Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6228. 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\gauche 2.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 0.14942 0.75536 -1.01248 H -0.27619 1.20313 -1.88614 H 1.20826 0.9095 -1.01248 C -0.14942 -0.75536 -1.01248 H -1.20826 -0.9095 -1.01248 H 0.27619 -1.20313 -1.88614 C -0.46314 1.39981 0.24492 C 0.11801 2.49194 0.79818 H -1.34759 0.98529 0.68175 H 1.00246 2.90646 0.36135 H -0.3076 2.9397 1.67183 C 0.46314 -1.39981 0.24492 C -0.11801 -2.49194 0.79818 H 1.34759 -0.98529 0.68175 H 0.3076 -2.9397 1.67183 H -1.00246 -2.90646 0.36135 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(1,7) 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(4,12) 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(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 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(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 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(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -179.9999 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -179.9999 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 0.0001 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 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 0.149416 0.755364 -1.012484 2 1 0 -0.276189 1.203129 -1.886135 3 1 0 1.208257 0.909496 -1.012484 4 6 0 -0.149416 -0.755364 -1.012484 5 1 0 -1.208257 -0.909496 -1.012484 6 1 0 0.276189 -1.203129 -1.886135 7 6 0 -0.463137 1.399811 0.244921 8 6 0 0.118009 2.491938 0.798179 9 1 0 -1.347588 0.985285 0.681746 10 1 0 1.002458 2.906465 0.361352 11 1 0 -0.307596 2.939702 1.671831 12 6 0 0.463137 -1.399811 0.244921 13 6 0 -0.118009 -2.491938 0.798179 14 1 0 1.347588 -0.985285 0.681746 15 1 0 0.307596 -2.939702 1.671831 16 1 0 -1.002458 -2.906465 0.361352 --------------------------------------------------------------------- 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 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 3.003658 2.640315 3.727598 4.075197 9 H 2.272510 2.790944 3.067328 2.708485 2.545590 10 H 2.691159 3.096367 2.432625 4.077159 4.619116 11 H 3.490808 3.959267 3.691218 4.569910 4.778395 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 C 3.727598 4.569911 4.075197 2.509019 2.640315 14 H 2.708485 3.744306 2.545590 2.272510 3.067328 15 H 4.569910 5.492083 4.778395 3.490808 3.691218 16 H 4.077159 4.739981 4.619116 2.691159 2.432625 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 4.569911 1.355200 0.000000 9 H 3.744306 1.070000 2.105120 0.000000 10 H 4.739981 2.105120 1.070000 3.052261 0.000000 11 H 5.492083 2.105120 1.070000 2.425200 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.341478 13 C 3.003658 3.946000 4.989461 3.690054 5.530733 14 H 2.790944 3.026256 3.690054 3.338730 3.920138 15 H 3.959267 4.632653 5.504718 4.373263 6.031405 16 H 3.096367 4.341478 5.530733 3.920138 6.148970 11 12 13 14 15 11 H 0.000000 12 C 4.632653 0.000000 13 C 5.504718 1.355200 0.000000 14 H 4.373263 1.070000 2.105120 0.000000 15 H 5.911502 2.105120 1.070000 2.425200 0.000000 16 H 6.031405 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086915 0.765079 1.012484 2 1 0 0.374004 1.176402 1.886135 3 1 0 -1.129533 1.005595 1.012484 4 6 0 0.086915 -0.765079 1.012484 5 1 0 1.129533 -1.005595 1.012484 6 1 0 -0.374004 -1.176402 1.886135 7 6 0 0.576464 1.357076 -0.244921 8 6 0 0.086915 2.493216 -0.798179 9 1 0 1.423908 0.871358 -0.681746 10 1 0 -0.760527 2.978935 -0.361352 11 1 0 0.547834 2.904538 -1.671831 12 6 0 -0.576464 -1.357076 -0.244921 13 6 0 -0.086915 -2.493216 -0.798179 14 1 0 -1.423908 -0.871358 -0.681746 15 1 0 -0.547834 -2.904538 -1.671831 16 1 0 0.760527 -2.978935 -0.361352 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844323 1.9018216 1.6398817 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 216.5363473033 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= 6.32D-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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.681054116 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448517 0.387871 0.392358 0.248842 -0.042700 -0.043007 2 H 0.387871 0.490635 -0.021926 -0.043007 -0.001566 -0.001397 3 H 0.392358 -0.021926 0.491849 -0.042700 0.003142 -0.001566 4 C 0.248842 -0.043007 -0.042700 5.448517 0.392358 0.387871 5 H -0.042700 -0.001566 0.003142 0.392358 0.491849 -0.021926 6 H -0.043007 -0.001397 -0.001566 0.387871 -0.021926 0.490635 7 C 0.271019 -0.045940 -0.047461 -0.089622 -0.001593 0.004053 8 C -0.084850 -0.001130 -0.000016 0.002635 0.000017 -0.000063 9 H -0.032816 0.001068 0.001710 -0.002712 0.001734 0.000056 10 H -0.001497 0.000268 0.001653 0.000017 0.000002 0.000001 11 H 0.002624 -0.000059 0.000058 -0.000076 0.000001 0.000000 12 C -0.089622 0.004053 -0.001593 0.271019 -0.047461 -0.045940 13 C 0.002635 -0.000063 0.000017 -0.084850 -0.000016 -0.001130 14 H -0.002712 0.000056 0.001734 -0.032816 0.001710 0.001068 15 H -0.000076 0.000000 0.000001 0.002624 0.000058 -0.000059 16 H 0.000017 0.000001 0.000002 -0.001497 0.001653 0.000268 7 8 9 10 11 12 1 C 0.271019 -0.084850 -0.032816 -0.001497 0.002624 -0.089622 2 H -0.045940 -0.001130 0.001068 0.000268 -0.000059 0.004053 3 H -0.047461 -0.000016 0.001710 0.001653 0.000058 -0.001593 4 C -0.089622 0.002635 -0.002712 0.000017 -0.000076 0.271019 5 H -0.001593 0.000017 0.001734 0.000002 0.000001 -0.047461 6 H 0.004053 -0.000063 0.000056 0.000001 0.000000 -0.045940 7 C 5.293341 0.539290 0.397593 -0.054481 -0.050820 -0.001670 8 C 0.539290 5.215629 -0.038003 0.400176 0.394075 -0.000078 9 H 0.397593 -0.038003 0.438812 0.001952 -0.001277 0.001431 10 H -0.054481 0.400176 0.001952 0.465351 -0.019006 -0.000001 11 H -0.050820 0.394075 -0.001277 -0.019006 0.464389 -0.000002 12 C -0.001670 -0.000078 0.001431 -0.000001 -0.000002 5.293341 13 C -0.000078 -0.000010 0.000237 0.000000 0.000000 0.539290 14 H 0.001431 0.000237 0.000145 0.000011 0.000003 0.397593 15 H -0.000002 0.000000 0.000003 0.000000 0.000000 -0.050820 16 H -0.000001 0.000000 0.000011 0.000000 0.000000 -0.054481 13 14 15 16 1 C 0.002635 -0.002712 -0.000076 0.000017 2 H -0.000063 0.000056 0.000000 0.000001 3 H 0.000017 0.001734 0.000001 0.000002 4 C -0.084850 -0.032816 0.002624 -0.001497 5 H -0.000016 0.001710 0.000058 0.001653 6 H -0.001130 0.001068 -0.000059 0.000268 7 C -0.000078 0.001431 -0.000002 -0.000001 8 C -0.000010 0.000237 0.000000 0.000000 9 H 0.000237 0.000145 0.000003 0.000011 10 H 0.000000 0.000011 0.000000 0.000000 11 H 0.000000 0.000003 0.000000 0.000000 12 C 0.539290 0.397593 -0.050820 -0.054481 13 C 5.215629 -0.038003 0.394075 0.400176 14 H -0.038003 0.438812 -0.001277 0.001952 15 H 0.394075 -0.001277 0.464389 -0.019006 16 H 0.400176 0.001952 -0.019006 0.465351 Mulliken charges: 1 1 C -0.456601 2 H 0.231134 3 H 0.222738 4 C -0.456601 5 H 0.222738 6 H 0.231134 7 C -0.215060 8 C -0.427910 9 H 0.230057 10 H 0.205554 11 H 0.210089 12 C -0.215060 13 C -0.427910 14 H 0.230057 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002729 4 C -0.002729 7 C 0.014996 8 C -0.012267 12 C 0.014996 13 C -0.012267 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3808 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1700 YY= -40.2411 ZZ= -38.5568 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8193 YY= -1.2518 ZZ= 0.4325 XY= -2.1835 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7298 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8207 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.8850 XYZ= -3.7458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.1271 YYYY= -778.0618 ZZZZ= -212.3062 XXXY= -34.8864 XXXZ= 0.0000 YYYX= -56.7025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.6575 XXZZ= -50.6084 YYZZ= -152.9302 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.0893 N-N= 2.165363473033D+02 E-N=-9.711865217115D+02 KE= 2.311233402169D+02 Symmetry A KE= 1.166614044784D+02 Symmetry B KE= 1.144619357385D+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 -0.022765039 -0.007650864 0.019914796 2 1 -0.002970864 0.005616904 -0.009614923 3 1 0.008755948 0.003705083 -0.001404323 4 6 0.022765039 0.007650864 0.019914795 5 1 -0.008755948 -0.003705083 -0.001404323 6 1 0.002970864 -0.005616904 -0.009614923 7 6 0.038813081 