 -0.000029 -0.001906 14 H -0.024242 0.000778 -0.000052 0.003527 -0.002768 -0.000023 13 14 1 C -0.031389 -0.001220 2 C 0.001904 -0.054201 3 C 0.000102 0.380479 4 C 0.002141 -0.046091 5 C -0.035770 0.003466 6 C 0.401012 0.002092 7 H 0.000000 -0.024242 8 H -0.000036 0.000778 9 H -0.000543 -0.000052 10 H -0.000052 0.003527 11 H -0.000029 -0.002768 12 H -0.001906 -0.000023 13 H 0.434760 -0.000005 14 H -0.000005 0.509019 Mulliken charges: 1 1 C -0.247689 2 C -0.206705 3 C -0.448749 4 C -0.448749 5 C -0.206705 6 C -0.247689 7 H 0.217815 8 H 0.226277 9 H 0.229811 10 H 0.229240 11 H 0.217815 12 H 0.226277 13 H 0.229811 14 H 0.229240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017878 2 C 0.019572 3 C -0.001694 4 C -0.001694 5 C 0.019572 6 C -0.017878 APT charges: 1 1 C -0.030495 2 C -0.065046 3 C 0.082937 4 C 0.082937 5 C -0.065046 6 C -0.030495 7 H -0.013664 8 H 0.020331 9 H 0.028203 10 H -0.022266 11 H -0.013664 12 H 0.020331 13 H 0.028203 14 H -0.022266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002292 2 C -0.044715 3 C 0.047007 4 C 0.047007 5 C -0.044715 6 C -0.002292 Electronic spatial extent (au): = 505.3471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3899 Tot= 0.3899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3661 YY= -34.8522 ZZ= -34.6724 XY= 0.2454 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7358 YY= 1.7780 ZZ= 1.9578 XY= 0.2454 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6651 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4866 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1260 XYZ= -0.8186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5733 YYYY= -283.6434 ZZZZ= -297.2080 XXXY= 9.6150 XXXZ= 0.0000 YYYX= 12.7415 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.2160 XXZZ= -66.5257 YYZZ= -99.1113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9562 N-N= 2.197228216065D+02 E-N=-9.754114796999D+02 KE= 2.301551066282D+02 Symmetry A KE= 1.175861804670D+02 Symmetry B KE= 1.125689261612D+02 Exact polarizability: 29.627 -1.056 62.165 0.000 0.000 64.562 Approx polarizability: 27.471 -0.079 53.311 0.000 0.000 57.888 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.6715 -0.5160 -0.0302 0.0055 0.0066 0.1598 Low frequencies --- 198.2883 329.7877 527.2841 Diagonal vibrational polarizability: 5.8330508 1.0115195 0.6728430 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 -- 198.2883 329.7877 527.2841 Red. masses -- 1.7979 2.2064 2.7652 Frc consts -- 0.0417 0.1414 0.4530 IR Inten -- 0.2220 0.8850 7.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 -0.13 0.02 -0.02 -0.03 -0.11 0.11 2 6 0.05 -0.01 0.03 0.18 0.01 0.00 0.06 -0.05 0.10 3 6 -0.13 -0.07 -0.04 -0.04 -0.02 -0.06 -0.08 0.13 0.13 4 6 0.13 0.07 -0.04 -0.04 -0.02 0.06 -0.08 0.13 -0.13 5 6 -0.05 0.01 0.03 0.18 0.01 0.00 0.06 -0.05 -0.10 6 6 -0.09 0.01 0.02 -0.13 0.02 0.02 -0.03 -0.11 -0.11 7 1 -0.41 -0.03 0.07 -0.29 -0.03 0.06 0.19 0.02 0.08 8 1 0.17 -0.02 0.06 0.45 0.00 0.05 0.34 -0.06 -0.02 9 1 0.25 -0.02 0.04 -0.14 -0.02 -0.04 0.14 -0.05 0.17 10 1 0.15 0.30 -0.28 -0.07 -0.08 0.34 -0.07 0.33 -0.30 11 1 0.41 0.03 0.07 -0.29 -0.03 -0.06 0.19 0.02 -0.08 12 1 -0.17 0.02 0.06 0.45 0.00 -0.05 0.34 -0.06 0.02 13 1 -0.25 0.02 0.04 -0.14 -0.02 0.04 0.14 -0.05 -0.17 14 1 -0.15 -0.30 -0.28 -0.07 -0.08 -0.34 -0.07 0.33 0.30 4 5 6 A A B Frequencies -- 571.1361 623.5148 764.7360 Red. masses -- 2.0742 5.3838 1.3395 Frc consts -- 0.3986 1.2332 0.4616 IR Inten -- 0.0987 0.2878 84.8655 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.01 0.01 0.04 0.21 0.03 -0.05 0.07 2 6 -0.14 0.00 -0.03 -0.02 0.33 0.01 0.04 0.00 0.05 3 6 -0.01 0.02 0.01 0.02 0.07 -0.19 0.02 0.05 0.01 4 6 0.01 -0.02 0.01 -0.02 -0.07 -0.19 0.02 0.05 -0.01 5 6 0.14 0.00 -0.03 0.02 -0.33 0.01 0.04 0.00 -0.05 6 6 -0.16 0.01 0.01 -0.01 -0.04 0.21 0.03 -0.05 -0.07 7 1 0.22 0.06 -0.12 0.02 -0.18 -0.01 -0.22 0.03 0.14 8 1 -0.04 0.00 -0.02 -0.20 0.34 -0.07 -0.42 0.02 -0.10 9 1 0.53 -0.06 0.05 -0.07 -0.20 0.06 -0.42 0.04 0.04 10 1 -0.03 -0.07 0.29 -0.02 -0.07 -0.22 -0.01 -0.05 0.23 11 1 -0.22 -0.06 -0.12 -0.02 0.18 -0.01 -0.22 0.03 -0.14 12 1 0.04 0.00 -0.02 0.20 -0.34 -0.07 -0.42 0.02 0.10 13 1 -0.53 0.06 0.05 0.07 0.20 0.06 -0.42 0.04 -0.04 14 1 0.03 0.07 0.29 0.02 0.07 -0.22 -0.01 -0.05 -0.23 7 8 9 B A A Frequencies -- 844.1208 868.5056 897.9141 Red. masses -- 1.5610 2.9635 1.6184 Frc consts -- 0.6553 1.3170 0.7688 IR Inten -- 30.3214 0.0565 3.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.08 -0.05 0.07 0.11 -0.03 -0.02 2 6 0.09 -0.03 -0.02 0.01 -0.14 0.08 0.04 0.01 -0.04 3 6 -0.08 -0.04 0.01 0.09 -0.12 -0.16 -0.01 0.06 0.09 4 6 -0.08 -0.04 -0.01 -0.09 0.12 -0.16 0.01 -0.06 0.09 5 6 0.09 -0.03 0.02 -0.01 0.14 0.08 -0.04 -0.01 -0.04 6 6 0.02 0.05 0.07 -0.08 0.05 0.07 -0.11 0.03 -0.02 7 1 0.28 -0.14 -0.09 0.18 -0.19 -0.15 -0.18 0.10 0.13 8 1 -0.22 -0.02 0.03 -0.48 -0.13 0.13 -0.53 0.05 -0.21 9 1 -0.34 0.04 -0.14 -0.19 0.02 0.08 -0.25 -0.04 -0.09 10 1 -0.08 0.38 -0.18 -0.09 0.02 -0.08 0.03 -0.01 -0.12 11 1 0.28 -0.14 0.09 -0.18 0.19 -0.15 0.18 -0.10 0.13 12 1 -0.22 -0.02 -0.03 0.48 0.13 0.13 0.53 -0.05 -0.21 13 1 -0.34 0.04 0.14 0.19 -0.02 0.08 0.25 0.04 -0.09 14 1 -0.08 0.38 0.18 0.09 -0.02 -0.08 -0.03 0.01 -0.12 10 11 12 B A B Frequencies -- 965.8684 988.4479 1105.4097 Red. masses -- 2.5766 3.1178 3.0633 Frc consts -- 1.4162 1.7948 2.2054 IR Inten -- 6.5221 0.5456 5.5743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 0.07 0.24 -0.12 -0.05 -0.08 0.15 2 6 0.02 0.16 -0.09 0.01 0.08 0.05 0.04 0.16 0.00 3 6 -0.03 -0.06 0.18 0.04 -0.09 0.03 -0.01 -0.09 -0.15 4 6 -0.03 -0.06 -0.18 -0.04 0.09 0.03 -0.01 -0.09 0.15 5 6 0.02 0.16 0.09 -0.01 -0.08 0.05 0.04 0.16 0.00 6 6 0.01 -0.05 0.04 -0.07 -0.24 -0.12 -0.05 -0.08 -0.15 7 1 -0.07 -0.29 0.36 0.04 -0.15 0.08 0.27 -0.20 -0.20 8 1 0.01 0.16 -0.26 -0.21 0.10 0.38 -0.24 0.18 -0.07 9 1 -0.02 -0.24 -0.15 0.01 0.40 -0.06 0.21 -0.13 0.17 10 1 -0.02 -0.19 -0.08 -0.05 0.09 0.05 -0.01 0.26 -0.04 11 1 -0.07 -0.29 -0.36 -0.04 0.15 0.08 0.27 -0.20 0.20 12 1 0.01 0.16 0.26 0.21 -0.10 0.38 -0.24 0.18 0.07 13 1 -0.02 -0.24 0.15 -0.01 -0.40 -0.06 0.21 -0.13 -0.17 14 1 -0.02 -0.19 0.08 0.05 -0.09 0.05 -0.01 0.26 0.04 13 14 15 A A B Frequencies -- 1116.8148 1133.6438 1148.8069 Red. masses -- 2.2323 1.4656 1.3574 Frc consts -- 1.6405 1.1097 1.0555 IR Inten -- 0.2339 0.3158 0.4463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 -0.07 -0.01 -0.01 0.07 -0.02 0.05 2 6 0.01 -0.07 0.08 -0.01 -0.01 -0.01 -0.06 0.04 -0.01 3 6 -0.05 0.18 -0.07 0.12 -0.01 0.03 -0.01 -0.02 -0.04 4 6 0.05 -0.18 -0.07 -0.12 0.01 0.03 -0.01 -0.02 0.04 5 6 -0.01 0.07 0.08 0.01 0.01 -0.01 -0.06 0.04 0.01 6 6 0.02 -0.07 0.00 0.07 0.01 -0.01 0.07 -0.02 -0.05 7 1 -0.11 0.32 -0.14 -0.19 -0.04 0.20 0.05 0.01 -0.08 8 1 -0.16 -0.06 0.11 -0.19 0.00 -0.07 0.45 0.01 0.03 9 1 0.16 0.32 0.16 0.50 -0.05 0.06 -0.51 0.03 -0.02 10 1 0.07 -0.27 -0.19 -0.08 0.09 -0.30 0.01 -0.04 -0.08 11 1 0.11 -0.32 -0.14 0.19 0.04 0.20 0.05 0.01 0.08 12 1 0.16 0.06 0.11 0.19 0.00 -0.07 0.45 0.01 -0.03 13 1 -0.16 -0.32 0.16 -0.50 0.05 0.06 -0.51 0.03 0.02 14 1 -0.07 0.27 -0.19 0.08 -0.09 -0.30 0.01 -0.04 0.08 16 17 18 A A B Frequencies -- 1180.8538 1310.9915 1333.9575 Red. masses -- 1.7296 1.0262 1.1100 Frc consts -- 1.4209 1.0392 1.1637 IR Inten -- 0.7341 0.1214 0.0987 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.01 0.00 0.01 0.01 -0.03 -0.02 2 6 -0.12 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.03 