Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 880. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.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 -0.60249 -0.47948 0.40822 H -1.19566 -0.30691 1.28187 H -1.19566 -0.30691 -0.46543 C 0.60249 0.47948 0.40822 H 1.19566 0.30691 -0.46543 H 1.19566 0.30691 1.28187 C 0.10003 1.93521 0.40822 C -0.12106 2.57573 -0.76542 H -0.07453 2.44093 1.33487 H -0.47017 3.58717 -0.76542 H 0.0535 2.07 -1.69206 C -0.10003 -1.93521 0.40822 C 0.12106 -2.57573 -0.76542 H 0.47017 -3.58717 -0.76542 H -0.0535 -2.07 -1.69206 H 0.07453 -2.44093 1.33487 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,16) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,16) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,16) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,14) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(16,12,13,14) -0.0001 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 180.0 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 -0.602490 -0.479485 0.408222 2 1 0 -1.195661 -0.306911 1.281873 3 1 0 -1.195661 -0.306911 -0.465430 4 6 0 0.602490 0.479485 0.408222 5 1 0 1.195661 0.306911 -0.465430 6 1 0 1.195661 0.306911 1.281873 7 6 0 0.100026 1.935208 0.408222 8 6 0 -0.121058 2.575726 -0.765416 9 1 0 -0.074532 2.440929 1.334869 10 1 0 -0.470174 3.587169 -0.765416 11 1 0 0.053500 2.070004 -1.692063 12 6 0 -0.100026 -1.935208 0.408222 13 6 0 0.121058 -2.575726 -0.765416 14 1 0 0.470174 -3.587169 -0.765416 15 1 0 -0.053500 -2.070004 -1.692063 16 1 0 0.074532 -2.440929 1.334869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 C 3.308098 3.695370 3.091012 2.509019 2.640315 9 H 3.109057 2.968226 3.471114 2.272510 3.067328 10 H 4.234691 4.458877 3.972428 3.490808 3.691219 11 H 3.367701 4.006797 2.952077 2.691159 2.432624 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 3.327561 2.640315 3.308098 3.091012 14 H 3.490808 4.210284 3.691219 4.234691 3.972428 15 H 2.691159 3.641061 2.432624 3.367701 2.952077 16 H 2.272510 2.483995 3.067328 3.109057 3.471114 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.327561 1.355200 0.000000 9 H 2.483995 1.070000 2.105120 0.000000 10 H 4.210284 2.105120 1.070000 2.425200 0.000000 11 H 3.641061 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.661157 4.473243 5.657834 13 C 3.695370 4.661157 5.157138 5.442084 6.191190 14 H 4.458877 5.657834 6.191190 6.406705 7.235702 15 H 4.006797 4.525095 4.737725 5.432429 5.747687 16 H 2.968226 4.473243 5.442084 4.884134 6.406705 11 12 13 14 15 11 H 0.000000 12 C 4.525095 0.000000 13 C 4.737725 1.355200 0.000000 14 H 5.747687 2.105120 1.070000 0.000000 15 H 4.141390 2.105120 1.070000 1.853294 0.000000 16 H 5.432429 1.070000 2.105120 2.425200 3.052261 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 -0.256667 -0.408222 2 1 0 1.230366 0.100000 -1.281873 3 1 0 1.230366 0.100000 0.465430 4 6 0 -0.725963 0.256667 -0.408222 5 1 0 -1.230366 -0.100000 0.465430 6 1 0 -1.230366 -0.100000 -1.281873 7 6 0 -0.725963 1.796667 -0.408222 8 6 0 -0.725963 2.474267 0.765416 9 1 0 -0.725963 2.331667 -1.334869 10 1 0 -0.725962 3.544267 0.765416 11 1 0 -0.725964 1.939267 1.692063 12 6 0 0.725963 -1.796667 -0.408222 13 6 0 0.725963 -2.474267 0.765416 14 1 0 0.725962 -3.544267 0.765416 15 1 0 0.725964 -1.939267 1.692063 16 1 0 0.725963 -2.331667 -1.334869 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7446140 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 214.4362352087 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) = -231.682884874 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 5.465607 0.386533 0.391887 0.228290 -0.045111 -0.046543 2 H 0.386533 0.498327 -0.021040 -0.046543 0.003062 -0.000972 3 H 0.391887 -0.021040 0.477211 -0.045111 -0.000947 0.003062 4 C 0.228290 -0.046543 -0.045111 5.465607 0.391887 0.386533 5 H -0.045111 0.003062 -0.000947 0.391887 0.477211 -0.021040 6 H -0.046543 -0.000972 0.003062 0.386533 -0.021040 0.498327 7 C -0.089798 0.000140 -0.000672 0.272101 -0.043478 -0.042695 8 C -0.000082 0.000384 0.002427 -0.089702 -0.000172 0.002638 9 H 0.001050 0.000375 0.000086 -0.030577 0.001545 -0.001220 10 H -0.000052 -0.000002 -0.000018 0.002488 0.000048 -0.000053 11 H 0.000286 0.000007 0.000377 -0.001864 0.001525 0.000056 12 C 0.272101 -0.042695 -0.043478 -0.089798 -0.000672 0.000140 13 C -0.089702 0.002638 -0.000172 -0.000082 0.002427 0.000384 14 H 0.002488 -0.000053 0.000048 -0.000052 -0.000018 -0.000002 15 H -0.001864 0.000056 0.001525 0.000286 0.000377 0.000007 16 H -0.030577 -0.001220 0.001545 0.001050 0.000086 0.000375 7 8 9 10 11 12 1 C -0.089798 -0.000082 0.001050 -0.000052 0.000286 0.272101 2 H 0.000140 0.000384 0.000375 -0.000002 0.000007 -0.042695 3 H -0.000672 0.002427 0.000086 -0.000018 0.000377 -0.043478 4 C 0.272101 -0.089702 -0.030577 0.002488 -0.001864 -0.089798 5 H -0.043478 -0.000172 0.001545 0.000048 0.001525 -0.000672 6 H -0.042695 0.002638 -0.001220 -0.000053 0.000056 0.000140 7 C 5.308190 0.526405 0.399335 -0.050294 -0.054391 0.005610 8 C 0.526405 5.223073 -0.039494 0.394232 0.400249 -0.000032 9 H 0.399335 -0.039494 0.445118 -0.001327 0.001986 -0.000047 10 H -0.050294 0.394232 -0.001327 0.462834 -0.018955 0.000001 11 H -0.054391 0.400249 0.001986 -0.018955 0.464464 -0.000012 12 C 0.005610 -0.000032 -0.000047 0.000001 -0.000012 5.308190 13 C -0.000032 -0.000003 0.000000 0.000000 0.000000 0.526405 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050294 15 H -0.000012 0.000000 0.000000 0.000000 0.000011 -0.054391 16 H -0.000047 0.000000 0.000001 0.000000 0.000000 0.399335 13 14 15 16 1 C -0.089702 0.002488 -0.001864 -0.030577 2 H 0.002638 -0.000053 0.000056 -0.001220 3 H -0.000172 0.000048 0.001525 0.001545 4 C -0.000082 -0.000052 0.000286 0.001050 5 H 0.002427 -0.000018 0.000377 0.000086 6 H 0.000384 -0.000002 0.000007 0.000375 7 C -0.000032 0.000001 -0.000012 -0.000047 8 C -0.000003 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000011 0.000000 12 C 0.526405 -0.050294 -0.054391 0.399335 13 C 5.223073 0.394232 0.400249 -0.039494 14 H 0.394232 0.462834 -0.018955 -0.001327 15 H 0.400249 -0.018955 0.464464 0.001986 16 H -0.039494 -0.001327 0.001986 0.445118 Mulliken charges: 1 1 C -0.444512 2 H 0.221002 3 H 0.233269 4 C -0.444512 5 H 0.233269 6 H 0.221002 7 C -0.230364 8 C -0.419923 9 H 0.223168 10 H 0.211098 11 H 0.206262 12 C -0.230364 13 C -0.419923 14 H 0.211098 15 H 0.206262 16 H 0.223168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009759 4 C 0.009759 7 C -0.007196 8 C -0.002563 12 C -0.007196 13 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= -1.3271 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8065 XYZ= 0.6306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9133 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= 39.5911 N-N= 2.144362352087D+02 E-N=-9.669756349673D+02 KE= 2.311256366179D+02 Symmetry A KE= 1.168522171833D+02 Symmetry B KE= 1.142734194346D+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 0.018611439 -0.024363041 0.007127161 2 1 -0.007696485 0.003407734 0.006710780 3 1 -0.005469530 0.002069258 -0.005838429 4 6 -0.018611439 0.024363041 0.007127161 5 1 0.005469530 -0.002069258 -0.005838429 6 1 0.007696485 -0.003407734 0.006710780 7 6 0.003359353 0.008703870 -0.052818596 8 6 0.006454415 -0.019524497 0.050660579 9 1 -0.000653066 -0.001690127 0.004036942 10 1 -0.001720517 0.001569584 -0.005453435 11 1 0.000212354 0.003072160 -0.004425001 12 6 -0.003359353 -0.008703870 -0.052818596 13 6 -0.006454415 0.019524498 0.050660579 14 1 0.001720517 -0.001569584 -0.005453435 15 1 -0.000212354 -0.003072160 -0.004425001 16 1 0.000653066 0.001690127 0.004036942 ------------------------------------------------------------------- Cartesian Forces: Max 0.052818596 RMS 0.017229966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043159437 RMS 0.008740239 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=-1.33307873D-02 EMin= 2.36824164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06995699 RMS(Int)= 0.00213703 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 7.26D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R2 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R3 2.91018 0.00859 0.00000 0.02877 0.02877 2.93894 R4 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R5 2.02201 0.00813 0.00000 0.02109 0.02109 2.04310 R6 2.02201 0.01030 0.00000 0.02670 0.02670 2.04870 R7 2.91018 -0.00994 0.00000 -0.03328 -0.03328 2.87690 R8 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R9 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R10 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R11 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 R12 2.56096 -0.04316 0.00000 -0.07810 -0.07810 2.48286 R13 2.02201 0.00280 0.00000 