Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/18=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- 4-1 diene --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.98296 2.02862 -0.17268 C 0.77316 2.4447 -0.62082 H 2.86157 2.605 -0.37448 H 0.68175 3.38684 -1.11974 C -0.47337 1.566 -0.39508 H -1.45025 1.96655 -0.56877 C -0.3291 0.28022 0.00932 H -1.18948 -0.31907 0.2226 C 1.0833 -0.31779 0.12664 H 1.38789 -0.64262 -0.8463 H 1.07857 -1.15049 0.79856 C 2.07446 0.73643 0.65688 H 3.06364 0.33183 0.60478 H 1.83727 0.97657 1.67225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.5417 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3556 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3409 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0436 estimate D2E/DX2 ! ! A5 A(1,2,5) 119.8834 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0688 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.0688 estimate D2E/DX2 ! ! A8 A(2,5,7) 119.8834 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0436 estimate D2E/DX2 ! ! A10 A(5,7,8) 120.3409 estimate D2E/DX2 ! ! A11 A(5,7,9) 119.2886 estimate D2E/DX2 ! ! A12 A(8,7,9) 120.3553 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.0614 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.2656 estimate D2E/DX2 ! ! A15 A(7,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6117 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(1,12,13) 110.2656 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.0614 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.6117 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.722 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -4.2843 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 176.4621 estimate D2E/DX2 ! ! D3 D(12,1,2,4) 174.2995 estimate D2E/DX2 ! ! D4 D(12,1,2,5) -4.9542 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 37.3331 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 157.4415 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -82.7473 estimate D2E/DX2 ! ! D8 D(3,1,12,9) -144.0834 estimate D2E/DX2 ! ! D9 D(3,1,12,13) -23.975 estimate D2E/DX2 ! ! D10 D(3,1,12,14) 95.8362 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 167.9138 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -12.8327 estimate D2E/DX2 ! ! D13 D(4,2,5,6) -11.3396 estimate D2E/DX2 ! ! D14 D(4,2,5,7) 167.9138 estimate D2E/DX2 ! ! D15 D(2,5,7,8) 176.4621 estimate D2E/DX2 ! ! D16 D(2,5,7,9) -4.9542 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -4.2843 estimate D2E/DX2 ! ! D18 D(6,5,7,9) 174.2995 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -82.7473 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 157.4415 estimate D2E/DX2 ! ! D21 D(5,7,9,12) 37.3331 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 95.8362 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -23.975 estimate D2E/DX2 ! ! D24 D(8,7,9,12) -144.0834 estimate D2E/DX2 ! ! D25 D(7,9,12,1) -51.5413 estimate D2E/DX2 ! ! D26 D(7,9,12,13) -172.6366 estimate D2E/DX2 ! ! D27 D(7,9,12,14) 67.5379 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 67.5379 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -53.5574 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -173.3829 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -172.6366 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 66.2681 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -53.5574 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.982958 2.028618 -0.172677 2 6 0 0.773158 2.444703 -0.620818 3 1 0 2.861573 2.604997 -0.374476 4 1 0 0.681745 3.386841 -1.119736 5 6 0 -0.473368 1.566003 -0.395079 6 1 0 -1.450247 1.966551 -0.568771 7 6 0 -0.329103 0.280224 0.009316 8 1 0 -1.189483 -0.319074 0.222596 9 6 0 1.083304 -0.317786 0.126639 10 1 0 1.387888 -0.642624 -0.846299 11 1 0 1.078569 -1.150492 0.798561 12 6 0 2.074460 0.736434 0.656879 13 1 0 3.063643 0.331831 0.604777 14 1 0 1.837269 0.976569 1.672249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 H 1.070000 2.108994 0.000000 4 H 2.105908 1.070000 2.432764 0.000000 5 C 2.509386 1.541719 3.493103 2.274833 0.000000 6 H 3.456536 2.274833 4.363159 2.620339 1.070000 7 C 2.904416 2.509386 3.966394 3.456536 1.355572 8 H 3.966394 3.493103 5.031674 4.363159 2.108994 9 C 2.530727 2.878581 3.457748 3.929245 2.498816 10 H 2.818405 3.155997 3.597417 4.099999 2.923338 11 H 3.444991 3.877285 4.319585 4.942138 3.348527 12 C 1.538270 2.498816 2.274812 3.481476 2.878581 13 H 2.156710 3.348527 2.483355 4.240338 3.877285 14 H 2.128798 2.923338 2.808925 3.865207 3.155997 6 7 8 9 10 6 H 0.000000 7 C 2.105908 0.000000 8 H 2.432764 1.070000 0.000000 9 C 3.481476 1.538270 2.274812 0.000000 10 H 3.865207 2.128798 2.808925 1.070000 0.000000 11 H 4.240338 2.156710 2.483355 1.070000 1.749050 12 C 3.929245 2.530727 3.457748 1.541079 2.152377 13 H 4.942138 3.444991 4.319585 2.138308 2.421434 14 H 4.099999 2.818405 3.597417 2.152377 3.027674 11 12 13 14 11 H 0.000000 12 C 2.138308 0.000000 13 H 2.485025 1.070000 0.000000 14 H 2.421434 1.070000 1.749050 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 -0.147156 1.444733 0.100160 2 6 0 -0.147156 0.756683 1.268134 3 1 0 -0.405672 2.482915 0.084431 4 1 0 -0.339301 1.265472 2.189608 5 6 0 0.147156 -0.756683 1.268134 6 1 0 0.339301 -1.265472 2.189608 7 6 0 0.147156 -1.444733 0.100160 8 1 0 0.405672 -2.482915 0.084431 9 6 0 -0.260148 -0.725296 -1.197064 10 1 0 -1.328568 -0.725679 -1.255195 11 1 0 0.146287 -1.233871 -2.046218 12 6 0 0.260148 0.725296 -1.197064 13 1 0 -0.146287 1.233871 -2.046218 14 1 0 1.328568 0.725679 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005123 4.9030844 2.6467008 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 217.1701764730 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= 3.41D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -230.535122776 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (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) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 1.17099 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 5.301725 0.528263 0.403185 -0.039181 -0.086419 0.001367 2 C 0.528263 5.210550 -0.041059 0.398231 0.348026 -0.026494 3 H 0.403185 -0.041059 0.437478 -0.001332 0.002200 -0.000027 4 H -0.039181 0.398231 -0.001332 0.437067 -0.026494 0.000077 5 C -0.086419 0.348026 0.002200 -0.026494 5.210550 0.398231 6 H 0.001367 -0.026494 -0.000027 0.000077 0.398231 0.437067 7 C -0.001310 -0.086419 -0.000139 0.001367 0.528263 -0.039181 8 H -0.000139 0.002200 0.000001 -0.000027 -0.041059 -0.001332 9 C -0.082369 0.001129 0.001865 0.000110 -0.091818 0.002006 10 H 0.003335 0.002324 -0.000013 -0.000008 -0.001625 -0.000044 11 H 0.004214 -0.000373 -0.000019 0.000000 0.003620 -0.000029 12 C 0.280631 -0.091818 -0.028525 0.002006 0.001129 0.000110 13 H -0.043003 0.003620 -0.001942 -0.000029 -0.000373 0.000000 14 H -0.052831 -0.001625 0.000771 -0.000044 0.002324 -0.000008 7 8 9 10 11 12 1 C -0.001310 -0.000139 -0.082369 0.003335 0.004214 0.280631 2 C -0.086419 0.002200 0.001129 0.002324 -0.000373 -0.091818 3 H -0.000139 0.000001 0.001865 -0.000013 -0.000019 -0.028525 4 H 0.001367 -0.000027 0.000110 -0.000008 0.000000 0.002006 5 C 0.528263 -0.041059 -0.091818 -0.001625 0.003620 0.001129 6 H -0.039181 -0.001332 0.002006 -0.000044 -0.000029 0.000110 7 C 5.301725 0.403185 0.280631 -0.052831 -0.043003 -0.082369 8 H 0.403185 0.437478 -0.028525 0.000771 -0.001942 0.001865 9 C 0.280631 -0.028525 5.412803 0.381894 0.390189 0.269744 10 H -0.052831 0.000771 0.381894 0.494831 -0.021639 -0.046144 11 H -0.043003 -0.001942 0.390189 -0.021639 0.496909 -0.043252 12 C -0.082369 0.001865 0.269744 -0.046144 -0.043252 5.412803 13 H 0.004214 -0.000019 -0.043252 -0.001815 -0.001899 0.390189 14 H 0.003335 -0.000013 -0.046144 0.003528 -0.001815 0.381894 13 14 1 C -0.043003 -0.052831 2 C 0.003620 -0.001625 3 H -0.001942 0.000771 4 H -0.000029 -0.000044 5 C -0.000373 0.002324 6 H 0.000000 -0.000008 7 C 0.004214 0.003335 8 H -0.000019 -0.000013 9 C -0.043252 -0.046144 10 H -0.001815 0.003528 11 H -0.001899 -0.001815 12 C 0.390189 0.381894 13 H 0.496909 -0.021639 14 H -0.021639 0.494831 Mulliken charges: 1 1 C -0.217470 2 C -0.246556 3 H 0.227558 4 H 0.228256 5 C -0.246556 6 H 0.228256 7 C -0.217470 8 H 0.227558 9 C -0.448263 10 H 0.237435 11 H 0.219039 12 C -0.448263 13 H 0.219039 14 H 0.237435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010089 2 C -0.018300 5 C -0.018300 7 C 0.010089 9 C 0.008211 12 C 0.008211 Electronic spatial extent (au): = 514.0460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4362 Tot= 0.4362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2749 YY= -34.8968 ZZ= -34.7266 XY= -1.2683 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6421 YY= 1.7359 ZZ= 1.9062 XY= -1.2683 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9774 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5188 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0088 XYZ= -1.2804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.2488 YYYY= -294.9544 ZZZZ= -299.3066 XXXY= 9.6960 XXXZ= 0.0000 YYYX= -4.2444 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7317 XXZZ= -66.8819 YYZZ= -101.1456 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1339 N-N= 2.171701764730D+02 E-N=-9.700586150426D+02 KE= 2.298644519727D+02 Symmetry A KE= 1.173790948526D+02 Symmetry B KE= 1.124853571201D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043030804 0.000821416 -0.009023609 2 6 0.010710503 -0.032973304 0.016507405 3 1 0.002152683 0.001676675 0.004097867 4 1 -0.004070053 -0.000780379 -0.003893938 5 6 0.031322032 -0.019855495 0.009956793 6 1 0.000346450 0.005460408 0.001549512 7 6 0.009601384 0.041194515 -0.012023962 8 1 -0.000388349 -0.003894186 -0.002987021 9 6 -0.015390426 0.016255756 0.011145878 10 1 0.004485482 -0.005509089 -0.009886035 11 1 -0.000661551 -0.009674926 0.003548126 12 6 -0.003966458 0.008073040 -0.023333209 13 1 0.009889998 -0.001923893 0.002262216 14 1 -0.001000891 0.001129463 0.012079976 ------------------------------------------------------------------- Cartesian Forces: Max 0.043030804 RMS 0.014384107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038105330 RMS 0.008692283 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-1.52628016D-02 EMin= 4.85561461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03942985 RMS(Int)= 0.00095274 Iteration 2 RMS(Cart)= 0.00101244 RMS(Int)= 0.00014626 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014626 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.03811 0.00000 -0.07132 -0.07133 2.49033 R2 2.02201 0.00190 0.00000 0.00490 0.00490 2.02690 R3 2.90691 -0.01134 0.00000 -0.03298 -0.03300 2.87391 R4 2.02201 0.00148 0.00000 0.00381 0.00381 2.02582 R5 2.91343 -0.03468 0.00000 -0.12525 -0.12524 2.78819 R6 2.02201 0.00148 0.00000 0.00381 0.00381 2.02582 R7 2.56166 -0.03811 0.00000 -0.07132 -0.07133 2.49033 R8 2.02201 0.00190 0.00000 0.00490 0.00490 2.02690 R9 2.90691 -0.01134 0.00000 -0.03298 -0.03300 2.87391 R10 2.02201 0.01194 0.00000 0.03080 0.03080 2.05281 R11 2.02201 0.00976 0.00000 0.02518 0.02518 2.04719 R12 2.91222 -0.00394 0.00000 -0.00499 -0.00495 2.90726 R13 2.02201 0.00976 0.00000 0.02518 0.02518 2.04719 R14 2.02201 0.01194 0.00000 0.03080 0.03080 2.05281 A1 2.10034 0.00091 0.00000 0.00346 0.00361 2.10396 A2 2.08198 0.00242 0.00000 0.01715 0.01675 2.09872 A3 2.10060 -0.00338 0.00000 -0.02093 -0.02077 2.07982 A4 2.09516 0.00235 0.00000 0.02280 0.02292 2.11807 A5 2.09236 0.00441 0.00000 0.00656 0.00618 2.09854 A6 2.09560 -0.00678 0.00000 -0.02958 -0.02946 2.06614 A7 2.09560 -0.00678 0.00000 -0.02958 -0.02946 2.06614 A8 2.09236 0.00441 0.00000 0.00656 0.00618 2.09854 A9 2.09516 0.00235 0.00000 0.02280 0.02292 2.11807 A10 2.10034 0.00091 0.00000 0.00346 0.00361 2.10396 A11 2.08198 0.00242 0.00000 0.01715 0.01675 2.09872 A12 2.10060 -0.00338 0.00000 -0.02093 -0.02077 2.07982 A13 1.88603 0.00119 0.00000 0.00338 0.00321 1.88923 A14 1.92450 0.00330 0.00000 0.00939 0.00957 1.93407 A15 1.92926 -0.00734 0.00000 -0.01638 -0.01666 1.91260 A16 1.91346 -0.00255 0.00000 -0.01860 -0.01855 1.89492 A17 1.91501 0.00127 0.00000 -0.00879 -0.00874 1.90627 A18 1.89563 0.00407 0.00000 0.03039 0.03048 1.92611 A19 1.92926 -0.00734 0.00000 -0.01638 -0.01666 1.91260 A20 1.92450 0.00330 0.00000 0.00939 0.00957 1.93407 A21 1.88603 0.00119 0.00000 0.00338 0.00321 1.88923 A22 1.89563 0.00407 0.00000 0.03039 0.03048 1.92611 A23 1.91501 0.00127 0.00000 -0.00879 -0.00874 1.90627 A24 1.91346 -0.00255 0.00000 -0.01860 -0.01855 1.89492 D1 -0.07477 0.00147 0.00000 0.05207 0.05203 -0.02275 D2 3.07984 0.00316 0.00000 0.07106 0.07130 -3.13204 D3 3.04210 -0.00057 0.00000 0.03694 0.03675 3.07885 D4 -0.08647 0.00112 0.00000 0.05593 0.05603 -0.03044 D5 0.65159 -0.00032 0.00000 -0.03581 -0.03582 0.61576 D6 2.74787 0.00217 0.00000 -0.00239 -0.00240 2.74547 D7 -1.44421 0.00174 0.00000 -0.01745 -0.01742 -1.46163 D8 -2.51473 -0.00230 0.00000 -0.05060 -0.05054 -2.56527 D9 -0.41844 0.00019 0.00000 -0.01717 -0.01712 -0.43557 D10 1.67266 -0.00024 0.00000 -0.03223 -0.03214 1.64052 D11 2.93065 -0.00309 0.00000 -0.05749 -0.05747 2.87318 D12 -0.22397 -0.00471 0.00000 -0.07610 -0.07579 -0.29976 D13 -0.19791 -0.00147 0.00000 -0.03889 -0.03914 -0.23706 D14 2.93065 -0.00309 0.00000 -0.05749 -0.05747 2.87318 D15 3.07984 0.00316 0.00000 0.07106 0.07130 -3.13204 D16 -0.08647 0.00112 0.00000 0.05593 0.05603 -0.03044 D17 -0.07477 0.00147 0.00000 0.05207 0.05203 -0.02275 D18 3.04210 -0.00057 0.00000 0.03694 0.03675 3.07885 D19 -1.44421 0.00174 0.00000 -0.01745 -0.01742 -1.46163 D20 2.74787 0.00217 0.00000 -0.00239 -0.00240 2.74547 D21 0.65159 -0.00032 0.00000 -0.03581 -0.03582 0.61576 D22 1.67266 -0.00024 0.00000 -0.03223 -0.03214 1.64052 D23 -0.41844 0.00019 0.00000 -0.01717 -0.01712 -0.43557 D24 -2.51473 -0.00230 0.00000 -0.05060 -0.05054 -2.56527 D25 -0.89957 0.00447 0.00000 0.03931 0.03939 -0.86018 D26 -3.01308 0.00233 0.00000 0.01839 0.01844 -2.99464 D27 1.17876 0.00220 0.00000 0.02783 0.02792 1.20668 D28 1.17876 0.00220 0.00000 0.02783 0.02792 1.20668 D29 -0.93475 0.00006 0.00000 0.00692 0.00697 -0.92778 D30 -3.02610 -0.00006 0.00000 0.01635 0.01645 -3.00965 D31 -3.01308 0.00233 0.00000 0.01839 0.01844 -2.99464 D32 1.15660 0.00019 0.00000 -0.00252 -0.00251 1.15409 D33 -0.93475 0.00006 0.00000 0.00692 0.00697 -0.92778 Item Value Threshold Converged? Maximum Force 0.038105 0.000450 NO RMS Force 0.008692 0.000300 NO Maximum Displacement 0.129252 0.001800 NO RMS Displacement 0.039826 0.001200 NO Predicted change in Energy=-8.339897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943327 2.013589 -0.172987 2 6 0 0.765709 2.395619 -0.624582 3 1 0 2.815124 2.613387 -0.348105 4 1 0 0.644832 3.318444 -1.156560 5 6 0 -0.431060 1.571274 -0.369367 6 1 0 -1.395950 2.013101 -0.521002 7 6 0 -0.303542 0.312937 0.000767 8 1 0 -1.170177 -0.293348 0.179135 9 6 0 1.077130 -0.311552 0.129662 10 1 0 1.391965 -0.646861 -0.854460 11 1 0 1.052230 -1.166929 0.793971 12 6 0 2.072498 0.740425 0.648734 13 1 0 3.084223 0.355507 0.605741 14 1 0 1.836057 0.977204 1.682214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317828 0.000000 3 H 1.072591 2.079414 0.000000 4 H 2.087140 1.072016 2.420924 0.000000 5 C 2.423205 1.475445 3.409422 2.197685 0.000000 6 H 3.357364 2.197685 4.257156 2.504525 1.072016 7 C 2.823266 2.423205 3.890997 3.357364 1.317828 8 H 3.890997 3.409422 4.960817 4.257156 2.079414 9 C 2.499635 2.827480 3.435717 3.875322 2.463473 10 H 2.801143 3.114759 3.593187 4.046370 2.911847 11 H 3.441622 3.845275 4.324688 4.908067 3.324344 12 C 1.520808 2.463473 2.247925 3.455937 2.827480 13 H 2.158077 3.324344 2.465818 4.223190 3.845275 14 H 2.127762 2.911847 2.785294 3.867694 3.114759 6 7 8 9 10 6 H 0.000000 7 C 2.087140 0.000000 8 H 2.420924 1.072591 0.000000 9 C 3.455937 1.520808 2.247925 0.000000 10 H 3.867694 2.127762 2.785294 1.086301 0.000000 11 H 4.223190 2.158077 2.465818 1.083327 1.761595 12 C 3.875322 2.499635 3.435717 1.538458 2.155756 13 H 4.908067 3.441622 4.324688 2.167958 2.449626 14 H 4.046370 2.801143 3.593187 2.155756 3.044589 11 12 13 14 11 H 0.000000 12 C 2.167958 0.000000 13 H 2.546024 1.083327 0.000000 14 H 2.449626 1.086301 1.761595 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 0.058447 1.410422 0.114777 2 6 0 -0.058447 0.735403 1.240545 3 1 0 -0.016960 2.480351 0.110324 4 1 0 -0.209998 1.234529 2.177094 5 6 0 0.058447 -0.735403 1.240545 6 1 0 0.209998 -1.234529 2.177094 7 6 0 -0.058447 -1.410422 0.114777 8 1 0 0.016960 -2.480351 0.110324 9 6 0 -0.354124 -0.682868 -1.187566 10 1 0 -1.427366 -0.529155 -1.255186 11 1 0 -0.035735 -1.272511 -2.038769 12 6 0 0.354124 0.682868 -1.187566 13 1 0 0.035735 1.272511 -2.038769 14 1 0 1.427366 0.529155 -1.255186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1262117 5.1130283 2.7450238 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 220.4491612414 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= 2.81D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997595 0.000000 0.000000 0.069312 Ang= 7.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -230.542682881 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006201677 -0.000071791 0.000478225 2 6 -0.006336140 0.001828631 0.000122228 3 1 0.001253944 -0.000209993 0.001745986 4 1 0.000144083 -0.000124039 -0.001540416 5 6 0.000585312 0.005399325 -0.003743020 6 1 -0.000594258 0.000689845 0.001256980 7 6 -0.001771038 -0.005496880 0.002311360 8 1 0.000504850 -0.002000555 -0.000638628 9 6 -0.003036774 0.001152957 0.002442739 10 1 0.001093745 -0.002055780 -0.000436877 11 1 0.000014270 -0.000023355 -0.000763978 12 6 0.001055725 0.001336934 -0.003690032 13 1 -0.000308203 0.000392786 0.000578914 14 1 0.001192807 -0.000818085 0.001876518 ------------------------------------------------------------------- Cartesian Forces: Max 0.006336140 RMS 0.002309300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007099685 RMS 0.001432694 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.56D-03 DEPred=-8.34D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1304D-01 Trust test= 9.06D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00816 0.00877 0.01278 0.01458 Eigenvalues --- 0.01623 0.01943 0.03929 0.04261 0.05495 Eigenvalues --- 0.06044 0.08594 0.08743 0.08876 0.11589 Eigenvalues --- 0.15694 0.15985 0.15995 0.16094 0.20105 Eigenvalues --- 0.20509 0.22000 0.26861 0.27783 0.27806 Eigenvalues --- 0.28873 0.36648 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37334 0.50847 Eigenvalues --- 0.59024 RFO step: Lambda=-9.78175649D-04 EMin= 4.81837949D-03 Quartic linear search produced a step of -0.04089. Iteration 1 RMS(Cart)= 0.03066955 RMS(Int)= 0.00054068 Iteration 2 RMS(Cart)= 0.00062193 RMS(Int)= 0.00013914 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013914 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49033 0.00710 0.00292 0.00766 0.01066 2.50100 R2 2.02690 0.00062 -0.00020 0.00191 0.00171 2.02861 R3 2.87391 0.00025 0.00135 -0.00137 -0.00011 2.87380 R4 2.02582 0.00064 -0.00016 0.00190 0.00174 2.02756 R5 2.78819 0.00100 0.00512 -0.00568 -0.00038 2.78781 R6 2.02582 0.00064 -0.00016 0.00190 0.00174 2.02756 R7 2.49033 0.00710 0.00292 0.00766 0.01066 2.50100 R8 2.02690 0.00062 -0.00020 0.00191 0.00171 2.02861 R9 2.87391 0.00025 0.00135 -0.00137 -0.00011 2.87380 R10 2.05281 0.00135 -0.00126 0.00550 0.00424 2.05705 R11 2.04719 -0.00045 -0.00103 0.00052 -0.00051 2.04668 R12 2.90726 0.00234 0.00020 0.00891 0.00898 2.91624 R13 2.04719 -0.00045 -0.00103 0.00052 -0.00051 2.04668 R14 2.05281 0.00135 -0.00126 0.00550 0.00424 2.05705 A1 2.10396 0.00230 -0.00015 0.00995 0.00992 2.11388 A2 2.09872 -0.00108 -0.00068 0.00214 0.00117 2.09989 A3 2.07982 -0.00121 0.00085 -0.01243 -0.01145 2.06837 A4 2.11807 -0.00003 -0.00094 -0.00057 -0.00168 2.11639 A5 2.09854 0.00011 -0.00025 0.00623 0.00579 2.10433 A6 2.06614 -0.00006 0.00120 -0.00471 -0.00368 2.06246 A7 2.06614 -0.00006 0.00120 -0.00471 -0.00368 2.06246 A8 2.09854 0.00011 -0.00025 0.00623 0.00579 2.10433 A9 2.11807 -0.00003 -0.00094 -0.00057 -0.00168 2.11639 A10 2.10396 0.00230 -0.00015 0.00995 0.00992 2.11388 A11 2.09872 -0.00108 -0.00068 0.00214 0.00117 2.09989 A12 2.07982 -0.00121 0.00085 -0.01243 -0.01145 2.06837 A13 1.88923 0.00028 -0.00013 0.00567 0.00556 1.89479 A14 1.93407 -0.00058 -0.00039 -0.00365 -0.00383 1.93024 A15 1.91260 0.00134 0.00068 0.01706 0.01719 1.92979 A16 1.89492 -0.00056 0.00076 -0.01635 -0.01568 1.87924 A17 1.90627 -0.00067 0.00036 -0.00237 -0.00199 1.90428 A18 1.92611 0.00017 -0.00125 -0.00058 -0.00173 1.92438 A19 1.91260 0.00134 0.00068 0.01706 0.01719 1.92979 A20 1.93407 -0.00058 -0.00039 -0.00365 -0.00383 1.93024 A21 1.88923 0.00028 -0.00013 0.00567 0.00556 1.89479 A22 1.92611 0.00017 -0.00125 -0.00058 -0.00173 1.92438 A23 1.90627 -0.00067 0.00036 -0.00237 -0.00199 1.90428 A24 1.89492 -0.00056 0.00076 -0.01635 -0.01568 1.87924 D1 -0.02275 0.00078 -0.00213 0.05091 0.04887 0.02612 D2 -3.13204 0.00001 -0.00292 0.01622 0.01336 -3.11868 D3 3.07885 0.00073 -0.00150 0.04069 0.03922 3.11807 D4 -0.03044 -0.00004 -0.00229 0.00600 0.00371 -0.02673 D5 0.61576 -0.00064 0.00146 -0.04451 -0.04303 0.57273 D6 2.74547 0.00008 0.00010 -0.03619 -0.03614 2.70933 D7 -1.46163 -0.00077 0.00071 -0.05479 -0.05407 -1.51571 D8 -2.56527 -0.00061 0.00207 -0.05408 -0.05195 -2.61723 D9 -0.43557 0.00011 0.00070 -0.04577 -0.04506 -0.48063 D10 1.64052 -0.00074 0.00131 -0.06436 -0.06299 1.57753 D11 2.87318 -0.00011 0.00235 -0.01836 -0.01597 2.85721 D12 -0.29976 0.00064 0.00310 0.01537 0.01849 -0.28127 D13 -0.23706 -0.00086 0.00160 -0.05210 -0.05043 -0.28749 D14 2.87318 -0.00011 0.00235 -0.01836 -0.01597 2.85721 D15 -3.13204 0.00001 -0.00292 0.01622 0.01336 -3.11868 D16 -0.03044 -0.00004 -0.00229 0.00600 0.00371 -0.02673 D17 -0.02275 0.00078 -0.00213 0.05091 0.04887 0.02612 D18 3.07885 0.00073 -0.00150 0.04069 0.03922 3.11807 D19 -1.46163 -0.00077 0.00071 -0.05479 -0.05407 -1.51571 D20 2.74547 0.00008 0.00010 -0.03619 -0.03614 2.70933 D21 0.61576 -0.00064 0.00146 -0.04451 -0.04303 0.57273 D22 1.64052 -0.00074 0.00131 -0.06436 -0.06299 1.57753 D23 -0.43557 0.00011 0.00070 -0.04577 -0.04506 -0.48063 D24 -2.56527 -0.00061 0.00207 -0.05408 -0.05195 -2.61723 D25 -0.86018 -0.00013 -0.00161 0.05768 0.05624 -0.80394 D26 -2.99464 -0.00040 -0.00075 0.05130 0.05068 -2.94396 D27 1.20668 0.00060 -0.00114 0.07320 0.07210 1.27878 D28 1.20668 0.00060 -0.00114 0.07320 0.07210 1.27878 D29 -0.92778 0.00033 -0.00029 0.06682 0.06654 -0.86125 D30 -3.00965 0.00133 -0.00067 0.08872 0.08796 -2.92170 D31 -2.99464 -0.00040 -0.00075 0.05130 0.05068 -2.94396 D32 1.15409 -0.00066 0.00010 0.04492 0.04511 1.19920 D33 -0.92778 0.00033 -0.00029 0.06682 0.06654 -0.86125 Item Value Threshold Converged? Maximum Force 0.007100 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.108455 0.001800 NO RMS Displacement 0.030581 0.001200 NO Predicted change in Energy=-5.190391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942854 2.028459 -0.164113 2 6 0 0.758533 2.408106 -0.616688 3 1 0 2.814006 2.638626 -0.309649 4 1 0 0.638473 3.324139 -1.162272 5 6 0 -0.435913 1.573905 -0.384835 6 1 0 -1.401092 2.021860 -0.522531 7 6 0 -0.312192 0.309534 -0.013850 8 1 0 -1.174857 -0.311300 0.137029 9 6 0 1.066432 -0.312326 0.145391 10 1 0 1.387144 -0.696354 -0.821354 11 1 0 1.030694 -1.146578 0.835143 12 6 0 2.083316 0.741048 0.633080 13 1 0 3.091517 0.353055 0.555603 14 1 0 1.893449 0.960622 1.682208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323470 0.000000 3 H 1.073494 2.091023 0.000000 4 H 2.092013 1.072937 2.435125 0.000000 5 C 2.431845 1.475245 3.420710 2.195913 0.000000 6 H 3.363106 2.195913 4.265298 2.503004 1.072937 7 C 2.839457 2.431845 3.909640 3.363106 1.323470 8 H 3.909640 3.420710 4.981226 4.265298 2.091023 9 C 2.518568 2.841886 3.459653 3.888060 2.469018 10 H 2.857513 3.174068 3.663314 4.103791 2.944174 11 H 3.451291 3.849371 4.338032 4.912313 3.322696 12 C 1.520747 2.469018 2.241305 3.461679 2.841886 13 H 2.155085 3.322696 2.459575 4.218514 3.849371 14 H 2.133451 2.944174 2.762357 3.905411 3.174068 6 7 8 9 10 6 H 0.000000 7 C 2.092013 0.000000 8 H 2.435125 1.073494 0.000000 9 C 3.461679 1.520747 2.241305 0.000000 10 H 3.905411 2.133451 2.762357 1.088545 0.000000 11 H 4.218514 2.155085 2.459575 1.083056 1.753209 12 C 3.888060 2.518568 3.459653 1.543208 2.160130 13 H 4.912313 3.451291 4.338032 2.170709 2.429436 14 H 4.103791 2.857513 3.663314 2.160130 3.044624 11 12 13 14 11 H 0.000000 12 C 2.170709 0.000000 13 H 2.563989 1.083056 0.000000 14 H 2.429436 1.088545 1.753209 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 0.054692 1.418675 0.118523 2 6 0 -0.054692 0.735592 1.246798 3 1 0 -0.002645 2.490612 0.111203 4 1 0 -0.227371 1.230674 2.182891 5 6 0 0.054692 -0.735592 1.246798 6 1 0 0.227371 -1.230674 2.182891 7 6 0 -0.054692 -1.418675 0.118523 8 1 0 0.002645 -2.490612 0.111203 9 6 0 -0.329858 -0.697543 -1.191792 10 1 0 -1.406417 -0.582601 -1.304655 11 1 0 0.028161 -1.281685 -2.030608 12 6 0 0.329858 0.697543 -1.191792 13 1 0 -0.028161 1.281685 -2.030608 14 1 0 1.406417 0.582601 -1.304655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0913516 5.0860140 2.7140398 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 219.7732321224 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= 2.79D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004981 Ang= -0.57 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -230.543150790 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170398 0.000179460 -0.000219145 2 6 0.001549484 -0.000955528 -0.000632834 3 1 -0.000021586 -0.000378051 0.000031154 4 1 -0.000016099 0.000437263 0.000798955 5 6 0.000031113 -0.001031053 0.001627997 6 1 -0.000025999 -0.000384353 -0.000825461 7 6 0.000139564 0.001116148 -0.000429880 8 1 0.000339575 -0.000021616 0.000169057 9 6 -0.000315928 0.000556760 -0.001373849 10 1 -0.000047292 -0.000549903 0.000098371 11 1 0.000129836 0.000307566 0.000322433 12 6 -0.000947934 0.001031731 0.000578106 13 1 -0.000165938 -0.000262191 -0.000345163 14 1 0.000521600 -0.000046233 0.000200259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627997 RMS 0.000653401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424393 RMS 0.000344241 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.68D-04 DEPred=-5.19D-04 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 8.4853D-01 8.5180D-01 Trust test= 9.01D-01 RLast= 2.