0.044790438 0.005302515 8 6 -0.028444095 -0.043512008 -0.016042392 9 1 -0.002399156 -0.003597354 -0.002439218 10 1 0.002361237 0.003853238 0.002937036 11 1 0.002709826 0.004893847 0.001346509 12 6 -0.038813081 -0.044790438 0.005302516 13 6 0.028444095 0.043512008 -0.016042393 14 1 0.002399156 0.003597354 -0.002439218 15 1 -0.002709826 -0.004893847 0.001346510 16 1 -0.002361237 -0.003853238 0.002937036 ------------------------------------------------------------------- Cartesian Forces: Max 0.044790438 RMS 0.018011394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042839833 RMS 0.009034559 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=-1.46810635D-02 EMin= 2.36824009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702797 RMS(Int)= 0.00152983 Iteration 2 RMS(Cart)= 0.00178659 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R3 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R4 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R5 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R6 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R8 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R9 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R10 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R11 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R12 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R13 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A2 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A3 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A4 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A5 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A6 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A7 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A8 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A12 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A13 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A14 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A15 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A16 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A17 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A18 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A19 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A20 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D2 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D3 -3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D4 -3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D5 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D6 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D7 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D8 -3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D9 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D10 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D11 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D12 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D13 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D14 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D15 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D16 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D17 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D18 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D19 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D20 -1.57080 0.00143 0.00000 -0.01252 -0.01265 -1.58345 D21 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D22 0.00000 -0.00072 0.00000 -0.01841 -0.01845 -0.01845 D23 -3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D24 -3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 D25 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D26 -3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01841 -0.01845 -0.01845 D28 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D29 -3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.132184 0.001800 NO RMS Displacement 0.047183 0.001200 NO Predicted change in Energy=-7.838549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143556 0.762948 -0.995414 2 1 0 -0.278177 1.211458 -1.889523 3 1 0 1.213452 0.927718 -1.007629 4 6 0 -0.143556 -0.762948 -0.995414 5 1 0 -1.213452 -0.927718 -1.007629 6 1 0 0.278177 -1.211458 -1.889523 7 6 0 -0.440897 1.455914 0.228130 8 6 0 0.103596 2.505804 0.801353 9 1 0 -1.351729 1.049033 0.623999 10 1 0 1.020102 2.923606 0.431301 11 1 0 -0.349347 2.972271 1.654708 12 6 0 0.440897 -1.455914 0.228130 13 6 0 -0.103596 -2.505804 0.801353 14 1 0 1.351729 -1.049033 0.623999 15 1 0 0.349347 -2.972271 1.654708 16 1 0 -1.020102 -2.923606 0.431301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085565 0.000000 3 H 1.082578 1.755905 0.000000 4 C 1.552672 2.171597 2.167942 0.000000 5 H 2.167942 2.495706 3.054915 1.082578 0.000000 6 H 2.171597 2.485970 2.495706 1.085565 1.755905 7 C 1.522776 2.137918 2.131423 2.551239 2.793858 8 C 2.503501 3.010299 2.644722 3.738207 4.098305 9 H 2.222660 2.738009 3.042545 2.713937 2.566881 10 H 2.733549 3.162784 2.468091 4.120715 4.678887 11 H 3.485285 3.958170 3.702780 4.584469 4.800483 12 C 2.551239 3.480861 2.793858 1.522776 2.131423 13 C 3.738207 4.592312 4.098305 2.503501 2.644722 14 H 2.713937 3.752893 2.566881 2.222660 3.042545 15 H 4.584469 5.518963 4.800483 3.485285 3.702780 16 H 4.120715 4.799524 4.678887 2.733549 2.468091 6 7 8 9 10 6 H 0.000000 7 C 3.480861 0.000000 8 C 4.592312 1.314278 0.000000 9 H 3.752893 1.073256 2.066786 0.000000 10 H 4.799524 2.080845 1.073071 3.029313 0.000000 11 H 5.518963 2.083950 1.072830 2.401244 1.836977 12 C 2.137918 3.042418 4.017159 3.105637 4.422324 13 C 3.010299 4.017159 5.015888 3.771757 5.556809 14 H 2.738009 3.105637 3.771757 3.422070 3.991112 15 H 3.958170 4.718944 5.549586 4.486302 6.058713 16 H 3.162784 4.422324 5.556809 3.991112 6.192925 11 12 13 14 15 11 H 0.000000 12 C 4.718944 0.000000 13 C 5.549586 1.314278 0.000000 14 H 4.486302 1.073256 2.066786 0.000000 15 H 5.985462 2.083950 1.072830 2.401244 0.000000 16 H 6.058713 2.080845 1.073071 3.029313 1.836977 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 -0.085625 0.771600 0.996165 2 1 0 0.368723 1.187036 1.890274 3 1 0 -1.140053 1.016566 1.008380 4 6 0 0.085625 -0.771600 0.996165 5 1 0 1.140053 -1.016566 1.008380 6 1 0 -0.368723 -1.187036 1.890274 7 6 0 0.549412 1.418528 -0.227379 8 6 0 0.085625 2.506482 -0.800602 9 1 0 1.426974 0.944133 -0.623248 10 1 0 -0.796772 2.992196 -0.430550 11 1 0 0.572448 2.937472 -1.653957 12 6 0 -0.549412 -1.418528 -0.227379 13 6 0 -0.085625 -2.506482 -0.800602 14 1 0 -1.426974 -0.944133 -0.623248 15 1 0 -0.572448 -2.937472 -1.653957 16 1 0 0.796772 -2.992196 -0.430550 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314493 1.8576373 1.6099482 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 216.6049783360 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= 6.06D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003789 Ang= -0.43 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.689005756 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.004434238 -0.003152842 0.006287571 2 1 0.000160449 -0.001419250 -0.001093341 3 1 0.001441385 0.000430663 -0.002582815 4 6 0.004434238 0.003152842 0.006287571 5 1 -0.001441385 -0.000430663 -0.002582815 6 1 -0.000160449 0.001419250 -0.001093341 7 6 0.002631302 -0.002690359 -0.004154289 8 6 -0.000827882 -0.001325496 0.000929129 9 1 -0.002313837 -0.001271806 -0.001176160 10 1 0.001079705 0.002455225 0.001771810 11 1 0.001514086 0.001725544 0.000018095 12 6 -0.002631302 0.002690359 -0.004154289 13 6 0.000827882 0.001325496 0.000929129 14 1 0.002313837 0.001271806 -0.001176160 15 1 -0.001514086 -0.001725544 0.000018095 16 1 -0.001079705 -0.002455225 0.001771810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006287571 RMS 0.002415139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005296317 RMS 0.001755606 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= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8068D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129849D-03 EMin= 2.34642390D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443684 RMS(Int)= 0.00534166 Iteration 2 RMS(Cart)= 0.00742553 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 ClnCor: largest displacement from