Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4624. 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 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.42881 0.5445 1.79541 H -3.90273 0.51221 2.72659 H -5.49166 0.66759 1.78539 C -3.74897 0.4295 0.62872 H -4.27505 0.46179 -0.30246 C -2.21926 0.25234 0.64314 H -1.80179 0.68453 -0.2422 H -1.81187 0.73969 1.5042 C -1.87673 -1.24827 0.69251 H -2.28412 -1.73562 -0.16855 H -2.2942 -1.68047 1.57786 C -0.34702 -1.42544 0.70694 H 0.18975 -1.51623 -0.21422 C 0.31928 -1.46634 1.88632 H -0.21749 -1.37554 2.80748 H 1.38213 -1.58943 1.89634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.428808 0.544499 1.795410 2 1 0 -3.902728 0.512206 2.726590 3 1 0 -5.491657 0.667590 1.785389 4 6 0 -3.748968 0.429500 0.628722 5 1 0 -4.275049 0.461795 -0.302458 6 6 0 -2.219260 0.252338 0.643144 7 1 0 -1.801793 0.684530 -0.242198 8 1 0 -1.811870 0.739687 1.504204 9 6 0 -1.876731 -1.248274 0.692515 10 1 0 -2.284121 -1.735622 -0.168546 11 1 0 -2.294198 -1.680465 1.577857 12 6 0 -0.347023 -1.425435 0.706937 13 1 0 0.189746 -1.516233 -0.214223 14 6 0 0.319280 -1.466338 1.886315 15 1 0 -0.217489 -1.375544 2.807475 16 1 0 1.382129 -1.589431 1.896336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367702 4.234691 2.514809 3.109057 10 H 3.695370 4.006798 4.458877 2.732978 2.968226 11 H 3.091012 2.952078 3.972428 2.732978 3.471114 12 C 4.661157 4.525096 5.657834 3.875582 4.473243 13 H 5.442084 5.432429 6.406705 4.473243 4.884134 14 C 5.157138 4.737726 6.191190 4.661157 5.442084 15 H 4.737726 4.141392 5.747687 4.525096 5.432429 16 H 6.191190 5.747687 7.235702 5.657834 6.406706 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367702 4.006798 2.952078 2.691159 3.641061 16 H 4.234691 4.458877 3.972428 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.725963 -2.474267 0.765416 2 1 0 -0.725966 -1.939267 1.692063 3 1 0 -0.725962 -3.544267 0.765416 4 6 0 -0.725963 -1.796667 -0.408222 5 1 0 -0.725963 -2.331667 -1.334869 6 6 0 -0.725963 -0.256667 -0.408222 7 1 0 -1.230366 0.100000 -1.281873 8 1 0 -1.230366 0.100000 0.465430 9 6 0 0.725963 0.256667 -0.408222 10 1 0 1.230366 -0.100000 -1.281873 11 1 0 1.230366 -0.100000 0.465430 12 6 0 0.725963 1.796667 -0.408222 13 1 0 0.725963 2.331667 -1.334869 14 6 0 0.725963 2.474267 0.765416 15 1 0 0.725966 1.939267 1.692063 16 1 0 0.725962 3.544267 0.765416 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446138 1.5936742 1.4954342 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4362334813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (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=5820854. 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) = -231.682884882 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17709 -11.17682 -11.16494 -11.16472 -11.16031 Alpha occ. eigenvalues -- -11.16031 -1.09434 -1.04064 -0.96685 -0.86299 Alpha occ. eigenvalues -- -0.76074 -0.75498 -0.65954 -0.64316 -0.58841 Alpha occ. eigenvalues -- -0.58322 -0.54033 -0.52932 -0.51487 -0.48632 Alpha occ. eigenvalues -- -0.45904 -0.36301 -0.34214 Alpha virt. eigenvalues -- 0.16938 0.18966 0.27633 0.29467 0.29821 Alpha virt. eigenvalues -- 0.32845 0.34702 0.35169 0.37014 0.37669 Alpha virt. eigenvalues -- 0.38431 0.39050 0.44194 0.50029 0.51956 Alpha virt. eigenvalues -- 0.55806 0.57889 0.85449 0.90513 0.93624 Alpha virt. eigenvalues -- 0.94534 0.98629 0.98914 1.01209 1.04162 Alpha virt. eigenvalues -- 1.08105 1.09102 1.09671 1.10273 1.12697 Alpha virt. eigenvalues -- 1.18314 1.22957 1.27074 1.30699 1.34579 Alpha virt. eigenvalues -- 1.34972 1.37236 1.38949 1.40036 1.40290 Alpha virt. eigenvalues -- 1.45067 1.46451 1.62895 1.64315 1.74896 Alpha virt. eigenvalues -- 1.75298 1.83262 1.98743 2.16933 2.25778 Alpha virt. eigenvalues -- 2.52063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223073 0.400249 0.394232 0.526405 -0.039494 -0.089702 2 H 0.400249 0.464464 -0.018955 -0.054391 0.001986 -0.001864 3 H 0.394232 -0.018955 0.462834 -0.050294 -0.001327 0.002488 4 C 0.526405 -0.054391 -0.050294 5.308190 0.399335 0.272101 5 H -0.039494 0.001986 -0.001327 0.399335 0.445118 -0.030577 6 C -0.089702 -0.001864 0.002488 0.272101 -0.030577 5.465607 7 H 0.002638 0.000056 -0.000053 -0.042695 -0.001220 0.386533 8 H -0.000172 0.001525 0.000048 -0.043478 0.001545 0.391887 9 C -0.000082 0.000286 -0.000052 -0.089798 0.001050 0.228290 10 H 0.000384 0.000007 -0.000002 0.000140 0.000375 -0.046543 11 H 0.002427 0.000377 -0.000018 -0.000672 0.000086 -0.045111 12 C -0.000032 -0.000012 0.000001 0.005610 -0.000047 -0.089798 13 H 0.000000 0.000000 0.000000 -0.000047 0.000001 0.001050 14 C -0.000003 0.000000 0.000000 -0.000032 0.000000 -0.000082 15 H 0.000000 0.000011 0.000000 -0.000012 0.000000 0.000286 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C 0.002638 -0.000172 -0.000082 0.000384 0.002427 -0.000032 2 H 0.000056 0.001525 0.000286 0.000007 0.000377 -0.000012 3 H -0.000053 0.000048 -0.000052 -0.000002 -0.000018 0.000001 4 C -0.042695 -0.043478 -0.089798 0.000140 -0.000672 0.005610 5 H -0.001220 0.001545 0.001050 0.000375 0.000086 -0.000047 6 C 0.386533 0.391887 0.228290 -0.046543 -0.045111 -0.089798 7 H 0.498327 -0.021040 -0.046543 -0.000972 0.003062 0.000140 8 H -0.021040 0.477211 -0.045111 0.003062 -0.000947 -0.000672 9 C -0.046543 -0.045111 5.465607 0.386533 0.391887 0.272101 10 H -0.000972 0.003062 0.386533 0.498327 -0.021040 -0.042695 11 H 0.003062 -0.000947 0.391887 -0.021040 0.477211 -0.043478 12 C 0.000140 -0.000672 0.272101 -0.042695 -0.043478 5.308190 13 H 0.000375 0.000086 -0.030577 -0.001220 0.001545 0.399335 14 C 0.000384 0.002427 -0.089702 0.002638 -0.000172 0.526405 15 H 0.000007 0.000377 -0.001864 0.000056 0.001525 -0.054391 16 H -0.000002 -0.000018 0.002488 -0.000053 0.000048 -0.050294 13 14 15 16 1 C 0.000000 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000011 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000047 -0.000032 -0.000012 0.000001 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.001050 -0.000082 0.000286 -0.000052 7 H 0.000375 0.000384 0.000007 -0.000002 8 H 0.000086 0.002427 0.000377 -0.000018 9 C -0.030577 -0.089702 -0.001864 0.002488 10 H -0.001220 0.002638 0.000056 -0.000053 11 H 0.001545 -0.000172 0.001525 0.000048 12 C 0.399335 0.526405 -0.054391 -0.050294 13 H 0.445118 -0.039494 0.001986 -0.001327 14 C -0.039494 5.223073 0.400249 0.394232 15 H 0.001986 0.400249 0.464464 -0.018955 16 H -0.001327 0.394232 -0.018955 0.462834 Mulliken charges: 1 1 C -0.419923 2 H 0.206262 3 H 0.211098 4 C -0.230364 5 H 0.223168 6 C -0.444512 7 H 0.221002 8 H 0.233269 9 C -0.444512 10 H 0.221002 11 H 0.233269 12 C -0.230364 13 H 0.223168 14 C -0.419923 15 H 0.206262 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002563 4 C -0.007196 6 C 0.009759 9 C 0.009759 12 C -0.007196 14 C -0.002563 Electronic spatial extent (au): = 836.7638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3465 Tot= 0.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9963 YY= -38.2037 ZZ= -35.8416 XY= -0.5390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9824 YY= 0.8101 ZZ= 3.1723 XY= -0.5390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1214 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3270 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= -0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9134 YYYY= -760.3308 ZZZZ= -145.8787 XXXY= -149.3619 XXXZ= 0.0000 YYYX= -119.4114 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -190.4656 XXZZ= -55.4244 YYZZ= -153.2741 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -39.5910 N-N= 2.144362334813D+02 E-N=-9.669756315587D+02 KE= 2.311256364803D+02 Symmetry A KE= 1.168522170629D+02 Symmetry B KE= 1.142734194174D+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 0.020685668 -0.004231704 -0.050433678 2 1 -0.002702647 0.001660196 0.004359254 3 1 -0.002191277 -0.000698898 0.005465675 4 6 -0.006694999 0.008460107 0.052539982 5 1 0.001263847 -0.001447194 -0.003986019 6 6 -0.029978334 -0.006452042 -0.007100030 7 1 0.006443313 0.005248125 -0.006842815 8 1 0.004200099 0.004216937 0.005732488 9 6 0.030060541 0.006002080 -0.007146935 10 1 -0.006365908 -0.005671801 -0.006571842 11 1 -0.004267442 -0.003848337 0.005938355 12 6 0.006085769 -0.005125483 0.053042803 13 1 -0.001217284 0.001192328 -0.004083700 14 6 -0.020101330 0.001033323 -0.050835311 15 1 0.002651607 -0.001380830 0.004486193 16 1 0.002128375 0.001043193 0.005435580 ------------------------------------------------------------------- Cartesian Forces: Max 0.053042803 RMS 0.017229966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159441 RMS 0.008740238 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.33307730D-02 EMin= 2.36823984D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995661 RMS(Int)= 0.00213700 Iteration 2 RMS(Cart)= 0.00278569 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00013187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013187 ClnCor: largest displacement from symmetrization is 7.28D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R2 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R3 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R4 