0.00727 0.00727 2.02928 R14 2.02201 0.00205 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00241 0.00000 0.00626 0.00626 2.02827 A1 1.91063 -0.00040 0.00000 -0.02164 -0.02176 1.88887 A2 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 A3 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A4 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A5 1.91063 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A6 1.91063 0.00632 0.00000 0.03321 0.03306 1.94370 A7 1.91063 -0.00127 0.00000 -0.00407 -0.00426 1.90638 A8 1.91063 -0.00228 0.00000 -0.01076 -0.01103 1.89960 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 -0.00169 0.00000 -0.00243 -0.00251 1.90812 A12 1.91063 -0.00068 0.00000 0.00570 0.00568 1.91632 A13 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A14 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A15 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A16 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A17 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A18 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 A19 2.09440 0.01274 0.00000 0.05458 0.05442 2.14881 A20 2.09440 -0.00962 0.00000 -0.04606 -0.04622 2.04818 A21 2.09440 -0.00311 0.00000 -0.00852 -0.00870 2.08570 A22 2.09440 0.00421 0.00000 0.02426 0.02426 2.11866 A23 2.09440 0.00262 0.00000 0.01509 0.01509 2.10949 A24 2.09440 -0.00682 0.00000 -0.03936 -0.03936 2.05504 D1 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D2 1.04720 0.00299 0.00000 0.04508 0.04494 1.09214 D3 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D4 -1.04720 -0.00234 0.00000 -0.02610 -0.02604 -1.07323 D5 3.14159 0.00032 0.00000 0.00949 0.00945 -3.13214 D6 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D7 1.04720 -0.00132 0.00000 -0.01123 -0.01116 1.03604 D8 -1.04720 0.00135 0.00000 0.02436 0.02433 -1.02287 D9 3.14159 -0.00029 0.00000 0.00363 0.00371 -3.13788 D10 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D11 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D12 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D13 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D14 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D15 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D16 -1.57080 -0.00039 0.00000 -0.02366 -0.02374 -1.59454 D17 1.57080 -0.00127 0.00000 -0.05818 -0.05798 1.51282 D18 0.52360 0.00089 0.00000 -0.00980 -0.00989 0.51371 D19 -2.61799 0.00001 0.00000 -0.04432 -0.04413 -2.66212 D20 2.61799 -0.00105 0.00000 -0.03431 -0.03456 2.58343 D21 -0.52360 -0.00193 0.00000 -0.06883 -0.06880 -0.59240 D22 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D23 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D24 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D25 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 D26 3.14159 -0.00142 0.00000 -0.04156 -0.04177 3.09982 D27 0.00000 -0.00149 0.00000 -0.04350 -0.04371 -0.04371 D28 0.00000 -0.00054 0.00000 -0.00704 -0.00683 -0.00683 D29 3.14159 -0.00061 0.00000 -0.00898 -0.00877 3.13282 Item Value Threshold Converged? Maximum Force 0.043159 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.262518 0.001800 NO RMS Displacement 0.069046 0.001200 NO Predicted change in Energy=-7.146748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594497 -0.501251 0.375833 2 1 0 -1.205624 -0.319535 1.252666 3 1 0 -1.203111 -0.331764 -0.501532 4 6 0 0.594497 0.501251 0.375833 5 1 0 1.203111 0.331764 -0.501532 6 1 0 1.205624 0.319535 1.252666 7 6 0 0.104630 1.942671 0.378465 8 6 0 -0.102942 2.632308 -0.720432 9 1 0 -0.105316 2.390679 1.331544 10 1 0 -0.484652 3.634371 -0.687561 11 1 0 0.106934 2.208923 -1.684122 12 6 0 -0.104630 -1.942671 0.378465 13 6 0 0.102942 -2.632308 -0.720432 14 1 0 0.484652 -3.634371 -0.687561 15 1 0 -0.106934 -2.208923 -1.684122 16 1 0 0.105316 -2.390679 1.331544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084128 0.000000 3 H 1.081160 1.754243 0.000000 4 C 1.555223 2.164015 2.166813 0.000000 5 H 2.166813 3.050148 2.496032 1.081160 0.000000 6 H 2.164015 2.494499 3.050148 1.084128 1.754243 7 C 2.541956 2.756550 2.767243 1.522388 2.139177 8 C 3.355982 3.717849 3.169229 2.495920 2.654467 9 H 3.084792 2.926117 3.460783 2.230036 3.051440 10 H 4.271562 4.462920 4.034974 3.480202 3.713538 11 H 3.475696 4.091532 3.093513 2.719793 2.474641 12 C 1.522388 2.147320 2.139177 2.541956 2.767243 13 C 2.495920 3.309739 2.654467 3.355982 3.169229 14 H 3.480202 4.196385 3.713538 4.271562 4.034974 15 H 2.719793 3.660823 2.474641 3.475696 3.093513 16 H 2.230036 2.452431 3.051440 3.084792 3.460783 6 7 8 9 10 6 H 0.000000 7 C 2.147320 0.000000 8 C 3.309739 1.313872 0.000000 9 H 2.452431 1.073847 2.066155 0.000000 10 H 4.196385 2.084590 1.072806 2.401552 0.000000 11 H 3.660823 2.079702 1.073314 3.028585 1.837120 12 C 2.756550 3.890972 4.705104 4.436922 5.690714 13 C 3.717849 4.705104 5.268640 5.429952 6.294252 14 H 4.462920 5.690714 6.294252 6.381699 7.333087 15 H 4.091532 4.640555 4.936216 5.500053 5.939687 16 H 2.926117 4.436922 5.429952 4.785996 6.381699 11 12 13 14 15 11 H 0.000000 12 C 4.640555 0.000000 13 C 4.936216 1.313872 0.000000 14 H 5.939687 2.084590 1.072806 0.000000 15 H 4.423019 2.079702 1.073314 1.837120 0.000000 16 H 5.500053 1.073847 2.066155 2.401552 3.028585 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 0.433708 -0.645428 -0.379564 2 1 0 1.071244 -0.638801 -1.256397 3 1 0 1.065466 -0.649867 0.497802 4 6 0 -0.433708 0.645428 -0.379564 5 1 0 -1.065466 0.649867 0.497802 6 1 0 -1.071244 0.638801 -1.256397 7 6 0 0.433708 1.896527 -0.382196 8 6 0 0.822949 2.502478 0.716701 9 1 0 0.758775 2.269515 -1.335275 10 1 0 1.465540 3.360912 0.683830 11 1 0 0.504721 2.153145 1.680391 12 6 0 -0.433708 -1.896527 -0.382196 13 6 0 -0.822949 -2.502478 0.716701 14 1 0 -1.465540 -3.360912 0.683830 15 1 0 -0.504721 -2.153145 1.680391 16 1 0 -0.758775 -2.269515 -1.335275 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4157661 1.5470399 1.4667871 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 214.6952592950 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954056 0.000000 0.000000 0.299627 Ang= 34.87 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 0.002869486 -0.006002114 0.002833117 2 1 -0.001334558 0.000633270 -0.000532131 3 1 -0.000574398 0.002115915 -0.000753177 4 6 -0.002869486 0.006002114 0.002833117 5 1 0.000574398 -0.002115915 -0.000753177 6 1 0.001334558 -0.000633270 -0.000532131 7 6 0.000836364 -0.006868504 0.000222981 8 6 0.000314635 0.001293764 0.000700943 9 1 -0.000771534 -0.001414295 0.002194460 10 1 0.000353582 0.000471951 -0.002370080 11 1 -0.000694594 0.001968177 -0.002296114 12 6 -0.000836364 0.006868504 0.000222981 13 6 -0.000314635 -0.001293764 0.000700943 14 1 -0.000353582 -0.000471951 -0.002370080 15 1 0.000694594 -0.001968177 -0.002296114 16 1 0.000771534 0.001414295 0.002194460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868504 RMS 0.002356902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005280505 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=-2.12135532D-03 EMin= 2.34239504D-03 Quartic linear search produced a step of 0.06585. Iteration 1 RMS(Cart)= 0.11769535 RMS(Int)= 0.00641556 Iteration 2 RMS(Cart)= 0.01013195 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 2.07D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R2 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R3 2.93894 -0.00154 0.00189 -0.00492 -0.00303 2.93592 R4 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R5 2.04310 0.00127 0.00139 0.00412 0.00551 2.04861 R6 2.04870 0.00043 0.00176 0.00191 0.00367 2.05238 R7 2.87690 -0.00432 -0.00219 -0.01668 -0.01887 2.85802 R8 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R9 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R10 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R11 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 R12 2.48286 0.00528 -0.00514 0.00809 0.00295 2.48580 R13 2.02928 0.00151 0.00048 0.00444 0.00492 2.03419 R14 2.02731 0.00024 0.00035 0.00082 0.00117 2.02848 R15 2.02827 0.00115 0.00041 0.00340 0.00381 2.03208 A1 1.88887 -0.00070 -0.00143 -0.00888 -0.01041 1.87846 A2 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 A3 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A4 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A5 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A6 1.94370 -0.00152 0.00218 -0.00494 -0.00277 1.94093 A7 1.90638 -0.00049 -0.00028 -0.00542 -0.00574 1.90063 A8 1.89960 0.00030 -0.00073 -0.00359 -0.00435 1.89525 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 1.90812 0.00183 -0.00017 0.01882 0.01865 1.92677 A12 1.91632 0.00059 0.00037 0.00370 0.00406 1.92038 A13 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A14 