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00810 0.00929 0.01285 0.01579 Eigenvalues --- 0.01809 0.01941 0.03819 0.04351 0.05451 Eigenvalues --- 0.05746 0.08832 0.08909 0.09203 0.11747 Eigenvalues --- 0.15191 0.15978 0.16000 0.16082 0.20296 Eigenvalues --- 0.20661 0.21999 0.27030 0.27806 0.27830 Eigenvalues --- 0.28869 0.36558 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37334 0.50933 Eigenvalues --- 0.62092 RFO step: Lambda=-1.51877098D-04 EMin= 3.66902394D-03 Quartic linear search produced a step of -0.03008. Iteration 1 RMS(Cart)= 0.01831452 RMS(Int)= 0.00019048 Iteration 2 RMS(Cart)= 0.00020741 RMS(Int)= 0.00002421 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002421 ClnCor: largest displacement from symmetrization is 2.55D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50100 -0.00142 -0.00032 -0.00156 -0.00187 2.49913 R2 2.02861 -0.00024 -0.00005 -0.00028 -0.00033 2.02828 R3 2.87380 -0.00080 0.00000 -0.00278 -0.00279 2.87101 R4 2.02756 -0.00003 -0.00005 0.00025 0.00020 2.02775 R5 2.78781 0.00032 0.00001 -0.00062 -0.00058 2.78723 R6 2.02756 -0.00003 -0.00005 0.00025 0.00020 2.02775 R7 2.50100 -0.00142 -0.00032 -0.00156 -0.00187 2.49913 R8 2.02861 -0.00024 -0.00005 -0.00028 -0.00033 2.02828 R9 2.87380 -0.00080 0.00000 -0.00278 -0.00279 2.87101 R10 2.05705 0.00009 -0.00013 0.00125 0.00112 2.05817 R11 2.04668 -0.00004 0.00002 0.00006 0.00007 2.04675 R12 2.91624 -0.00027 -0.00027 0.00099 0.00070 2.91694 R13 2.04668 -0.00004 0.00002 0.00006 0.00007 2.04675 R14 2.05705 0.00009 -0.00013 0.00125 0.00112 2.05817 A1 2.11388 0.00026 -0.00030 0.00234 0.00205 2.11593 A2 2.09989 0.00002 -0.00004 0.00207 0.00201 2.10190 A3 2.06837 -0.00028 0.00034 -0.00475 -0.00440 2.06397 A4 2.11639 -0.00013 0.00005 -0.00131 -0.00133 2.11507 A5 2.10433 -0.00001 -0.00017 0.00180 0.00159 2.10592 A6 2.06246 0.00015 0.00011 -0.00043 -0.00038 2.06207 A7 2.06246 0.00015 0.00011 -0.00043 -0.00038 2.06207 A8 2.10433 -0.00001 -0.00017 0.00180 0.00159 2.10592 A9 2.11639 -0.00013 0.00005 -0.00131 -0.00133 2.11507 A10 2.11388 0.00026 -0.00030 0.00234 0.00205 2.11593 A11 2.09989 0.00002 -0.00004 0.00207 0.00201 2.10190 A12 2.06837 -0.00028 0.00034 -0.00475 -0.00440 2.06397 A13 1.89479 0.00007 -0.00017 0.00357 0.00338 1.89817 A14 1.93024 0.00010 0.00012 -0.00315 -0.00299 1.92724 A15 1.92979 -0.00009 -0.00052 0.00611 0.00551 1.93530 A16 1.87924 -0.00006 0.00047 -0.00414 -0.00367 1.87557 A17 1.90428 0.00033 0.00006 0.00409 0.00414 1.90842 A18 1.92438 -0.00034 0.00005 -0.00649 -0.00641 1.91797 A19 1.92979 -0.00009 -0.00052 0.00611 0.00551 1.93530 A20 1.93024 0.00010 0.00012 -0.00315 -0.00299 1.92724 A21 1.89479 0.00007 -0.00017 0.00357 0.00338 1.89817 A22 1.92438 -0.00034 0.00005 -0.00649 -0.00641 1.91797 A23 1.90428 0.00033 0.00006 0.00409 0.00414 1.90842 A24 1.87924 -0.00006 0.00047 -0.00414 -0.00367 1.87557 D1 0.02612 -0.00042 -0.00147 -0.01235 -0.01380 0.01232 D2 -3.11868 -0.00011 -0.00040 0.00719 0.00680 -3.11188 D3 3.11807 -0.00039 -0.00118 -0.02059 -0.02176 3.09631 D4 -0.02673 -0.00007 -0.00011 -0.00105 -0.00116 -0.02789 D5 0.57273 0.00014 0.00129 -0.01723 -0.01594 0.55679 D6 2.70933 -0.00029 0.00109 -0.02344 -0.02236 2.68697 D7 -1.51571 -0.00026 0.00163 -0.02814 -0.02652 -1.54222 D8 -2.61723 0.00018 0.00156 -0.02507 -0.02349 -2.64072 D9 -0.48063 -0.00024 0.00136 -0.03127 -0.02991 -0.51054 D10 1.57753 -0.00021 0.00189 -0.03597 -0.03407 1.54345 D11 2.85721 0.00024 0.00048 0.03015 0.03064 2.88785 D12 -0.28127 -0.00006 -0.00056 0.01120 0.01065 -0.27062 D13 -0.28749 0.00054 0.00152 0.04910 0.05063 -0.23687 D14 2.85721 0.00024 0.00048 0.03015 0.03064 2.88785 D15 -3.11868 -0.00011 -0.00040 0.00719 0.00680 -3.11188 D16 -0.02673 -0.00007 -0.00011 -0.00105 -0.00116 -0.02789 D17 0.02612 -0.00042 -0.00147 -0.01235 -0.01380 0.01232 D18 3.11807 -0.00039 -0.00118 -0.02059 -0.02176 3.09631 D19 -1.51571 -0.00026 0.00163 -0.02814 -0.02652 -1.54222 D20 2.70933 -0.00029 0.00109 -0.02344 -0.02236 2.68697 D21 0.57273 0.00014 0.00129 -0.01723 -0.01594 0.55679 D22 1.57753 -0.00021 0.00189 -0.03597 -0.03407 1.54345 D23 -0.48063 -0.00024 0.00136 -0.03127 -0.02991 -0.51054 D24 -2.61723 0.00018 0.00156 -0.02507 -0.02349 -2.64072 D25 -0.80394 -0.00022 -0.00169 0.02466 0.02296 -0.78098 D26 -2.94396 -0.00005 -0.00152 0.02892 0.02740 -2.91656 D27 1.27878 0.00002 -0.00217 0.03532 0.03315 1.31193 D28 1.27878 0.00002 -0.00217 0.03532 0.03315 1.31193 D29 -0.86125 0.00019 -0.00200 0.03958 0.03759 -0.82366 D30 -2.92170 0.00026 -0.00265 0.04598 0.04334 -2.87835 D31 -2.94396 -0.00005 -0.00152 0.02892 0.02740 -2.91656 D32 1.19920 0.00012 -0.00136 0.03318 0.03183 1.23104 D33 -0.86125 0.00019 -0.00200 0.03958 0.03759 -0.82366 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.059075 0.001800 NO RMS Displacement 0.018308 0.001200 NO Predicted change in Energy=-7.907512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941162 2.031501 -0.163254 2 6 0 0.756944 2.411028 -0.613301 3 1 0 2.810657 2.646351 -0.297230 4 1 0 0.632727 3.340069 -1.135671 5 6 0 -0.436427 1.573627 -0.389546 6 1 0 -1.401407 2.013548 -0.552948 7 6 0 -0.313843 0.310693 -0.016815 8 1 0 -1.175029 -0.314600 0.122394 9 6 0 1.061764 -0.311479 0.152867 10 1 0 1.380890 -0.722075 -0.804102 11 1 0 1.021522 -1.130309 0.860672 12 6 0 2.087294 0.741068 0.625170 13 1 0 3.091586 0.348228 0.524342 14 1 0 1.924525 0.955146 1.680584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322481 0.000000 3 H 1.073318 2.091176 0.000000 4 H 2.090442 1.073042 2.434668 0.000000 5 C 2.431828 1.474938 3.420938 2.195476 0.000000 6 H 3.365257 2.195476 4.267004 2.497384 1.073042 7 C 2.840365 2.431828 3.911066 3.365257 1.322481 8 H 3.911066 3.420938 4.982873 4.267004 2.091176 9 C 2.522465 2.844639 3.465541 3.895921 2.468280 10 H 2.882148 3.200320 3.694246 4.143755 2.957152 11 H 3.448363 3.844953 4.336463 4.911296 3.316614 12 C 1.519271 2.468280 2.237003 3.459933 2.844639 13 H 2.151667 3.316614 2.456679 4.213401 3.844953 14 H 2.135078 2.957152 2.749028 3.909974 3.200320 6 7 8 9 10 6 H 0.000000 7 C 2.090442 0.000000 8 H 2.434668 1.073318 0.000000 9 C 3.459933 1.519271 2.237003 0.000000 10 H 3.909974 2.135078 2.749028 1.089138 0.000000 11 H 4.213401 2.151667 2.456679 1.083094 1.751364 12 C 3.895921 2.522465 3.465541 1.543579 2.163935 13 H 4.911296 3.448363 4.336463 2.166422 2.415945 14 H 4.143755 2.882148 3.694246 2.163935 3.046683 11 12 13 14 11 H 0.000000 12 C 2.166422 0.000000 13 H 2.565999 1.083094 0.000000 14 H 2.415945 1.089138 1.751364 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 0.052522 1.419211 0.120204 2 6 0 -0.052522 0.735596 1.247409 3 1 0 0.004532 2.491432 0.113036 4 1 0 -0.200081 1.232558 2.186916 5 6 0 0.052522 -0.735596 1.247409 6 1 0 0.200081 -1.232558 2.186916 7 6 0 -0.052522 -1.419211 0.120204 8 1 0 -0.004532 -2.491432 0.113036 9 6 0 -0.319819 -0.702407 -1.192400 10 1 0 -1.396494 -0.608584 -1.327269 11 1 0 0.062658 -1.281469 -2.023959 12 6 0 0.319819 0.702407 -1.192400 13 1 0 -0.062658 1.281469 -2.023959 14 1 0 1.396494 0.608584 -1.327269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0934066 5.0840689 2.7076158 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 219.7486525212 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= 2.73D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001555 Ang= -0.18 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -230.543221695 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472104 0.000046417 0.000566623 2 6 0.000540324 0.000573875 0.000483431 3 1 -0.000076036 -0.000067389 -0.000216014 4 1 0.000077745 -0.000184108 -0.000130326 5 6 -0.000457383 -0.000678120 -0.000431210 6 1 0.000074863 -0.000007698 0.000226410 7 6 0.000355380 0.000100288 -0.000640114 8 1 -0.000009541 0.000174947 0.000162134 9 6 0.000024687 -0.000175523 -0.000081571 10 1 -0.000334871 0.000277882 0.000267437 11 1 0.000074557 -0.000047673 0.000218963 12 6 0.000105641 0.000011718 0.000163628 13 1 0.000108459 -0.000182352 -0.000103734 14 1 -0.000011722 0.000157735 -0.000485656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678120 RMS 0.000298386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437863 RMS 0.000154268 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.09D-05 DEPred=-7.91D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.4270D+00 4.6848D-01 Trust test= 8.97D-01 RLast= 1.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00297 0.00810 0.01003 0.01288 0.01664 Eigenvalues --- 0.01846 0.01940 0.03794 0.04570 0.05433 Eigenvalues --- 0.06124 0.08832 0.08958 0.09084 0.11791 Eigenvalues --- 0.15436 0.15971 0.15998 0.16068 0.20372 Eigenvalues --- 0.20861 0.21999 0.27086 0.27492 0.27814 Eigenvalues --- 0.28943 0.36878 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37276 0.37671 0.50956 Eigenvalues --- 0.61775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.06885304D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93253 0.06747 Iteration 1 RMS(Cart)= 0.00564879 RMS(Int)= 0.00002063 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 ClnCor: largest displacement from symmetrization is 1.48D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49913 -0.00032 0.00013 -0.00122 -0.00109 2.49804 R2 2.02828 -0.00007 0.00002 -0.00026 -0.00024 2.02804 R3 2.87101 -0.00018 0.00019 -0.00120 -0.00102 2.86999 R4 2.02775 -0.00010 -0.00001 -0.00021 -0.00023 2.02753 R5 2.78723 0.00037 0.00004 0.00060 0.00065 2.78787 R6 2.02775 -0.00010 -0.00001 -0.00021 -0.00023 2.02753 R7 2.49913 -0.00032 0.00013 -0.00122 -0.00109 2.49804 R8 2.02828 -0.00007 0.00002 -0.00026 -0.00024 2.02804 R9 2.87101 -0.00018 0.00019 -0.00120 -0.00102 2.86999 R10 2.05817 -0.00044 -0.00008 -0.00079 -0.00087 2.05730 R11 2.04675 0.00018 0.00000 0.00050 0.00050 2.04725 R12 2.91694 -0.00003 -0.00005 0.00046 0.00040 2.91735 R13 2.04675 0.00018 0.00000 0.00050 0.00050 2.04725 R14 2.05817 -0.00044 -0.00008 -0.00079 -0.00087 2.05730 A1 2.11593 -0.00017 -0.00014 -0.00070 -0.00084 2.11509 A2 2.10190 0.00014 -0.00014 0.00218 0.00203 2.10393 A3 2.06397 0.00004 0.00030 -0.00111 -0.00082 2.06315 A4 2.11507 0.00001 0.00009 -0.00047 -0.00039 2.11468 A5 2.10592 -0.00007 -0.00011 0.00057 0.00046 2.10638 A6 2.06207 0.00007 0.00003 0.00001 0.00003 2.06210 A7 2.06207 0.00007 0.00003 0.00001 0.00003 2.06210 A8 2.10592 -0.00007 -0.00011 0.00057 0.00046 2.10638 A9 2.11507 0.00001 0.00009 -0.00047 -0.00039 2.11468 A10 2.11593 -0.00017 -0.00014 -0.00070 -0.00084 2.11509 A11 2.10190 0.00014 -0.00014 0.00218 0.00203 2.10393 A12 2.06397 0.00004 0.00030 -0.00111 -0.00082 2.06315 A13 1.89817 -0.00023 -0.00023 -0.00203 -0.00225 1.89592 A14 1.92724 0.00013 0.00020 0.00011 0.00032 1.92756 A15 1.93530 0.00002 -0.00037 0.00315 0.00276 1.93806 A16 1.87557 0.00008 0.00025 -0.00002 0.00022 1.87579 A17 1.90842 0.00009 -0.00028 0.00118 0.00091 1.90932 A18 1.91797 -0.00009 0.00043 -0.00247 -0.00203 1.91594 A19 1.93530 0.00002 -0.00037 0.00315 0.00276 1.93806 A20 1.92724 0.00013 0.00020 0.00011 0.00032 1.92756 A21 1.89817 -0.00023 -0.00023 -0.00203 -0.00225 1.89592 A22 1.91797 -0.00009 0.00043 -0.00247 -0.00203 1.91594 A23 1.90842 0.00009 -0.00028 0.00118 0.00091 1.90932 A24 1.87557 0.00008 0.00025 -0.00002 0.00022 1.87579 D1 0.01232 -0.00002 0.00093 -0.00246 -0.00153 0.01079 D2 -3.11188 -0.00025 -0.00046 -0.01013 -0.01059 -3.12247 D3 3.09631 0.00013 0.00147 0.00526 0.00672 3.10303 D4 -0.02789 -0.00009 0.00008 -0.00241 -0.00234 -0.03022 D5 0.55679 -0.00012 0.00108 -0.00963 -0.00857 0.54823 D6 2.68697 -0.00014 0.00151 -0.01055 -0.00905 2.67793 D7 -1.54222 -0.00010 0.00179 -0.01173 -0.00994 -1.55216 D8 -2.64072 0.00002 0.00159 -0.00214 -0.00056 -2.64127 D9 -0.51054 0.00001 0.00202 -0.00305 -0.00104 -0.51157 D10 1.54345 0.00005 0.00230 -0.00423 -0.00193 1.54152 D11 2.88785 -0.00002 -0.00207 0.00174 -0.00032 2.88752 D12 -0.27062 0.00019 -0.00072 0.00918 0.00846 -0.26216 D13 -0.23687 -0.00024 -0.00342 -0.00569 -0.00911 -0.24598 D14 2.88785 -0.00002 -0.00207 0.00174 -0.00032 2.88752 D15 -3.11188 -0.00025 -0.00046 -0.01013 -0.01059 -3.12247 D16 -0.02789 -0.00009 0.00008 -0.00241 -0.00234 -0.03022 D17 0.01232 -0.00002 0.00093 -0.00246 -0.00153 0.01079 D18 3.09631 0.00013 0.00147 0.00526 0.00672 3.10303 D19 -1.54222 -0.00010 0.00179 -0.01173 -0.00994 -1.55216 D20 2.68697 -0.00014 0.00151 -0.01055 -0.00905 2.67793 D21 0.55679 -0.00012 0.00108 -0.00963 -0.00857 0.54823 D22 1.54345 0.00005 0.00230 -0.00423 -0.00193 1.54152 D23 -0.51054 0.00001 0.00202 -0.00305 -0.00104 -0.51157 D24 -2.64072 0.00002 0.00159 -0.00214 -0.00056 -2.64127 D25 -0.78098 0.00024 -0.00155 0.01520 0.01365 -0.76733 D26 -2.91656 0.00012 -0.00185 0.01463 0.01278 -2.90378 D27 1.31193 0.00003 -0.00224 0.01541 0.01317 1.32510 D28 1.31193 0.00003 -0.00224 0.01541 0.01317 1.32510 D29 -0.82366 -0.00009 -0.00254 0.01484 0.01230 -0.81136 D30 -2.87835 -0.00018 -0.00292 0.01562 0.01269 -2.86566 D31 -2.91656 0.00012 -0.00185 0.01463 0.01278 -2.90378 D32 1.23104 0.00001 -0.00215 0.01406 0.01192 1.24295 D33 -0.82366 -0.00009 -0.00254 0.01484 0.01230 -0.81136 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.019729 0.001800 NO RMS Displacement 0.005647 0.001200 NO Predicted change in Energy=-1.254774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939237 2.034189 -0.158704 2 6 0 0.755819 2.414086 -0.608852 3 1 0 2.808809 2.648293 -0.294590 4 