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R5 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R8 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R9 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R10 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R11 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R12 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R13 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R14 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R15 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 A1 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A2 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A3 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A4 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A5 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A6 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A7 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A8 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A9 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A10 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A11 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A12 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A13 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A14 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A15 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A16 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A17 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A18 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A19 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A20 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A23 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D2 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D3 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 D4 -3.14159 0.00142 0.00000 0.04156 0.04177 -3.09982 D5 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D6 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D7 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D8 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D9 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D10 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D11 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D12 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D13 3.14159 0.00029 0.00000 -0.00363 -0.00371 3.13788 D14 -1.04720 -0.00299 0.00000 -0.04508 -0.04494 -1.09214 D15 -3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D16 1.04720 -0.00135 0.00000 -0.02436 -0.02433 1.02287 D17 3.14159 -0.00032 0.00000 -0.00949 -0.00945 3.13214 D18 1.04720 0.00234 0.00000 0.02610 0.02604 1.07323 D19 -1.04720 0.00132 0.00000 0.01123 0.01116 -1.03604 D20 -1.57080 0.00127 0.00000 0.05818 0.05798 -1.51282 D21 1.57080 0.00039 0.00000 0.02366 0.02374 1.59454 D22 0.52360 0.00193 0.00000 0.06883 0.06880 0.59240 D23 -2.61799 0.00105 0.00000 0.03431 0.03456 -2.58343 D24 2.61799 -0.00001 0.00000 0.04432 0.04413 2.66212 D25 -0.52360 -0.00089 0.00000 0.00980 0.00989 -0.51371 D26 0.00000 0.00149 0.00000 0.04350 0.04371 0.04371 D27 -3.14159 0.00142 0.00000 0.04156 0.04177 -3.09982 D28 -3.14159 0.00061 0.00000 0.00898 0.00877 -3.13282 D29 0.00000 0.00054 0.00000 0.00704 0.00683 0.00683 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.205038 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.471703 0.583885 1.748911 2 1 0 -4.004755 0.620207 2.714645 3 1 0 -5.540023 0.672513 1.707060 4 6 0 -3.753873 0.437817 0.658203 5 1 0 -4.243106 0.412421 -0.297388 6 6 0 -2.242528 0.255577 0.675313 7 1 0 -1.809026 0.699890 -0.213503 8 1 0 -1.831253 0.758292 1.539626 9 6 0 -1.853836 -1.249467 0.725090 10 1 0 -2.277225 -1.749138 -0.138857 11 1 0 -2.275232 -1.696792 1.614604 12 6 0 -0.342462 -1.431874 0.736938 13 1 0 0.157765 -1.466649 -0.212647 14 6 0 0.362694 -1.508564 1.842892 15 1 0 -0.115370 -1.484045 2.803546 16 1 0 1.431392 -1.599268 1.819036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.072806 1.837120 0.000000 4 C 1.313872 2.079702 2.084590 0.000000 5 H 2.066155 3.028585 2.401552 1.073847 0.000000 6 C 2.495920 2.719793 3.480202 1.522388 2.230036 7 H 3.309739 3.660823 4.196385 2.147320 2.452432 8 H 2.654467 2.474641 3.713538 2.139177 3.051440 9 C 3.355982 3.475696 4.271562 2.541956 3.084792 10 H 3.717849 4.091532 4.462920 2.756550 2.926117 11 H 3.169228 3.093513 4.034973 2.767243 3.460783 12 C 4.705104 4.640555 5.690713 3.890972 4.436922 13 H 5.429952 5.500053 6.381698 4.436922 4.785995 14 C 5.268640 4.936216 6.294252 4.705104 5.429952 15 H 4.936216 4.423019 5.939687 4.640555 5.500053 16 H 6.294252 5.939687 7.333086 5.690713 6.381698 6 7 8 9 10 6 C 0.000000 7 H 1.084128 0.000000 8 H 1.081160 1.754243 0.000000 9 C 1.555223 2.164015 2.166813 0.000000 10 H 2.164015 2.494499 3.050148 1.084128 0.000000 11 H 2.166813 3.050148 2.496032 1.081160 1.754243 12 C 2.541956 2.756550 2.767243 1.522388 2.147320 13 H 3.084792 2.926117 3.460783 2.230036 2.452432 14 C 3.355982 3.717849 3.169228 2.495920 3.309739 15 H 3.475696 4.091532 3.093513 2.719793 3.660823 16 H 4.271562 4.462920 4.034973 3.480202 4.196385 11 12 13 14 15 11 H 0.000000 12 C 2.139177 0.000000 13 H 3.051440 1.073847 0.000000 14 C 2.654467 1.313872 2.066155 0.000000 15 H 2.474641 2.079702 3.028585 1.073314 0.000000 16 H 3.713538 2.084590 2.401552 1.072806 1.837120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 0.103913 -2.632270 0.716701 2 1 0 -0.106119 -2.208962 1.680391 3 1 0 0.485993 -3.634192 0.683830 4 6 0 -0.103913 -1.942709 -0.382196 5 1 0 0.106198 -2.390640 -1.335275 6 6 0 -0.594312 -0.501471 -0.379564 7 1 0 -1.205506 -0.319980 -1.256397 8 1 0 -1.202989 -0.332207 0.497802 9 6 0 0.594312 0.501471 -0.379564 10 1 0 1.205506 0.319980 -1.256397 11 1 0 1.202989 0.332207 0.497802 12 6 0 0.103913 1.942709 -0.382196 13 1 0 -0.106198 2.390640 -1.335275 14 6 0 -0.103913 2.632270 0.716701 15 1 0 0.106119 2.208962 1.680391 16 1 0 -0.485993 3.634192 0.683830 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157654 1.5470400 1.4667872 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6952620189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986390 0.000000 0.000000 -0.164423 Ang= -18.93 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.690151392 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.001025835 0.000821095 -0.000733151 2 1 -0.002088051 0.000298290 0.002275829 3 1 -0.000285934 0.000597626 0.002350775 4 6 0.006554376 -0.002225418 -0.000114993 5 1 0.000953302 -0.001376362 -0.002146621 6 6 -0.006636304 -0.000077747 -0.002870415 7 1 0.001145672 0.000945213 0.000509165 8 1 0.002151573 -0.000374230 0.000777796 9 6 0.006668982 -0.000101118 -0.002792903 10 1 -0.001151810 -0.000911618 0.000554552 11 1 -0.002160260 0.000421781 0.000727776 12 6 -0.006551804 0.002211340 -0.000330744 13 1 -0.000927990 0.001237818 -0.002240040 14 6 0.001033919 -0.000865348 -0.000668003 15 1 0.002061567 -0.000153328 0.002314036 16 1 0.000258596 -0.000447995 0.002386941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006668982 RMS 0.002356900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280509 RMS 0.001794952 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-7.15D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0520D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01240 0.01261 Eigenvalues --- 0.02680 0.02681 0.02681 0.02726 0.04111 Eigenvalues --- 0.04112 0.05328 0.05364 0.08931 0.08968 Eigenvalues --- 0.12612 0.12635 0.14416 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16024 0.20748 0.21976 Eigenvalues --- 0.22001 0.22416 0.27669 0.28519 0.28750 Eigenvalues --- 0.36762 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37377 Eigenvalues --- 0.53930 0.63643 RFO step: Lambda=-2.12135782D-03 EMin= 2.34239438D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769552 RMS(Int)= 0.00641557 Iteration 2 RMS(Cart)= 0.01013200 RMS(Int)= 0.00004268 Iteration 3 RMS(Cart)= 0.00005035 RMS(Int)= 0.00003479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003479 ClnCor: largest displacement from symmetrization is 5.51D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R2 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R3 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R4 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R5 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R6 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R7 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R8 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R9 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R10 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R11 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R12 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R13 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R14 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R15 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 A1 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A2 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A3 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A4 