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A15 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A16 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A17 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A18 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 A19 2.14881 0.00331 0.00358 0.01707 0.02061 2.16943 A20 2.04818 -0.00368 -0.00304 -0.02190 -0.02499 2.02319 A21 2.08570 0.00038 -0.00057 0.00531 0.00470 2.09039 A22 2.11866 0.00129 0.00160 0.00890 0.01048 2.12914 A23 2.10949 0.00228 0.00099 0.01509 0.01607 2.12556 A24 2.05504 -0.00357 -0.00259 -0.02400 -0.02661 2.02843 D1 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D2 1.09214 0.00073 0.00296 0.03677 0.03969 1.13183 D3 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D4 -1.07323 -0.00117 -0.00171 0.00507 0.00340 -1.06983 D5 -3.13214 -0.00022 0.00062 0.02092 0.02155 -3.11059 D6 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D7 1.03604 -0.00018 -0.00073 0.02183 0.02111 1.05715 D8 -1.02287 0.00077 0.00160 0.03768 0.03926 -0.98361 D9 -3.13788 0.00081 0.00024 0.03859 0.03882 -3.09905 D10 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D11 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D12 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D13 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D14 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D15 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D16 -1.59454 -0.00072 -0.00156 -0.15300 -0.15453 -1.74906 D17 1.51282 -0.00051 -0.00382 -0.13651 -0.14037 1.37245 D18 0.51371 -0.00110 -0.00065 -0.15044 -0.15106 0.36265 D19 -2.66212 -0.00088 -0.00291 -0.13395 -0.13690 -2.79902 D20 2.58343 -0.00050 -0.00228 -0.14775 -0.14997 2.43346 D21 -0.59240 -0.00028 -0.00453 -0.13126 -0.13581 -0.72821 D22 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D23 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D24 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D25 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 D26 3.09982 0.00041 -0.00275 0.02098 0.01829 3.11811 D27 -0.04371 0.00012 -0.00288 0.01078 0.00795 -0.03576 D28 -0.00683 0.00026 -0.00045 0.00466 0.00415 -0.00268 D29 3.13282 -0.00002 -0.00058 -0.00555 -0.00618 3.12664 Item Value Threshold Converged? Maximum Force 0.005281 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.346881 0.001800 NO RMS Displacement 0.120329 0.001200 NO Predicted change in Energy=-1.433709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578416 -0.518526 0.340985 2 1 0 -1.204656 -0.338652 1.209903 3 1 0 -1.188859 -0.363592 -0.541385 4 6 0 0.578416 0.518526 0.340985 5 1 0 1.188859 0.363592 -0.541385 6 1 0 1.204656 0.338653 1.209903 7 6 0 0.044827 1.933354 0.370971 8 6 0 -0.051594 2.711751 -0.685040 9 1 0 -0.286192 2.291161 1.330733 10 1 0 -0.456214 3.704181 -0.624952 11 1 0 0.281505 2.392484 -1.656354 12 6 0 -0.044827 -1.933354 0.370971 13 6 0 0.051594 -2.711751 -0.685040 14 1 0 0.456214 -3.704181 -0.624952 15 1 0 -0.281505 -2.392484 -1.656354 16 1 0 0.286192 -2.291161 1.330733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086071 0.000000 3 H 1.084076 1.751537 0.000000 4 C 1.553620 2.160814 2.163323 0.000000 5 H 2.163323 3.047797 2.486430 1.084076 0.000000 6 H 2.160814 2.502703 3.047797 1.086071 1.751537 7 C 2.530029 2.725258 2.762306 1.512401 2.146009 8 C 3.430008 3.771647 3.282033 2.501975 2.659551 9 H 2.993215 2.788207 3.371549 2.206668 3.065310 10 H 4.333499 4.502372 4.134069 3.485956 3.724618 11 H 3.633566 4.228854 3.316787 2.754857 2.486534 12 C 1.512401 2.142914 2.146009 2.530029 2.762306 13 C 2.501975 3.286422 2.659551 3.430008 3.282033 14 H 3.485956 4.177554 3.724618 4.333499 4.134069 15 H 2.754857 3.644977 2.486534 3.633566 3.316787 16 H 2.206668 2.459577 3.065310 2.993215 3.371549 6 7 8 9 10 6 H 0.000000 7 C 2.142914 0.000000 8 C 3.286422 1.315431 0.000000 9 H 2.459577 1.076449 2.072504 0.000000 10 H 4.177554 2.092542 1.073426 2.418725 0.000000 11 H 3.644977 2.092096 1.075331 3.042241 1.824436 12 C 2.725258 3.867748 4.763634 4.338886 5.739591 13 C 3.771647 4.763634 5.424484 5.404311 6.436277 14 H 4.502372 5.739591 6.436277 6.349803 7.464338 15 H 4.228854 4.788467 5.200916 5.555110 6.185761 16 H 2.788207 4.338886 5.404311 4.617933 6.349803 11 12 13 14 15 11 H 0.000000 12 C 4.788467 0.000000 13 C 5.200916 1.315431 0.000000 14 H 6.185761 2.092542 1.073426 0.000000 15 H 4.817977 2.092096 1.075331 1.824436 0.000000 16 H 5.555110 1.076449 2.072504 2.418725 3.042241 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 0.432847 -0.645040 -0.346227 2 1 0 1.084099 -0.624989 -1.215145 3 1 0 1.062645 -0.645267 0.536143 4 6 0 -0.432847 0.645040 -0.346227 5 1 0 -1.062645 0.645267 0.536143 6 1 0 -1.084099 0.624989 -1.215145 7 6 0 0.432847 1.884811 -0.376213 8 6 0 0.718059 2.615463 0.679799 9 1 0 0.841812 2.150042 -1.335974 10 1 0 1.354699 3.477625 0.619710 11 1 0 0.316573 2.388097 1.651112 12 6 0 -0.432847 -1.884811 -0.376213 13 6 0 -0.718059 -2.615463 0.679799 14 1 0 -1.354699 -3.477625 0.619710 15 1 0 -0.316573 -2.388097 1.651112 16 1 0 -0.841812 -2.150042 -1.335974 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1352152 1.4970619 1.4285807 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 214.1378497237 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000000 0.000000 -0.015126 Ang= -1.73 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) = -231.691741028 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 -0.000391486 -0.000551731 0.000175365 2 1 -0.000349604 -0.000642666 -0.000412183 3 1 0.000797312 0.000102991 0.000088835 4 6 0.000391486 0.000551731 0.000175365 5 1 -0.000797312 -0.000102991 0.000088835 6 1 0.000349604 0.000642666 -0.000412183 7 6 0.001377079 -0.001478157 0.000967327 8 6 0.000921971 0.001106961 -0.001009206 9 1 -0.001163709 -0.000425920 -0.000187283 10 1 -0.000217819 -0.000108752 0.000095479 11 1 -0.000300645 -0.000061656 0.000281665 12 6 -0.001377079 0.001478157 0.000967327 13 6 -0.000921971 -0.001106961 -0.001009206 14 1 0.000217819 0.000108752 0.000095479 15 1 0.000300645 0.000061656 0.000281665 16 1 0.001163709 0.000425920 -0.000187283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478157 RMS 0.000700336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119811 RMS 0.000402978 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=-9.50172651D-04 EMin= 1.63812995D-03 Quartic linear search produced a step of 0.63492. Iteration 1 RMS(Cart)= 0.14930262 RMS(Int)= 0.01547024 Iteration 2 RMS(Cart)= 0.02293637 RMS(Int)= 0.00028274 Iteration 3 RMS(Cart)= 0.00038416 RMS(Int)= 0.00004324 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004324 ClnCor: largest displacement from symmetrization is 3.17D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R2 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R3 2.93592 0.00050 -0.00192 0.00428 0.00235 2.93827 R4 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R5 2.04861 -0.00051 0.00350 -0.00365 -0.00015 2.04846 R6 2.05238 -0.00023 0.00233 -0.00177 0.00056 2.05293 R7 2.85802 -0.00112 -0.01198 0.00063 -0.01135 2.84667 R8 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R9 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R10 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R11 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 R12 2.48580 0.00103 0.00187 0.00015 0.00202 2.48783 R13 2.03419 0.00005 0.00312 -0.00150 0.00162 2.03582 R14 2.02848 -0.00001 0.00074 -0.00038 0.00036 2.02884 R15 2.03208 -0.00033 0.00242 -0.00260 -0.00018 2.03190 A1 1.87846 0.00002 -0.00661 0.00510 -0.00156 1.87691 A2 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 A3 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A4 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A5 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A6 1.94093 -0.00011 -0.00176 0.00052 -0.00123 1.93970 A7 1.90063 -0.00008 -0.00365 0.00212 -0.00155 1.89908 A8 1.89525 0.00038 -0.00276 0.00561 0.00283 1.89809 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 1.92677 0.00017 0.01184 -0.00544 0.00640 1.93317 A12 1.92038 -0.00036 0.00258 -0.00750 -0.00493 1.91545 A13 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A14 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A15 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A16 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A17 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A18 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 A19 2.16943 0.00036 0.01309 -0.00441 0.00855 2.17797 A20 2.02319 -0.00019 -0.01586 0.00706 -0.00893 2.01426 A21 2.09039 -0.00017 0.00298 -0.00328 -0.00043 2.08997 A22 2.12914 -0.00013 0.00666 -0.00468 0.00192 2.13107 A23 2.12556 -0.00001 0.01020 -0.00583 0.00432 2.12987 A24 2.02843 0.00015 -0.01690 0.01075 -0.00620 2.02223 D1 