0.04 3 6 0.10 0.04 0.00 -0.02 0.01 -0.01 0.01 0.02 0.00 4 6 -0.10 -0.04 0.00 0.02 -0.01 -0.01 0.01 0.02 0.00 5 6 0.12 0.02 0.00 0.00 0.01 0.00 -0.02 0.03 -0.04 6 6 -0.08 0.00 0.01 -0.01 0.00 0.01 0.01 -0.03 0.02 7 1 -0.20 0.07 0.12 0.07 -0.32 0.18 -0.04 0.01 0.03 8 1 0.42 -0.05 0.07 0.05 -0.01 -0.42 -0.04 0.03 0.53 9 1 -0.34 0.11 0.00 0.00 0.37 0.20 -0.01 -0.38 -0.21 10 1 -0.06 0.05 -0.30 0.00 0.04 0.05 -0.01 0.11 0.08 11 1 0.20 -0.07 0.12 -0.07 0.32 0.18 -0.04 0.01 -0.03 12 1 -0.42 0.05 0.07 -0.05 0.01 -0.42 -0.04 0.03 -0.53 13 1 0.34 -0.11 0.00 0.00 -0.37 0.20 -0.01 -0.38 0.21 14 1 0.06 -0.05 -0.30 0.00 -0.04 0.05 -0.01 0.11 -0.08 19 20 21 B A A Frequencies -- 1341.7928 1400.7169 1482.8348 Red. masses -- 1.1477 1.2061 1.3140 Frc consts -- 1.2175 1.3943 1.7023 IR Inten -- 7.0984 5.2393 2.1630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 0.04 0.00 0.00 -0.02 2 6 0.06 0.02 0.01 0.02 0.02 -0.03 0.02 -0.01 0.03 3 6 -0.05 0.01 -0.01 0.04 -0.06 0.01 0.02 0.10 -0.04 4 6 -0.05 0.01 0.01 -0.04 0.06 0.01 -0.02 -0.10 -0.04 5 6 0.06 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 0.01 0.03 6 6 0.00 -0.01 0.00 0.01 -0.02 0.04 0.00 0.00 -0.02 7 1 0.01 0.26 -0.21 -0.05 0.45 -0.30 0.01 -0.03 0.06 8 1 -0.12 0.03 0.08 0.01 0.02 -0.23 -0.02 -0.01 0.07 9 1 -0.03 -0.09 -0.05 -0.01 0.23 0.16 -0.01 -0.10 -0.07 10 1 0.04 -0.46 -0.37 -0.06 0.23 0.07 -0.12 0.61 0.26 11 1 0.01 0.26 0.21 0.05 -0.45 -0.30 -0.01 0.03 0.06 12 1 -0.12 0.03 -0.08 -0.01 -0.02 -0.23 0.02 0.01 0.07 13 1 -0.03 -0.09 0.05 0.01 -0.23 0.16 0.01 0.10 -0.07 14 1 0.04 -0.46 0.37 0.06 -0.23 0.07 0.12 -0.61 0.26 22 23 24 B B A Frequencies -- 1511.8931 1537.8127 1572.3315 Red. masses -- 1.3049 1.4165 1.5055 Frc consts -- 1.7573 1.9736 2.1929 IR Inten -- 4.6076 3.7083 1.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 0.06 0.01 -0.01 -0.12 0.00 2 6 0.00 -0.01 -0.03 -0.02 -0.03 0.09 0.02 0.04 -0.08 3 6 -0.01 0.08 -0.07 0.00 0.03 -0.06 0.00 0.01 0.01 4 6 -0.01 0.08 0.07 0.00 0.03 0.06 0.00 -0.01 0.01 5 6 0.00 -0.01 0.03 -0.02 -0.03 -0.09 -0.02 -0.04 -0.08 6 6 0.00 -0.03 0.02 0.01 0.06 -0.01 0.01 0.12 0.00 7 1 0.08 -0.47 0.27 0.05 -0.24 0.10 -0.03 -0.05 0.07 8 1 -0.03 -0.01 0.24 0.05 -0.03 -0.40 -0.07 0.04 0.49 9 1 0.00 0.21 0.10 0.00 -0.42 -0.25 0.00 0.38 0.27 10 1 0.04 -0.22 -0.15 0.03 -0.08 -0.08 -0.01 0.03 0.07 11 1 0.08 -0.47 -0.27 0.05 -0.24 -0.10 0.03 0.05 0.07 12 1 -0.03 -0.01 -0.24 0.05 -0.03 0.40 0.07 -0.04 0.49 13 1 0.00 0.21 -0.10 0.00 -0.42 0.25 0.00 -0.38 0.27 14 1 0.04 -0.22 0.15 0.03 -0.08 0.08 0.01 -0.03 0.07 25 26 27 B A A Frequencies -- 1637.7565 1646.8106 1803.5504 Red. masses -- 1.0808 1.0957 6.6461 Frc consts -- 1.7080 1.7508 12.7372 IR Inten -- 2.8305 3.3498 1.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.01 0.02 -0.25 -0.25 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.16 0.32 3 6 -0.03 0.03 0.04 -0.03 0.02 0.05 0.01 -0.02 -0.02 4 6 -0.03 0.03 -0.04 0.03 -0.02 0.05 -0.01 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.16 0.32 6 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 0.25 -0.25 7 1 0.47 -0.06 -0.16 0.47 -0.05 -0.16 0.06 0.21 -0.21 8 1 0.00 0.00 0.01 0.00 0.00 0.04 0.06 0.21 -0.24 9 1 0.00 -0.03 -0.01 0.00 0.01 0.01 0.03 0.17 -0.07 10 1 -0.05 -0.25 0.43 0.06 0.22 -0.44 0.01 -0.02 -0.10 11 1 0.47 -0.06 0.16 -0.47 0.05 -0.16 -0.06 -0.21 -0.21 12 1 0.00 0.00 -0.01 0.00 0.00 0.04 -0.06 -0.21 -0.24 13 1 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.03 -0.17 -0.07 14 1 -0.05 -0.25 -0.43 -0.06 -0.22 -0.44 -0.01 0.02 -0.10 28 29 30 B A B Frequencies -- 1861.4206 3172.0023 3180.4327 Red. masses -- 5.0215 1.0732 1.0642 Frc consts -- 10.2512 6.3619 6.3421 IR Inten -- 1.3980 10.4960 44.1006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.12 