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A5 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A6 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A7 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A8 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A9 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A10 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A11 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A12 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A13 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A14 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A15 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A16 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A17 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A18 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A19 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A20 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A23 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 D2 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D3 0.00683 -0.00026 0.00045 -0.00466 -0.00415 0.00268 D4 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D5 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D6 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D7 1.59454 0.00072 0.00156 0.15300 0.15453 1.74906 D8 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D9 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D10 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D11 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D12 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D13 3.13788 -0.00081 -0.00024 -0.03859 -0.03882 3.09905 D14 -1.09214 -0.00073 -0.00296 -0.03677 -0.03969 -1.13183 D15 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D16 1.02287 -0.00077 -0.00160 -0.03768 -0.03926 0.98361 D17 3.13214 0.00022 -0.00062 -0.02092 -0.02155 3.11059 D18 1.07323 0.00117 0.00171 -0.00507 -0.00340 1.06983 D19 -1.03604 0.00018 0.00073 -0.02183 -0.02111 -1.05715 D20 -1.51282 0.00051 0.00382 0.13651 0.14037 -1.37245 D21 1.59454 0.00072 0.00156 0.15300 0.15453 1.74906 D22 0.59240 0.00028 0.00453 0.13126 0.13581 0.72821 D23 -2.58343 0.00050 0.00228 0.14775 0.14997 -2.43346 D24 2.66212 0.00088 0.00291 0.13395 0.13690 2.79902 D25 -0.51371 0.00110 0.00065 0.15044 0.15106 -0.36265 D26 0.04371 -0.00012 0.00288 -0.01078 -0.00795 0.03576 D27 -3.09982 -0.00041 0.00275 -0.02098 -0.01829 -3.11811 D28 -3.13282 0.00002 0.00058 0.00555 0.00618 -3.12664 D29 0.00683 -0.00026 0.00045 -0.00466 -0.00415 0.00268 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.448977 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520868 0.663405 1.710706 2 1 0 -4.094447 0.856042 2.678897 3 1 0 -5.590269 0.726365 1.642427 4 6 0 -3.771417 0.380140 0.667421 5 1 0 -4.231742 0.206419 -0.290004 6 6 0 -2.265264 0.249662 0.710235 7 1 0 -1.826923 0.708640 -0.171097 8 1 0 -1.866343 0.760480 1.579228 9 6 0 -1.831503 -1.241353 0.759828 10 1 0 -2.259821 -1.755189 -0.095780 11 1 0 -2.240601 -1.696464 1.654666 12 6 0 -0.325004 -1.373724 0.742700 13 1 0 0.146391 -1.260595 -0.218409 14 6 0 0.412267 -1.590319 1.810351 15 1 0 -0.025358 -1.721634 2.783787 16 1 0 1.482361 -1.657073 1.758514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075331 0.000000 3 H 1.073426 1.824436 0.000000 4 C 1.315431 2.092096 2.092542 0.000000 5 H 2.072504 3.042241 2.418725 1.076449 0.000000 6 C 2.501975 2.754857 3.485956 1.512401 2.206668 7 H 3.286422 3.644977 4.177554 2.142914 2.459577 8 H 2.659551 2.486534 3.724618 2.146009 3.065310 9 C 3.430008 3.633566 4.333499 2.530029 2.993215 10 H 3.771647 4.228854 4.502373 2.725258 2.788207 11 H 3.282033 3.316788 4.134069 2.762306 3.371549 12 C 4.763634 4.788467 5.739591 3.867748 4.338886 13 H 5.404311 5.555110 6.349803 4.338886 4.617933 14 C 5.424484 5.200916 6.436277 4.763634 5.404311 15 H 5.200916 4.817977 6.185761 4.788467 5.555110 16 H 6.436277 6.185761 7.464339 5.739591 6.349803 6 7 8 9 10 6 C 0.000000 7 H 1.086071 0.000000 8 H 1.084076 1.751537 0.000000 9 C 1.553620 2.160814 2.163323 0.000000 10 H 2.160814 2.502703 3.047797 1.086071 0.000000 11 H 2.163323 3.047797 2.486430 1.084076 1.751537 12 C 2.530029 2.725258 2.762306 1.512401 2.142914 13 H 2.993215 2.788207 3.371549 2.206668 2.459577 14 C 3.430008 3.771647 3.282033 2.501975 3.286422 15 H 3.633566 4.228854 3.316788 2.754857 3.644977 16 H 4.333499 4.502373 4.134069 3.485956 4.177554 11 12 13 14 15 11 H 0.000000 12 C 2.146009 0.000000 13 H 3.065310 1.076449 0.000000 14 C 2.659551 1.315431 2.072504 0.000000 15 H 2.486534 2.092096 3.042241 1.075331 0.000000 16 H 3.724618 2.092542 2.418725 1.073426 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 0.047644 -2.711824 0.679799 2 1 0 -0.284990 -2.392072 1.651112 3 1 0 0.450817 -3.704842 0.619710 4 6 0 -0.047644 -1.933287 -0.376213 5 1 0 0.282854 -2.291576 -1.335974 6 6 0 -0.579170 -0.517682 -0.346227 7 1 0 -1.205148 -0.336897 -1.215145 8 1 0 -1.189387 -0.361859 0.536143 9 6 0 0.579170 0.517682 -0.346227 10 1 0 1.205148 0.336897 -1.215145 11 1 0 1.189387 0.361859 0.536143 12 6 0 0.047644 1.933287 -0.376213 13 1 0 -0.282854 2.291576 -1.335974 14 6 0 -0.047644 2.711824 0.679799 15 1 0 0.284990 2.392072 1.651112 16 1 0 -0.450817 3.704842 0.619710 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352163 1.4970619 1.4285806 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1378494648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.67D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001186 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691741026 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 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 -0.000604312 0.001341570 0.000963882 2 1 -0.000073001 -0.000306467 -0.000272550 3 1 0.000004243 -0.000246347 -0.000087720 4 6 0.001934280 0.000570632 -0.000974717 5 1 -0.000121141 -0.001226881 0.000225432 6 6 -0.000326746 0.000585899 -0.000195838 7 1 -0.000430247 0.000606073 0.000390773 8 1 -0.000251944 -0.000765740 -0.000066152 9 6 0.000328769 -0.000596970 -0.000154697 10 1 0.000425492 -0.000580051 0.000433172 11 1 0.000252969 0.000760132 -0.000111430 12 6 -0.001923122 -0.000631705 -0.000959002 13 1 0.000118981 0.001238705 0.000148947 14 6 0.000592671 -0.001277855 0.001053518 15 1 0.000076250 0.000288685 -0.000290485 16 1 -0.000003142 0.000240319 -0.000103133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934280 RMS 0.000700346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119804 RMS 0.000402981 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-1.43D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 8.4853D-01 1.5511D+00 Trust test= 1.11D+00 RLast= 5.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00237 0.00238 0.01257 0.01326 Eigenvalues --- 0.02681 0.02682 0.02697 0.02752 0.04099 Eigenvalues --- 0.04104 0.05380 0.05452 0.08928 0.09149 Eigenvalues --- 0.12468 0.12606 0.15667 0.15998 0.16000 Eigenvalues --- 0.16000 0.16014 0.16017 0.20568 0.21949 Eigenvalues --- 0.22001 0.22439 0.27231 0.28519 0.28950 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37315 0.37417 Eigenvalues --- 0.53930 0.62802 RFO step: Lambda=-9.50187278D-04 EMin= 1.63812886D-03 Quartic linear search produced a step of 0.63491. Iteration 1 RMS(Cart)= 0.14930247 RMS(Int)= 0.01547020 Iteration 2 RMS(Cart)= 0.02293615 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004325 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004325 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R2 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R3 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R4 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R5 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R6 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R7 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R8 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R9 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R10 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R11 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R12 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R13 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R14 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R15 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 A1 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A2 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 A3 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A4 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A5 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A6 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A7 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A8 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A9 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A10 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A11 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A12 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A13 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A14 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A15 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A16 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A17 