symmetrization is 6.37D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R2 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R3 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R4 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R5 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R6 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R7 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R8 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R9 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R10 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R11 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R12 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R13 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A2 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A3 1.90146 0.00119 -0.00060 0.00729 0.00664 1.90810 A4 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A5 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A6 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A7 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A8 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A12 1.90146 0.00119 -0.00060 0.00729 0.00664 1.90810 A13 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A14 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A15 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A16 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A17 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A18 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A19 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A20 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D2 1.01534 -0.00099 -0.00207 -0.01519 -0.01724 0.99810 D3 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D4 -3.11766 0.00166 0.00155 0.02794 0.02945 -3.08821 D5 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D6 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D7 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D8 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D9 -1.04241 -0.00070 0.00031 -0.02047 -0.02014 -1.06255 D10 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D11 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D12 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D13 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D14 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D15 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D16 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D17 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D18 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D19 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D20 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D21 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D22 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D23 3.12629 -0.00029 -0.00099 -0.01254 -0.01358 3.11272 D24 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 D25 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D26 3.12629 -0.00029 -0.00099 -0.01254 -0.01358 3.11272 D27 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D28 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D29 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.354067 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130384 0.760611 -1.023728 2 1 0 -0.296333 1.187920 -1.927792 3 1 0 1.200401 0.943395 -1.051057 4 6 0 -0.130384 -0.760611 -1.023728 5 1 0 -1.200401 -0.943395 -1.051057 6 1 0 0.296333 -1.187920 -1.927792 7 6 0 -0.474428 1.441793 0.186571 8 6 0 0.098231 2.410480 0.867389 9 1 0 -1.451230 1.091809 0.473370 10 1 0 1.077232 2.778937 0.618665 11 1 0 -0.386571 2.877099 1.703506 12 6 0 0.474428 -1.441793 0.186571 13 6 0 -0.098231 -2.410480 0.867389 14 1 0 1.451230 -1.091809 0.473370 15 1 0 0.386571 -2.877099 1.703506 16 1 0 -1.077232 -2.778937 0.618665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087204 0.000000 3 H 1.085861 1.751762 0.000000 4 C 1.543411 2.154447 2.162262 0.000000 5 H 2.162262 2.475582 3.053495 1.085861 0.000000 6 H 2.154447 2.448645 2.475582 1.087204 1.751762 7 C 1.514803 2.136984 2.141303 2.536488 2.783502 8 C 2.509865 3.076259 2.654723 3.699244 4.076194 9 H 2.202839 2.666197 3.062198 2.723490 2.555162 10 H 2.769045 3.301887 2.484422 4.084629 4.672402 11 H 3.490640 4.005970 3.720929 4.553720 4.779761 12 C 2.536488 3.461212 2.783502 1.514803 2.141303 13 C 3.699244 4.560785 4.076194 2.509865 2.654723 14 H 2.723490 3.743891 2.555162 2.202839 3.062198 15 H 4.553720 5.493365 4.779761 3.490640 3.720929 16 H 4.084629 4.778095 4.672402 2.769045 2.484422 6 7 8 9 10 6 H 0.000000 7 C 3.461212 0.000000 8 C 4.560785 1.315221 0.000000 9 H 3.743891 1.076515 2.072431 0.000000 10 H 4.778095 2.093396 1.075206 3.043128 0.000000 11 H 5.493365 2.090195 1.073246 2.415365 1.824619 12 C 2.136984 3.035687 3.930018 3.195239 4.285398 13 C 3.076259 3.930018 4.824960 3.775167 5.326689 14 H 2.666197 3.195239 3.775167 3.632144 3.891486 15 H 4.005970 4.657814 5.361037 4.543454 5.800399 16 H 3.301887 4.285398 5.326689 3.891486 5.960845 11 12 13 14 15 11 H 0.000000 12 C 4.657814 0.000000 13 C 5.361037 1.315221 0.000000 14 H 4.543454 1.076515 2.072431 0.000000 15 H 5.805905 2.090195 1.073246 2.415365 0.000000 16 H 5.800399 2.093396 1.075206 3.043128 1.824619 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 -0.075354 0.768018 1.023645 2 1 0 0.380986 1.163536 1.927709 3 1 0 -1.129457 1.027270 1.050974 4 6 0 0.075354 -0.768018 1.023645 5 1 0 1.129457 -1.027270 1.050974 6 1 0 -0.380986 -1.163536 1.927709 7 6 0 0.576875 1.403946 -0.186654 8 6 0 0.075354 2.411303 -0.867472 9 1 0 1.525982 0.984630 -0.473454 10 1 0 -0.874619 2.849203 -0.618748 11 1 0 0.592454 2.841854 -1.703589 12 6 0 -0.576875 -1.403946 -0.186654 13 6 0 -0.075354 -2.411303 -0.867472 14 1 0 -1.525982 -0.984630 -0.473454 15 1 0 -0.592454 -2.841854 -1.703589 16 1 0 0.874619 -2.849203 -0.618748 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913650 1.9548542 1.6650679 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 217.3375732401 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= 6.14D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000448 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.690662102 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 0.000372493 0.001251317 0.001843874 2 1 -0.000245982 -0.000151082 0.000327753 3 1 -0.000601019 0.000686318 -0.000445740 4 6 -0.000372493 -0.001251317 0.001843874 5 1 0.000601019 -0.000686318 -0.000445740 6 1 0.000245982 0.000151082 0.000327753 7 6 -0.000062449 -0.000988422 -0.002385066 8 6 0.000899436 0.000257525 0.000911687 9 1 -0.000319223 0.000645404 -0.000462656 10 1 -0.000330570 -0.000032374 -0.000054048 11 1 0.000139921 -0.000214823 0.000264197 12 6 0.000062449 0.000988422 -0.002385066 13 6 -0.000899436 -0.000257525 0.000911687 14 1 0.000319223 -0.000645404 -0.000462656 15 1 -0.000139921 0.000214823 0.000264197 16 1 0.000330570 0.000032374 -0.000054048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385066 RMS 0.000808375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001659161 RMS 0.000466580 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= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43014324D-04 EMin= 1.59253347D-03 Quartic linear search produced a step of 0.57722. Iteration 1 RMS(Cart)= 0.15727906 RMS(Int)= 0.01147045 Iteration 2 RMS(Cart)= 0.02181076 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022452 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 ClnCor: largest displacement from symmetrization is 8.58D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R2 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R3 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R4 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R5 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R6 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R7 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R8 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R9 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R10 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R11 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R12 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R13 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A2 