1 0 0.632676 3.342896 -1.131642 5 6 0 -0.436759 1.572399 -0.394912 6 1 0 -1.402073 2.011623 -0.557429 7 6 0 -0.313557 0.310065 -0.022397 8 1 0 -1.174947 -0.314324 0.118642 9 6 0 1.060639 -0.311655 0.155368 10 1 0 1.379182 -0.729664 -0.798057 11 1 0 1.018315 -1.125292 0.869417 12 6 0 2.088870 0.740677 0.622953 13 1 0 3.092100 0.346594 0.513902 14 1 0 1.934053 0.952907 1.679462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321905 0.000000 3 H 1.073193 2.090067 0.000000 4 H 2.089600 1.072922 2.432835 0.000000 5 C 2.431954 1.475280 3.420720 2.195705 0.000000 6 H 3.365093 2.195705 4.266845 2.498442 1.072922 7 C 2.840118 2.431954 3.910317 3.365093 1.321905 8 H 3.910317 3.420720 4.981784 4.266845 2.090067 9 C 2.524591 2.847211 3.466966 3.898114 2.468738 10 H 2.891595 3.210537 3.702420 4.153830 2.959672 11 H 3.447819 3.844656 4.335981 4.910974 3.315615 12 C 1.518733 2.468738 2.235889 3.459863 2.847211 13 H 2.151620 3.315615 2.455958 4.211224 3.844656 14 H 2.132616 2.959672 2.745253 3.912536 3.210537 6 7 8 9 10 6 H 0.000000 7 C 2.089600 0.000000 8 H 2.432835 1.073193 0.000000 9 C 3.459863 1.518733 2.235889 0.000000 10 H 3.912536 2.132616 2.745253 1.088679 0.000000 11 H 4.211224 2.151620 2.455958 1.083358 1.751348 12 C 3.898114 2.524591 3.466966 1.543793 2.164447 13 H 4.910974 3.447819 4.335981 2.165334 2.411153 14 H 4.153830 2.891595 3.702420 2.164447 3.045822 11 12 13 14 11 H 0.000000 12 C 2.165334 0.000000 13 H 2.567766 1.083358 0.000000 14 H 2.411153 1.088679 1.751348 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 0.050859 1.419148 0.121099 2 6 0 -0.050859 0.735884 1.248147 3 1 0 -0.004528 2.490888 0.114041 4 1 0 -0.201539 1.232857 2.187017 5 6 0 0.050859 -0.735884 1.248147 6 1 0 0.201539 -1.232857 2.187017 7 6 0 -0.050859 -1.419148 0.121099 8 1 0 0.004528 -2.490888 0.114041 9 6 0 -0.313865 -0.705205 -1.193307 10 1 0 -1.390128 -0.621935 -1.334532 11 1 0 0.079383 -1.281427 -2.022155 12 6 0 0.313865 0.705205 -1.193307 13 1 0 -0.079383 1.281427 -2.022155 14 1 0 1.390128 0.621935 -1.334532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0919803 5.0840329 2.7043429 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 219.7330605127 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= 2.71D-03 NBF= 35 35 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 35 35 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001719 Ang= -0.20 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) = -230.543228745 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185185 -0.000239339 -0.000098742 2 6 0.000044919 0.000117343 -0.000520059 3 1 -0.000025476 0.000169110 0.000123734 4 1 -0.000014212 0.000019167 0.000058916 5 6 -0.000333888 0.000245849 0.000338121 6 1 0.000013401 -0.000018147 -0.000059427 7 6 0.000099638 -0.000118642 0.000278070 8 1 -0.000082127 -0.000033869 -0.000191482 9 6 0.000065306 -0.000238152 -0.000096829 10 1 -0.000014558 0.000094521 0.000100347 11 1 -0.000052790 -0.000001325 -0.000023613 12 6 0.000138763 -0.000018332 0.000225313 13 1 0.000008442 0.000057064 -0.000004309 14 1 -0.000032603 -0.000035247 -0.000130040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520059 RMS 0.000158729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231455 RMS 0.000078053 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.05D-06 DEPred=-1.25D-05 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.4270D+00 1.5071D-01 Trust test= 5.62D-01 RLast= 5.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00808 0.01050 0.01287 0.01839 Eigenvalues --- 0.01939 0.02233 0.03782 0.04709 0.05429 Eigenvalues --- 0.06024 0.08964 0.08982 0.09565 0.11811 Eigenvalues --- 0.15474 0.15979 0.16000 0.16092 0.20417 Eigenvalues --- 0.20821 0.21999 0.26811 0.27340 0.27818 Eigenvalues --- 0.28985 0.36617 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37318 0.37383 0.50969 Eigenvalues --- 0.62040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.25291562D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69641 0.29848 0.00511 Iteration 1 RMS(Cart)= 0.00104373 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 ClnCor: largest displacement from symmetrization is 3.25D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49804 0.00023 0.00034 0.00007 0.00040 2.49844 R2 2.02804 0.00006 0.00007 0.00002 0.00009 2.02813 R3 2.86999 0.00013 0.00032 0.00005 0.00038 2.87037 R4 2.02753 -0.00001 0.00007 -0.00013 -0.00006 2.02747 R5 2.78787 0.00019 -0.00019 0.00102 0.00083 2.78870 R6 2.02753 -0.00001 0.00007 -0.00013 -0.00006 2.02747 R7 2.49804 0.00023 0.00034 0.00007 0.00040 2.49844 R8 2.02804 0.00006 0.00007 0.00002 0.00009 2.02813 R9 2.86999 0.00013 0.00032 0.00005 0.00038 2.87037 R10 2.05730 -0.00013 0.00026 -0.00068 -0.00043 2.05688 R11 2.04725 -0.00001 -0.00015 0.00012 -0.00003 2.04721 R12 2.91735 0.00012 -0.00013 0.00040 0.00027 2.91762 R13 2.04725 -0.00001 -0.00015 0.00012 -0.00003 2.04721 R14 2.05730 -0.00013 0.00026 -0.00068 -0.00043 2.05688 A1 2.11509 -0.00010 0.00024 -0.00081 -0.00056 2.11453 A2 2.10393 0.00007 -0.00063 0.00065 0.00003 2.10396 A3 2.06315 0.00003 0.00027 0.00013 0.00040 2.06355 A4 2.11468 0.00004 0.00012 0.00002 0.00015 2.11483 A5 2.10638 -0.00007 -0.00015 -0.00026 -0.00040 2.10597 A6 2.06210 0.00003 -0.00001 0.00023 0.00022 2.06232 A7 2.06210 0.00003 -0.00001 0.00023 0.00022 2.06232 A8 2.10638 -0.00007 -0.00015 -0.00026 -0.00040 2.10597 A9 2.11468 0.00004 0.00012 0.00002 0.00015 2.11483 A10 2.11509 -0.00010 0.00024 -0.00081 -0.00056 2.11453 A11 2.10393 0.00007 -0.00063 0.00065 0.00003 2.10396 A12 2.06315 0.00003 0.00027 0.00013 0.00040 2.06355 A13 1.89592 0.00004 0.00067 -0.00095 -0.00028 1.89563 A14 1.92756 -0.00005 -0.00008 0.00010 0.00002 1.92758 A15 1.93806 -0.00002 -0.00086 0.00049 -0.00037 1.93769 A16 1.87579 0.00001 -0.00005 0.00051 0.00046 1.87625 A17 1.90932 -0.00004 -0.00030 -0.00006 -0.00036 1.90897 A18 1.91594 0.00007 0.00065 -0.00010 0.00055 1.91649 A19 1.93806 -0.00002 -0.00086 0.00049 -0.00037 1.93769 A20 1.92756 -0.00005 -0.00008 0.00010 0.00002 1.92758 A21 1.89592 0.00004 0.00067 -0.00095 -0.00028 1.89563 A22 1.91594 0.00007 0.00065 -0.00010 0.00055 1.91649 A23 1.90932 -0.00004 -0.00030 -0.00006 -0.00036 1.90897 A24 1.87579 0.00001 -0.00005 0.00051 0.00046 1.87625 D1 0.01079 0.00004 0.00054 0.00071 0.00125 0.01203 D2 -3.12247 0.00016 0.00318 0.00211 0.00529 -3.11718 D3 3.10303 -0.00004 -0.00193 0.00009 -0.00183 3.10120 D4 -0.03022 0.00008 0.00072 0.00149 0.00221 -0.02802 D5 0.54823 0.00001 0.00268 -0.00234 0.00034 0.54857 D6 2.67793 0.00005 0.00286 -0.00206 0.00080 2.67873 D7 -1.55216 0.00005 0.00315 -0.00196 0.00120 -1.55097 D8 -2.64127 -0.00007 0.00029 -0.00297 -0.00268 -2.64395 D9 -0.51157 -0.00003 0.00047 -0.00269 -0.00222 -0.51379 D10 1.54152 -0.00003 0.00076 -0.00258 -0.00182 1.53970 D11 2.88752 -0.00001 -0.00006 0.00034 0.00028 2.88780 D12 -0.26216 -0.00013 -0.00262 -0.00102 -0.00364 -0.26581 D13 -0.24598 0.00012 0.00251 0.00169 0.00420 -0.24178 D14 2.88752 -0.00001 -0.00006 0.00034 0.00028 2.88780 D15 -3.12247 0.00016 0.00318 0.00211 0.00529 -3.11718 D16 -0.03022 0.00008 0.00072 0.00149 0.00221 -0.02802 D17 0.01079 0.00004 0.00054 0.00071 0.00125 0.01203 D18 3.10303 -0.00004 -0.00193 0.00009 -0.00183 3.10120 D19 -1.55216 0.00005 0.00315 -0.00196 0.00120 -1.55097 D20 2.67793 0.00005 0.00286 -0.00206 0.00080 2.67873 D21 0.54823 0.00001 0.00268 -0.00234 0.00034 0.54857 D22 1.54152 -0.00003 0.00076 -0.00258 -0.00182 1.53970 D23 -0.51157 -0.00003 0.00047 -0.00269 -0.00222 -0.51379 D24 -2.64127 -0.00007 0.00029 -0.00297 -0.00268 -2.64395 D25 -0.76733 -0.00003 -0.00426 0.00268 -0.00159 -0.76891 D26 -2.90378 -0.00001 -0.00402 0.00229 -0.00174 -2.90552 D27 1.32510 -0.00003 -0.00417 0.00177 -0.00240 1.32270 D28 1.32510 -0.00003 -0.00417 0.00177 -0.00240 1.32270 D29 -0.81136 0.00000 -0.00393 0.00138 -0.00255 -0.81391 D30 -2.86566 -0.00003 -0.00407 0.00085 -0.00322 -2.86888 D31 -2.90378 -0.00001 -0.00402 0.00229 -0.00174 -2.90552 D32 1.24295 0.00002 -0.00378 0.00190 -0.00189 1.24107 D33 -0.81136 0.00000 -0.00393 0.00138 -0.00255 -0.81391 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.003262 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-2.668828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939772 2.033559 -0.159749 2 6 0 0.756295 2.413392 -0.610427 3 1 0 2.808661 2.649104 -0.293851 4 1 0 0.632948 3.342529 -1.132524 5 6 0 -0.436994 1.572792 -0.393186 6 1 0 -1.402226 2.011840 -0.556471 7 6 0 -0.313643 0.310130 -0.021068 8 1 0 -1.175270 -0.314542 0.117606 9 6 0 1.060772 -0.311939 0.155478 10 1 0 1.378704 -0.728470 -0.798541 11 1 0 1.018733 -1.126284 0.868710 12 6 0 2.089113 0.740489 0.623080 13 1 0 3.092502 0.346557 0.515126 14 1 0 1.932996 0.953641 1.678980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322120 0.000000 3 H 1.073241 2.089973 0.000000 4 H 2.089852 1.072892 2.432682 0.000000 5 C 2.432246 1.475718 3.420906 2.196217 0.000000 6 H 3.365532 2.196217 4.266924 2.498900 1.072892 7 C 2.840302 2.432246 3.910753 3.365532 1.322120 8 H 3.910753 3.420906 4.982389 4.266924 2.089973 9 C 2.524554 2.847235 3.467678 3.898349 2.469119 10 H 2.889923 3.208438 3.702363 4.152196 2.959203 11 H 3.448282 3.845260 4.336928 4.911625 3.316102 12 C 1.518932 2.469119 2.236364 3.460228 2.847235 13 H 2.151794 3.316102 2.456976 4.211888 3.845260 14 H 2.132415 2.959203 2.744712 3.911709 3.208438 6 7 8 9 10 6 H 0.000000 7 C 2.089852 0.000000 8 H 2.432682 1.073241 0.000000 9 C 3.460228 1.518932 2.236364 0.000000 10 H 3.911709 2.132415 2.744712 1.088453 0.000000 11 H 4.211888 2.151794 2.456976 1.083339 1.751445 12 C 3.898349 2.524554 3.467678 1.543938 2.164146 13 H 4.911625 3.448282 4.336928 2.165846 2.412157 14 H 4.152196 2.889923 3.702363 2.164146 3.045463 11 12 13 14 11 H 0.000000 12 C 2.165846 0.000000 13 H 2.568034 1.083339 0.000000 14 H 2.412157 1.088453 1.751445 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 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 1 0 -0.000032 2.491194 0.114656 4 1 0 -0.200787 1.233211 2.187122 5 6 0 0.051592 -0.736053 1.248149 6 1 0 0.200787 -1.233211 2.187122 7 6 0 -0.051592 -1.419214 0.120920 8 1 0 0.000032 -2.491194 0.114656 9 6 0 -0.314874 -0.704834 -1.193423 10 1 0 -1.390971 -0.619605 -1.333000 11 1 0 0.076518 -1.281735 -2.022653 12 6 0 0.314874 0.704834 -1.193423 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 1.390971 0.619605 -1.333000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911499 5.0829847 2.7041959 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 219.7156046476 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000451 Ang= 0.05 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) = -230.543231101 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045700 -0.000084974 -0.000066110 2 6 -0.000030916 0.000019643 0.000124189 3 1 0.000028040 0.000011040 -0.000013464 4 1 -0.000011818 -0.000009141 -0.000008006 5 6 0.000046095 -0.000038721 -0.000114632 6 1 0.000008210 0.000013676 0.000005734 7 6 0.000058788 0.000068523 0.000074351 8 1 -0.000024219 -0.000015844 0.000015870 9 6 -0.000032192 -0.000016576 -0.000053378 10 1 0.000031413 -0.000016075 -0.000016268 11 1 -0.000016941 0.000012532 -0.000009685 12 6 0.000001974 0.000054556 0.000034352 13 1 -0.000009127 0.000020231 -0.000006728 14 1 -0.000003608 -0.000018871 0.000033774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124189 RMS 0.000042555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069311 RMS 0.000017752 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.36D-06 DEPred=-2.67D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.4270D+00 4.1756D-02 Trust test= 8.83D-01 RLast= 1.