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D2 1.13183 -0.00025 0.02520 -0.00694 0.01824 1.15007 D3 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D4 -1.06983 0.00012 0.00216 0.01377 0.01596 -1.05387 D5 -3.11059 -0.00007 0.01368 0.00341 0.01710 -3.09350 D6 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D7 1.05715 0.00020 0.01340 0.00873 0.02214 1.07929 D8 -0.98361 0.00002 0.02493 -0.00163 0.02328 -0.96033 D9 -3.09905 0.00029 0.02465 0.00368 0.02832 -3.07073 D10 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D11 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D12 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D13 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D14 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D15 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D16 -1.74906 -0.00029 -0.09811 -0.10859 -0.20670 -1.95576 D17 1.37245 -0.00058 -0.08912 -0.14547 -0.23460 1.13785 D18 0.36265 -0.00036 -0.09591 -0.10924 -0.20514 0.15750 D19 -2.79902 -0.00064 -0.08692 -0.14612 -0.23304 -3.03207 D20 2.43346 -0.00046 -0.09522 -0.11098 -0.20619 2.22726 D21 -0.72821 -0.00074 -0.08623 -0.14787 -0.23410 -0.96231 D22 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D23 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D24 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D25 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 D26 3.11811 -0.00034 0.01161 -0.03377 -0.02215 3.09596 D27 -0.03576 0.00006 0.00505 -0.00838 -0.00333 -0.03908 D28 -0.00268 -0.00004 0.00264 0.00434 0.00697 0.00428 D29 3.12664 0.00036 -0.00393 0.02972 0.02579 -3.13076 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.513693 0.001800 NO RMS Displacement 0.164832 0.001200 NO Predicted change in Energy=-9.514946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559538 -0.539740 0.302006 2 1 0 -1.199315 -0.379541 1.165263 3 1 0 -1.169334 -0.410996 -0.584911 4 6 0 0.559538 0.539740 0.302006 5 1 0 1.169334 0.410996 -0.584911 6 1 0 1.199315 0.379541 1.165263 7 6 0 -0.024368 1.927472 0.351777 8 6 0 0.033981 2.802592 -0.630026 9 1 0 -0.558026 2.172304 1.255025 10 1 0 -0.433326 3.766868 -0.563332 11 1 0 0.547939 2.593097 -1.550941 12 6 0 0.024368 -1.927472 0.351777 13 6 0 -0.033981 -2.802592 -0.630026 14 1 0 0.433326 -3.766868 -0.563332 15 1 0 -0.547939 -2.593097 -1.550941 16 1 0 0.558026 -2.172304 1.255025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086366 0.000000 3 H 1.083997 1.750714 0.000000 4 C 1.554865 2.164220 2.163220 0.000000 5 H 2.163220 3.049353 2.478919 1.083997 0.000000 6 H 2.164220 2.515875 3.049353 1.086366 1.750714 7 C 2.525078 2.713774 2.767086 1.506394 2.145229 8 C 3.520245 3.856170 3.431785 2.503076 2.647790 9 H 2.874618 2.632721 3.229939 2.196010 3.077555 10 H 4.394497 4.557135 4.242254 3.485533 3.718986 11 H 3.804548 4.389446 3.592605 2.765832 2.465950 12 C 1.506394 2.134303 2.145229 2.525078 2.767086 13 C 2.503076 3.232992 2.647790 3.520245 3.431785 14 H 3.485533 4.138543 3.718986 4.394497 4.242254 15 H 2.765832 3.563971 2.465950 3.804548 3.592605 16 H 2.196010 2.512032 3.077555 2.874618 3.229939 6 7 8 9 10 6 H 0.000000 7 C 2.134303 0.000000 8 C 3.232992 1.316501 0.000000 9 H 2.512032 1.077308 2.073922 0.000000 10 H 4.138543 2.094766 1.073617 2.421694 0.000000 11 H 3.563971 2.095454 1.075233 3.045270 1.820987 12 C 2.713774 3.855252 4.830893 4.238302 5.785535 13 C 3.856170 4.830893 5.605595 5.345805 6.581923 14 H 4.557135 5.785535 6.581923 6.289909 7.583419 15 H 4.389446 4.932545 5.504559 5.530153 6.437208 16 H 2.632721 4.238302 5.345805 4.485665 6.289909 11 12 13 14 15 11 H 0.000000 12 C 4.932545 0.000000 13 C 5.504559 1.316501 0.000000 14 H 6.437208 2.094766 1.073617 0.000000 15 H 5.300712 2.095454 1.075233 1.820987 0.000000 16 H 5.530153 1.077308 2.073922 2.421694 3.045270 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 0.432406 -0.646086 -0.307935 2 1 0 1.091602 -0.625149 -1.171192 3 1 0 1.055635 -0.649535 0.578983 4 6 0 -0.432406 0.646086 -0.307935 5 1 0 -1.055635 0.649535 0.578983 6 1 0 -1.091602 0.625149 -1.171192 7 6 0 0.432406 1.878501 -0.357705 8 6 0 0.560894 2.746101 0.624097 9 1 0 1.005836 2.004643 -1.260953 10 1 0 1.221991 3.589401 0.557403 11 1 0 0.014207 2.650318 1.545013 12 6 0 -0.432406 -1.878501 -0.357705 13 6 0 -0.560894 -2.746101 0.624097 14 1 0 -1.221991 -3.589401 0.557403 15 1 0 -0.014207 -2.650318 1.545013 16 1 0 -1.005836 -2.004643 -1.260953 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1994525 1.4366218 1.3887621 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 213.5415061739 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.000000 0.000000 -0.019699 Ang= -2.26 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) = -231.692481299 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 -0.001004087 0.001657804 0.000362157 2 1 -0.000081106 0.000117256 0.000337246 3 1 0.000396513 -0.000627443 0.000019148 4 6 0.001004087 -0.001657804 0.000362157 5 1 -0.000396513 0.000627443 0.000019148 6 1 0.000081106 -0.000117256 0.000337246 7 6 -0.002182486 0.000651821 -0.001574821 8 6 -0.000015426 0.000360030 -0.000716743 9 1 0.000539265 0.000409029 -0.000063863 10 1 0.000416576 0.000023472 0.000998375 11 1 0.000065397 -0.000644828 0.000638502 12 6 0.002182486 -0.000651821 -0.001574821 13 6 0.000015426 -0.000360030 -0.000716743 14 1 -0.000416576 -0.000023472 0.000998375 15 1 -0.000065397 0.000644828 0.000638502 16 1 -0.000539265 -0.000409029 -0.000063863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182486 RMS 0.000799624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168903 RMS 0.000477032 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=-5.46034842D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94979 0.05021 Iteration 1 RMS(Cart)= 0.04981617 RMS(Int)= 0.00116234 Iteration 2 RMS(Cart)= 0.00222019 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 5.45D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R2 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R3 2.93827 -0.00059 -0.00012 -0.00104 -0.00115 2.93711 R4 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R5 2.04846 -0.00031 0.00001 -0.00096 -0.00095 2.04751 R6 2.05293 0.00033 -0.00003 0.00100 0.00097 2.05390 R7 2.84667 0.00117 0.00057 0.00222 0.00279 2.84946 R8 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R9 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R10 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R11 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 R12 2.48783 -0.00084 -0.00010 -0.00188 -0.00198 2.48585 R13 2.03582 -0.00023 -0.00008 -0.00045 -0.00053 2.03529 R14 2.02884 -0.00010 -0.00002 -0.00019 -0.00021 2.02863 R15 2.03190 -0.00039 0.00001 -0.00120 -0.00119 2.03071 A1 1.87691 0.00019 0.00008 0.00237 0.00244 1.87935 A2 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 A3 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A4 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A5 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A6 1.93970 0.00033 0.00006 0.00117 0.00123 1.94093 A7 1.89908 0.00026 0.00008 0.00132 0.00139 1.90047 A8 1.89809 -0.00025 -0.00014 0.00076 0.00062 1.89870 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 1.93317 -0.00065 -0.00032 -0.00633 -0.00665 1.92652 A12 1.91545 0.00013 0.00025 0.00087 0.00111 1.91656 A13 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A14 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A15 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A16 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A17 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A18 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 A19 2.17797 -0.00005 -0.00043 0.00143 0.00070 2.17867 A20 2.01426 0.00033 0.00045 0.00157 0.00172 2.01598 A21 2.08997 -0.00026 0.00002 -0.00115 -0.00143 2.08853 A22 2.13107 -0.00049 -0.00010 -0.00286 -0.00301 2.12806 A23 2.12987 -0.00058 -0.00022 -0.00328 -0.00355 2.12633 A24 2.02223 0.00108 0.00031 0.00624 0.00650 2.02872 D1 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D2 1.15007 -0.00006 -0.00092 -0.01328 -0.01420 1.13587 D3 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D4 -1.05387 0.00040 -0.00080 -0.00533 -0.00613 -1.06000 D5 -3.09350 0.00017 -0.00086 -0.00931 -0.01016 -3.10366 D6 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D7 1.07929 -0.00003 -0.00111 -0.01162 -0.01273 1.06656 D8 -0.96033 -0.00026 -0.00117 -0.01559 -0.01676 -0.97710 D9 -3.07073 -0.00046 -0.00142 -0.01790 -0.01933 -3.09006 D10 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D11 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D12 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D13 -3.03207 0.00036 0.01170 -0.04413 -0.03241 -3.06448 D14 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D15 