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A3 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A4 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A5 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A6 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A7 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A8 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A12 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A13 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A14 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A15 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A16 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A17 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A18 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A19 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A20 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D2 0.99810 0.00016 -0.00995 0.00615 -0.00378 0.99432 D3 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D4 -3.08821 -0.00002 0.01700 -0.00893 0.00805 -3.08017 D5 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D6 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D7 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D8 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D9 -1.06255 -0.00016 -0.01162 0.00035 -0.01127 -1.07382 D10 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D11 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D12 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D13 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D14 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D15 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D16 2.44784 -0.00060 -0.07698 -0.14395 -0.22091 2.22693 D17 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D18 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D19 -2.83531 -0.00061 -0.09091 -0.12026 -0.21118 -3.04649 D20 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D21 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D22 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D23 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D24 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 D25 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D26 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D27 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D28 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D29 3.12892 0.00002 0.00015 -0.00478 -0.00462 3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.526413 0.001800 NO RMS Displacement 0.173893 0.001200 NO Predicted change in Energy=-1.014898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103573 0.765424 -1.073752 2 1 0 -0.336656 1.176347 -1.979275 3 1 0 1.165656 0.990280 -1.105160 4 6 0 -0.103573 -0.765424 -1.073752 5 1 0 -1.165656 -0.990280 -1.105160 6 1 0 0.336656 -1.176347 -1.979275 7 6 0 -0.528787 1.422623 0.127078 8 6 0 0.084603 2.240648 0.955466 9 1 0 -1.565331 1.176582 0.287759 10 1 0 1.121731 2.500371 0.841085 11 1 0 -0.418801 2.683757 1.793724 12 6 0 0.528787 -1.422623 0.127078 13 6 0 -0.084603 -2.240648 0.955466 14 1 0 1.565331 -1.176582 0.287759 15 1 0 0.418801 -2.683757 1.793724 16 1 0 -1.121731 -2.500371 0.841085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087489 0.000000 3 H 1.086079 1.748038 0.000000 4 C 1.544799 2.155174 2.166662 0.000000 5 H 2.166662 2.479031 3.059025 1.086079 0.000000 6 H 2.155174 2.447145 2.479031 1.087489 1.748038 7 C 1.507907 2.129387 2.139268 2.531867 2.783185 8 C 2.508859 3.150063 2.641642 3.631749 4.030909 9 H 2.192717 2.578582 3.071355 2.786008 2.606772 10 H 2.777280 3.440110 2.463772 3.979118 4.604851 11 H 3.489311 4.063810 3.712397 4.496513 4.739185 12 C 2.531867 3.455483 2.783185 1.507907 2.139268 13 C 3.631749 4.511329 4.030909 2.508859 2.641642 14 H 2.786008 3.780645 2.606772 2.192717 3.071355 15 H 4.496513 5.450379 4.739185 3.489311 3.712397 16 H 3.979118 4.699896 4.604851 2.777280 2.463772 6 7 8 9 10 6 H 0.000000 7 C 3.455483 0.000000 8 C 4.511329 1.315918 0.000000 9 H 3.780645 1.077395 2.073729 0.000000 10 H 4.699896 2.096557 1.075254 3.046126 0.000000 11 H 5.450379 2.092908 1.073516 2.419511 1.820546 12 C 2.129387 3.035439 3.781942 3.341709 4.031287 13 C 3.150063 3.781942 4.484489 3.783629 4.893422 14 H 2.578582 3.341709 3.783629 3.916431 3.744721 15 H 4.063810 4.531886 5.006408 4.594228 5.317594 16 H 3.440110 4.031287 4.893422 3.744721 5.480925 11 12 13 14 15 11 H 0.000000 12 C 4.531886 0.000000 13 C 5.006408 1.315918 0.000000 14 H 4.594228 1.077395 2.073729 0.000000 15 H 5.432474 2.092908 1.073516 2.419511 0.000000 16 H 5.317594 2.096557 1.075254 3.046126 1.820546 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 -0.113406 0.764029 1.069008 2 1 0 0.321503 1.180579 1.974531 3 1 0 -1.178292 0.975211 1.100416 4 6 0 0.113406 -0.764029 1.069008 5 1 0 1.178292 -0.975211 1.100416 6 1 0 -0.321503 -1.180579 1.974531 7 6 0 0.510452 1.429305 -0.131822 8 6 0 -0.113406 2.239375 -0.960210 9 1 0 1.550074 1.196612 -0.292504 10 1 0 -1.153787 2.485741 -0.845829 11 1 0 0.384260 2.688920 -1.798468 12 6 0 -0.510452 -1.429305 -0.131822 13 6 0 0.113406 -2.239375 -0.960210 14 1 0 -1.550074 -1.196612 -0.292504 15 1 0 -0.384260 -2.688920 -1.798468 16 1 0 1.153787 -2.485741 -0.845829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901498 2.1438243 1.7624680 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 218.5893476181 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= 6.18D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.000000 0.000000 -0.038081 Ang= -4.36 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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) = -231.691550116 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.001872093 0.002779691 -0.000954152 2 1 -0.000289771 -0.000555211 0.000101029 3 1 -0.000531082 -0.000164226 0.000540823 4 6 -0.001872093 -0.002779691 -0.000954152 5 1 0.000531082 0.000164226 0.000540823 6 1 0.000289771 0.000555211 0.000101029 7 6 -0.000724598 -0.000242837 0.000771627 8 6 0.000730250 0.000012703 0.000725525 9 1 0.000213061 0.000877029 0.000039996 10 1 -0.000434481 -0.000318332 -0.000948095 11 1 -0.000561801 -0.000346691 -0.000276753 12 6 0.000724598 0.000242837 0.000771627 13 6 -0.000730250 -0.000012703 0.000725525 14 1 -0.000213061 -0.000877029 0.000039996 15 1 0.000561801 0.000346691 -0.000276753 16 1 0.000434481 0.000318332 -0.000948095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779691 RMS 0.000863678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002060382 RMS 0.000498207 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= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24231725D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925842 RMS(Int)= 0.00166194 Iteration 2 RMS(Cart)= 0.00208968 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 ClnCor: largest displacement from symmetrization is 9.33D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R2 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R3 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R4 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R5 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R6 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R7 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R8 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R9 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R10 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R11 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R12 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R13 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A2 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A3 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A4 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A5 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A6 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A7 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A8 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A12 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A13 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A14 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A15 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A16 