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A18 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A19 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A20 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12988 A23 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -3.12664 -0.00036 0.00393 -0.02972 -0.02579 3.13076 D2 0.03576 -0.00006 -0.00505 0.00838 0.00332 0.03908 D3 0.00268 0.00004 -0.00264 -0.00434 -0.00697 -0.00428 D4 -3.11811 0.00034 -0.01161 0.03377 0.02215 -3.09596 D5 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D6 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15750 D7 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D8 0.72821 0.00074 0.08623 0.14787 0.23410 0.96231 D9 2.79902 0.00064 0.08692 0.14612 0.23304 3.03207 D10 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D11 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D12 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D13 3.09905 -0.00029 -0.02465 -0.00368 -0.02832 3.07073 D14 -1.13183 0.00025 -0.02520 0.00694 -0.01824 -1.15007 D15 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D16 0.98361 -0.00002 -0.02493 0.00163 -0.02328 0.96033 D17 3.11059 0.00007 -0.01368 -0.00341 -0.01710 3.09350 D18 1.06983 -0.00012 -0.00216 -0.01377 -0.01596 1.05387 D19 -1.05715 -0.00020 -0.01340 -0.00873 -0.02214 -1.07929 D20 -1.37245 0.00058 0.08912 0.14547 0.23460 -1.13785 D21 1.74906 0.00029 0.09811 0.10859 0.20670 1.95576 D22 0.72821 0.00074 0.08623 0.14787 0.23410 0.96231 D23 -2.43346 0.00046 0.09522 0.11098 0.20619 -2.22726 D24 2.79902 0.00064 0.08692 0.14612 0.23304 3.03207 D25 -0.36265 0.00036 0.09591 0.10924 0.20514 -0.15750 D26 0.03576 -0.00006 -0.00505 0.00838 0.00332 0.03908 D27 -3.11811 0.00034 -0.01161 0.03377 0.02215 -3.09596 D28 -3.12664 -0.00036 0.00393 -0.02972 -0.02579 3.13076 D29 0.00268 0.00004 -0.00264 -0.00434 -0.00697 -0.00428 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.623957 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.565370 0.778077 1.651785 2 1 0 -4.159278 1.179571 2.562838 3 1 0 -5.636504 0.772165 1.579063 4 6 0 -3.796191 0.315858 0.688513 5 1 0 -4.242768 -0.087540 -0.205037 6 6 0 -2.292785 0.243063 0.749283 7 1 0 -1.866348 0.722929 -0.127114 8 1 0 -1.917777 0.764774 1.622345 9 6 0 -1.804431 -1.232293 0.798697 10 1 0 -2.220911 -1.766659 -0.050531 11 1 0 -2.189669 -1.698010 1.698558 12 6 0 -0.300451 -1.308230 0.759977 13 1 0 0.156544 -0.961858 -0.152039 14 6 0 0.457403 -1.708464 1.759299 15 1 0 0.040689 -2.051818 2.689130 16 1 0 1.529307 -1.706763 1.698703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.073617 1.820987 0.000000 4 C 1.316501 2.095454 2.094767 0.000000 5 H 2.073922 3.045271 2.421695 1.077308 0.000000 6 C 2.503077 2.765832 3.485533 1.506394 2.196010 7 H 3.232993 3.563971 4.138544 2.134303 2.512032 8 H 2.647790 2.465950 3.718986 2.145229 3.077555 9 C 3.520245 3.804547 4.394497 2.525078 2.874618 10 H 3.856169 4.389445 4.557134 2.713774 2.632721 11 H 3.431785 3.592605 4.242253 2.767086 3.229939 12 C 4.830893 4.932545 5.785534 3.855252 4.238302 13 H 5.345804 5.530153 6.289909 4.238302 4.485665 14 C 5.605595 5.504559 6.581923 4.830893 5.345804 15 H 5.504559 5.300711 6.437208 4.932545 5.530153 16 H 6.581923 6.437208 7.583419 5.785534 6.289909 6 7 8 9 10 6 C 0.000000 7 H 1.086366 0.000000 8 H 1.083997 1.750714 0.000000 9 C 1.554865 2.164220 2.163220 0.000000 10 H 2.164220 2.515875 3.049353 1.086366 0.000000 11 H 2.163220 3.049353 2.478919 1.083997 1.750714 12 C 2.525078 2.713774 2.767086 1.506394 2.134303 13 H 2.874618 2.632721 3.229939 2.196010 2.512032 14 C 3.520245 3.856169 3.431785 2.503077 3.232993 15 H 3.804547 4.389445 3.592605 2.765832 3.563971 16 H 4.394497 4.557134 4.242253 3.485533 4.138544 11 12 13 14 15 11 H 0.000000 12 C 2.145229 0.000000 13 H 3.077555 1.077308 0.000000 14 C 2.647790 1.316501 2.073922 0.000000 15 H 2.465950 2.095454 3.045271 1.075233 0.000000 16 H 3.718986 2.094767 2.421695 1.073617 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.028285 -2.802655 0.624097 2 1 0 -0.542667 -2.594205 1.545013 3 1 0 0.440982 -3.765979 0.557403 4 6 0 0.028285 -1.927419 -0.357705 5 1 0 0.562440 -2.171165 -1.260954 6 6 0 -0.558440 -0.540876 -0.307935 7 1 0 -1.198541 -0.381977 -1.171191 8 1 0 -1.168496 -0.413372 0.578983 9 6 0 0.558440 0.540876 -0.307935 10 1 0 1.198541 0.381977 -1.171191 11 1 0 1.168496 0.413372 0.578983 12 6 0 -0.028285 1.927419 -0.357705 13 1 0 -0.562440 2.171165 -1.260954 14 6 0 0.028285 2.802655 0.624097 15 1 0 0.542667 2.594205 1.545013 16 1 0 -0.440982 3.765979 0.557403 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994511 1.4366218 1.3887622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5415056215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000299 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692481295 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0018 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 -0.000335294 0.000164435 0.000709975 2 1 0.000613228 -0.000240223 -0.000627729 3 1 0.000165006 0.000353990 -0.001009138 4 6 -0.001541795 -0.001634655 0.001618416 5 1 -0.000135515 0.000664892 0.000042118 6 6 0.001931206 0.000175957 -0.000356754 7 1 0.000142757 0.000011699 -0.000336968 8 1 -0.000737159 -0.000086370 -0.000020686 9 6 -0.001927029 -0.000198821 -0.000367180 10 1 -0.000138867 -0.000032991 -0.000337182 11 1 0.000737379 0.000085161 -0.000017595 12 6 0.001523629 0.001734083 0.001529709 13 1 0.000134778 -0.000660860 0.000085549 14 6 0.000327027 -0.000119185 0.000722754 15 1 -0.000605863 0.000199911 -0.000648665 16 1 -0.000153490 -0.000417022 -0.000986625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931206 RMS 0.000799638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168906 RMS 0.000477043 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -7.40D-04 DEPred=-9.51D-04 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 7.68D-01 DXNew= 1.4270D+00 2.3049D+00 Trust test= 7.78D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00237 0.00242 0.01265 0.01586 Eigenvalues --- 0.02681 0.02681 0.02694 0.03008 0.04106 Eigenvalues --- 0.04128 0.05380 0.05449 0.08920 0.09122 Eigenvalues --- 0.12600 0.12664 0.15803 0.15989 0.16000 Eigenvalues --- 0.16000 0.16013 0.16065 0.20548 0.21943 Eigenvalues --- 0.22003 0.22465 0.27565 0.28519 0.28986 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37279 0.37421 Eigenvalues --- 0.53930 0.63129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46054873D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94978 0.05022 Iteration 1 RMS(Cart)= 0.04981693 RMS(Int)= 0.00116238 Iteration 2 RMS(Cart)= 0.00222025 RMS(Int)= 0.00009224 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00009223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009223 ClnCor: largest displacement from symmetrization is 5.75D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R2 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R3 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R4 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R5 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R6 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R7 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R8 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R9 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R10 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R11 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R12 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R13 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R14 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R15 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 A1 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A2 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A3 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A4 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A5 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A6 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A7 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A8 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A9 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A10 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A11 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A12 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A13 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A14 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A15 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A16 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A17 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A18 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A19 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A20 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.12988 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A23 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 3.13076 0.00042 0.00130 0.02330 0.02457 -3.12785 D2 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D3 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 D4 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D5 -2.22726 0.00042 -0.01035 0.08972 0.07938 -2.14789 D6 -0.15750 0.00034 -0.01030 0.08929 0.07900 -0.07851 D7 1.95576 0.00044 -0.01038 0.08744 0.07708 2.03284 D8 0.96231 -0.00028 -0.01176 0.04457 0.03280 0.99510 D9 3.03207 -0.00036 -0.01170 0.04413 0.03242 3.06448 D10 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D11 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D12 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D13 3.07073 0.00046 0.00142 0.01790 0.01933 3.09006 D14 -1.15007 0.00006 0.00092 0.01328 0.01420 -1.13587 D15 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D16 0.96033 0.00026 0.00117 0.01559 0.01676 0.97710 D17 3.09350 -0.00017 0.00086 0.00931 0.01016 3.10366 D18 1.05387 -0.00040 0.00080 0.00533 0.00613 1.06000 D19 -1.07929 0.00003 0.00111 0.01162 0.01273 -1.06656 D20 -1.13785 -0.00026 -0.01178 0.04229 0.03049 -1.10736 D21 1.95576 0.00044 -0.01038 0.08744 0.07708 2.03284 D22 0.96231 -0.00028 -0.01176 0.04457 0.03280 0.99510 D23 -2.22726 0.00042 -0.01035 0.08972 0.07938 -2.14789 D24 3.03207 -0.00036 -0.01170 0.04413 0.03242 3.06448 D25 -0.15750 0.00034 -0.01030 0.08929 0.07900 -0.07851 D26 0.03908 -0.00032 -0.00017 -0.02375 -0.02389 0.01519 D27 -3.09596 -0.00101 -0.00111 -0.04343 -0.04452 -3.14048 D28 3.13076 0.00042 0.00130 0.02330 0.02457 -3.12785 D29 -0.00428 -0.00027 0.00035 0.00362 0.00395 -0.00033 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.166348 0.001800 NO RMS Displacement 0.049833 0.001200 NO Predicted change in Energy=-1.581427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.580539 0.805185 1.640857 2 1 0 -4.168377 1.265087 2.520283 3 1 0 -5.651013 0.809533 1.560370 4 6 0 -3.814915 0.280563 0.708651 5 1 0 -4.264856 -0.160412 -0.164896 6 6 0 -2.308369 0.237586 0.754937 7 1 0 -1.898720 0.724918 -0.125971 8 1 0 -1.942266 0.769130 1.625218 9 6 0 -1.788911 -1.226465 0.804174 10 1 0 -2.188555 -1.768561 -0.048892 11 1 0 -2.165216 -1.702167 1.701983 12 6 0 -0.281948 -1.271728 0.778063 13 1 0 0.178195 -0.886590 -0.116324 14 6 0 0.472688 -1.736203 1.750280 15 1 0 0.050247 -2.139845 2.652163 16 1 0 1.544017 -1.745231 1.682574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074605 0.000000 3 H 1.073505 1.824054 0.000000 4 C 1.315453 2.091945 2.092007 0.000000 5 H 2.071902 3.041635 2.416354 1.077028 0.000000 6 C 2.503953 2.762577 3.485558 1.507870 2.198258 7 H 3.212519 3.527858 4.114682 2.136784 2.526643 8 H 2.638565 2.450037 3.709534 2.141403 3.076196 9 C 3.552580 3.848989 4.430909 2.526845 2.864589 10 H 3.898847 4.441100 4.607050 2.723569 2.628808 11 H 3.482002 3.672447 4.298776 2.763952 3.204799 12 C 4.851378 4.957327 5.811241 3.859571 4.241198 13 H 5.347461 5.520335 6.298239 4.241198 4.502266 14 C 5.657360 5.580334 6.634497 4.851378 5.347461 15 H 5.580334 5.422891 6.511161 4.957327 5.520335 16 H 6.634497 6.511161 7.636113 5.811241 6.298239 6 7 8 9 10 6 C 0.000000 7 H 1.086878 0.000000 8 H 1.083493 1.752288 0.000000 9 C 1.554254 2.164514 2.163337 0.000000 10 H 2.164514 2.511450 3.050111 1.086878 0.000000 11 H 2.163337 3.050111 2.482520 1.083493 1.752288 12 C 2.526845 2.723569 2.763952 1.507870 2.136784 13 H 2.864589 2.628808 3.204799 2.198258 2.526643 14 C 3.552580 3.898847 3.482002 2.503953 3.212519 15 H 3.848989 4.441100 3.672447 2.762577 3.527858 16 H 4.430909 4.607050 4.298776 3.485558 4.114682 11 12 13 14 15 11 H 0.000000 12 C 2.141403 0.000000 13 H 3.076196 1.077028 0.000000 14 C 2.638565 1.315453 2.071902 0.000000 15 H 2.450037 2.091945 3.041635 1.074605 0.000000 16 H 3.709534 2.092007 2.416354 1.073505 1.824054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 0.489398 -2.786022 0.610921 2 1 0 -0.106268 -2.709362 1.502034 3 1 0 1.123604 -3.648982 0.536786 4 6 0 0.432238 -1.880756 -0.341782 5 1 0 1.035426 -1.998873 -1.226204 6 6 0 -0.432238 -0.645830 -0.305564 7 1 0 -1.086895 -0.628892 -1.172998 8 1 0 -1.058023 -0.649087 0.578936 9 6 0 0.432238 0.645830 -0.305564 10 1 0 1.086895 0.628892 -1.172998 11 1 0 1.058023 0.649087 0.578936 12 6 0 -0.432238 1.880756 -0.341782 13 1 0 -1.035426 1.998873 -1.226204 14 6 0 -0.489398 2.786022 0.610921 15 1 0 0.106268 2.709362 1.502034 16 1 0 -1.123604 3.648982 0.536786 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403177 1.4171879 1.3751005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2787509765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995383 0.000000 0.000000 -0.095978 Ang= -11.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692562086 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 -0.000552737 0.000960367 0.000575486 2 1 0.000078911 -0.000384574 0.000191661 3 1 0.000076831 -0.000430080 0.000045811 4 6 0.000006353 0.001349937 -0.001530871 5 1 -0.000019386 -0.000552475 0.000229643 6 6 0.000307044 -0.001705548 0.000570356 7 1 -0.000345010 -0.000078148 -0.000124895 8 1 -0.000080908 0.000159915 0.000061254 9 6 -0.000312978 0.001738027 0.000458019 10 1 0.000346455 0.000070236 -0.000125592 11 1 0.000080138 -0.000155702 0.000072152 12 6 0.000010805 -0.001443848 -0.001442610 13 1 0.000016939 0.000565872 0.000194532 14 6 0.000545716 -0.000921938 0.000641273 15 1 -0.000080976 0.000395873 0.000166089 16 1 -0.000077197 0.000432086 0.000017693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738027 RMS 0.000644599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935559 RMS 0.000328101 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -8.08D-05 DEPred=-1.58D-04 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.4000D+00 6.8020D-01 Trust test= 5.11D-01 RLast= 2.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00242 0.01259 0.01798 Eigenvalues --- 0.02635 0.02681 0.02682 0.03647 0.04105 Eigenvalues --- 0.04377 0.05375 0.05431 0.08934 0.09127 Eigenvalues --- 0.12522 0.12605 0.15207 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20587 0.21951 Eigenvalues --- 0.22000 0.22661 0.27100 0.28519 0.28939 Eigenvalues --- 0.37089 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37289 0.37383 Eigenvalues --- 0.53930 0.63843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05701766D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775225 RMS(Int)= 0.00016390 Iteration 2 RMS(Cart)= 0.00025551 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 4.37D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R2 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R3 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R4 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R5 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R6 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R7 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R8 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R9 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R10 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R11 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R12 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R13 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R14 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R15 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 A1 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A2 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A3 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A4 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A5 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A6 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A7 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A8 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A9 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A10 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A11 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A12 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A13 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A14 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A15 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A16 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A17 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A18 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A19 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A20 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A23 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 D2 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D3 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 D4 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D5 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D6 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D7 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D8 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D9 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D10 -1.10736 0.00026 -0.01590 0.00595 -0.00995 -1.11730 D11 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D12 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D13 3.09006 -0.00019 -0.00570 0.00569 -0.00002 3.09004 D14 -1.13587 0.00014 -0.00425 0.00772 0.00346 -1.13241 D15 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D16 0.97710 -0.00002 -0.00498 0.00670 0.00172 0.97882 D17 3.10366 0.00010 -0.00294 0.00584 0.00290 3.10656 D18 1.06000 