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00808 0.01009 0.01287 0.01821 Eigenvalues --- 0.01940 0.02846 0.03784 0.04637 0.05430 Eigenvalues --- 0.06002 0.08947 0.08979 0.09385 0.11807 Eigenvalues --- 0.15394 0.15976 0.15999 0.16072 0.20402 Eigenvalues --- 0.20415 0.21999 0.27029 0.27283 0.27817 Eigenvalues --- 0.29530 0.36523 0.37166 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37265 0.37506 0.50967 Eigenvalues --- 0.62098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.30061494D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73987 0.17262 0.07731 0.01019 Iteration 1 RMS(Cart)= 0.00042385 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 3.74D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49844 -0.00003 0.00001 -0.00003 -0.00003 2.49842 R2 2.02813 0.00003 0.00000 0.00007 0.00007 2.02820 R3 2.87037 -0.00003 0.00002 -0.00005 -0.00003 2.87033 R4 2.02747 0.00000 0.00003 -0.00004 0.00000 2.02747 R5 2.78870 -0.00007 -0.00027 0.00008 -0.00019 2.78851 R6 2.02747 0.00000 0.00003 -0.00004 0.00000 2.02747 R7 2.49844 -0.00003 0.00001 -0.00003 -0.00003 2.49842 R8 2.02813 0.00003 0.00000 0.00007 0.00007 2.02820 R9 2.87037 -0.00003 0.00002 -0.00005 -0.00003 2.87033 R10 2.05688 0.00003 0.00018 -0.00012 0.00006 2.05694 R11 2.04721 -0.00002 -0.00004 0.00001 -0.00003 2.04719 R12 2.91762 0.00001 -0.00011 0.00010 -0.00001 2.91761 R13 2.04721 -0.00002 -0.00004 0.00001 -0.00003 2.04719 R14 2.05688 0.00003 0.00018 -0.00012 0.00006 2.05694 A1 2.11453 0.00000 0.00020 -0.00024 -0.00004 2.11448 A2 2.10396 0.00001 -0.00021 0.00019 -0.00001 2.10395 A3 2.06355 -0.00001 0.00001 0.00001 0.00002 2.06357 A4 2.11483 0.00001 0.00001 0.00008 0.00009 2.11492 A5 2.10597 0.00000 0.00005 -0.00006 -0.00001 2.10596 A6 2.06232 -0.00002 -0.00006 -0.00001 -0.00007 2.06225 A7 2.06232 -0.00002 -0.00006 -0.00001 -0.00007 2.06225 A8 2.10597 0.00000 0.00005 -0.00006 -0.00001 2.10596 A9 2.11483 0.00001 0.00001 0.00008 0.00009 2.11492 A10 2.11453 0.00000 0.00020 -0.00024 -0.00004 2.11448 A11 2.10396 0.00001 -0.00021 0.00019 -0.00001 2.10395 A12 2.06355 -0.00001 0.00001 0.00001 0.00002 2.06357 A13 1.89563 0.00002 0.00024 0.00005 0.00029 1.89592 A14 1.92758 0.00000 0.00000 -0.00013 -0.00013 1.92745 A15 1.93769 -0.00002 -0.00020 -0.00012 -0.00032 1.93737 A16 1.87625 0.00000 -0.00010 0.00017 0.00007 1.87632 A17 1.90897 0.00000 -0.00003 0.00000 -0.00002 1.90894 A18 1.91649 0.00000 0.00010 0.00003 0.00013 1.91662 A19 1.93769 -0.00002 -0.00020 -0.00012 -0.00032 1.93737 A20 1.92758 0.00000 0.00000 -0.00013 -0.00013 1.92745 A21 1.89563 0.00002 0.00024 0.00005 0.00029 1.89592 A22 1.91649 0.00000 0.00010 0.00003 0.00013 1.91662 A23 1.90897 0.00000 -0.00003 0.00000 -0.00002 1.90894 A24 1.87625 0.00000 -0.00010 0.00017 0.00007 1.87632 D1 0.01203 0.00001 -0.00005 0.00060 0.00055 0.01258 D2 -3.11718 -0.00001 -0.00052 0.00001 -0.00050 -3.11768 D3 3.10120 -0.00001 0.00011 -0.00033 -0.00022 3.10098 D4 -0.02802 -0.00003 -0.00036 -0.00092 -0.00127 -0.02929 D5 0.54857 0.00003 0.00082 0.00043 0.00125 0.54982 D6 2.67873 0.00002 0.00081 0.00030 0.00111 2.67984 D7 -1.55097 0.00002 0.00083 0.00046 0.00129 -1.54967 D8 -2.64395 0.00001 0.00098 -0.00048 0.00050 -2.64345 D9 -0.51379 0.00000 0.00097 -0.00061 0.00036 -0.51343 D10 1.53970 0.00001 0.00099 -0.00045 0.00054 1.54024 D11 2.88780 0.00000 -0.00036 0.00061 0.00026 2.88806 D12 -0.26581 0.00002 0.00010 0.00118 0.00128 -0.26453 D13 -0.24178 -0.00002 -0.00081 0.00004 -0.00077 -0.24254 D14 2.88780 0.00000 -0.00036 0.00061 0.00026 2.88806 D15 -3.11718 -0.00001 -0.00052 0.00001 -0.00050 -3.11768 D16 -0.02802 -0.00003 -0.00036 -0.00092 -0.00127 -0.02929 D17 0.01203 0.00001 -0.00005 0.00060 0.00055 0.01258 D18 3.10120 -0.00001 0.00011 -0.00033 -0.00022 3.10098 D19 -1.55097 0.00002 0.00083 0.00046 0.00129 -1.54967 D20 2.67873 0.00002 0.00081 0.00030 0.00111 2.67984 D21 0.54857 0.00003 0.00082 0.00043 0.00125 0.54982 D22 1.53970 0.00001 0.00099 -0.00045 0.00054 1.54024 D23 -0.51379 0.00000 0.00097 -0.00061 0.00036 -0.51343 D24 -2.64395 0.00001 0.00098 -0.00048 0.00050 -2.64345 D25 -0.76891 -0.00001 -0.00102 -0.00005 -0.00107 -0.76998 D26 -2.90552 0.00000 -0.00095 0.00017 -0.00078 -2.90630 D27 1.32270 0.00000 -0.00087 -0.00006 -0.00093 1.32177 D28 1.32270 0.00000 -0.00087 -0.00006 -0.00093 1.32177 D29 -0.81391 0.00002 -0.00080 0.00016 -0.00064 -0.81455 D30 -2.86888 0.00002 -0.00071 -0.00007 -0.00079 -2.86967 D31 -2.90552 0.00000 -0.00095 0.00017 -0.00078 -2.90630 D32 1.24107 0.00002 -0.00088 0.00039 -0.00049 1.24058 D33 -0.81391 0.00002 -0.00080 0.00016 -0.00064 -0.81455 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.811695D-07 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(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5189 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0729 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4757 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0729 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5189 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5439 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1534 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.5481 -DE/DX = 0.0 ! ! A3 A(3,1,12) 118.2326 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1706 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.6635 -DE/DX = 0.0 ! ! A6 A(4,2,5) 118.1623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 118.1623 -DE/DX = 0.0 ! ! A8 A(2,5,7) 120.6635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.1706 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.1534 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.5481 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.2326 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.6118 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.4423 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.0213 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5011 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3757 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8067 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.0213 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.4423 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.6118 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8067 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3757 -DE/DX = 0.0 ! ! A24 A(13,12,14) 107.5011 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.6894 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.6013 -DE/DX = 0.0 ! ! D3 D(12,1,2,4) 177.6855 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) -1.6053 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 31.4307 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.4797 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -88.8638 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -151.4871 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -29.4382 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 88.2184 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 165.4588 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -15.2295 -DE/DX = 0.0 ! ! D13 D(4,2,5,6) -13.8528 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 165.4588 -DE/DX = 0.0 ! ! D15 D(2,5,7,8) -178.6013 -DE/DX = 0.0 ! ! D16 D(2,5,7,9) -1.6053 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.6894 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 177.6855 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -88.8638 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 153.4797 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 31.4307 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 88.2184 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -29.4382 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) -151.4871 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) -44.0555 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -166.4738 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 75.7848 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 75.7848 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -46.6335 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -164.3749 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -166.4738 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 71.1079 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -46.6335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939772 2.033559 -0.159749 2 6 0 0.756295 2.413392 -0.610427 3 1 0 2.808661 2.649104 -0.293851 4 1 0 0.632948 3.342529 -1.132524 5 6 0 -0.436994 1.572792 -0.393186 6 1 0 -1.402226 2.011840 -0.556471 7 6 0 -0.313643 0.310130 -0.021068 8 1 0 -1.175270 -0.314542 0.117606 9 6 0 1.060772 -0.311939 0.155478 10 1 0 1.378704 -0.728470 -0.798541 11 1 0 1.018733 -1.126284 0.868710 12 6 0 2.089113 0.740489 0.623080 13 1 0 3.092502 0.346557 0.515126 14 1 0 1.932996 0.953641 1.678980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322120 0.000000 3 H 1.073241 2.089973 0.000000 4 H 2.089852 1.072892 2.432682 0.000000 5 C 2.432246 1.475718 3.420906 2.196217 0.000000 6 H 3.365532 2.196217 4.266924 2.498900 1.072892 7 C 2.840302 2.432246 3.910753 3.365532 1.322120 8 H 3.910753 3.420906 4.982389 4.266924 2.089973 9 C 2.524554 2.847235 3.467678 3.898349 2.469119 10 H 2.889923 3.208438 3.702363 4.152196 2.959203 11 H 3.448282 3.845260 4.336928 4.911625 3.316102 12 C 1.518932 2.469119 2.236364 3.460228 2.847235 13 H 2.151794 3.316102 2.456976 4.211888 3.845260 14 H 2.132415 2.959203 2.744712 3.911709 3.208438 6 7 8 9 10 6 H 0.000000 7 C 2.089852 0.000000 8 H 2.432682 1.073241 0.000000 9 C 3.460228 1.518932 2.236364 0.000000 10 H 3.911709 2.132415 2.744712 1.088453 0.000000 11 H 4.211888 2.151794 2.456976 1.083339 1.751445 12 C 3.898349 2.524554 3.467678 1.543938 2.164146 13 H 4.911625 3.448282 4.336928 2.165846 2.412157 14 H 4.152196 2.889923 3.702363 2.164146 3.045463 11 12 13 14 11 H 0.000000 12 C 2.165846 0.000000 13 H 2.568034 1.083339 0.000000 14 H 2.412157 1.088453 1.751445 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 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 1 0 -0.000032 2.491194 0.114656 4 1 0 -0.200787 1.233211 2.187122 5 6 0 0.051592 -0.736053 1.248149 6 1 0 0.200787 -1.233211 2.187122 7 6 0 -0.051592 -1.419214 0.120920 8 1 0 0.000032 -2.491194 0.114656 9 6 0 -0.314874 -0.704834 -1.193423 10 1 0 -1.390971 -0.619605 -1.333000 11 1 0 0.076518 -1.281735 -2.022653 12 6 0 0.314874 0.704834 -1.193423 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 1.390971 0.619605 -1.333000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911499 5.0829847 2.7041959 ********************************************************************** 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 -11.16493 Alpha occ. eigenvalues -- -11.16445 -1.13125 -1.01192 -1.00467 -0.84946 Alpha occ. eigenvalues -- -0.79925 -0.69307 -0.67157 -0.61059 -0.58518 Alpha occ. eigenvalues -- -0.58263 -0.54153 -0.51343 -0.47039 -0.44600 Alpha occ. eigenvalues -- -0.42385 -0.30292 Alpha virt. eigenvalues -- 0.13620 0.26306 0.26763 0.31574 0.32796 Alpha virt. eigenvalues -- 0.33884 0.35250 0.36137 0.37939 0.40541 Alpha virt. eigenvalues -- 0.42084 0.44455 0.46707 0.55677 0.65786 Alpha virt. eigenvalues -- 0.73605 0.87894 0.92752 0.94363 0.98196 Alpha virt. eigenvalues -- 1.02103 1.03048 1.05130 1.06808 1.09754 Alpha virt. eigenvalues -- 1.10457 1.13195 1.16456 1.18349 1.20761 Alpha virt. eigenvalues -- 1.30501 1.31968 1.33286 1.36877 1.37085 Alpha virt. eigenvalues -- 1.41888 1.43571 1.43731 1.50666 1.57407 Alpha virt. eigenvalues -- 1.67322 1.72850 1.74643 1.81626 2.05948 Alpha virt. eigenvalues -- 2.25815 2.31535 2.60831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295467 0.535977 0.405040 -0.035783 -0.101967 0.001903 2 C 0.535977 5.232165 -0.040642 0.401008 0.341158 -0.031377 3 H 0.405040 -0.040642 0.439942 -0.001905 0.002680 -0.000036 4 H -0.035783 0.401008 -0.001905 0.434763 -0.031377 -0.000542 5 C -0.101967 0.341158 0.002680 -0.031377 5.232165 0.401008 6 H 0.001903 -0.031377 -0.000036 -0.000542 0.401008 0.434763 7 C -0.002470 -0.101967 -0.000182 0.001903 0.535977 -0.035783 8 H -0.000182 0.002680 0.000001 -0.000036 -0.040642 -0.001905 9 C -0.081774 0.001973 0.002022 0.000102 -0.097414 0.002142 10 H 0.003461 0.002088 -0.000023 -0.000005 -0.001214 -0.000052 11 H 0.004015 -0.000450 -0.000019 0.000000 0.003736 -0.000029 12 C 0.281110 -0.097414 -0.031701 0.002142 0.001973 0.000102 13 H -0.043884 0.003736 -0.002241 -0.000029 -0.000450 0.000000 14 H -0.054239 -0.001214 0.000778 -0.000052 0.002088 -0.000005 7 8 9 10 11 12 1 C -0.002470 -0.000182 -0.081774 0.003461 0.004015 0.281110 2 C -0.101967 0.002680 0.001973 0.002088 -0.000450 -0.097414 3 H -0.000182 0.000001 0.002022 -0.000023 -0.000019 -0.031701 4 H 0.001903 -0.000036 0.000102 -0.000005 0.000000 0.002142 5 C 0.535977 -0.040642 -0.097414 -0.001214 0.003736 0.001973 6 H -0.035783 -0.001905 0.002142 -0.000052 -0.000029 0.000102 7 C 5.295467 0.405040 0.281110 -0.054239 -0.043884 -0.081774 8 H 0.405040 0.439942 -0.031701 0.000778 -0.002241 0.002022 9 C 0.281110 -0.031701 5.416384 0.380482 0.391800 0.269949 10 H -0.054239 0.000778 0.380482 0.509076 -0.024257 -0.046087 11 H -0.043884 -0.002241 0.391800 -0.024257 0.497565 -0.040220 12 C -0.081774 0.002022 0.269949 -0.046087 -0.040220 5.416384 13 H 0.004015 -0.000019 -0.040220 -0.002777 -0.001061 0.391800 14 H 0.003461 -0.000023 -0.046087 0.003527 -0.002777 0.380482 13 14 1 C -0.043884 -0.054239 2 C 0.003736 -0.001214 3 H -0.002241 0.000778 4 H -0.000029 -0.000052 5 C -0.000450 0.002088 6 H 0.000000 -0.000005 7 C 0.004015 0.003461 8 H -0.000019 -0.000023 9 C -0.040220 -0.046087 10 H -0.002777 0.003527 11 H -0.001061 -0.002777 12 C 0.391800 0.380482 13 H 0.497565 -0.024257 14 H -0.024257 0.509076 Mulliken charges: 1 1 C -0.206673 2 C -0.247721 3 H 0.226286 4 H 0.229813 5 C -0.247721 6 H 0.229813 7 C -0.206673 8 H 0.226286 9 C -0.448769 10 H 0.229241 11 H 0.217824 12 C -0.448769 13 H 0.217824 14 H 0.229241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019612 2 C -0.017908 5 C -0.017908 7 C 0.019612 9 C -0.001704 12 C -0.001704 Electronic spatial extent (au): = 505.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3901 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3670 YY= -34.8508 ZZ= -34.6719 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7371 YY= 1.7791 ZZ= 1.9580 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6641 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1236 XYZ= -0.8162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5509 YYYY= -283.6942 ZZZZ= -297.2399 XXXY= -9.6108 XXXZ= 0.0000 YYYX= -12.7257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.2195 XXZZ= -66.5257 YYZZ= -99.1255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9548 N-N= 2.197156046476D+02 E-N=-9.753967734951D+02 KE= 2.301548173308D+02 Symmetry A KE= 1.175860277531D+02 Symmetry B KE= 1.125687895777D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H8|CYK13|16-Oct-2015|0 ||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine||4-1 d iene||0,1|C,1.9397720196,2.033559157,-0.1597489506|C,0.7562953372,2.41 33917015,-0.6104266636|H,2.8086612264,2.649103953,-0.2938506292|H,0.63 29478412,3.342528748,-1.1325243485|C,-0.4369944959,1.5727916204,-0.393 1858532|H,-1.4022255447,2.0118398958,-0.5564705211|C,-0.3136427953,0.3 101304562,-0.0210684486|H,-1.1752697134,-0.3145419833,0.1176056556|C,1 .0607717677,-0.311939487,0.1554778796|H,1.3787043036,-0.7284699713,-0. 