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A17 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A18 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A19 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A20 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D2 0.99432 0.00002 -0.00059 -0.04080 -0.04139 0.95293 D3 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D4 -3.08017 -0.00028 0.00125 -0.04796 -0.04671 -3.12688 D5 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D6 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D7 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D8 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D9 -1.07382 -0.00001 -0.00175 -0.04400 -0.04574 -1.11956 D10 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D11 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D12 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D13 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D14 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D15 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D16 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D17 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D18 0.09250 0.00009 -0.03561 -0.02231 -0.05791 0.03459 D19 -3.04649 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D20 -1.95393 -0.00023 -0.03467 -0.02914 -0.06380 -2.01773 D21 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D22 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D23 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D24 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 D25 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D26 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D27 -0.01459 0.00026 0.00230 0.00459 0.00691 -0.00768 D28 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D29 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.174426 0.001800 NO RMS Displacement 0.059598 0.001200 NO Predicted change in Energy=-1.164198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106488 0.766970 -1.077732 2 1 0 -0.314937 1.172016 -1.994412 3 1 0 1.169004 0.987785 -1.085250 4 6 0 -0.106488 -0.766970 -1.077732 5 1 0 -1.169004 -0.987785 -1.085250 6 1 0 0.314937 -1.172016 -1.994412 7 6 0 -0.550921 1.430005 0.106912 8 6 0 0.064286 2.198046 0.979807 9 1 0 -1.607536 1.247913 0.208121 10 1 0 1.115992 2.408068 0.910516 11 1 0 -0.457165 2.655444 1.798962 12 6 0 0.550921 -1.430005 0.106912 13 6 0 -0.064286 -2.198046 0.979807 14 1 0 1.607536 -1.247913 0.208121 15 1 0 0.457165 -2.655444 1.798962 16 1 0 -1.115992 -2.408068 0.910516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087181 0.000000 3 H 1.085244 1.750028 0.000000 4 C 1.548655 2.154860 2.169355 0.000000 5 H 2.169355 2.494142 3.060907 1.085244 0.000000 6 H 2.154860 2.427185 2.494142 1.087181 1.750028 7 C 1.508371 2.130214 2.138913 2.535272 2.765680 8 C 2.506637 3.168995 2.636209 3.613026 3.991865 9 H 2.196043 2.554941 3.074028 2.822467 2.619822 10 H 2.768652 3.466121 2.450122 3.940617 4.553692 11 H 3.487034 4.075595 3.707315 4.484558 4.700905 12 C 2.535272 3.454820 2.765680 1.508371 2.138913 13 C 3.613026 4.501791 3.991865 2.506637 2.636209 14 H 2.822467 3.795143 2.619822 2.196043 3.074028 15 H 4.484558 5.443829 4.700905 3.487034 3.707315 16 H 3.940617 4.679455 4.553692 2.768652 2.450122 6 7 8 9 10 6 H 0.000000 7 C 3.454820 0.000000 8 C 4.501791 1.315414 0.000000 9 H 3.795143 1.076956 2.072014 0.000000 10 H 4.679455 2.093081 1.074707 3.042519 0.000000 11 H 5.443829 2.091297 1.073376 2.415630 1.823555 12 C 2.130214 3.064916 3.763179 3.440992 3.961804 13 C 3.168995 3.763179 4.397973 3.853798 4.755434 14 H 2.554941 3.440992 3.853798 4.070115 3.755153 15 H 4.075595 4.535433 4.937786 4.693608 5.182909 16 H 3.466121 3.961804 4.755434 3.755153 5.308194 11 12 13 14 15 11 H 0.000000 12 C 4.535433 0.000000 13 C 4.937786 1.315414 0.000000 14 H 4.693608 1.076956 2.072014 0.000000 15 H 5.389018 2.091297 1.073376 2.415630 0.000000 16 H 5.182909 2.093081 1.074707 3.042519 1.823555 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 -0.129050 0.763498 1.073031 2 1 0 0.280253 1.180790 1.989710 3 1 0 -1.197612 0.952897 1.080548 4 6 0 0.129050 -0.763498 1.073031 5 1 0 1.197612 -0.952897 1.080548 6 1 0 -0.280253 -1.180790 1.989710 7 6 0 0.508530 1.445623 -0.111614 8 6 0 -0.129050 2.195196 -0.984509 9 1 0 1.570053 1.294756 -0.212823 10 1 0 -1.186489 2.374126 -0.915218 11 1 0 0.378692 2.667765 -1.803663 12 6 0 -0.508530 -1.445623 -0.111614 13 6 0 0.129050 -2.195196 -0.984509 14 1 0 -1.570053 -1.294756 -0.212823 15 1 0 -0.378692 -2.667765 -1.803663 16 1 0 1.186489 -2.374126 -0.915218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598365 2.1814047 1.7816236 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 218.7203390289 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= 6.20D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005881 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) = -231.691646684 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000134566 0.000839078 -0.000133700 2 1 -0.000089554 0.000001342 0.000137153 3 1 -0.000147672 -0.000178851 0.000263471 4 6 -0.000134566 -0.000839078 -0.000133700 5 1 0.000147672 0.000178851 0.000263471 6 1 0.000089554 -0.000001342 0.000137153 7 6 -0.000385188 0.000689421 -0.000714445 8 6 0.000216226 0.000764810 0.000067987 9 1 0.000171195 -0.000375354 0.000249273 10 1 0.000006483 -0.000378481 0.000015869 11 1 -0.000043138 -0.000352867 0.000114392 12 6 0.000385188 -0.000689421 -0.000714445 13 6 -0.000216226 -0.000764810 0.000067987 14 1 -0.000171195 0.000375354 0.000249273 15 1 0.000043138 0.000352867 0.000114392 16 1 -0.000006483 0.000378481 0.000015869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839078 RMS 0.000363767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980659 RMS 0.000209705 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= -9.66D-05 DEPred=-1.16D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2449D-01 Trust test= 8.29D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20806 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10619705D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82466 0.23071 -0.05537 Iteration 1 RMS(Cart)= 0.01179126 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009256 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R2 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R3 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R4 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R5 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R6 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R7 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R8 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R9 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R10 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R11 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R12 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R13 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A2 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A3 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A4 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A5 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A6 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A7 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A8 1.89201 0.00000 0.00077 -0.00146 -0.00068 1.89132 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A12 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A13 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A14 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A15 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A16 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A17 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A18 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A19 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A20 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D2 0.95293 0.00005 0.00705 -0.01774 -0.01069 0.94224 D3 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D4 -3.12688 -0.00013 0.00864 -0.02293 -0.01429 -3.14118 D5 -1.08697 -0.00004 0.00784 -0.02034 -0.01249 -1.09947 D6 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D7 