0.00005 -0.00164 0.00397 0.00234 1.06234 D19 -1.06656 -0.00007 -0.00367 0.00483 0.00116 -1.06540 D20 -1.10736 0.00026 -0.01590 0.00595 -0.00995 -1.11730 D21 2.03284 -0.00020 -0.03065 0.00486 -0.02579 2.00704 D22 0.99510 0.00030 -0.01665 0.00578 -0.01087 0.98423 D23 -2.14789 -0.00015 -0.03140 0.00469 -0.02672 -2.17460 D24 3.06448 0.00002 -0.01650 0.00411 -0.01238 3.05210 D25 -0.07851 -0.00043 -0.03125 0.00302 -0.02823 -0.10674 D26 0.01519 -0.00013 0.00783 -0.00766 0.00017 0.01535 D27 -3.14048 0.00058 0.01420 -0.00073 0.01347 -3.12701 D28 -3.12785 -0.00060 -0.00750 -0.00880 -0.01629 3.13904 D29 -0.00033 0.00011 -0.00114 -0.00186 -0.00299 -0.00333 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.064242 0.001800 NO RMS Displacement 0.017720 0.001200 NO Predicted change in Energy=-4.048289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.574831 0.798064 1.648192 2 1 0 -4.159397 1.232212 2.539121 3 1 0 -5.645539 0.800527 1.572324 4 6 0 -3.812167 0.292158 0.702211 5 1 0 -4.265225 -0.136708 -0.175731 6 6 0 -2.304858 0.238107 0.748851 7 1 0 -1.893837 0.722155 -0.133108 8 1 0 -1.935987 0.769233 1.618305 9 6 0 -1.792352 -1.227370 0.798092 10 1 0 -2.193355 -1.766255 -0.056244 11 1 0 -2.171415 -1.702708 1.695018 12 6 0 -0.284626 -1.283708 0.772336 13 1 0 0.178680 -0.910930 -0.125636 14 6 0 0.466898 -1.728635 1.757084 15 1 0 0.041062 -2.105850 2.668784 16 1 0 1.538408 -1.735491 1.693872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074627 0.000000 3 H 1.073395 1.824737 0.000000 4 C 1.316237 2.092488 2.092078 0.000000 5 H 2.072764 3.042295 2.416479 1.077019 0.000000 6 C 2.505024 2.762721 3.486341 1.508998 2.199631 7 H 3.219708 3.540300 4.121881 2.136034 2.522488 8 H 2.639170 2.450673 3.709968 2.141699 3.076466 9 C 3.545031 3.831922 4.422538 2.529389 2.872799 10 H 3.892591 4.426290 4.599802 2.726330 2.638626 11 H 3.468784 3.643945 4.283780 2.767169 3.214980 12 C 4.848377 4.946234 5.807185 3.864171 4.249660 13 H 5.353783 5.523848 6.303466 4.249660 4.511122 14 C 5.640488 5.548044 6.617604 4.848377 5.353783 15 H 5.548044 5.366873 6.479713 4.946234 5.523848 16 H 6.617604 6.479713 7.619399 5.807185 6.303466 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.083564 1.752552 0.000000 9 C 1.553290 2.162887 2.163285 0.000000 10 H 2.162887 2.507550 3.049435 1.086780 0.000000 11 H 2.163285 3.049435 2.484311 1.083564 1.752552 12 C 2.529389 2.726330 2.767169 1.508998 2.136034 13 H 2.872799 2.638626 3.214980 2.199631 2.522488 14 C 3.545031 3.892591 3.468784 2.505024 3.219708 15 H 3.831922 4.426290 3.643945 2.762721 3.540300 16 H 4.422538 4.599802 4.283780 3.486341 4.121881 11 12 13 14 15 11 H 0.000000 12 C 2.141699 0.000000 13 H 3.076466 1.077019 0.000000 14 C 2.639170 1.316237 2.072764 0.000000 15 H 2.450673 2.092488 3.042295 1.074627 0.000000 16 H 3.709968 2.092078 2.416479 1.073395 1.824737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.050958 -2.819783 0.619103 2 1 0 -0.598689 -2.615799 1.520881 3 1 0 0.407517 -3.787841 0.549527 4 6 0 0.050958 -1.931413 -0.346760 5 1 0 0.610524 -2.171363 -1.235174 6 6 0 -0.550434 -0.547906 -0.310543 7 1 0 -1.187294 -0.402845 -1.179137 8 1 0 -1.166022 -0.428186 0.573102 9 6 0 0.550434 0.547906 -0.310543 10 1 0 1.187294 0.402845 -1.179137 11 1 0 1.166022 0.428186 0.573102 12 6 0 -0.050958 1.931413 -0.346760 13 1 0 -0.610524 2.171363 -1.235174 14 6 0 0.050958 2.819783 0.619103 15 1 0 0.598689 2.615799 1.520881 16 1 0 -0.407517 3.787841 0.549527 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826410 1.4225603 1.3775742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2732102276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995296 0.000000 0.000000 0.096879 Ang= 11.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692600902 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0018 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 0.000143067 -0.000198562 0.000057816 2 1 0.000017708 0.000097025 -0.000081149 3 1 0.000015433 -0.000017897 -0.000037453 4 6 -0.000002611 0.000155873 -0.000049977 5 1 0.000011262 0.000010280 -0.000027552 6 6 0.000128745 -0.000440661 0.000173858 7 1 -0.000091259 0.000090616 -0.000032975 8 1 -0.000018361 0.000072745 0.000005891 9 6 -0.000130580 0.000450707 0.000144210 10 1 0.000091601 -0.000092483 -0.000026137 11 1 0.000018265 -0.000072221 0.000010681 12 6 0.000003130 -0.000158716 -0.000040009 13 1 -0.000010948 -0.000012002 -0.000026976 14 6 -0.000143652 0.000201762 0.000043519 15 1 -0.000016807 -0.000101959 -0.000075064 16 1 -0.000014994 0.000015493 -0.000038683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450707 RMS 0.000124763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285119 RMS 0.000075770 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -3.88D-05 DEPred=-4.05D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.4000D+00 2.3441D-01 Trust test= 9.59D-01 RLast= 7.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00246 0.01260 0.01758 Eigenvalues --- 0.02681 0.02681 0.02837 0.03870 0.04089 Eigenvalues --- 0.04286 0.05371 0.05418 0.08624 0.08962 Eigenvalues --- 0.12623 0.12652 0.14895 0.15927 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.20454 0.21956 Eigenvalues --- 0.22000 0.22765 0.27654 0.28519 0.29309 Eigenvalues --- 0.37084 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37284 0.37383 Eigenvalues --- 0.53930 0.64514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.89236633D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268088 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 4.84D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R2 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R3 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R4 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R5 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R6 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R7 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R8 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R9 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R10 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R11 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R12 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R13 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R14 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R15 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 A1 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A2 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A3 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A4 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A5 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A6 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A7 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A8 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A9 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A10 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A11 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A12 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A13 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A14 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A15 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A16 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A17 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A18 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A19 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A20 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A23 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 D2 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D3 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 D4 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D5 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D6 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D7 2.00704 0.00000 0.00120 0.00039 0.00158 2.00863 D8 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D9 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D10 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D11 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D12 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D13 3.09004 -0.00007 -0.00106 -0.00207 -0.00313 3.08692 D14 -1.13241 0.00008 -0.00116 0.00049 -0.00068 -1.13308 D15 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D16 0.97882 0.00001 -0.00111 -0.00079 -0.00190 0.97692 D17 3.10656 0.00003 -0.00091 -0.00044 -0.00136 3.10520 D18 1.06234 -0.00003 -0.00066 -0.00137 -0.00204 1.06030 D19 -1.06540 -0.00005 -0.00086 -0.00172 -0.00258 -1.06798 D20 -1.11730 0.00002 0.00159 0.00135 0.00294 -1.11436 D21 2.00704 0.00000 0.00120 0.00039 0.00158 2.00863 D22 0.98423 0.00005 0.00160 0.00114 0.00273 0.98697 D23 -2.17460 0.00003 0.00120 0.00018 0.00137 -2.17323 D24 3.05210 -0.00003 0.00178 0.00009 0.00187 3.05397 D25 -0.10674 -0.00005 0.00138 -0.00087 0.00051 -0.10623 D26 0.01535 0.00012 0.00105 0.00270 0.00375 0.01911 D27 -3.12701 0.00001 0.00054 0.00002 0.00056 -3.12645 D28 3.13904 0.00010 0.00063 0.00170 0.00234 3.14138 D29 -0.00333 -0.00001 0.00012 -0.00098 -0.00086 -0.00418 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008818 