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.05 0.00 -0.01 -0.04 0.01 0.02 4 6 0.00 0.01 -0.03 -0.05 0.00 -0.01 -0.04 0.01 -0.02 5 6 0.03 -0.12 0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.06 0.13 0.05 0.05 0.06 -0.11 -0.13 -0.19 8 1 -0.06 -0.17 0.25 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.08 0.69 0.06 0.09 0.65 0.06 0.08 11 1 -0.10 -0.06 -0.13 -0.05 -0.05 0.06 -0.11 -0.13 0.19 12 1 -0.06 -0.17 -0.25 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.08 -0.69 -0.06 0.09 0.65 0.06 -0.08 31 32 33 A B B Frequencies -- 3244.6200 3246.2701 3335.1713 Red. masses -- 1.0867 1.0973 1.0844 Frc consts -- 6.7402 6.8129 7.1067 IR Inten -- 37.5474 24.6531 0.2575 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 0.01 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 -0.03 -0.03 -0.04 -0.04 -0.03 -0.04 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 -0.04 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 7 1 0.26 0.37 0.53 0.24 0.35 0.50 0.01 0.02 0.03 8 1 0.00 -0.05 0.00 0.00 -0.04 0.00 0.02 0.45 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.25 0.48 10 1 -0.07 0.00 -0.02 0.24 0.01 0.04 0.00 0.00 0.00 11 1 -0.26 -0.37 0.53 0.24 0.35 -0.50 0.01 0.02 -0.03 12 1 0.00 0.05 0.00 0.00 -0.04 0.00 0.02 0.45 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.25 -0.48 14 1 0.07 0.00 -0.02 0.24 0.01 -0.04 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3342.1447 3360.7770 3372.8398 Red. masses -- 1.0856 1.0988 1.1006 Frc consts -- 7.1443 7.3121 7.3765 IR Inten -- 4.9195 49.2215 18.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.01 0.01 -0.04 -0.01 -0.02 0.05 2 6 0.00 -0.05 0.00 0.00 0.05 0.01 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.05 0.00 0.00 0.05 -0.01 0.00 0.04 0.00 6 6 0.00 -0.02 -0.03 0.01 0.01 0.04 0.01 0.02 0.05 7 1 0.02 0.02 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.03 8 1 0.03 0.58 0.01 -0.03 -0.54 -0.01 0.02 0.40 0.01 9 1 -0.06 -0.19 0.35 -0.06 -0.20 0.40 0.08 0.27 -0.51 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.02 -0.02 0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.03 12 1 -0.03 -0.58 0.01 -0.03 -0.54 0.01 -0.02 -0.40 0.01 13 1 0.06 0.19 0.35 -0.06 -0.20 -0.40 -0.08 -0.27 -0.51 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - 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 -- 354.47910 355.01274 667.27897 X -0.08265 0.00000 0.99658 Y 0.99658 0.00000 0.08265 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24434 0.24397 0.12980 Rotational constants (GHZ): 5.09125 5.08360 2.70463 Zero-point vibrational energy 346685.3 (Joules/Mol) 82.85978 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 285.29 474.49 758.64 821.74 897.10 (Kelvin) 1100.28 1214.50 1249.58 1291.90 1389.67 1422.15 1590.44 1606.85 1631.06 1652.87 1698.98 1886.22 1919.26 1930.54 2015.32 2133.47 2175.27 2212.57 2262.23 2356.36 2369.39 2594.90 2678.17 4563.80 4575.93 4668.28 4670.65 4798.56 4808.59 4835.40 4852.76 Zero-point correction= 0.132045 (Hartree/Particle) Thermal correction to Energy= 0.136877 Thermal correction to Enthalpy= 0.137821 Thermal correction to Gibbs Free Energy= 0.104627 Sum of electronic and zero-point Energies= -230.411186 Sum of electronic and thermal Energies= -230.406354 Sum of electronic and thermal Enthalpies= -230.405410 Sum of electronic and thermal Free Energies= -230.438605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.892 18.003 69.