1.01837 -0.00004 0.00802 -0.02036 -0.01234 1.00603 D8 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D9 -1.11956 0.00005 0.00740 -0.01778 -0.01039 -1.12994 D10 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D11 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D12 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D13 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D14 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D15 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D16 2.16857 -0.00022 -0.00200 -0.01152 -0.01352 2.15504 D17 -0.98583 0.00011 0.00174 0.00170 0.00344 -0.98238 D18 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D19 -3.11980 0.00023 0.00116 0.00460 0.00577 -3.11404 D20 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D21 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D22 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D23 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D24 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 D25 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D26 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D27 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D28 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D29 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.038225 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.793250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107391 0.767784 -1.080976 2 1 0 -0.308897 1.171822 -2.000225 3 1 0 1.170159 0.985802 -1.081189 4 6 0 -0.107391 -0.767784 -1.080976 5 1 0 -1.170159 -0.985802 -1.081189 6 1 0 0.308897 -1.171822 -2.000225 7 6 0 -0.555319 1.433048 0.099778 8 6 0 0.060786 2.189479 0.982492 9 1 0 -1.611906 1.250389 0.198655 10 1 0 1.115137 2.387841 0.921727 11 1 0 -0.460948 2.637225 1.806663 12 6 0 0.555319 -1.433048 0.099778 13 6 0 -0.060786 -2.189479 0.982492 14 1 0 1.611906 -1.250389 0.198655 15 1 0 0.460948 -2.637225 1.806663 16 1 0 -1.115137 -2.387841 0.921727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086997 0.000000 3 H 1.084900 1.751239 0.000000 4 C 1.550517 2.155852 2.169608 0.000000 5 H 2.169608 2.498348 3.060116 1.084900 0.000000 6 H 2.155852 2.423704 2.498348 1.086997 1.751239 7 C 1.508622 2.130487 2.138220 2.537416 2.761077 8 C 2.506249 3.173152 2.634070 3.609929 3.982011 9 H 2.196895 2.557162 3.073743 2.823835 2.614133 10 H 2.766035 3.470501 2.445488 3.932348 4.540453 11 H 3.486585 4.082024 3.705050 4.478565 4.687109 12 C 2.537416 3.455753 2.761077 1.508622 2.138220 13 C 3.609929 4.500722 3.982011 2.506249 2.634070 14 H 2.823835 3.793635 2.614133 2.196895 3.073743 15 H 4.478565 5.440027 4.687109 3.486585 3.705050 16 H 3.932348 4.675363 4.540453 2.766035 2.445488 6 7 8 9 10 6 H 0.000000 7 C 3.455753 0.000000 8 C 4.500722 1.315658 0.000000 9 H 3.793635 1.076809 2.072242 0.000000 10 H 4.675363 2.092283 1.074567 3.041939 0.000000 11 H 5.440027 2.091029 1.073285 2.415307 1.824650 12 C 2.130487 3.073764 3.761176 3.450721 3.948188 13 C 3.173152 3.761176 4.380644 3.853967 4.726345 14 H 2.557162 3.450721 3.853967 4.080056 3.742503 15 H 4.082024 4.529170 4.912886 4.689984 5.144158 16 H 3.470501 3.948188 4.726345 3.742503 5.270792 11 12 13 14 15 11 H 0.000000 12 C 4.529170 0.000000 13 C 4.912886 1.315658 0.000000 14 H 4.689984 1.076809 2.072242 0.000000 15 H 5.354411 2.091029 1.073285 2.415307 0.000000 16 H 5.144158 2.092283 1.074567 3.041939 1.824650 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 -0.132489 0.763854 1.074602 2 1 0 0.270338 1.181314 1.993851 3 1 0 -1.201829 0.946934 1.074815 4 6 0 0.132489 -0.763854 1.074602 5 1 0 1.201829 -0.946934 1.074815 6 1 0 -0.270338 -1.181314 1.993851 7 6 0 0.508069 1.450473 -0.106152 8 6 0 -0.132489 2.186311 -0.988866 9 1 0 1.570073 1.302530 -0.205029 10 1 0 -1.192773 2.350023 -0.928101 11 1 0 0.374295 2.650912 -1.813037 12 6 0 -0.508069 -1.450473 -0.106152 13 6 0 0.132489 -2.186311 -0.988866 14 1 0 -1.570073 -1.302530 -0.205029 15 1 0 -0.374295 -2.650912 -1.813037 16 1 0 1.192773 -2.350023 -0.928101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302290 2.1899980 1.7854538 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 218.7389097174 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= 6.23D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001239 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) = -231.691662671 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000234089 0.000396230 -0.000017835 2 1 0.000064195 -0.000006420 -0.000013253 3 1 0.000006007 0.000029799 -0.000010976 4 6 0.000234089 -0.000396230 -0.000017835 5 1 -0.000006007 -0.000029799 -0.000010976 6 1 -0.000064195 0.000006420 -0.000013253 7 6 0.000285811 -0.000433579 0.000191676 8 6 0.000008392 -0.000211462 0.000106351 9 1 -0.000039700 0.000090074 -0.000141474 10 1 -0.000018299 0.000120698 -0.000034163 11 1 -0.000002530 0.000146203 -0.000080325 12 6 -0.000285811 0.000433579 0.000191676 13 6 -0.000008392 0.000211462 0.000106351 14 1 0.000039700 -0.000090074 -0.000141474 15 1 0.000002530 -0.000146203 -0.000080325 16 1 0.000018299 -0.000120698 -0.000034163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433579 RMS 0.000165028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209548 RMS 0.000086423 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= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7564D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76123698D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70489 0.27248 0.01761 0.00502 Iteration 1 RMS(Cart)= 0.00697444 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 7.67D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R2 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R3 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R4 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R5 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R6 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R7 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R8 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R9 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R10 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R11 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R12 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R13 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A2 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A3 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A4 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A5 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A6 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A7 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A8 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A12 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A13 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A14 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A16 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A17 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A18 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A19 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A20 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D2 0.94224 -0.00001 0.00411 0.00386 0.00797 0.95021 D3 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D4 -3.14118 -0.00003 0.00523 0.00246 0.00769 -3.13348 D5 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D6 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D7 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D8 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D9 -1.12994 0.00011 0.00416 0.00589 0.01004 -1.11990 D10 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D11 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D12 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D13 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D14 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D15 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D16 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D17 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D18 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D19 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D20 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D21 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D22 