7985406228|H,1.018733049,-1.1262842311,0.8687096326|C,2.0891134486,0.7 404888543,0.6230801119|H,3.0925015168,0.3465569193,0.5151256558|H,1.93 2996416,0.9536407239,1.6789796323||Version=EM64W-G09RevD.01|State=1-A| HF=-230.5432311|RMSD=7.421e-009|RMSF=4.255e-005|Dipole=0.0889594,-0.11 18091,0.0560099|Quadrupole=1.311712,0.8471567,-2.1588687,0.1302671,0.4 888162,-1.4217963|PG=C02 [X(C6H8)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 13:59:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" --------- 4-1 diene --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9397720196,2.033559157,-0.1597489506 C,0,0.7562953372,2.4133917015,-0.6104266636 H,0,2.8086612264,2.649103953,-0.2938506292 H,0,0.6329478412,3.342528748,-1.1325243485 C,0,-0.4369944959,1.5727916204,-0.3931858532 H,0,-1.4022255447,2.0118398958,-0.5564705211 C,0,-0.3136427953,0.3101304562,-0.0210684486 H,0,-1.1752697134,-0.3145419833,0.1176056556 C,0,1.0607717677,-0.311939487,0.1554778796 H,0,1.3787043036,-0.7284699713,-0.7985406228 H,0,1.018733049,-1.1262842311,0.8687096326 C,0,2.0891134486,0.7404888543,0.6230801119 H,0,3.0925015168,0.3465569193,0.5151256558 H,0,1.932996416,0.9536407239,1.6789796323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3221 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0732 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5189 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0729 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4757 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0729 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3221 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5189 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5439 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1534 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.5481 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 118.2326 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.1706 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.6635 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 118.1623 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 118.1623 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 120.6635 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.1706 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.1534 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 120.5481 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 118.2326 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 108.6118 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.4423 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 111.0213 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5011 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.3757 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.8067 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 111.0213 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.4423 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.6118 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.8067 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.3757 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 107.5011 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.6894 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -178.6013 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,4) 177.6855 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) -1.6053 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 31.4307 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) 153.4797 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -88.8638 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -151.4871 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) -29.4382 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) 88.2184 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 165.4588 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -15.2295 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,6) -13.8528 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,7) 165.4588 calculate D2E/DX2 analytically ! ! D15 D(2,5,7,8) -178.6013 calculate D2E/DX2 analytically ! ! D16 D(2,5,7,9) -1.6053 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.6894 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) 177.6855 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -88.8638 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 153.4797 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) 31.4307 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 88.2184 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -29.4382 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) -151.4871 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) -44.0555 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -166.4738 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 75.7848 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 75.7848 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -46.6335 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -164.3749 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -166.4738 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 71.1079 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -46.6335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939772 2.033559 -0.159749 2 6 0 0.756295 2.413392 -0.610427 3 1 0 2.808661 2.649104 -0.293851 4 1 0 0.632948 3.342529 -1.132524 5 6 0 -0.436994 1.572792 -0.393186 6 1 0 -1.402226 2.011840 -0.556471 7 6 0 -0.313643 0.310130 -0.021068 8 1 0 -1.175270 -0.314542 0.117606 9 6 0 1.060772 -0.311939 0.155478 10 1 0 1.378704 -0.728470 -0.798541 11 1 0 1.018733 -1.126284 0.868710 12 6 0 2.089113 0.740489 0.623080 13 1 0 3.092502 0.346557 0.515126 14 1 0 1.932996 0.953641 1.678980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322120 0.000000 3 H 1.073241 2.089973 0.000000 4 H 2.089852 1.072892 2.432682 0.000000 5 C 2.432246 1.475718 3.420906 2.196217 0.000000 6 H 3.365532 2.196217 4.266924 2.498900 1.072892 7 C 2.840302 2.432246 3.910753 3.365532 1.322120 8 H 3.910753 3.420906 4.982389 4.266924 2.089973 9 C 2.524554 2.847235 3.467678 3.898349 2.469119 10 H 2.889923 3.208438 3.702363 4.152196 2.959203 11 H 3.448282 3.845260 4.336928 4.911625 3.316102 12 C 1.518932 2.469119 2.236364 3.460228 2.847235 13 H 2.151794 3.316102 2.456976 4.211888 3.845260 14 H 2.132415 2.959203 2.744712 3.911709 3.208438 6 7 8 9 10 6 H 0.000000 7 C 2.089852 0.000000 8 H 2.432682 1.073241 0.000000 9 C 3.460228 1.518932 2.236364 0.000000 10 H 3.911709 2.132415 2.744712 1.088453 0.000000 11 H 4.211888 2.151794 2.456976 1.083339 1.751445 12 C 3.898349 2.524554 3.467678 1.543938 2.164146 13 H 4.911625 3.448282 4.336928 2.165846 2.412157 14 H 4.152196 2.889923 3.702363 2.164146 3.045463 11 12 13 14 11 H 0.000000 12 C 2.165846 0.000000 13 H 2.568034 1.083339 0.000000 14 H 2.412157 1.088453 1.751445 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 0.051592 1.419214 0.120920 2 6 0 -0.051592 0.736053 1.248149 3 1 0 -0.000032 2.491194 0.114656 4 1 0 -0.200787 1.233211 2.187122 5 6 0 0.051592 -0.736053 1.248149 6 1 0 0.200787 -1.233211 2.187122 7 6 0 -0.051592 -1.419214 0.120920 8 1 0 0.000032 -2.491194 0.114656 9 6 0 -0.314874 -0.704834 -1.193423 10 1 0 -1.390971 -0.619605 -1.333000 11 1 0 0.076518 -1.281735 -2.022653 12 6 0 0.314874 0.704834 -1.193423 13 1 0 -0.076518 1.281735 -2.022653 14 1 0 1.390971 0.619605 -1.333000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0911499 5.0829847 2.7041959 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 219.7156046476 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: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\4-1 diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (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) 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) = -230.543231101 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4640761. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.52D-14 3.33D-08 XBig12= 1.90D+01 2.58D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.52D-14 3.33D-08 XBig12= 1.70D+00 3.01D-01. 3 vectors produced by pass 2 Test12= 3.52D-14 3.33D-08 XBig12= 1.85D-01 1.41D-01. 3 vectors produced by pass 3 Test12= 3.52D-14 3.33D-08 XBig12= 4.59D-03 1.68D-02. 3 vectors produced by pass 4 Test12= 3.52D-14 3.33D-08 XBig12= 5.53D-04 5.32D-03. 3 vectors produced by pass 5 Test12= 3.52D-14 3.33D-08 XBig12= 1.50D-05 1.07D-03. 3 vectors produced by pass 6 Test12= 3.52D-14 3.33D-08 XBig12= 5.86D-07 1.87D-04. 3 vectors produced by pass 7 Test12= 3.52D-14 3.33D-08 XBig12= 4.69D-08 5.09D-05. 3 vectors produced by pass 8 Test12= 3.52D-14 3.33D-08 XBig12= 1.58D-09 1.56D-05. 3 vectors produced by pass 9 Test12= 3.52D-14 3.33D-08 XBig12= 4.74D-11 2.53D-06. 1 vectors produced by pass 10 Test12= 3.52D-14 3.33D-08 XBig12= 6.78D-13 1.97D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2485 ScalPx= 1.70D+00 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. Will reuse 3 saved solutions. 21 vectors produced by pass 0 Test12= 4.40D-15 4.17D-09 XBig12= 4.77D-02 8.52D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.40D-15 4.17D-09 XBig12= 3.36D-03 2.64D-02. 21 vectors produced by pass 2 Test12= 4.40D-15 4.17D-09 XBig12= 1.15D-04 4.47D-03. 21 vectors produced by pass 3 Test12= 4.40D-15 4.17D-09 XBig12= 9.55D-07 2.25D-04. 21 vectors produced by pass 4 Test12= 4.40D-15 4.17D-09 XBig12= 8.11D-09 1.84D-05. 21 vectors produced by pass 5 Test12= 4.40D-15 4.17D-09 XBig12= 7.07D-11 1.47D-06. 21 vectors produced by pass 6 Test12= 4.40D-15 4.17D-09 XBig12= 4.14D-13 9.18D-08. 3 vectors produced by pass 7 Test12= 4.40D-15 4.17D-09 XBig12= 2.63D-15 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 150 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. ********************************************************************** 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 -11.16493 Alpha occ. eigenvalues -- -11.16445 -1.13125 -1.01192 -1.00467 -0.84946 Alpha occ. eigenvalues -- -0.79925 -0.69307 -0.67157 -0.61059 -0.58518 Alpha occ. eigenvalues -- -0.58263 -0.54153 -0.51343 -0.47039 -0.44600 Alpha occ. eigenvalues -- -0.42385 -0.30292 Alpha virt. eigenvalues -- 0.13620 0.26306 0.26763 0.31574 0.32796 Alpha virt. eigenvalues -- 0.33884 0.35250 0.36137 0.37939 0.40541 Alpha virt. eigenvalues -- 0.42084 0.44455 0.46707 0.55677 0.65786 Alpha virt. eigenvalues -- 0.73605 0.87894 0.92752 0.94363 0.98196 Alpha virt. eigenvalues -- 1.02103 1.03048 1.05130 1.06808 1.09754 Alpha virt. eigenvalues -- 1.10457 1.13195 1.16456 1.18349 1.20761 Alpha virt. eigenvalues -- 1.30501 1.31968 1.33286 1.36877 1.37085 Alpha virt. eigenvalues -- 1.41888 1.43571 1.43731 1.50666 1.57407 Alpha virt. eigenvalues -- 1.67322 1.72850 1.74643 1.81626 2.05948 Alpha virt. eigenvalues -- 2.25815 2.31535 2.60831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295467 0.535977 0.405040 -0.035783 -0.101967 0.001903 2 C 0.535977 5.232165 -0.040642 0.401008 0.341158 -0.031377 3 H 0.405040 -0.040642 0.439942 -0.001905 0.002680 -0.000036 4 H -0.035783 0.401008 -0.001905 0.434763 -0.031377 -0.000542 5 C -0.101967 0.341158 0.002680 -0.031377 5.232165 0.401008 6 H 0.001903 -0.031377 -0.000036 -0.000542 0.401008 0.434763 7 C -0.002470 -0.101967 -0.000182 0.001903 0.535977 -0.035783 8 H -0.000182 0.002680 0.000001 -0.000036 -0.040642 -0.001905 9 C -0.081774 0.001973 0.002022 0.000102 -0.097414 0.002142 10 H 0.003461 0.002088 -0.000023 -0.000005 -0.001214 -0.000052 11 H 0.004015 -0.000450 -0.000019 0.000000 0.003736 -0.000029 12 C 0.281110 -0.097414 -0.031701 0.002142 0.001973 0.000102 13 H -0.043884 0.003736 -0.002241 -0.000029 -0.000450 0.000000 14 H -0.054239 -0.001214 0.000778 -0.000052 0.002088 -0.000005 7 8 9 10 11 12 1 C -0.002470 -0.000182 -0.081774 0.003461 0.004015 0.281110 2 C -0.101967 0.002680 0.001973 0.002088 -0.000450 -0.097414 3 H -0.000182 0.000001 0.002022 -0.000023 -0.000019 -0.031701 4 H 0.001903 -0.000036 0.000102 -0.000005 0.000000 0.002142 5 C 0.535977 -0.040642 -0.097414 -0.001214 0.003736 0.001973 6 H -0.035783 -0.001905 0.002142 -0.000052 -0.000029 0.000102 7 C 5.295467 0.405040 0.281110 -0.054239 -0.043884 -0.081774 8 H 0.405040 0.439942 -0.031701 0.000778 -0.002241 0.002022 9 C 0.281110 -0.031701 5.416384 0.380482 0.391800 0.269949 10 H -0.054239 0.000778 0.380482 0.509076 -0.024257 -0.046087 11 H -0.043884 -0.002241 0.391800 -0.024257 0.497565 -0.040220 12 C -0.081774 0.002022 0.269949 -0.046087 -0.040220 5.416384 13 H 0.004015 -0.000019 -0.040220 -0.002777 -0.001061 0.391800 14 H 0.003461 -0.000023 -0.046087 0.003527 -0.002777 0.380482 13 14 1 C -0.043884 -0.054239 2 C 0.003736 -0.001214 3 H -0.002241 0.000778 4 H -0.000029 -0.000052 5 C -0.000450 0.002088 6 H 0.000000 -0.000005 7 C 0.004015 0.003461 8 H -0.000019 -0.000023 9 C -0.040220 -0.046087 10 H -0.002777 0.003527 11 H -0.001061 -0.002777 12 C 0.391800 0.380482 13 H 0.497565 -0.024257 14 H -0.024257 0.509076 Mulliken charges: 1 1 C -0.206673 2 C -0.247721 3 H 0.226286 4 H 0.229813 5 C -0.247721 6 H 0.229813 7 C -0.206673 8 H 0.226286 9 C -0.448769 10 H 0.229241 11 H 0.217824 12 C -0.448769 13 H 0.217824 14 H 0.229241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019612 2 C -0.017908 5 C -0.017908 7 C 0.019612 9 C -0.001704 12 C -0.001704 APT charges: 1 1 C -0.065012 2 C -0.030491 3 H 0.020331 4 H 0.028205 5 C -0.030491 6 H 0.028205 7 C -0.065012 8 H 0.020331 9 C 0.082891 10 H -0.022271 11 H -0.013653 12 C 0.082891 13 H -0.013653 14 H -0.022271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044681 2 C -0.002285 5 C -0.002285 7 C -0.044681 9 C 0.046967 12 C 0.046967 Electronic spatial extent (au): = 505.3928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3901 Tot= 0.