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.555 Vibrational 84.114 12.041 6.254 Vibration 1 0.637 1.842 2.149 Vibration 2 0.713 1.616 1.261 Vibration 3 0.882 1.190 0.593 Vibration 4 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.750215D-48 -48.124814 -110.811480 Total V=0 0.409029D+13 12.611754 29.039637 Vib (Bot) 0.513687D-60 -60.289301 -138.821246 Vib (Bot) 1 0.100624D+01 0.002701 0.006219 Vib (Bot) 2 0.566639D+00 -0.246693 -0.568032 Vib (Bot) 3 0.304074D+00 -0.517021 -1.190485 Vib (Bot) 4 0.269170D+00 -0.569974 -1.312413 Vib (V=0) 0.280070D+01 0.447267 1.029870 Vib (V=0) 1 0.162362D+01 0.210484 0.484656 Vib (V=0) 2 0.125570D+01 0.098885 0.227692 Vib (V=0) 3 0.108520D+01 0.035510 0.081766 Vib (V=0) 4 0.106785D+01 0.028510 0.065646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.518666D+05 4.714887 10.856429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000005 -0.000000055 -0.000000047 2 6 -0.000001351 0.000000387 -0.000001602 3 6 0.000002551 -0.000001519 0.000000545 4 6 -0.000000480 0.000002930 -0.000000542 5 6 -0.000000136 -0.000001401 0.000001600 6 6 -0.000000053 0.000000015 0.000000047 7 1 0.000000054 -0.000000631 -0.000000095 8 1 -0.000000028 -0.000000007 0.000000051 9 1 0.000000023 -0.000000007 0.000000098 10 1 -0.000000132 0.000000202 -0.000000240 11 1 -0.000000568 0.000000281 0.000000094 12 1 -0.000000017 -0.000000023 -0.000000051 13 1 0.000000002 0.000000025 -0.000000098 14 1 0.000000139 -0.000000197 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 RMS 0.000000822 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H8|HT1010|01-Nov-2013| 0||# opt=calcall hf/3-21g geom=connectivity||Title Card Required||0,1| C,3.2543872843,-0.6002720438,0.2170573074|C,4.4756945919,-0.3898501346 ,-0.2434908838|C,5.1437153352,0.963174569,-0.0698687327|C,4.6750626408 ,1.6487165192,1.231735076|C,3.1712161582,1.5214852586,1.4029956276|C,2 .5294997687,0.4621463342,0.9404216608|H,6.2215161593,0.8544206179,-0.0 600838387|H,5.0017517882,-1.1495179929,-0.7894807801|H,2.758785739,-1. 5400568107,0.0678113788|H,5.1630489866,1.178378616,2.0834733116|H,4.96 79313062,2.6916627925,1.2234405919|H,2.655681063,2.2883245511,1.948996 9653|H,1.4733579592,0.3443262306,1.0879802872|H,4.8856322039,1.5902051 099,-0.9213569809||Version=EM64W-G09RevD.01|State=1-A|HF=-230.5432312| RMSD=4.595e-009|RMSF=8.222e-007|ZeroPoint=0.1320455|Thermal=0.1368771| Dipole=0.126741,0.0863815,0.0001378|DipoleDeriv=-0.1432825,0.0986073,0 .0215633,-0.0206423,0.1830119,0.1920538,-0.0464634,0.0731179,-0.131213 1,-0.024278,0.0454705,-0.0749083,0.116228,-0.0008699,-0.0201608,-0.130 8077,0.0797439,-0.1699909,0.1490165,-0.0551468,-0.0044348,-0.0197557,0 .006826,-0.0961259,0.0714785,-0.1016441,0.0929695,0.0001077,0.0387092, 0.090993,0.0032331,0.1556343,-0.0309508,0.0683368,-0.1035729,0.0930701 ,0.0509995,0.0863737,0.0465693,0.0158212,-0.0763932,0.0624684,-0.02605 08,0.1511306,-0.1697451,0.1662756,-0.1420235,-0.1863421,-0.0228819,-0. 1263153,0.0501221,-0.0506481,0.0697748,-0.1314441,-0.1666698,0.0027395 ,0.0267971,0.0279768,0.0615364,-0.0048118,-0.0013648,-0.0014044,0.0641 408,0.0276263,0.0443486,0.0797167,0.0252327,-0.0524353,-0.1019292,0.07 63046,-0.0923525,0.0858028,0.0269812,-0.0896861,0.0254747,-0.0787434,- 0.0789827,-0.0686918,0.0231328,-0.0548218,0.1366096,-0.0285056,-0.0292 765,-0.1061254,0.0578037,0.0401261,0.078148,-0.0529914,0.0561191,-0.07 84192,0.0414868,-0.0537872,-0.0054073,-0.0789909,-0.1465883,-0.0270316 ,0.0016926,0.0004637,0.0641089,-0.0182362,0.0432659,0.0656139,0.062399 6,-0.0065376,-0.1114667,0.0579673,-0.1048176,0.0857675,-0.1222795,-0.0 201587,0.0542164,-0.0310783,0.070226,-0.0489402,0.042152,-0.0416729,0. 1366617,0.0407581,0.0305639,-0.0337263,-0.0566026,-0.0292383,0.1273166 ,-0.0327384,0.0699365,-0.0783185|Polar=60.3869567,6.139759,55.5335066, -8.6330992,12.7051867,40.4332635|HyperPolar=-1.9562826,-12.7668187,-4. 