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D16 -1.95576 -0.00044 0.01038 -0.08744 -0.07708 -2.03284 D17 1.13785 0.00026 0.01178 -0.04229 -0.03049 1.10736 D18 0.15750 -0.00034 0.01030 -0.08928 -0.07900 0.07851 D19 -3.03207 0.00036 0.01170 -0.04413 -0.03241 -3.06448 D20 2.22726 -0.00042 0.01035 -0.08971 -0.07938 2.14789 D21 -0.96231 0.00028 0.01175 -0.04456 -0.03279 -0.99510 D22 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D23 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D24 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D25 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 D26 3.09596 0.00101 0.00111 0.04343 0.04452 3.14048 D27 -0.03908 0.00032 0.00017 0.02375 0.02389 -0.01519 D28 0.00428 0.00027 -0.00035 -0.00362 -0.00395 0.00033 D29 -3.13076 -0.00042 -0.00129 -0.02330 -0.02457 3.12785 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.144117 0.001800 NO RMS Displacement 0.049832 0.001200 NO Predicted change in Energy=-1.581381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547708 -0.551310 0.296438 2 1 0 -1.187058 -0.409559 1.163872 3 1 0 -1.162579 -0.434900 -0.588062 4 6 0 0.547708 0.551310 0.296438 5 1 0 1.162579 0.434900 -0.588062 6 1 0 1.187058 0.409559 1.163872 7 6 0 -0.064798 1.928697 0.332656 8 6 0 0.052120 2.828200 -0.620047 9 1 0 -0.634290 2.159925 1.217078 10 1 0 -0.405456 3.796467 -0.545912 11 1 0 0.622151 2.639102 -1.511161 12 6 0 0.064798 -1.928697 0.332656 13 6 0 -0.052120 -2.828200 -0.620047 14 1 0 0.405456 -3.796467 -0.545912 15 1 0 -0.622151 -2.639102 -1.511161 16 1 0 0.634290 -2.159925 1.217078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086878 0.000000 3 H 1.083493 1.752288 0.000000 4 C 1.554254 2.164514 2.163337 0.000000 5 H 2.163337 3.050111 2.482520 1.083493 0.000000 6 H 2.164514 2.511450 3.050111 1.086878 1.752288 7 C 2.526845 2.723569 2.763952 1.507870 2.141403 8 C 3.552580 3.898847 3.482001 2.503953 2.638565 9 H 2.864589 2.628808 3.204799 2.198258 3.076196 10 H 4.430909 4.607050 4.298776 3.485558 3.709534 11 H 3.848989 4.441100 3.672446 2.762577 2.450037 12 C 1.507870 2.136784 2.141403 2.526845 2.763952 13 C 2.503953 3.212519 2.638565 3.552580 3.482001 14 H 3.485558 4.114682 3.709534 4.430909 4.298776 15 H 2.762577 3.527858 2.450037 3.848989 3.672446 16 H 2.198258 2.526643 3.076196 2.864589 3.204799 6 7 8 9 10 6 H 0.000000 7 C 2.136784 0.000000 8 C 3.212519 1.315453 0.000000 9 H 2.526643 1.077028 2.071902 0.000000 10 H 4.114682 2.092007 1.073505 2.416354 0.000000 11 H 3.527858 2.091945 1.074605 3.041635 1.824054 12 C 2.723569 3.859571 4.851378 4.241198 5.811241 13 C 3.898847 4.851378 5.657360 5.347461 6.634497 14 H 4.607050 5.811241 6.634497 6.298239 7.636113 15 H 4.441100 4.957327 5.580333 5.520335 6.511160 16 H 2.628808 4.241198 5.347461 4.502266 6.298239 11 12 13 14 15 11 H 0.000000 12 C 4.957327 0.000000 13 C 5.580333 1.315453 0.000000 14 H 6.511160 2.092007 1.073505 0.000000 15 H 5.422890 2.091945 1.074605 1.824054 0.000000 16 H 5.520335 1.077028 2.071902 2.416354 3.041635 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 0.432238 -0.645830 -0.305564 2 1 0 1.086895 -0.628892 -1.172998 3 1 0 1.058023 -0.649087 0.578936 4 6 0 -0.432238 0.645830 -0.305564 5 1 0 -1.058023 0.649087 0.578936 6 1 0 -1.086895 0.628892 -1.172998 7 6 0 0.432238 1.880756 -0.341782 8 6 0 0.489398 2.786022 0.610921 9 1 0 1.035425 1.998874 -1.226205 10 1 0 1.123604 3.648982 0.536786 11 1 0 -0.106267 2.709362 1.502034 12 6 0 -0.432238 -1.880756 -0.341782 13 6 0 -0.489398 -2.786022 0.610921 14 1 0 -1.123604 -3.648982 0.536786 15 1 0 0.106267 -2.709362 1.502034 16 1 0 -1.035425 -1.998874 -1.226205 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5403150 1.4171880 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 213.2787502871 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000000 0.000000 -0.009659 Ang= -1.11 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 0.001418509 0.001025484 -0.000514467 2 1 0.000216579 -0.000279526 0.000125305 3 1 -0.000107452 -0.000140965 -0.000066735 4 6 -0.001418509 -0.001025484 -0.000514467 5 1 0.000107452 0.000140965 -0.000066735 6 1 -0.000216579 0.000279526 0.000125305 7 6 0.001258795 0.000607283 0.001487503 8 6 0.000610963 0.000902859 -0.000608675 9 1 -0.000512136 -0.000225906 -0.000212203 10 1 -0.000355419 -0.000256208 -0.000031768 11 1 -0.000317293 -0.000241143 -0.000178959 12 6 -0.001258795 -0.000607283 0.001487503 13 6 -0.000610963 -0.000902859 -0.000608675 14 1 0.000355419 0.000256208 -0.000031768 15 1 0.000317293 0.000241143 -0.000178959 16 1 0.000512136 0.000225906 -0.000212203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487503 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 0.000935556 RMS 0.000328098 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 6.8019D-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=-2.05701013D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66869 0.30658 0.02473 Iteration 1 RMS(Cart)= 0.01775173 RMS(Int)= 0.00016389 Iteration 2 RMS(Cart)= 0.00025550 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001833 ClnCor: largest displacement from symmetrization is 9.90D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R2 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R3 2.93711 -0.00046 0.00032 -0.00215 -0.00182 2.93529 R4 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R5 2.04751 0.00010 0.00032 -0.00019 0.00013 2.04764 R6 2.05390 -0.00006 -0.00033 0.00015 -0.00019 2.05372 R7 2.84946 0.00045 -0.00064 0.00278 0.00213 2.85159 R8 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R9 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R10 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R11 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 R12 2.48585 0.00087 0.00061 0.00087 0.00148 2.48733 R13 2.03529 0.00005 0.00013 -0.00015 -0.00002 2.03527 R14 2.02863 -0.00008 0.00006 -0.00027 -0.00021 2.02842 R15 2.03071 0.00002 0.00040 -0.00036 0.00004 2.03075 A1 1.87935 0.00019 -0.00077 0.00122 0.00045 1.87980 A2 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 A3 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A4 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A5 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A6 1.94093 0.00094 -0.00038 0.00318 0.00280 1.94373 A7 1.90047 -0.00014 -0.00042 0.00143 0.00101 1.90149 A8 1.89870 -0.00018 -0.00027 -0.00069 -0.00096 1.89775 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 1.92652 -0.00031 0.00205 -0.00309 -0.00105 1.92547 A12 1.91656 -0.00051 -0.00025 -0.00206 -0.00231 1.91425 A13 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A14 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A15 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A16 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A17 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A18 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 A19 2.17867 -0.00012 -0.00044 -0.00058 -0.00096 2.17771 A20 2.01598 0.00003 -0.00035 0.00084 0.00055 2.01653 A21 2.08853 0.00009 0.00049 -0.00026 0.00029 2.08882 A22 2.12806 -0.00016 0.00095 -0.00189 -0.00094 2.12711 A23 2.12633 -0.00001 0.00107 -0.00138 -0.00031 2.12601 A24 2.02872 0.00017 -0.00200 0.00334 0.00134 2.03006 D1 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D2 1.13587 -0.00014 0.00425 -0.00772 -0.00346 1.13241 D3 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D4 -1.06000 -0.00005 0.00164 -0.00397 -0.00234 -1.06234 D5 -3.10366 -0.00010 0.00294 -0.00584 -0.00290 -3.10656 D6 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D7 1.06656 0.00007 0.00367 -0.00483 -0.00116 1.06540 D8 -0.97710 0.00002 0.00498 -0.00670 -0.00172 -0.97882 D9 -3.09006 0.00019 0.00570 -0.00569 0.00002 -3.09004 D10 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D11 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D12 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D13 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D14 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D15 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D16 -2.03284 0.00020 0.03065 -0.00486 0.02579 -2.00704 D17 1.10736 -0.00026 0.01590 -0.00595 0.00995 1.11730 D18 0.07851 0.00043 0.03125 -0.00302 0.02823 0.10674 D19 -3.06448 -0.00002 0.01650 -0.00411 0.01238 -3.05210 D20 2.14789 0.00015 0.03140 -0.00469 0.02672 2.17460 D21 -0.99510 -0.00030 0.01665 -0.00578 0.01087 -0.98423 D22 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D23 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D24 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D25 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 D26 3.14048 -0.00058 -0.01420 0.00073 -0.01347 3.12701 D27 -0.01519 0.00013 -0.00783 0.00766 -0.00017 -0.01535 D28 0.00033 -0.00011 0.00114 