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D23 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D24 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 D25 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D26 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D27 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D28 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D29 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.017665 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105702 0.768108 -1.080946 2 1 0 -0.314871 1.172490 -1.998077 3 1 0 1.168014 0.988398 -1.085092 4 6 0 -0.105702 -0.768108 -1.080946 5 1 0 -1.168014 -0.988398 -1.085092 6 1 0 0.314871 -1.172490 -1.998077 7 6 0 -0.552753 1.430213 0.103609 8 6 0 0.064269 2.192098 0.981031 9 1 0 -1.608216 1.243784 0.207445 10 1 0 1.116918 2.397189 0.913250 11 1 0 -0.455590 2.641105 1.805704 12 6 0 0.552753 -1.430213 0.103609 13 6 0 -0.064269 -2.192098 0.981031 14 1 0 1.608216 -1.243784 0.207445 15 1 0 0.455590 -2.641105 1.805704 16 1 0 -1.116918 -2.397189 0.913250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086985 0.000000 3 H 1.084920 1.751108 0.000000 4 C 1.550694 2.156572 2.169719 0.000000 5 H 2.169719 2.496163 3.060188 1.084920 0.000000 6 H 2.156572 2.428067 2.496163 1.086985 1.751108 7 C 1.508348 2.130749 2.137580 2.536856 2.764278 8 C 2.506234 3.171502 2.633631 3.611573 3.987849 9 H 2.196300 2.557763 3.072999 2.822270 2.616690 10 H 2.766456 3.467813 2.445542 3.935825 4.547140 11 H 3.486533 4.079875 3.704624 4.480837 4.694416 12 C 2.536856 3.455997 2.764278 1.508348 2.137580 13 C 3.611573 4.500926 3.987849 2.506234 2.633631 14 H 2.822270 3.794861 2.616690 2.196300 3.072999 15 H 4.480837 5.441127 4.694416 3.486533 3.704624 16 H 3.935825 4.675650 4.547140 2.766456 2.445542 6 7 8 9 10 6 H 0.000000 7 C 3.455997 0.000000 8 C 4.500926 1.315696 0.000000 9 H 3.794861 1.076819 2.072423 0.000000 10 H 4.675650 2.092454 1.074582 3.042179 0.000000 11 H 5.441127 2.091131 1.073288 2.415674 1.824487 12 C 2.130749 3.066623 3.758939 3.439597 3.952569 13 C 3.171502 3.758939 4.386080 3.845451 4.739340 14 H 2.557763 3.439597 3.845451 4.066132 3.741152 15 H 4.079875 4.526534 4.918645 4.680394 5.159286 16 H 3.467813 3.952569 4.739340 3.741152 5.289241 11 12 13 14 15 11 H 0.000000 12 C 4.526534 0.000000 13 C 4.918645 1.315696 0.000000 14 H 4.680394 1.076819 2.072423 0.000000 15 H 5.360223 2.091131 1.073288 2.415674 0.000000 16 H 5.159286 2.092454 1.074582 3.042179 1.824487 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 -0.127997 0.764709 1.075093 2 1 0 0.280637 1.181152 1.992224 3 1 0 -1.196266 0.954009 1.079240 4 6 0 0.127997 -0.764709 1.075093 5 1 0 1.196266 -0.954009 1.079240 6 1 0 -0.280637 -1.181152 1.992224 7 6 0 0.510923 1.445684 -0.109461 8 6 0 -0.127997 2.189301 -0.986883 9 1 0 1.571361 1.290031 -0.213298 10 1 0 -1.186165 2.363690 -0.919103 11 1 0 0.378583 2.653238 -1.811557 12 6 0 -0.510923 -1.445684 -0.109461 13 6 0 0.127997 -2.189301 -0.986883 14 1 0 -1.571361 -1.290031 -0.213298 15 1 0 -0.378583 -2.653238 -1.811557 16 1 0 1.186165 -2.363690 -0.919103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385450 2.1889604 1.7850023 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 218.7517995957 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= 6.21D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001541 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) = -231.691666872 A.U. after 9 cycles NFock= 9 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 0.000056267 0.000101099 0.000043957 2 1 0.000003632 -0.000029004 0.000017211 3 1 0.000027985 -0.000012577 -0.000035118 4 6 -0.000056267 -0.000101099 0.000043957 5 1 -0.000027985 0.000012577 -0.000035118 6 1 -0.000003632 0.000029004 0.000017211 7 6 0.000005863 0.000001616 0.000011356 8 6 -0.000043327 -0.000020288 -0.000051220 9 1 -0.000007660 0.000008047 0.000009905 10 1 0.000003256 0.000005691 -0.000000569 11 1 0.000005301 -0.000009828 0.000004477 12 6 -0.000005863 -0.000001616 0.000011356 13 6 0.000043327 0.000020288 -0.000051220 14 1 0.000007660 -0.000008047 0.000009905 15 1 -0.000005301 0.000009828 0.000004477 16 1 -0.000003256 -0.000005691 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101099 RMS 0.000031710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062001 RMS 0.000018918 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= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5328D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65386310D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83477 0.11308 0.04654 -0.00334 0.00895 Iteration 1 RMS(Cart)= 0.00188473 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 5.63D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R2 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R3 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R4 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R5 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R6 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R7 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R8 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R9 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R10 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R11 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R12 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R13 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A2 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A3 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A4 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A5 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A6 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A7 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A8 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A12 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A13 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A14 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A16 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A17 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A18 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A19 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A20 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D2 0.95021 0.00000 -0.00049 0.00058 0.00009 0.95030 D3 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D4 -3.13348 0.00003 -0.00034 0.00083 0.00050 -3.13298 D5 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D6 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D7 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D8 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D9 -1.11990 -0.00004 -0.00076 0.00011 -0.00065 -1.12055 D10 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D11 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D12 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D13 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D14 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D15 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D16 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D17 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D18 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D19 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D20 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D21 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D22 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D23 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D24 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 D25 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D26 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D27 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D28 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D29 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006664 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106182 0.768075 -1.080240 2 1 0 -0.314253 1.172426 -1.997411 3 1 0 1.168643 0.987811 -1.084640 4 6 0 -0.106182 -0.768075 -1.080240 5 1 0 -1.168643 -0.987811 -1.084640 6 1 0 0.314253 -1.172426 -1.997411 7 6 0 -0.552256 1.430576 0.104075 8 6 0 0.064360 2.194256 0.980144 9 1 0 -1.607436 1.243024 0.208846 10 1 0 1.116685 