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3670 YY= -34.8508 ZZ= -34.6719 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7371 YY= 1.7791 ZZ= 1.9580 XY= -0.2428 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.6641 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1236 XYZ= -0.8162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.5509 YYYY= -283.6942 ZZZZ= -297.2399 XXXY= -9.6108 XXXZ= 0.0000 YYYX= -12.7257 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.2195 XXZZ= -66.5257 YYZZ= -99.1255 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.9548 N-N= 2.197156046476D+02 E-N=-9.753967726744D+02 KE= 2.301548170686D+02 Symmetry A KE= 1.175860276061D+02 Symmetry B KE= 1.125687894625D+02 Exact polarizability: 29.625 1.066 62.168 0.000 0.000 64.565 Approx polarizability: 27.470 0.090 53.310 0.000 0.000 57.888 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0009 -0.0001 1.8392 2.0599 4.1568 Low frequencies --- 197.8299 329.7184 527.2829 Diagonal vibrational polarizability: 5.8373445 1.0125041 0.6727999 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -8.2397253 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 -- 197.8298 329.7184 527.2829 Red. masses -- 1.7976 2.2059 2.7660 Frc consts -- 0.0415 0.1413 0.4531 IR Inten -- 0.2229 0.8856 7.3896 Raman Activ -- 1.8267 6.5973 2.1238 Depolar (P) -- 0.6944 0.7500 0.7500 Depolar (U) -- 0.8196 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.18 -0.01 0.00 0.06 0.05 0.10 2 6 0.09 0.01 0.02 -0.13 -0.02 -0.02 -0.03 0.11 0.11 3 1 0.17 0.02 0.06 0.45 0.00 0.05 0.34 0.06 -0.02 4 1 0.25 0.02 0.04 -0.14 0.02 -0.04 0.14 0.05 0.17 5 6 -0.09 -0.01 0.02 -0.13 -0.02 0.02 -0.03 0.11 -0.11 6 1 -0.25 -0.02 0.04 -0.14 0.02 0.04 0.14 0.05 -0.17 7 6 -0.05 -0.01 0.03 0.18 -0.01 0.00 0.06 0.05 -0.10 8 1 -0.17 -0.02 0.06 0.45 0.00 -0.05 0.34 0.06 0.02 9 6 0.13 -0.07 -0.04 -0.04 0.02 0.06 -0.08 -0.13 -0.13 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 6 -0.13 0.07 -0.04 -0.04 0.02 -0.06 -0.08 -0.13 0.13 13 1 -0.41 0.03 0.07 -0.29 0.03 0.06 0.19 -0.02 0.08 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 -- 571.0552 623.5364 764.5634 Red. masses -- 2.0742 5.3857 1.3391 Frc consts -- 0.3985 1.2337 0.4612 IR Inten -- 0.0970 0.2875 84.9293 Raman Activ -- 2.1926 4.6532 3.7308 Depolar (P) -- 0.7271 0.6886 0.7500 Depolar (U) -- 0.8420 0.8156 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.03 0.02 0.33 -0.01 -0.04 0.00 -0.05 2 6 0.16 0.01 0.01 -0.01 0.04 -0.21 -0.03 -0.05 -0.07 3 1 -0.04 0.00 -0.02 0.20 0.34 0.07 0.42 0.02 0.10 4 1 0.53 0.06 0.05 0.07 -0.20 -0.06 0.42 0.04 -0.04 5 6 -0.16 -0.01 0.01 0.01 -0.04 -0.21 -0.03 -0.05 0.07 6 1 -0.53 -0.06 0.05 -0.07 0.20 -0.06 0.42 0.04 0.04 7 6 0.14 0.00 -0.03 -0.02 -0.33 -0.01 -0.04 0.00 0.05 8 1 0.04 0.00 -0.02 -0.20 -0.34 0.07 0.42 0.02 -0.10 9 6 0.01 0.02 0.01 0.03 -0.07 0.19 -0.02 0.05 0.01 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 6 -0.01 -0.02 0.01 -0.03 0.07 0.19 -0.02 0.05 -0.01 13 1 0.22 -0.06 -0.12 -0.02 -0.18 0.01 0.22 0.03 -0.14 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 -- 844.1310 868.3863 897.7992 Red. masses -- 1.5610 2.9623 1.6188 Frc consts -- 0.6554 1.3161 0.7688 IR Inten -- 30.2841 0.0549 3.3138 Raman Activ -- 3.7648 15.4825 19.0957 Depolar (P) -- 0.7500 0.1708 0.5041 Depolar (U) -- 0.8571 0.2918 0.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.01 -0.14 -0.08 0.04 -0.01 -0.04 2 6 0.02 -0.05 -0.07 -0.08 -0.05 -0.07 0.11 0.03 -0.02 3 1 -0.22 0.02 0.03 0.48 -0.13 -0.13 -0.53 -0.05 -0.21 4 1 -0.34 -0.04 -0.14 0.19 0.02 -0.08 -0.25 0.04 -0.09 5 6 0.02 -0.05 0.07 0.08 0.05 -0.07 -0.11 -0.03 -0.02 6 1 -0.34 -0.04 0.14 -0.19 -0.02 -0.08 0.25 -0.04 -0.09 7 6 0.09 0.03 0.02 0.01 0.14 -0.08 -0.04 0.01 -0.04 8 1 -0.22 0.02 -0.03 -0.48 0.13 -0.13 0.53 0.05 -0.21 9 6 -0.08 0.04 -0.01 0.09 0.12 0.16 0.01 0.06 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 6 -0.08 0.04 0.01 -0.09 -0.12 0.16 -0.01 -0.06 0.09 13 1 0.28 0.14 -0.09 -0.18 -0.19 0.15 -0.18 -0.10 0.13 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 -- 965.7569 988.2131 1105.3373 Red. masses -- 2.5771 3.1176 3.0661 Frc consts -- 1.4162 1.7938 2.2071 IR Inten -- 6.5254 0.5496 5.5797 Raman Activ -- 0.4434 9.4661 1.2161 Depolar (P) -- 0.7500 0.4877 0.7500 Depolar (U) -- 0.8571 0.6556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.16 -0.09 -0.01 0.08 -0.05 -0.04 0.16 0.00 2 6 0.01 0.05 -0.04 -0.07 0.24 0.12 0.05 -0.08 -0.15 3 1 0.01 -0.16 -0.26 0.21 0.10 -0.38 0.24 0.18 0.07 4 1 -0.02 0.24 -0.15 -0.01 0.40 0.06 -0.21 -0.13 -0.17 5 6 0.01 0.05 0.04 0.07 -0.24 0.12 0.05 -0.08 0.15 6 1 -0.02 0.24 0.15 0.01 -0.40 0.06 -0.21 -0.13 0.17 7 6 0.02 -0.16 0.09 0.01 -0.08 -0.05 -0.04 0.16 0.00 8 1 0.01 -0.16 0.26 -0.21 -0.10 -0.38 0.24 0.18 -0.07 9 6 -0.03 0.06 -0.18 0.04 0.09 -0.03 0.01 -0.09 -0.15 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 6 -0.03 0.06 0.18 -0.04 -0.09 -0.03 0.01 -0.09 0.15 13 1 -0.07 0.29 0.36 -0.04 -0.15 -0.08 -0.27 -0.20 0.20 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 -- 1116.8857 1133.6184 1148.7367 Red. masses -- 2.2356 1.4643 1.3572 Frc consts -- 1.6431 1.1087 1.0552 IR Inten -- 0.2316 0.3097 0.4466 Raman Activ -- 1.6248 3.1510 1.1480 Depolar (P) -- 0.4547 0.4911 0.7500 Depolar (U) -- 0.6251 0.6587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.08 0.01 -0.01 0.01 -0.06 -0.04 -0.01 2 6 -0.02 -0.07 0.00 0.07 -0.01 0.01 0.07 0.02 0.05 3 1 -0.16 0.06 0.11 0.19 0.00 0.07 0.45 -0.01 0.03 4 1 0.15 -0.32 0.16 -0.50 -0.05 -0.06 -0.51 -0.03 -0.02 5 6 0.02 0.07 0.00 -0.07 0.01 0.01 0.07 0.02 -0.05 6 1 -0.15 0.32 0.16 0.50 0.05 -0.06 -0.51 -0.03 0.02 7 6 -0.01 -0.07 0.08 -0.01 0.01 0.01 -0.06 -0.04 0.01 8 1 0.16 -0.06 0.11 -0.19 0.00 0.07 0.45 -0.01 -0.03 9 6 0.05 0.18 -0.07 0.12 0.01 -0.03 -0.01 0.02 0.04 10 1 0.07 0.27 -0.19 0.08 0.08 0.31 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 6 -0.05 -0.18 -0.07 -0.12 -0.01 -0.03 -0.01 0.02 -0.04 13 1 -0.11 -0.32 -0.14 0.19 -0.04 -0.20 0.05 -0.01 -0.08 14 1 -0.07 -0.27 -0.19 -0.08 -0.08 0.31 0.01 0.04 0.08 16 17 18 A A B Frequencies -- 1180.8028 1310.9569 1333.8985 Red. masses -- 1.7301 1.0261 1.1099 Frc consts -- 1.4212 1.0390 1.1635 IR Inten -- 0.7378 0.1193 0.0992 Raman Activ -- 8.0498 1.0044 25.9521 Depolar (P) -- 0.6142 0.3047 0.7500 Depolar (U) -- 0.7610 0.4671 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.04 2 6 -0.08 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.03 -0.02 3 1 -0.42 -0.05 -0.07 -0.05 -0.01 0.42 -0.04 -0.03 0.53 4 1 0.34 0.11 0.00 0.00 0.37 -0.20 -0.01 0.38 -0.21 5 6 0.08 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 0.02 6 1 -0.34 -0.11 0.00 0.00 -0.37 -0.20 -0.01 0.38 0.21 7 6 -0.12 0.02 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.04 8 1 0.42 0.05 -0.07 0.05 0.01 0.42 -0.04 -0.03 -0.53 9 6 0.10 -0.04 0.00 -0.02 -0.01 0.01 0.01 -0.02 0.00 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 6 -0.10 0.04 0.00 0.02 0.01 0.01 0.01 -0.02 0.00 13 1 0.20 0.07 -0.12 -0.07 -0.32 -0.18 -0.04 -0.01 0.03 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 -- 1341.9019 1400.7756 1482.8593 Red. masses -- 1.1477 1.2063 1.3138 Frc consts -- 1.2176 1.3946 1.7021 IR Inten -- 7.0952 5.2258 2.1600 Raman Activ -- 2.5499 18.1830 5.4332 Depolar (P) -- 0.7500 0.4205 0.6538 Depolar (U) -- 0.8571 0.5921 0.7906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 -0.02 0.02 0.03 0.02 0.01 0.03 2 6 0.00 -0.01 0.00 0.01 0.02 -0.04 0.00 0.00 -0.02 3 1 0.12 0.03 -0.08 -0.01 0.02 0.23 -0.02 0.01 0.07 4 1 0.03 -0.09 0.05 0.01 0.23 -0.16 -0.01 0.10 -0.07 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.02 6 1 0.03 -0.09 -0.05 -0.01 -0.23 -0.16 0.01 -0.10 -0.07 7 6 -0.06 0.02 0.01 0.02 -0.02 0.03 -0.02 -0.01 0.03 8 1 0.12 0.03 0.08 0.01 -0.02 0.23 0.02 -0.01 0.07 9 6 0.05 0.01 -0.01 0.04 0.06 -0.01 -0.02 0.10 -0.04 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 6 0.05 0.01 0.01 -0.04 -0.06 -0.01 0.02 -0.10 -0.04 13 1 -0.01 0.26 0.21 0.05 0.45 0.30 0.01 0.03 0.06 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 -- 1511.9183 1537.7656 1572.2472 Red. masses -- 1.3047 1.4168 1.5053 Frc consts -- 1.7571 1.9739 2.1924 IR Inten -- 4.6035 3.7140 1.4455 Raman Activ -- 0.2732 0.0352 6.3218 Depolar (P) -- 0.7500 0.7500 0.4949 Depolar (U) -- 0.8571 0.8571 0.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.02 -0.03 -0.09 0.02 -0.04 -0.08 2 6 0.00 0.03 -0.02 -0.01 0.06 -0.01 -0.01 0.12 0.00 3 1 -0.03 0.01 0.24 -0.05 -0.03 0.40 -0.07 -0.04 0.49 4 1 0.00 -0.21 0.10 0.00 -0.42 0.25 0.00 -0.38 0.27 5 6 0.00 0.03 0.02 -0.01 0.06 0.01 0.01 -0.12 0.00 6 1 0.00 -0.21 -0.10 0.00 -0.42 -0.25 0.00 0.38 0.27 7 6 0.00 0.01 0.03 0.02 -0.03 0.09 -0.02 0.04 -0.08 8 1 -0.03 0.01 -0.24 -0.05 -0.03 -0.40 0.07 0.04 0.49 9 6 -0.01 -0.08 0.07 0.00 0.03 -0.06 0.00 0.01 0.01 10 1 0.04 0.22 -0.15 -0.03 -0.08 0.08 -0.01 -0.04 0.07 11 1 0.08 0.47 -0.27 -0.05 -0.24 0.10 0.03 -0.05 0.07 12 6 -0.01 -0.08 -0.07 0.00 0.03 0.06 0.00 -0.01 0.01 13 1 0.08 0.47 0.27 -0.05 -0.24 -0.10 -0.03 0.05 0.07 14 1 0.04 0.22 0.15 -0.03 -0.08 -0.08 0.01 0.04 0.07 25 26 27 B A A Frequencies -- 1637.7605 1646.8303 1803.4789 Red. masses -- 1.0808 1.0957 6.6448 Frc consts -- 1.7080 1.7509 12.7337 IR Inten -- 2.8308 3.3533 1.2335 Raman Activ -- 27.8565 14.7395 81.3994 Depolar (P) -- 0.7500 0.4968 0.2171 Depolar (U) -- 0.8571 0.6638 0.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.16 0.32 2 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 0.25 -0.25 3 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.06 -0.21 -0.24 4 1 0.00 -0.03 0.01 0.00 0.01 -0.01 0.03 -0.17 -0.07 5 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.25 -0.25 6 1 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.03 0.17 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.16 0.32 8 1 0.00 0.00 0.01 0.00 0.00 -0.04 -0.06 0.21 -0.24 9 6 0.03 0.03 0.04 -0.03 -0.02 -0.05 -0.01 -0.02 -0.02 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 6 0.03 0.03 -0.04 0.03 0.02 -0.05 0.01 0.02 -0.02 13 1 -0.47 -0.06 0.16 -0.47 -0.05 0.16 0.06 -0.21 -0.21 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 -- 1861.3642 3172.3098 3180.6705 Red. masses -- 5.0219 1.0732 1.0641 Frc consts -- 10.2514 6.3631 6.3425 IR Inten -- 1.3978 10.5323 44.0325 Raman Activ -- 4.7721 178.7567 28.3638 Depolar (P) -- 0.7500 0.2182 0.7500 Depolar (U) -- 0.8571 0.3582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.17 -0.25 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.12 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.17 0.25 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.01 0.03 -0.05 0.00 -0.01 -0.04 -0.01 -0.02 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 0.14 0.20 12 6 0.00 0.01 -0.03 0.05 0.00 -0.01 -0.04 -0.01 0.02 13 1 0.10 -0.06 -0.13 0.05 -0.05 0.06 -0.11 0.14 -0.20 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 -- 3244.4050 3246.1259 3335.3296 Red. masses -- 1.0867 1.0974 1.0844 Frc consts -- 6.7394 6.8128 7.1075 IR Inten -- 37.4859 24.7659 0.2011 Raman Activ -- 101.8297 86.9088 39.3150 Depolar (P) -- 0.2644 0.7500 0.7500 Depolar (U) -- 0.4183 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.04 3 1 0.00 0.05 0.00 0.00 0.04 0.00 -0.02 0.44 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 -0.25 -0.48 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.25 0.48 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 1 0.00 -0.05 0.00 0.00 0.04 0.00 -0.02 0.44 0.00 9 6 0.03 -0.03 -0.04 -0.04 0.03 0.04 0.00 0.00 0.00 10 1 -0.07 0.00 -0.02 0.25 -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 6 -0.03 0.03 -0.04 -0.04 0.03 -0.04 0.00 0.00 0.00 13 1 0.26 -0.37 0.53 0.24 -0.35 0.50 -0.01 0.02 -0.03 14 1 0.07 0.00 -0.02 0.25 -0.01 -0.04 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3342.4192 3361.0163 3372.9573 Red. masses -- 1.0855 1.0988 1.1006 Frc consts -- 7.1453 7.3130 7.3772 IR Inten -- 5.0286 49.2458 18.1258 Raman Activ -- 122.2032 25.9135 232.7266 Depolar (P) -- 0.6686 0.7500 0.1020 Depolar (U) -- 0.8014 0.8571 0.