1904705,8.6039056,11.3009374,-4.4761807,-11.3377351,13.8642134,9.42281 35,0.0451953|PG=C02 [X(C6H8)]|NImag=0||0.84027182,0.17638874,0.6542546 9,-0.22063322,0.11635581,0.31318431,-0.53508824,-0.08283065,0.16896546 ,0.83990861,-0.08068415,-0.14346389,0.00830753,0.03222239,0.58321037,0 .17712039,0.00831613,-0.15434435,-0.29238181,0.13627160,0.37305797,-0. 01679904,-0.03924461,0.00089393,-0.12082637,-0.03482833,0.00221860,0.6 5553373,-0.01099791,-0.00789293,0.00125650,-0.04152067,-0.17626783,-0. 01018636,-0.02245994,0.51235999,0.00883187,0.01468779,0.00971897,0.000 55660,-0.01969743,-0.09247897,0.01719599,-0.05311890,0.54244759,-0.002 53386,0.00064828,0.00111682,0.00794962,-0.00655235,-0.01249087,-0.0986 8643,0.01098301,0.01942247,0.51608537,-0.00106785,-0.00031026,0.004947 90,0.01324860,-0.02303009,-0.03420363,0.00244031,-0.10389062,-0.029973 03,0.03227838,0.65175174,-0.00030613,0.00650115,-0.00663340,0.00135783 ,-0.00792834,-0.00162608,0.02088674,-0.02896575,-0.15797649,0.04314707 ,-0.03526884,0.54250419,0.02196698,0.01275736,0.00409829,-0.00603449,0 .00398853,0.00068588,-0.01667392,0.00308968,0.00686370,-0.19487835,-0. 00576350,0.01797218,0.63951764,0.00000579,-0.03590508,-0.02894277,-0.0 0953314,-0.00385699,0.00084165,0.02286559,0.00153427,-0.00412553,-0.01 244340,-0.10224171,-0.00774846,0.11050682,0.78300750,-0.00623982,-0.02 851402,-0.00326636,-0.00105502,-0.00033017,0.00151884,0.03640323,-0.00 087220,-0.00156690,0.00850521,-0.00580790,-0.09245311,-0.01942451,0.32 254177,0.37365181,-0.15032055,0.03863742,0.03618270,-0.02390539,0.0307 3804,0.02882165,-0.00073406,-0.00004749,-0.00593036,-0.02615445,-0.035 54097,-0.01698926,-0.25125431,-0.19394381,-0.07284139,0.79925924,0.027 23768,-0.17607911,-0.05013206,0.01797538,0.00990592,-0.00457789,-0.001 76737,-0.00209728,0.00266394,-0.00730623,0.00149322,-0.00286918,-0.191 78908,-0.42676600,-0.16237643,0.19219040,0.69484550,0.03340646,-0.0520 1183,-0.11498620,0.02542785,-0.01433800,-0.00320499,-0.00500668,0.0007 7414,-0.00664617,-0.00155702,-0.00043372,0.00968824,-0.06984950,-0.154 79249,-0.15487617,-0.02671248,0.24857184,0.31360608,0.00015708,-0.0028 9543,-0.00126375,-0.01545616,0.00268611,0.00106404,-0.33768282,0.02916 000,-0.00553905,-0.00947382,0.00080995,-0.00126992,0.00100860,0.001181 15,0.00194175,0.00067919,0.00010857,-0.00058636,0.36891063,-0.00077706 ,-0.00719231,-0.00183731,-0.04205356,0.00335014,-0.00005205,0.03211481 ,-0.06090623,-0.00036696,0.01876993,-0.00215119,-0.00024726,-0.0004689 2,-0.00156498,-0.00311972,0.00038396,0.00065846,-0.00100874,-0.0317933 2,0.06847525,-0.00089024,-0.00139874,0.00014370,-0.00457497,0.00190160 ,-0.00122875,-0.00695785,0.00016395,-0.05774357,0.03698233,-0.00281372 ,-0.00160261,0.00052450,-0.00451238,-0.00635019,0.00009136,-0.00001035 ,-0.00012190,0.00547643,0.00305272,0.06337116,-0.01235883,0.02809277,0 .02217393,-0.13747430,0.09966066,0.08153090,0.00954618,-0.01378335,-0. 00882950,-0.00171317,-0.00372621,0.00079363,-0.00025931,0.00046665,-0. 00032605,-0.00210667,-0.00509484,0.00504272,0.00123492,0.00097463,-0.0 0013797,0.14388026,-0.00738310,0.00958670,0.00288376,0.10520900,-0.220 63182,-0.11613586,0.01582964,-0.01339076,-0.01650618,-0.00272719,-0.00 440087,0.00130799,-0.00072487,-0.00004225,0.00067384,-0.00323209,0.001 91568,-0.00313962,-0.00052598,0.00143911,-0.00017493,-0.10837777,0.226 57507,0.00553063,-0.01354854,0.00317975,0.08566444,-0.11233874,-0.1327 7167,0.00206087,-0.00288486,0.00283138,-0.00103411,-0.00057887,0.00197 348,-0.00019142,0.00163281,-0.00025529,0.00673190,-0.00256923,0.010073 02,-0.00019601,0.00034230,0.00049230,-0.09545561,0.12821000,0.12465939 ,-0.13268669,-0.12177797,-0.01273982,-0.01115315,-0.03640179,-0.004770 32,-0.00176201,0.00021465,0.00658653,0.00021503,0.00072396,0.00006872, -0.00292147,0.00244670,0.00237529,0.01241043,0.01828795,0.00362912,-0. 