0.00186 0.00299 0.00333 D29 3.12785 0.00060 0.00750 0.00880 0.01629 -3.13904 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.049547 0.001800 NO RMS Displacement 0.017719 0.001200 NO Predicted change in Energy=-4.048301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549856 -0.548486 0.302525 2 1 0 -1.186869 -0.404096 1.171120 3 1 0 -1.165570 -0.429415 -0.581120 4 6 0 0.549856 0.548486 0.302525 5 1 0 1.165570 0.429415 -0.581120 6 1 0 1.186869 0.404096 1.171120 7 6 0 -0.052994 1.931358 0.338742 8 6 0 0.047985 2.819836 -0.627120 9 1 0 -0.612813 2.170718 1.227156 10 1 0 -0.411510 3.787410 -0.557544 11 1 0 0.595932 2.616428 -1.528899 12 6 0 0.052994 -1.931358 0.338742 13 6 0 -0.047985 -2.819836 -0.627120 14 1 0 0.411510 -3.787410 -0.557544 15 1 0 -0.595932 -2.616428 -1.528899 16 1 0 0.612813 -2.170718 1.227156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086780 0.000000 3 H 1.083564 1.752552 0.000000 4 C 1.553290 2.162887 2.163285 0.000000 5 H 2.163285 3.049435 2.484311 1.083564 0.000000 6 H 2.162887 2.507550 3.049435 1.086780 1.752552 7 C 2.529389 2.726330 2.767169 1.508998 2.141699 8 C 3.545031 3.892591 3.468784 2.505024 2.639170 9 H 2.872799 2.638626 3.214980 2.199631 3.076466 10 H 4.422539 4.599802 4.283780 3.486341 3.709968 11 H 3.831922 4.426290 3.643945 2.762721 2.450673 12 C 1.508998 2.136034 2.141699 2.529389 2.767169 13 C 2.505024 3.219708 2.639170 3.545031 3.468784 14 H 3.486341 4.121881 3.709968 4.422539 4.283780 15 H 2.762721 3.540300 2.450673 3.831922 3.643945 16 H 2.199631 2.522488 3.076466 2.872799 3.214980 6 7 8 9 10 6 H 0.000000 7 C 2.136034 0.000000 8 C 3.219708 1.316237 0.000000 9 H 2.522488 1.077019 2.072764 0.000000 10 H 4.121881 2.092078 1.073395 2.416479 0.000000 11 H 3.540300 2.092488 1.074627 3.042295 1.824737 12 C 2.726330 3.864171 4.848377 4.249660 5.807185 13 C 3.892591 4.848377 5.640488 5.353783 6.617604 14 H 4.599802 5.807185 6.617604 6.303466 7.619400 15 H 4.426290 4.946234 5.548045 5.523848 6.479713 16 H 2.638626 4.249660 5.353783 4.511122 6.303466 11 12 13 14 15 11 H 0.000000 12 C 4.946234 0.000000 13 C 5.548045 1.316237 0.000000 14 H 6.479713 2.092078 1.073395 0.000000 15 H 5.366873 2.092488 1.074627 1.824737 0.000000 16 H 5.523848 1.077019 2.072764 2.416479 3.042295 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 0.431387 -0.645819 -0.310543 2 1 0 1.084353 -0.629388 -1.179137 3 1 0 1.058495 -0.650030 0.573102 4 6 0 -0.431387 0.645819 -0.310543 5 1 0 -1.058495 0.650030 0.573102 6 1 0 -1.084353 0.629388 -1.179137 7 6 0 0.431387 1.883311 -0.346760 8 6 0 0.506922 2.774312 0.619103 9 1 0 1.027320 2.008026 -1.235174 10 1 0 1.147549 3.632760 0.549527 11 1 0 -0.070306 2.682515 1.520881 12 6 0 -0.431387 -1.883311 -0.346760 13 6 0 -0.506922 -2.774312 0.619103 14 1 0 -1.147549 -3.632760 0.549527 15 1 0 0.070306 -2.682515 1.520881 16 1 0 -1.027320 -2.008026 -1.235174 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3826420 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 213.2732094539 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002367 Ang= 0.27 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) = -231.692600901 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 0.000345786 0.000309993 -0.000159116 2 1 -0.000042979 -0.000122087 0.000029570 3 1 -0.000057439 -0.000047914 -0.000008290 4 6 -0.000345786 -0.000309993 -0.000159116 5 1 0.000057439 0.000047914 -0.000008290 6 1 0.000042979 0.000122087 0.000029570 7 6 0.000140606 0.000070739 0.000045020 8 6 -0.000118461 -0.000215967 -0.000050701 9 1 0.000014856 -0.000005182 0.000027279 10 1 -0.000008464 -0.000020945 0.000038089 11 1 0.000097200 0.000027555 0.000078149 12 6 -0.000140606 -0.000070739 0.000045020 13 6 0.000118461 0.000215967 -0.000050701 14 1 0.000008464 0.000020945 0.000038089 15 1 -0.000097200 -0.000027555 0.000078149 16 1 -0.000014856 0.000005182 0.000027279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345786 RMS 0.000124764 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 0.000075771 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=-9.89262982D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.07312 0.05132 -0.00752 Iteration 1 RMS(Cart)= 0.00268079 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 2.20D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R2 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R3 2.93529 -0.00029 0.00028 -0.00135 -0.00106 2.93423 R4 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R5 2.04764 0.00003 0.00003 0.00005 0.00008 2.04772 R6 2.05372 0.00003 -0.00002 0.00009 0.00007 2.05379 R7 2.85159 -0.00018 -0.00046 0.00002 -0.00044 2.85116 R8 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R9 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R10 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R11 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 R12 2.48733 -0.00019 -0.00007 -0.00011 -0.00018 2.48715 R13 2.03527 0.00001 0.00004 0.00000 0.00004 2.03531 R14 2.02842 -0.00001 0.00004 -0.00008 -0.00005 2.02838 R15 2.03075 -0.00002 0.00005 -0.00010 -0.00006 2.03069 A1 1.87980 -0.00002 -0.00017 0.00010 -0.00007 1.87973 A2 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 A3 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A4 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A5 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A6 1.94373 -0.00004 -0.00039 0.00038 -0.00001 1.94372 A7 1.90149 0.00006 -0.00019 0.00106 0.00086 1.90235 A8 1.89775 0.00009 0.00011 0.00039 0.00050 1.89825 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 1.92547 0.00000 0.00046 -0.00049 -0.00002 1.92545 A12 1.91425 -0.00009 0.00018 -0.00143 -0.00124 1.91301 A13 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A14 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A15 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A16 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A17 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A18 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 A19 2.17771 -0.00010 0.00015 -0.00058 -0.00043 2.17728 A20 2.01653 0.00003 -0.00021 0.00029 0.00009 2.01662 A21 2.08882 0.00007 0.00003 0.00028 0.00032 2.08914 A22 2.12711 -0.00004 0.00026 -0.00058 -0.00032 2.12679 A23 2.12601 0.00000 0.00022 -0.00027 -0.00004 2.12597 A24 2.03006 0.00004 -0.00049 0.00084 0.00036 2.03042 D1 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D2 1.13241 -0.00008 0.00116 -0.00049 0.00068 1.13308 D3 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D4 -1.06234 0.00003 0.00066 0.00137 0.00204 -1.06030 D5 -3.10656 -0.00003 0.00091 0.00044 0.00136 -3.10520 D6 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D7 1.06540 0.00005 0.00086 0.00172 0.00258 1.06798 D8 -0.97882 -0.00001 0.00111 0.00079 0.00190 -0.97692 D9 -3.09004 0.00007 0.00106 0.00207 0.00313 -3.08692 D10 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D11 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D12 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D13 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D14 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D15 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D16 -2.00704 0.00000 -0.00119 -0.00039 -0.00158 -2.00863 D17 1.11730 -0.00002 -0.00159 -0.00135 -0.00294 1.11436 D18 0.10674 0.00005 -0.00138 0.00087 -0.00051 0.10623 D19 -3.05210 0.00003 -0.00178 -0.00009 -0.00187 -3.05397 D20 2.17460 -0.00003 -0.00120 -0.00018 -0.00137 2.17323 D21 -0.98423 -0.00005 -0.00160 -0.00114 -0.00273 -0.98697 D22 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D23 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D24 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D25 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 D26 3.12701 -0.00001 -0.00054 -0.00002 -0.00056 3.12645 D27 -0.01535 -0.00012 -0.00105 -0.00270 -0.00375 -0.01911 D28 0.00333 0.00001 -0.00012 0.00098 0.00086 0.00418 D29 -3.13904 -0.00010 -0.00063 -0.00170 -0.00234 -3.14138 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006693 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.719137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549600 -0.548343 0.300436 2 1 0 -1.187156 -0.404233 1.168729 3 1 0 -1.165233 -0.430703 -0.583509 4 6 0 0.549600 0.548343 0.300436 5 1 0 1.165233 0.430703 -0.583509 6 1 0 1.187156 0.404233 1.168729 7 6 0 -0.053276 1.930893 0.338844 8 6 0 0.048265 2.820628 -0.625671 9 1 0 -0.614547 2.168294 1.226892 10 1 0 -0.411702 3.787863 -0.554896 11 1 0 0.599473 2.619623 -1.525963 12 6 0 0.053276 -1.930893 0.338844 13 6 0 -0.048265 -2.820628 -0.625671 14 1 0 0.411702 -3.787863 -0.554896 15 1 0 -0.599473 -2.619623 -1.525963 16 1 0 0.614547 -2.168294 1.226892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.083606 1.752574 0.000000 4 C 