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.05 0.01 0.00 -0.04 0.00 2 6 0.00 0.02 0.03 0.01 -0.01 -0.04 0.01 -0.02 -0.05 3 1 -0.03 0.58 -0.01 -0.03 0.54 -0.01 -0.02 0.40 -0.01 4 1 0.06 -0.19 -0.35 -0.06 0.20 0.39 -0.08 0.27 0.51 5 6 0.00 -0.02 0.03 0.01 -0.01 0.04 -0.01 0.02 -0.05 6 1 -0.06 0.19 -0.35 -0.06 0.20 -0.39 0.08 -0.27 0.51 7 6 0.00 0.05 0.00 0.00 -0.05 -0.01 0.00 0.04 0.00 8 1 0.03 -0.58 -0.01 -0.03 0.54 0.01 0.02 -0.40 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.01 -0.02 -0.03 -0.01 0.02 0.03 0.01 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.03 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 354.48597 355.05541 667.38553 X 0.08260 0.00000 0.99658 Y 0.99658 0.00000 -0.08260 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24434 0.24394 0.12978 Rotational constants (GHZ): 5.09115 5.08298 2.70420 Zero-point vibrational energy 346681.6 (Joules/Mol) 82.85890 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 284.63 474.39 758.64 821.62 897.13 (Kelvin) 1100.03 1214.51 1249.41 1291.73 1389.51 1421.82 1590.33 1606.95 1631.02 1652.77 1698.91 1886.17 1919.18 1930.70 2015.40 2133.50 2175.31 2212.50 2262.11 2356.37 2369.42 2594.80 2678.08 4564.24 4576.27 4667.97 4670.45 4798.79 4808.99 4835.75 4852.93 Zero-point correction= 0.132044 (Hartree/Particle) Thermal correction to Energy= 0.136877 Thermal correction to Enthalpy= 0.137821 Thermal correction to Gibbs Free Energy= 0.104624 Sum of electronic and zero-point Energies= -230.411187 Sum of electronic and thermal Energies= -230.406354 Sum of electronic and thermal Enthalpies= -230.405410 Sum of electronic and thermal Free Energies= -230.438607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.891 18.005 69.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.555 Vibrational 84.114 12.043 6.259 Vibration 1 0.637 1.843 2.153 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 0.752603D-48 -48.123434 -110.808301 Total V=0 0.409722D+13 12.612489 29.041330 Vib (Bot) 0.515245D-60 -60.287986 -138.818218 Vib (Bot) 1 0.100875D+01 0.003782 0.008708 Vib (Bot) 2 0.566783D+00 -0.246584 -0.567780 Vib (Bot) 3 0.304075D+00 -0.517020 -1.190482 Vib (Bot) 4 0.269230D+00 -0.569877 -1.312191 Vib (V=0) 0.280503D+01 0.447937 1.031414 Vib (V=0) 1 0.162586D+01 0.211084 0.486039 Vib (V=0) 2 0.125581D+01 0.098922 0.227777 Vib (V=0) 3 0.108520D+01 0.035511 0.081766 Vib (V=0) 4 0.106788D+01 0.028521 0.065673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.518743D+05 4.714952 10.856579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045698 -0.000084966 -0.000066107 2 6 -0.000030917 0.000019643 0.000124181 3 1 0.000028042 0.000011042 -0.000013468 4 1 -0.000011817 -0.000009142 -0.000008009 5 6 0.000046092 -0.000038715 -0.000114627 6 1 0.000008209 0.000013677 0.000005737 7 6 0.000058782 0.000068521 0.000074345 8 1 -0.000024222 -0.000015843 0.000015873 9 6 -0.000032184 -0.000016588 -0.000053386 10 1 0.000031411 -0.000016077 -0.000016265 11 1 -0.000016943 0.000012533 -0.000009687 12 6 0.000001978 0.000054553 0.000034368 13 1 -0.000009128 0.000020234 -0.000006728 14 1 -0.000003605 -0.000018871 0.000033773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124181 RMS 0.000042553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069309 RMS 0.000017752 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00286 0.00850 0.01463 0.02190 0.02452 Eigenvalues --- 0.03163 0.03352 0.04468 0.04900 0.05263 Eigenvalues --- 0.06164 0.08594 0.09484 0.10836 0.12253 Eigenvalues --- 0.13108 0.13678 0.14563 0.14736 0.20802 Eigenvalues --- 0.21226 0.24339 0.26938 0.28680 0.30098 Eigenvalues --- 0.33938 0.35971 0.36026 0.37469 0.37727 Eigenvalues --- 0.39682 0.39729 0.39846 0.39922 0.66247 Eigenvalues --- 0.68339 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049146 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 8.33D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49844 -0.00003 0.00000 -0.00002 -0.00002 2.49842 R2 2.02813 0.00003 0.00000 0.00008 0.00008 2.02821 R3 2.87037 -0.00003 0.00000 -0.00005 -0.00005 2.87031 R4 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 R5 2.78870 -0.00007 0.00000 -0.00019 -0.00019 2.78851 R6 2.02747 0.00000 0.00000 0.00000 0.00000 2.02747 R7 2.49844 -0.00003 0.00000 -0.00002 -0.00002 2.49842 R8 2.02813 0.00003 0.00000 0.00008 0.00008 2.02821 R9 2.87037 -0.00003 0.00000 -0.00005 -0.00005 2.87031 R10 2.05688 0.00003 0.00000 0.00007 0.00007 2.05694 R11 2.04721 -0.00002 0.00000 -0.00004 -0.00004 2.04717 R12 2.91762 0.00001 0.00000 0.00003 0.00003 2.91765 R13 2.04721 -0.00002 0.00000 -0.00004 -0.00004 2.04717 R14 2.05688 0.00003 0.00000 0.00007 0.00007 2.05694 A1 2.11453 0.00000 0.00000 -0.00001 -0.00001 2.11451 A2 2.10396 0.00001 0.00000 -0.00002 -0.00002 2.10394 A3 2.06355 -0.00001 0.00000 0.00002 0.00002 2.06357 A4 2.11483 0.00001 0.00000 0.00009 0.00009 2.11491 A5 2.10597 0.00000 0.00000 -0.00003 -0.00003 2.10594 A6 2.06232 -0.00002 0.00000 -0.00005 -0.00005 2.06227 A7 2.06232 -0.00002 0.00000 -0.00005 -0.00005 2.06227 A8 2.10597 0.00000 0.00000 -0.00003 -0.00003 2.10594 A9 2.11483 0.00001 0.00000 0.00009 0.00009 2.11491 A10 2.11453 0.00000 0.00000 -0.00001 -0.00001 2.11451 A11 2.10396 0.00001 0.00000 -0.00002 -0.00002 2.10394 A12 2.06355 -0.00001 0.00000 0.00002 0.00002 2.06357 A13 1.89563 0.00002 0.00000 0.00030 0.00030 1.89594 A14 1.92758 0.00000 0.00000 -0.00011 -0.00011 1.92747 A15 1.93769 -0.00002 0.00000 -0.00032 -0.00032 1.93737 A16 1.87625 0.00000 0.00000 0.00007 0.00007 1.87631 A17 1.90897 0.00000 0.00000 -0.00003 -0.00003 1.90893 A18 1.91649 0.00000 0.00000 0.00011 0.00011 1.91660 A19 1.93769 -0.00002 0.00000 -0.00032 -0.00032 1.93737 A20 1.92758 0.00000 0.00000 -0.00011 -0.00011 1.92747 A21 1.89563 0.00002 0.00000 0.00030 0.00030 1.89594 A22 1.91649 0.00000 0.00000 0.00011 0.00011 1.91660 A23 1.90897 0.00000 0.00000 -0.00003 -0.00003 1.90893 A24 1.87625 0.00000 0.00000 0.00007 0.00007 1.87631 D1 0.01203 0.00001 0.00000 0.00022 0.00022 0.01225 D2 -3.11718 -0.00001 0.00000 -0.00058 -0.00058 -3.11776 D3 3.10120 -0.00001 0.00000 -0.00003 -0.00003 3.10117 D4 -0.02802 -0.00003 0.00000 -0.00083 -0.00083 -0.02885 D5 0.54857 0.00003 0.00000 0.00110 0.00110 0.54967 D6 2.67873 0.00002 0.00000 0.00095 0.00095 2.67967 D7 -1.55097 0.00002 0.00000 0.00114 0.00114 -1.54982 D8 -2.64395 0.00001 0.00000 0.00085 0.00085 -2.64310 D9 -0.51379 0.00000 0.00000 0.00070 0.00070 -0.51309 D10 1.53970 0.00001 0.00000 0.00090 0.00090 1.54060 D11 2.88780 0.00000 0.00000 -0.00011 -0.00011 2.88769 D12 -0.26581 0.00002 0.00000 0.00066 0.00066 -0.26514 D13 -0.24178 -0.00002 0.00000 -0.00089 -0.00089 -0.24267 D14 2.88780 0.00000 0.00000 -0.00011 -0.00011 2.88769 D15 -3.11718 -0.00001 0.00000 -0.00058 -0.00058 -3.11776 D16 -0.02802 -0.00003 0.00000 -0.00083 -0.00083 -0.02885 D17 0.01203 0.00001 0.00000 0.00022 0.00022 0.01225 D18 3.10120 -0.00001 0.00000 -0.00003 -0.00003 3.10117 D19 -1.55097 0.00002 0.00000 0.00114 0.00114 -1.54982 D20 2.67873 0.00002 0.00000 0.00095 0.00095 2.67967 D21 0.54857 0.00003 0.00000 0.00110 0.00110 0.54967 D22 1.53970 0.00001 0.00000 0.00090 0.00090 1.54060 D23 -0.51379 0.00000 0.00000 0.00070 0.00070 -0.51309 D24 -2.64395 0.00001 0.00000 0.00085 0.00085 -2.64310 D25 -0.76891 -0.00001 0.00000 -0.00109 -0.00109 -0.77000 D26 -2.90552 0.00000 0.00000 -0.00082 -0.00082 -2.90633 D27 1.32270 0.00000 0.00000 -0.00094 -0.00094 1.32176 D28 1.32270 0.00000 0.00000 -0.00094 -0.00094 1.32176 D29 -0.81391 0.00002 0.00000 -0.00066 -0.00066 -0.81457 D30 -2.86888 0.00002 0.00000 -0.00079 -0.00079 -2.86967 D31 -2.90552 0.00000 0.00000 -0.00082 -0.00082 -2.90633 D32 1.24107 0.00002 0.00000 -0.00054 -0.00054 1.24053 D33 -0.81391 0.00002 0.00000 -0.00066 -0.00066 -0.81457 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.440515D-07 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(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5189 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0729 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4757 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0729 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5189 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5439 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1534 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.5481 -DE/DX = 0.0 ! ! A3 A(3,1,12) 118.2326 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1706 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.6635 -DE/DX = 0.0 ! ! A6 A(4,2,5) 118.1623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 118.1623 -DE/DX = 0.0 ! ! A8 A(2,5,7) 120.6635 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.1706 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.1534 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.5481 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.2326 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.6118 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.4423 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.0213 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5011 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3757 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8067 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.0213 -DE/DX = 0.0 ! ! A20 A(1,12,13) 110.4423 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.6118 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8067 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3757 -DE/DX = 0.0 ! ! A24 A(13,12,14) 107.5011 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.6894 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.6013 -DE/DX = 0.0 ! ! D3 D(12,1,2,4) 177.6855 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) -1.6053 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 31.4307 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 153.4797 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -88.8638 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -151.4871 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) -29.4382 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) 88.2184 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 165.4588 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -15.2295 -DE/DX = 0.0 ! ! D13 D(4,2,5,6) -13.8528 -DE/DX = 0.0 ! ! D14 D(4,2,5,7) 165.4588 -DE/DX = 0.0 ! ! D15 D(2,5,7,8) -178.6013 -DE/DX = 0.0 ! ! D16 D(2,5,7,9) -1.6053 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.6894 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 177.6855 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -88.8638 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 153.4797 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 31.4307 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 88.2184 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -29.4382 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) -151.4871 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) -44.0555 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -166.4738 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 75.7848 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 75.7848 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -46.6335 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -164.3749 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -166.4738 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 71.1079 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -46.6335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H8|CYK13|16-Oct-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||4-1 diene||0,1|C,1.9397720196,2.033559157,-0.1597489506|C,0.7562953372,2.4 133917015,-0.6104266636|H,2.8086612264,2.649103953,-0.2938506292|H,0.6 329478412,3.342528748,-1.1325243485|C,-0.4369944959,1.5727916204,-0.39 31858532|H,-1.4022255447,2.0118398958,-0.5564705211|C,-0.3136427953,0. 3101304562,-0.0210684486|H,-1.1752697134,-0.3145419833,0.1176056556|C, 1.0607717677,-0.311939487,0.1554778796|H,1.3787043036,-0.7284699713,-0 .7985406228|H,1.018733049,-1.1262842311,0.8687096326|C,2.0891134486,0. 7404888543,0.6230801119|H,3.0925015168,0.3465569193,0.5151256558|H,1.9 32996416,0.9536407239,1.6789796323||Version=EM64W-G09RevD.01|State=1-A |HF=-230.5432311|RMSD=1.609e-009|RMSF=4.255e-005|ZeroPoint=0.1320441|T hermal=0.1368767|Dipole=0.0889594,-0.1118091,0.05601|DipoleDeriv=-0.01 6657,0.0013511,0.018864,-0.0144947,-0.0516828,-0.1553655,0.1419313,-0. 1033509,-0.1266977,-0.1030722,0.036535,0.0088581,0.1728161,0.1298883,- 0.103822,-0.069731,-0.194528,-0.1182879,-0.0537093,-0.0998364,0.002323 1,-0.0837848,-0.0048566,0.0649011,-0.0029384,0.0783938,0.1195592,0.048 3527,0.0090186,-0.0298206,0.0023587,-0.0646735,0.12,-0.0155343,0.12829 8,0.1009372,0.2334642,0.0886194,0.0230609,-0.0915287,-0.1349526,-0.021 7958,0.0140811,-0.0007628,-0.1899835,-0.1021567,0.0531411,-0.0308289,0 .0691351,0.0336999,0.0442078,-0.026482,0.050735,0.1530732,0.0051594,-0 .1036968,-0.0192262,-0.0046181,0.0334709,-0.0840093,0.0238591,-0.00382 68,-0.2336677,-0.0898299,-0.0666344,0.0032987,-0.075499,0.0000584,0.04 03084,0.0229072,0.0382306,0.1507647,-0.0452733,-0.0427931,-0.0310274,0 .0002223,0.1024346,0.01696,-0.0686374,-0.044426,0.1915108,0.0217791,0. 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 13:59:31 2015.