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.575416 0.798613 1.646721 2 1 0 -4.160725 1.236693 2.536034 3 1 0 -5.646016 0.800467 1.569674 4 6 0 -3.811869 0.291700 0.702125 5 1 0 -4.263793 -0.139311 -0.175375 6 6 0 -2.304852 0.237881 0.750948 7 1 0 -1.893850 0.722549 -0.130728 8 1 0 -1.937308 0.769562 1.620677 9 6 0 -1.792382 -1.227012 0.800171 10 1 0 -2.193369 -1.766498 -0.053844 11 1 0 -2.170122 -1.702886 1.697421 12 6 0 -0.284922 -1.283255 0.772218 13 1 0 0.177245 -0.908310 -0.125463 14 6 0 0.467500 -1.729276 1.755658 15 1 0 0.042424 -2.110516 2.666002 16 1 0 1.538916 -1.735597 1.691229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 1.316141 2.092352 2.091788 0.000000 5 H 2.072884 3.042327 2.416386 1.077039 0.000000 6 C 2.504454 2.761960 3.485712 1.508768 2.199500 7 H 3.218059 3.537610 4.120216 2.134964 2.522187 8 H 2.638397 2.449423 3.709187 2.141511 3.076425 9 C 3.544726 3.833029 4.421911 2.528720 2.871002 10 H 3.891769 4.426863 4.598466 2.725291 2.636126 11 H 3.470664 3.647861 4.285432 2.768451 3.214901 12 C 4.848430 4.948033 5.806820 3.863256 4.247111 13 H 5.351823 5.522914 6.301092 4.247111 4.507401 14 C 5.642082 5.552154 6.618856 4.848430 5.351823 15 H 5.552154 5.374678 6.483371 4.948033 5.522914 16 H 6.618856 6.483371 7.620343 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.162789 2.508182 3.049785 1.086820 0.000000 11 H 2.163456 3.049785 2.484570 1.083606 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.134964 13 H 2.871002 2.636126 3.214901 2.199500 2.522187 14 C 3.544726 3.891769 3.470664 2.504454 3.218059 15 H 3.833029 4.426863 3.647861 2.761960 3.537610 16 H 4.421911 4.598466 4.285432 3.485712 4.120216 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 H 3.076425 1.077039 0.000000 14 C 2.638397 1.316141 2.072884 0.000000 15 H 2.449423 2.092352 3.042327 1.074597 0.000000 16 H 3.709187 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.051240 -2.820575 0.617537 2 1 0 -0.602236 -2.618989 1.517829 3 1 0 0.407707 -3.788295 0.546762 4 6 0 0.051240 -1.930948 -0.346978 5 1 0 0.612260 -2.168941 -1.235026 6 6 0 -0.550178 -0.547763 -0.308571 7 1 0 -1.187582 -0.402981 -1.176863 8 1 0 -1.165686 -0.429474 0.575374 9 6 0 0.550178 0.547763 -0.308571 10 1 0 1.187582 0.402981 -1.176863 11 1 0 1.165686 0.429474 0.575374 12 6 0 -0.051240 1.930948 -0.346978 13 1 0 -0.612260 2.168941 -1.235026 14 6 0 0.051240 2.820575 0.617537 15 1 0 0.602236 2.618989 1.517829 16 1 0 -0.407707 3.788295 0.546762 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974694412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene anti ci 5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692602200 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0018 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 0.000009476 0.000069816 -0.000083786 2 1 -0.000005444 -0.000040708 0.000011486 3 1 -0.000013089 -0.000007168 0.000018136 4 6 -0.000047568 -0.000048388 0.000109217 5 1 0.000009425 0.000007825 0.000001180 6 6 0.000031598 -0.000129243 -0.000031848 7 1 0.000047894 0.000028323 -0.000011458 8 1 0.000006770 0.000006048 -0.000009117 9 6 -0.000031182 0.000126964 -0.000040302 10 1 -0.000047769 -0.000029007 -0.000010199 11 1 -0.000006667 -0.000006614 -0.000008794 12 6 0.000046323 0.000055201 0.000106487 13 1 -0.000009441 -0.000007739 0.000001563 14 6 -0.000008535 -0.000074967 -0.000079318 15 1 0.000005326 0.000041353 0.000008957 16 1 0.000012881 0.000008303 0.000017797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129243 RMS 0.000047058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120085 RMS 0.000024458 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -1.30D-06 DEPred=-1.72D-06 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 2.4000D+00 3.4996D-02 Trust test= 7.56D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00246 0.01260 0.01919 Eigenvalues --- 0.02681 0.02681 0.02949 0.04088 0.04220 Eigenvalues --- 0.04418 0.05368 0.05516 0.08430 0.08965 Eigenvalues --- 0.12623 0.12717 0.14876 0.15890 0.15998 Eigenvalues --- 0.16000 0.16000 0.16078 0.20672 0.21955 Eigenvalues --- 0.22000 0.22688 0.27163 0.28519 0.29003 Eigenvalues --- 0.37035 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37277 0.37508 Eigenvalues --- 0.53930 0.64054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00517034D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042466 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 9.16D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R2 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R3 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R4 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R5 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R6 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R7 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R8 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R9 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R10 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R11 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R12 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R13 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R14 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R15 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 A1 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A2 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A3 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A4 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A5 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A6 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A7 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A8 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A9 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A10 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A11 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A12 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A13 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A14 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A15 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A16 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A17 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A18 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A19 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A20 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A23 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 D2 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D3 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 D4 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D5 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D6 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D7 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D8 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D9 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D10 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D11 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D12 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D13 3.08692 0.00003 0.00062 0.00004 0.00066 3.08758 D14 -1.13308 -0.00003 0.00022 -0.00016 0.00007 -1.13302 D15 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D16 0.97692 0.00000 0.00042 -0.00006 0.00036 0.97728 D17 3.10520 -0.00001 0.00030 -0.00006 0.00025 3.10545 D18 1.06030 0.00001 0.00038 0.00005 0.00043 1.06073 D19 -1.06798 0.00002 0.00050 0.00004 0.00055 -1.06744 D20 -1.11436 -0.00001 0.00029 -0.00012 0.00018 -1.11419 D21 2.00863 0.00000 0.00067 0.00019 0.00086 2.00949 D22 0.98697 0.00000 0.00033 0.00010 0.00044 0.98740 D23 -2.17323 0.00001 0.00072 0.00040 0.00112 -2.17211 D24 3.05397 -0.00001 0.00046 -0.00022 0.00024 3.05421 D25 -0.10623 0.00001 0.00084 0.00008 0.00093 -0.10530 D26 0.01911 -0.00004 -0.00084 -0.00038 -0.00121 0.01789 D27 -3.12645 0.00001 -0.00027 0.00034 0.00007 -3.12638 D28 3.14138 -0.00003 -0.00044 -0.00007 -0.00050 3.14087 D29 -0.00418 0.00002 0.00013 0.00065 0.00078 -0.00340 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688879D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5527 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3343 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.809 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8563 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7489 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5438 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6073 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.32 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.367 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7007 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7614 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9966 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7614 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9966 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.367 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7007 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6073 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.32 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5438 