00050675,-0.00077151,0.00002196,-0.00054634,0.00170012,-0.00323928,0.1 3627472,-0.12489749,-0.30095050,-0.04227905,-0.00037150,-0.00025149,-0 .00376671,-0.00207990,0.00324030,-0.00387369,0.00029785,0.00011882,0.0 0053735,0.00413160,-0.00210300,-0.00209328,-0.01529486,-0.01585189,-0. 00207660,-0.00027037,-0.00078081,-0.00009145,0.00112732,0.00011845,0.0 0343763,0.13695772,0.31576658,-0.01465100,-0.04382285,-0.05982963,0.00 957469,0.01243942,0.00995011,0.00728787,-0.00448122,0.00913181,0.00065 648,0.00075386,0.00014576,0.00271029,-0.00180495,-0.00052499,-0.008998 53,-0.01680460,0.00106770,0.00072231,0.00194922,0.00038127,-0.00379896 ,0.00307396,-0.00692179,0.00821535,0.05059377,0.04798096,0.00007434,0. 00163560,-0.00161472,-0.00011102,-0.00098239,-0.00061410,0.00510252,-0 .00566758,0.01197736,-0.10942280,0.05402579,-0.09796569,-0.02485141,0. 01376418,-0.03147153,-0.00246259,0.00154022,0.00240802,0.00108783,-0.0 0063695,0.00014173,0.00022642,-0.00010646,0.00022340,0.00007345,-0.000 13318,0.00001362,0.12543914,-0.00098578,0.00076095,0.00181225,0.001326 58,0.00122874,0.00138320,-0.00760603,0.00835266,-0.01568298,0.05173344 ,-0.11118886,0.09226805,-0.00128132,0.00278717,-0.00488794,-0.00159054 ,-0.00072197,-0.00098029,-0.00077962,0.00099418,0.00125692,-0.00012230 ,0.00025441,-0.00036456,-0.00002068,0.00002387,-0.00006294,-0.05929056 ,0.11564183,0.00100094,-0.00182573,0.00013461,-0.00035425,0.00058415,0 .00121383,-0.01285853,0.01565749,-0.02853730,-0.09060855,0.09086342,-0 .21973946,-0.00104071,-0.00341806,0.00698898,0.00040649,0.00198161,0.0 0166788,0.00044951,0.00084756,0.00178674,-0.00036537,0.00002969,-0.000 59435,-0.00010151,0.00000256,-0.00008207,0.10136818,-0.10210834,0.2438 8297,0.00082716,0.00032413,0.00115502,-0.00098777,0.00031264,0.0022020 2,0.00354836,0.01371227,0.00071599,-0.07706182,-0.07028008,0.00226699, -0.01256068,-0.04319765,-0.00040115,-0.00746523,0.00221235,0.00216311, -0.00007105,-0.00007836,-0.00060204,0.00030867,0.00058575,0.00004562,0 .00003448,-0.00002369,-0.00016102,0.00541700,0.01757857,0.00062525,0.0 8701426,0.00004954,0.00050871,0.00017764,0.00196207,0.00042730,-0.0029 3820,-0.00429021,-0.01512344,0.00107153,-0.07323265,-0.32154547,0.0046 4562,0.00155055,0.00045140,-0.00100540,0.00009425,0.00042354,0.0005048 9,0.00060595,-0.00027873,-0.00014537,-0.00036875,-0.00061281,-0.000037 71,-0.00001348,-0.00008290,0.00010715,-0.00406698,-0.01703861,0.000955 73,0.07896077,0.35039348,-0.00002231,-0.00008770,-0.00012013,0.0040181 2,-0.00213074,-0.00634610,-0.01089972,-0.03544379,-0.00165253,0.002288 61,0.00616469,-0.05772534,-0.00011244,0.00489105,-0.00122549,0.0016161 9,0.00032074,0.00015016,0.00035502,0.00050617,0.00061767,-0.00076645,- 0.00170761,0.00023241,-0.00001546,-0.00000559,0.00017111,0.00920220,0. 03072821,-0.00010569,-0.00472869,-0.00357333,0.06334930,-0.00145731,-0 .00347813,0.00105781,-0.00015624,-0.00076486,-0.00050859,-0.00623686,- 0.00094936,-0.00152075,-0.00965846,0.02334745,0.01859672,-0.14001948,0 .10622045,0.07838105,0.01370097,-0.01759417,-0.01079377,-0.00041858,0. 00086852,0.00186952,0.00005345,0.00021889,-0.00021978,0.00062059,-0.00 076117,-0.00044734,-0.00116725,0.00020119,-0.00076252,0.00156455,-0.00 065612,0.00021420,0.14200537,-0.00534174,0.00127807,-0.00585834,0.0004 2795,-0.00014375,0.00055060,-0.00194934,0.00012322,-0.00026520,-0.0062 5629,0.00578420,0.00217663,0.10067357,-0.21806980,-0.11828571,0.017874 09,-0.01644276,-0.01957752,-0.00008431,0.00011160,0.00008877,0.0005595 3,-0.00025369,0.00069818,0.00054742,-0.00071407,-0.00049218,-0.0000536 6,-0.00008759,0.00021127,0.00084531,0.00110916,0.00006634,-0.10765871, 