1.552727 2.162789 2.163456 0.000000 5 H 2.163456 3.049785 2.484570 1.083606 0.000000 6 H 2.162789 2.508182 3.049785 1.086820 1.752574 7 C 2.528720 2.725291 2.768451 1.508768 2.141511 8 C 3.544726 3.891769 3.470664 2.504454 2.638397 9 H 2.871002 2.636126 3.214901 2.199500 3.076425 10 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 H 3.833029 4.426863 3.647861 2.761960 2.449423 12 C 1.508768 2.134964 2.141511 2.528720 2.768451 13 C 2.504454 3.218059 2.638397 3.544726 3.470664 14 H 3.485712 4.120216 3.709187 4.421911 4.285432 15 H 2.761960 3.537610 2.449423 3.833029 3.647861 16 H 2.199500 2.522187 3.076425 2.871002 3.214901 6 7 8 9 10 6 H 0.000000 7 C 2.134964 0.000000 8 C 3.218059 1.316141 0.000000 9 H 2.522187 1.077039 2.072884 0.000000 10 H 4.120216 2.091788 1.073370 2.416386 0.000000 11 H 3.537610 2.092352 1.074597 3.042327 1.824893 12 C 2.725291 3.863256 4.848430 4.247111 5.806820 13 C 3.891769 4.848430 5.642082 5.351823 6.618856 14 H 4.598466 5.806820 6.618856 6.301092 7.620343 15 H 4.426863 4.948033 5.552154 5.522914 6.483371 16 H 2.636126 4.247111 5.351823 4.507401 6.301092 11 12 13 14 15 11 H 0.000000 12 C 4.948033 0.000000 13 C 5.552154 1.316141 0.000000 14 H 6.483371 2.091788 1.073370 0.000000 15 H 5.374678 2.092352 1.074597 1.824893 0.000000 16 H 5.522914 1.077039 2.072884 2.416386 3.042327 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 0.431269 -0.645560 -0.308571 2 1 0 1.084709 -0.629405 -1.176863 3 1 0 1.058017 -0.651055 0.575374 4 6 0 -0.431269 0.645560 -0.308571 5 1 0 -1.058017 0.651055 0.575374 6 1 0 -1.084709 0.629405 -1.176863 7 6 0 0.431269 1.882869 -0.346978 8 6 0 0.506356 2.775225 0.617537 9 1 0 1.028221 2.005475 -1.235026 10 1 0 1.147240 3.633352 0.546762 11 1 0 -0.073585 2.686331 1.517829 12 6 0 -0.431269 -1.882869 -0.346978 13 6 0 -0.506356 -2.775225 0.617537 14 1 0 -1.147240 -3.633352 0.546762 15 1 0 0.073585 -2.686331 1.517829 16 1 0 -1.028221 -2.005475 -1.235026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 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 213.2974691369 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: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\anti 1 c2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 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 0.000101937 0.000083800 0.000036094 2 1 -0.000046558 0.000030698 0.000010834 3 1 -0.000008618 0.000003313 0.000008960 4 6 -0.000101937 -0.000083800 0.000036094 5 1 0.000008618 -0.000003313 0.000008960 6 1 0.000046558 -0.000030698 0.000010834 7 6 -0.000067033 0.000019877 -0.000107912 8 6 0.000069186 0.000023247 0.000081600 9 1 0.000011102 -0.000005132 -0.000001372 10 1 -0.000012599 0.000008353 -0.000017977 11 1 -0.000039334 -0.000012924 -0.000010227 12 6 0.000067033 -0.000019877 -0.000107912 13 6 -0.000069186 -0.000023247 0.000081600 14 1 0.000012599 -0.000008353 -0.000017977 15 1 0.000039334 0.000012924 -0.000010227 16 1 -0.000011102 0.000005132 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107912 RMS 0.000047060 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 0.000024459 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=-1.00519680D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82810 0.18253 -0.00219 -0.00570 -0.00275 Iteration 1 RMS(Cart)= 0.00042464 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 6.55D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R2 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R3 2.93423 -0.00012 0.00016 -0.00060 -0.00043 2.93379 R4 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R5 2.04772 0.00000 -0.00002 0.00003 0.00001 2.04772 R6 2.05379 0.00004 -0.00001 0.00011 0.00010 2.05389 R7 2.85116 0.00004 0.00009 -0.00003 0.00006 2.85122 R8 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R9 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R10 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R11 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R12 2.48715 -0.00003 0.00004 -0.00011 -0.00008 2.48707 R13 2.03531 -0.00001 -0.00001 0.00000 -0.00001 2.03530 R14 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 1.87973 -0.00002 0.00003 -0.00023 -0.00020 1.87953 A2 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 A3 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A4 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A5 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A6 1.94372 -0.00001 0.00004 -0.00004 0.00000 1.94372 A7 1.90235 0.00000 -0.00013 0.00012 -0.00001 1.90234 A8 1.89825 0.00000 -0.00008 0.00019 0.00011 1.89836 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 1.92545 0.00000 -0.00005 -0.00005 -0.00009 1.92536 A12 1.91301 0.00003 0.00018 0.00000 0.00018 1.91319 A13 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A14 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A15 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A16 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A17 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A18 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 A19 2.17728 0.00004 0.00009 0.00004 0.00013 2.17741 A20 2.01662 -0.00003 -0.00002 -0.00009 -0.00011 2.01651 A21 2.08914 -0.00001 -0.00006 0.00006 -0.00001 2.08913 A22 2.12679 0.00002 0.00002 0.00004 0.00007 2.12686 A23 2.12597 -0.00001 -0.00001 -0.00003 -0.00004 2.12593 A24 2.03042 -0.00001 -0.00001 -0.00001 -0.00002 2.03040 D1 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D2 1.13308 0.00003 -0.00022 0.00016 -0.00006 1.13302 D3 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D4 -1.06030 -0.00001 -0.00038 -0.00005 -0.00043 -1.06073 D5 -3.10520 0.00001 -0.00030 0.00006 -0.00025 -3.10545 D6 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D7 1.06798 -0.00002 -0.00050 -0.00004 -0.00055 1.06744 D8 -0.97692 0.00000 -0.00042 0.00006 -0.00036 -0.97728 D9 -3.08692 -0.00003 -0.00062 -0.00004 -0.00066 -3.08758 D10 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D11 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D12 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D13 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D14 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D15 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D16 -2.00863 0.00000 -0.00067 -0.00019 -0.00086 -2.00949 D17 1.11436 0.00001 -0.00029 0.00012 -0.00018 1.11419 D18 0.10623 -0.00001 -0.00084 -0.00008 -0.00093 0.10530 D19 -3.05397 0.00001 -0.00046 0.00022 -0.00024 -3.05421 D20 2.17323 -0.00001 -0.00072 -0.00040 -0.00112 2.17211 D21 -0.98697 0.00000 -0.00033 -0.00010 -0.00044 -0.98740 D22 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D23 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D24 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D25 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 D26 3.12645 -0.00001 0.00027 -0.00034 -0.00007 3.12638 D27 -0.01911 0.00004 0.00084 0.00038 0.00121 -0.01789 D28 0.00418 -0.00002 -0.00013 -0.00065 -0.00078 0.00340 D29 -3.14138 0.00003 0.00044 0.00007 0.00050 -3.14087 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.688937D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5527 -DE/DX = -0.0001 ! ! R4 R(1,12) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,16) 1.077 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7614 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6073 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9966 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.32 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.367 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9966 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7614 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.367 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7007 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.32 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6073 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.7489 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5438 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6988 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8563 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.809 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3343 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7489 -DE/DX = 0.0 ! ! A20 A(1,12,16) 115.5438 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8563 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.809 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.915 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.9209 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.9732 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.7509 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.915 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 