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7489 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.809 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8563 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9876 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0947 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2396 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1325 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.5169 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0863 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.0858 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.549 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.9796 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8484 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9732 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1909 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.8672 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9209 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.915 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9732 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.915 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 60.7509 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1909 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8484 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.0858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.549 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.5169 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.9796 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0863 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0947 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1325 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9876 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.575416 0.798613 1.646721 2 1 0 -4.160725 1.236693 2.536034 3 1 0 -5.646016 0.800467 1.569674 4 6 0 -3.811869 0.291700 0.702125 5 1 0 -4.263793 -0.139311 -0.175375 6 6 0 -2.304852 0.237881 0.750948 7 1 0 -1.893850 0.722549 -0.130728 8 1 0 -1.937308 0.769562 1.620677 9 6 0 -1.792382 -1.227012 0.800171 10 1 0 -2.193369 -1.766498 -0.053844 11 1 0 -2.170122 -1.702886 1.697421 12 6 0 -0.284922 -1.283255 0.772218 13 1 0 0.177245 -0.908310 -0.125463 14 6 0 0.467500 -1.729276 1.755658 15 1 0 0.042424 -2.110516 2.666002 16 1 0 1.538916 -1.735597 1.691229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073370 1.824893 0.000000 4 C 1.316141 2.092352 2.091788 0.000000 5 H 2.072884 3.042327 2.416386 1.077039 0.000000 6 C 2.504454 2.761960 3.485712 1.508768 2.199500 7 H 3.218059 3.537610 4.120216 2.134964 2.522187 8 H 2.638397 2.449423 3.709187 2.141511 3.076425 9 C 3.544726 3.833029 4.421911 2.528720 2.871002 10 H 3.891769 4.426863 4.598466 2.725291 2.636126 11 H 3.470664 3.647861 4.285432 2.768451 3.214901 12 C 4.848430 4.948033 5.806820 3.863256 4.247111 13 H 5.351823 5.522914 6.301092 4.247111 4.507401 14 C 5.642082 5.552154 6.618856 4.848430 5.351823 15 H 5.552154 5.374678 6.483371 4.948033 5.522914 16 H 6.618856 6.483371 7.620343 5.806820 6.301092 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083606 1.752574 0.000000 9 C 1.552727 2.162789 2.163456 0.000000 10 H 2.162789 2.508182 3.049785 1.086820 0.000000 11 H 2.163456 3.049785 2.484570 1.083606 1.752574 12 C 2.528720 2.725291 2.768451 1.508768 2.134964 13 H 2.871002 2.636126 3.214901 2.199500 2.522187 14 C 3.544726 3.891769 3.470664 2.504454 3.218059 15 H 3.833029 4.426863 3.647861 2.761960 3.537610 16 H 4.421911 4.598466 4.285432 3.485712 4.120216 11 12 13 14 15 11 H 0.000000 12 C 2.141511 0.000000 13 H 3.076425 1.077039 0.000000 14 C 2.638397 1.316141 2.072884 0.000000 15 H 2.449423 2.092352 3.042327 1.074597 0.000000 16 H 3.709187 2.091788 2.416386 1.073370 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 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 -0.051240 -2.820575 0.617537 2 1 0 -0.602236 -2.618989 1.517829 3 1 0 0.407707 -3.788295 0.546762 4 6 0 0.051240 -1.930948 -0.346978 5 1 0 0.612260 -2.168941 -1.235026 6 6 0 -0.550178 -0.547763 -0.308571 7 1 0 -1.187582 -0.402981 -1.176863 8 1 0 -1.165686 -0.429474 0.575374 9 6 0 0.550178 0.547763 -0.308571 10 1 0 1.187582 0.402981 -1.176863 11 1 0 1.165686 0.429474 0.575374 12 6 0 -0.051240 1.930948 -0.346978 13 1 0 -0.612260 2.168941 -1.235026 14 6 0 0.051240 2.820575 0.617537 15 1 0 0.602236 2.618989 1.517829 16 1 0 -0.407707 3.788295 0.546762 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120093 1.4222006 1.3776492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50739 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194416 0.399771 0.396083 0.545254 -0.040744 -0.079812 2 H 0.399771 0.468190 -0.021610 -0.054727 0.002313 -0.001869 3 H 0.396083 -0.021610 0.466471 -0.051333 -0.002132 0.002632 4 C 0.545254 -0.054727 -0.051333 5.269596 0.397897 0.272528 5 H -0.040744 0.002313 -0.002132 0.397897 0.460041 -0.040283 6 C -0.079812 -0.001869 0.002632 0.272528 -0.040283 5.464790 7 H 0.000972 0.000058 -0.000062 -0.048143 -0.000489 0.385486 8 H 0.001733 0.002199 0.000057 -0.047366 0.002133 0.389217 9 C 0.000816 0.000054 -0.000068 -0.081837 -0.000070 0.233800 10 H 0.000193 0.000004 0.000000 0.000341 0.001576 -0.050081 11 H 0.000845 0.000054 -0.000009 0.000416 0.000190 -0.042642 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081837 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000816 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000054 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000972 0.001733 0.000816 0.000193 0.000845 -0.000035 2 H 0.000058 0.002199 0.000054 0.000004 0.000054 -0.000002 3 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 4 C -0.048143 -0.047366 -0.081837 0.000341 0.000416 0.004569 5 H -0.000489 0.002133 -0.000070 0.001576 0.000190 -0.000063 6 C 0.385486 0.389217 0.233800 -0.050081 -0.042642 -0.081837 7 H 0.512178 -0.022494 -0.050081 -0.000959 0.003072 0.000341 8 H -0.022494 0.487981 -0.042642 0.003072 -0.001118 0.000416 9 C -0.050081 -0.042642 5.464790 0.385486 0.389217 0.272528 10 H -0.000959 0.003072 0.385486 0.512178 -0.022494 -0.048143 11 H 0.003072 -0.001118 0.389217 -0.022494 0.487981 -0.047366 12 C 0.000341 0.000416 0.272528 -0.048143 -0.047366 5.269596 13 H 0.001576 0.000190 -0.040283 -0.000489 0.002133 0.397897 14 C 0.000193 0.000845 -0.079812 0.000972 0.001733 0.545254 15 H 0.000004 0.000054 -0.001869 0.000058 0.002199 -0.054727 16 H 0.000000 -0.000009 0.002632 -0.000062 0.000057 -0.051333 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000816 0.000054 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000190 0.000845 0.000054 -0.000009 9 C -0.040283 -0.079812 -0.001869 0.002632 10 H -0.000489 0.000972 0.000058 -0.000062 11 H 0.002133 0.001733 0.002199 0.000057 12 C 0.397897 0.545254 -0.054727 -0.051333 13 H 0.460041 -0.040744 0.002313 -0.002132 14 C -0.040744 5.194416 0.399771 0.396083 15 H 0.002313 0.399771 0.468190 -0.021610 16 H -0.002132 0.396083 -0.021610 0.466471 Mulliken charges: 1 1 C -0.419491 2 H 0.205564 3 H 0.209971 4 C -0.207093 5 H 0.219629 6 C -0.452661 7 H 0.218351 8 H 0.225730 9 C -0.452661 10 H 0.218351 11 H 0.225730 12 C -0.207093 13 H 0.219629 14 C -0.419491 15 H 0.205564 16 H 0.209971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003956 4 C 0.012536 6 C -0.008580 9 C -0.008580 12 C 0.012536 14 C -0.003956 Electronic spatial extent (au): = 894.8790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7771 YY= -39.1232 ZZ= -37.1284 XY= -1.8381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7675 YY= -0.1136 ZZ= 1.8812 XY= -1.8381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5284 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6050 XYZ= 5.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3820 YYYY= -982.7550 ZZZZ= -120.6590 XXXY= -10.8178 XXXZ= 0.0000 YYYX= -48.9258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1856 XXZZ= -33.6326 YYZZ= -185.2435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9473 N-N= 2.132974694412D+02 E-N=-9.647756500481D+02 KE= 2.312827645365D+02 Symmetry A KE= 1.169393145967D+02 Symmetry B KE= 1.143434499399D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.57 54158832,0.7986133947,1.6467214973|H,-4.1607249106,1.2366926172,2.5360 344434|H,-5.6460155197,0.800466799,1.5696739353|C,-3.8118689581,0.2916 998731,0.702124961|H,-4.2637929915,-0.1393113253,-0.1753753529|C,-2.30 48518648,0.2378813289,0.7509479382|H,-1.893850024,0.7225489674,-0.1307 275182|H,-1.937307709,0.7695617294,1.6206771977|C,-1.7923823893,-1.227 0120296,0.8001707331|H,-2.1933690202,-1.7664980206,-0.0538441559|H,-2. 1701222997,-1.7028858644,1.697421196|C,-0.2849222871,-1.2832553875,0.7 722178577|H,0.1772448221,-0.9083097675,-0.1254625594|C,0.4674995572,-1 .7292756676,1.7556583081|H,0.0424242775,-2.1105162801,2.6660022683|H,1 .5389155395,-1.7355973487,1.6912287115||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005|Dipole=0.00046,-0 .0025177,-0.079718|Quadrupole=0.7510306,-2.1459317,1.3949011,0.3767218 ,-0.0156346,0.1141206|PG=C02 [X(C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:49:18 2013.