0.22842617,-0.00009259,-0.00721925,0.01006127,-0.00144919,0.00077416,- 0.00025686,0.00090273,0.00074757,0.00197308,0.00190671,-0.00293532,0.0 0286106,0.07332988,-0.12073645,-0.13278850,0.01062198,-0.01014747,0.00 314940,0.00001737,-0.00005508,0.00023524,-0.00056708,0.00046110,-0.001 18446,0.00075987,-0.00071770,-0.00068408,0.00107340,-0.00008674,-0.001 03028,-0.00024448,0.00030724,0.00049263,-0.08451432,0.13566930,0.12468 319,-0.01108399,-0.00608080,0.00058170,0.00002365,0.00297726,0.0010836 8,0.00048160,0.00019502,-0.00052457,0.00193279,-0.00352159,0.00118297, -0.01420876,0.00083580,0.00521506,-0.36253652,-0.03469802,0.04352512,- 0.00007981,0.00002093,0.00001050,-0.00060989,-0.00027913,0.00039000,0. 00071449,0.00076497,0.00015698,0.00035069,0.00011196,-0.00017403,-0.00 109577,-0.00003796,0.00007486,0.00099696,0.00051820,-0.00200294,0.3851 3657,0.02749287,0.00761543,-0.00408966,0.00129245,-0.00504452,-0.00297 885,0.00062086,-0.00014537,0.00013314,-0.00122866,-0.00044232,-0.00755 834,-0.03518489,0.00282014,0.00300332,-0.03157887,-0.07122771,-0.00365 935,0.00003146,0.00003124,0.00001225,0.00103101,0.00051564,-0.00096692 ,-0.00060126,0.00064933,0.00063503,-0.00173487,-0.00030413,0.00022004, -0.00053677,-0.00018880,-0.00005525,0.00109102,-0.00142873,0.00427908, 0.03928909,0.06703066,0.01894098,0.00222874,0.00109480,0.00069113,-0.0 0318274,-0.00052860,-0.00094057,-0.00033539,0.00014338,0.00149432,-0.0 0843666,0.00911963,-0.01515041,-0.00436944,0.00993409,0.04566397,-0.00 244960,-0.05970260,-0.00004120,0.00018894,0.00017126,0.00062282,0.0002 3721,-0.00068332,-0.00064777,0.00008803,-0.00016082,0.00240739,0.00043 070,-0.00062137,-0.00208110,0.00003977,0.00037828,-0.00145924,0.004666 19,-0.00691790,-0.04955404,0.01092988,0.04785504,-0.00096887,-0.002176 71,0.00002585,0.00331124,-0.01237175,0.01603852,-0.07481087,0.03807169 ,-0.04980628,0.00340037,-0.00697425,0.01025816,0.00116896,0.00082489,- 0.00106212,0.00088995,-0.00130283,-0.00109658,-0.00938925,0.02344691,- 0.03195526,-0.00018138,-0.00018681,-0.00031066,-0.00076678,0.00055270, -0.00128076,0.00024368,0.00072509,0.00241511,0.00052785,-0.00055697,-0 .00122415,0.00017228,-0.00010203,0.00025867,-0.00002199,0.00001657,0.0 0005371,0.07642482,0.00096047,-0.00221049,-0.00260221,0.00264511,-0.02 543211,0.02747636,0.04035451,-0.14589598,0.12505351,-0.00496413,0.0100 5339,-0.01685059,-0.00148552,-0.00005068,0.00107383,0.00131049,-0.0000 5559,0.00216729,0.00176586,-0.00218572,0.00267074,-0.00043935,-0.00107 287,-0.00103149,-0.00129183,0.00081732,-0.00208368,0.00170684,-0.00070 265,-0.00400137,-0.00041522,0.00155717,0.00032681,-0.00008500,0.000308 00,-0.00034044,-0.00009572,0.00011913,-0.00003563,-0.03996650,0.164751 08,-0.00199597,0.00033904,0.00166268,0.00355913,-0.00033229,0.00704561 ,-0.05118661,0.11768881,-0.21964427,-0.00982948,0.01772181,-0.02853587 ,-0.00041574,0.00054325,0.00121327,0.00133579,-0.00160132,0.00013554,- 0.00113016,-0.00019980,-0.00015233,0.00008298,0.00078664,-0.00103087,- 0.00014269,0.00024471,-0.00062534,0.00285074,-0.00370553,-0.00496450,- 0.00095552,-0.00010955,0.00178373,0.00010701,0.00035168,-0.00059380,0. 00003472,0.00009565,-0.00008187,0.05768581,-0.13182313,0.24378803||0., 0.00000005,0.00000005,0.00000135,-0.00000039,0.00000160,-0.00000255,0. 00000152,-0.00000054,0.00000048,-0.00000293,0.00000054,0.00000014,0.00 000140,-0.00000160,0.00000005,-0.00000002,-0.00000005,-0.00000005,0.00 000063,0.00000009,0.00000003,0.,-0.00000005,-0.00000002,0.,-0.00000010 ,0.00000013,-0.00000020,0.00000024,0.00000057,-0.00000028,-0.00000009, 0.00000002,0.00000002,0.00000005,0.,-0.00000002,0.00000010,-0.00000014 ,0.00000020,-0.00000024|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 10:53:26 2013.