61.1909 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 61.1909 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -55.9732 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -176.8672 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 124.5169 -DE/DX = 0.0 ! ! D11 D(2,1,12,16) -56.549 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 6.0863 -DE/DX = 0.0 ! ! D13 D(3,1,12,16) -174.9796 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -115.0858 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 63.8484 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -115.0858 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 63.8484 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 6.0863 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -174.9796 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 124.5169 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -56.549 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1325 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.0947 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2396 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9876 -DE/DX = 0.0 ! ! D26 D(1,12,13,14) 179.1325 -DE/DX = 0.0 ! ! D27 D(1,12,13,15) -1.0947 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.2396 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549600 -0.548343 0.300436 2 1 0 -1.187156 -0.404233 1.168729 3 1 0 -1.165233 -0.430703 -0.583509 4 6 0 0.549600 0.548343 0.300436 5 1 0 1.165233 0.430703 -0.583509 6 1 0 1.187156 0.404233 1.168729 7 6 0 -0.053276 1.930893 0.338844 8 6 0 0.048265 2.820628 -0.625671 9 1 0 -0.614547 2.168294 1.226892 10 1 0 -0.411702 3.787863 -0.554896 11 1 0 0.599473 2.619623 -1.525963 12 6 0 0.053276 -1.930893 0.338844 13 6 0 -0.048265 -2.820628 -0.625671 14 1 0 0.411702 -3.787863 -0.554896 15 1 0 -0.599473 -2.619623 -1.525963 16 1 0 0.614547 -2.168294 1.226892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086820 0.000000 3 H 1.083606 1.752574 0.000000 4 C 1.552727 2.162789 2.163456 0.000000 5 H 2.163456 3.049785 2.484570 1.083606 0.000000 6 H 2.162789 2.508182 3.049785 1.086820 1.752574 7 C 2.528720 2.725291 2.768451 1.508768 2.141511 8 C 3.544726 3.891769 3.470664 2.504454 2.638397 9 H 2.871002 2.636126 3.214901 2.199500 3.076425 10 H 4.421911 4.598466 4.285432 3.485712 3.709187 11 H 3.833029 4.426863 3.647861 2.761960 2.449423 12 C 1.508768 2.134964 2.141511 2.528720 2.768451 13 C 2.504454 3.218059 2.638397 3.544726 3.470664 14 H 3.485712 4.120216 3.709187 4.421911 4.285432 15 H 2.761960 3.537610 2.449423 3.833029 3.647861 16 H 2.199500 2.522187 3.076425 2.871002 3.214901 6 7 8 9 10 6 H 0.000000 7 C 2.134964 0.000000 8 C 3.218059 1.316141 0.000000 9 H 2.522187 1.077039 2.072884 0.000000 10 H 4.120216 2.091788 1.073370 2.416386 0.000000 11 H 3.537610 2.092352 1.074597 3.042327 1.824893 12 C 2.725291 3.863256 4.848430 4.247111 5.806820 13 C 3.891769 4.848430 5.642082 5.351823 6.618856 14 H 4.598466 5.806820 6.618856 6.301092 7.620343 15 H 4.426863 4.948033 5.552154 5.522914 6.483371 16 H 2.636126 4.247111 5.351823 4.507401 6.301092 11 12 13 14 15 11 H 0.000000 12 C 4.948033 0.000000 13 C 5.552154 1.316141 0.000000 14 H 6.483371 2.091788 1.073370 0.000000 15 H 5.374678 2.092352 1.074597 1.824893 0.000000 16 H 5.522914 1.077039 2.072884 2.416386 3.042327 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 0.431269 -0.645560 -0.308571 2 1 0 1.084709 -0.629405 -1.176863 3 1 0 1.058017 -0.651055 0.575374 4 6 0 -0.431269 0.645560 -0.308571 5 1 0 -1.058017 0.651055 0.575374 6 1 0 -1.084709 0.629405 -1.176863 7 6 0 0.431269 1.882869 -0.346978 8 6 0 0.506356 2.775225 0.617537 9 1 0 1.028221 2.005475 -1.235026 10 1 0 1.147240 3.633352 0.546762 11 1 0 -0.073585 2.686331 1.517829 12 6 0 -0.431269 -1.882869 -0.346978 13 6 0 -0.506356 -2.775225 0.617537 14 1 0 -1.147240 -3.633352 0.546762 15 1 0 0.073585 -2.686331 1.517829 16 1 0 -1.028221 -2.005475 -1.235026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120092 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 5.464790 0.385486 0.389217 0.233800 -0.042642 -0.050081 2 H 0.385486 0.512178 -0.022494 -0.050081 0.003072 -0.000959 3 H 0.389217 -0.022494 0.487981 -0.042642 -0.001118 0.003072 4 C 0.233800 -0.050081 -0.042642 5.464790 0.389217 0.385486 5 H -0.042642 0.003072 -0.001118 0.389217 0.487981 -0.022494 6 H -0.050081 -0.000959 0.003072 0.385486 -0.022494 0.512178 7 C -0.081837 0.000341 0.000416 0.272528 -0.047366 -0.048143 8 C 0.000816 0.000193 0.000845 -0.079812 0.001733 0.000972 9 H -0.000070 0.001576 0.000190 -0.040283 0.002133 -0.000489 10 H -0.000068 0.000000 -0.000009 0.002632 0.000057 -0.000062 11 H 0.000054 0.000004 0.000054 -0.001869 0.002199 0.000058 12 C 0.272528 -0.048143 -0.047366 -0.081837 0.000416 0.000341 13 C -0.079812 0.000972 0.001733 0.000816 0.000845 0.000193 14 H 0.002632 -0.000062 0.000057 -0.000068 -0.000009 0.000000 15 H -0.001869 0.000058 0.002199 0.000054 0.000054 0.000004 16 H -0.040283 -0.000489 0.002133 -0.000070 0.000190 0.001576 7 8 9 10 11 12 1 C -0.081837 0.000816 -0.000070 -0.000068 0.000054 0.272528 2 H 0.000341 0.000193 0.001576 0.000000 0.000004 -0.048143 3 H 0.000416 0.000845 0.000190 -0.000009 0.000054 -0.047366 4 C 0.272528 -0.079812 -0.040283 0.002632 -0.001869 -0.081837 5 H -0.047366 0.001733 0.002133 0.000057 0.002199 0.000416 6 H -0.048143 0.000972 -0.000489 -0.000062 0.000058 0.000341 7 C 5.269596 0.545254 0.397897 -0.051333 -0.054727 0.004569 8 C 0.545254 5.194416 -0.040744 0.396083 0.399771 -0.000035 9 H 0.397897 -0.040744 0.460041 -0.002132 0.002313 -0.000063 10 H -0.051333 0.396083 -0.002132 0.466471 -0.021610 0.000001 11 H -0.054727 0.399771 0.002313 -0.021610 0.468190 -0.000002 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 5.269596 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545254 14 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051333 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054727 16 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397897 13 14 15 16 1 C -0.079812 0.002632 -0.001869 -0.040283 2 H 0.000972 -0.000062 0.000058 -0.000489 3 H 0.001733 0.000057 0.002199 0.002133 4 C 0.000816 -0.000068 0.000054 -0.000070 5 H 0.000845 -0.000009 0.000054 0.000190 6 H 0.000193 0.000000 0.000004 0.001576 7 C -0.000035 0.000001 -0.000002 -0.000063 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545254 -0.051333 -0.054727 0.397897 13 C 5.194416 0.396083 0.399771 -0.040744 14 H 0.396083 0.466471 -0.021610 -0.002132 15 H 0.399771 -0.021610 0.468190 0.002313 16 H -0.040744 -0.002132 0.002313 0.460041 Mulliken charges: 1 1 C -0.452661 2 H 0.218351 3 H 0.225730 4 C -0.452661 5 H 0.225730 6 H 0.218351 7 C -0.207093 8 C -0.419491 9 H 0.219629 10 H 0.209971 11 H 0.205564 12 C -0.207093 13 C -0.419491 14 H 0.209971 15 H 0.205564 16 H 0.219629 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008580 4 C -0.008580 7 C 0.012536 8 C -0.003956 12 C 0.012536 13 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= -40.0016 YY= -39.8988 ZZ= -37.1284 XY= 2.0149 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9920 YY= -0.8892 ZZ= 1.8812 XY= 2.0149 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= -2.3106 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3872 XYZ= -3.7309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.0191 YYYY= -989.5140 ZZZZ= -120.6590 XXXY= -82.6044 XXXZ= 0.0000 YYYX= -33.9682 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -181.9875 XXZZ= -39.1698 YYZZ= -179.7064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4558 N-N= 2.132974691369D+02 E-N=-9.647756494171D+02 KE= 2.312827645071D+02 Symmetry A KE= 1.169393145827D+02 Symmetry B KE= 1.143434499244D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RHF|3-21G|C6H10|YHL211|12-Mar-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0. 549600106,-0.5483427958,0.3004363355|H,-1.1871561632,-0.4042333778,1.1 687286775|H,-1.1652328221,-0.430702711,-0.5835087466|C,0.549600106,0.5 483427968,0.3004363336|H,1.1652328221,0.430702709,-0.5835087482|H,1.18 71561632,0.4042333819,1.1687286761|C,-0.0532758572,1.9308933646,0.3388 440291|C,0.0482651957,2.8206279597,-0.6256711935|H,-0.6145467309,2.168 2940472,1.2268917238|H,-0.4117019552,3.7878634312,-0.5548961582|H,0.59 94734136,2.6196225226,-1.5259632786|C,0.0532758572,-1.9308933634,0.338 8440359|C,-0.0482651957,-2.8206279619,-0.6256711836|H,0.4117019552,-3. 7878634331,-0.5548961449|H,-0.5994734136,-2.6196225279,-1.5259632693|H ,0.6145467309,-2.1682940429,1.2268917315||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6926022|RMSD=3.366e-009|RMSF=4.706e-005|Dipole=0.,0.,0. 0797591|Quadrupole=-1.3112434,-0.0873521,1.3985955,-1.3678694,0.,0.|PG =C02 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:21:30 2014.