2.400715 0.911380 11 1 0 -0.455458 2.643393 1.804769 12 6 0 0.552256 -1.430576 0.104075 13 6 0 -0.064360 -2.194256 0.980144 14 1 0 1.607436 -1.243024 0.208846 15 1 0 0.455458 -2.643393 1.804769 16 1 0 -1.116685 -2.400715 0.911380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.084954 1.751061 0.000000 4 C 1.550760 2.156396 2.169870 0.000000 5 H 2.169870 2.495948 3.060390 1.084954 0.000000 6 H 2.156396 2.427624 2.495948 1.086954 1.751061 7 C 1.508327 2.130618 2.137892 2.536859 2.764339 8 C 2.506177 3.170697 2.634063 3.612433 3.988631 9 H 2.196317 2.558295 3.073248 2.821352 2.615773 10 H 2.766437 3.466604 2.446036 3.937408 4.548508 11 H 3.486479 4.079247 3.705043 4.481449 4.694993 12 C 2.536859 3.455822 2.764339 1.508327 2.137892 13 C 3.612433 4.501425 3.988631 2.506177 2.634063 14 H 2.821352 3.794056 2.615773 2.196317 3.073248 15 H 4.481449 5.441462 4.694993 3.486479 3.705043 16 H 3.937408 4.676783 4.548508 2.766437 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501425 1.315644 0.000000 9 H 3.794056 1.076827 2.072352 0.000000 10 H 4.676783 2.092433 1.074589 3.042143 0.000000 11 H 5.441462 2.091089 1.073285 2.415586 1.824464 12 C 2.130618 3.066943 3.760976 3.438515 3.955895 13 C 3.170697 3.760976 4.390399 3.845891 4.744823 14 H 2.558295 3.438515 3.845891 4.063969 3.743157 15 H 4.079247 4.528252 4.922988 4.680464 5.165113 16 H 3.466604 3.955895 4.744823 3.743157 5.295438 11 12 13 14 15 11 H 0.000000 12 C 4.528252 0.000000 13 C 4.922988 1.315644 0.000000 14 H 4.680464 1.076827 2.072352 0.000000 15 H 5.364688 2.091089 1.073285 2.415586 0.000000 16 H 5.165113 2.092433 1.074589 3.042143 1.824464 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 -0.128651 0.764633 1.074450 2 1 0 0.279752 1.181134 1.991621 3 1 0 -1.197096 0.953131 1.078850 4 6 0 0.128651 -0.764633 1.074450 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570309 1.289608 -0.214636 10 1 0 -1.186575 2.366951 -0.917170 11 1 0 0.377778 2.655608 -1.810560 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570309 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186575 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 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 218.7350201372 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= 6.21D-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\gauche 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000163 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) = -231.691667013 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000013367 0.000039631 0.000004075 2 1 -0.000002043 -0.000004924 -0.000008419 3 1 -0.000005903 -0.000011007 0.000001376 4 6 0.000013367 -0.000039631 0.000004075 5 1 0.000005903 0.000011007 0.000001376 6 1 0.000002043 0.000004924 -0.000008419 7 6 0.000005463 -0.000012205 -0.000014846 8 6 0.000003919 0.000009420 0.000015704 9 1 0.000002417 -0.000004344 0.000001883 10 1 0.000001093 -0.000002972 0.000001941 11 1 -0.000000449 0.000003354 -0.000001714 12 6 -0.000005463 0.000012205 -0.000014846 13 6 -0.000003919 -0.000009420 0.000015704 14 1 -0.000002417 0.000004344 0.000001883 15 1 0.000000449 -0.000003354 -0.000001714 16 1 -0.000001093 0.000002972 0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039631 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018438 RMS 0.000005624 Search for a local minimum. Step number 8 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 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13019268D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97034 0.08214 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R2 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R3 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R4 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R5 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R6 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A2 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A3 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A4 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A5 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A6 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A7 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A8 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A12 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A13 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A14 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A16 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A17 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A18 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A19 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A20 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D2 0.95030 0.00000 0.00030 0.00013 0.00042 0.95072 D3 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D4 -3.13298 0.00000 0.00022 0.00027 0.00049 -3.13250 D5 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D6 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D7 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D8 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D9 -1.12055 0.00001 0.00044 0.00015 0.00059 -1.11996 D10 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D11 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D12 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D13 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D14 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D15 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D16 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D17 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D18 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D19 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D20 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D21 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D22 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D23 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D24 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 D25 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D26 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D27 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D28 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D29 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.085 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0733 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4587 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3928 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5558 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9813 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.0435 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5558 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.0435 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4587 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9813 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.2864 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9739 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3188 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7073 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8624 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8384 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.299 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.9739 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.3188 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.5294 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 54.448 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 175.1226 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.5068 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.5294 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.1452 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.1452 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 175.1226 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -64.2028 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -115.9057 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.0476 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 1.8337 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -178.213 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 123.9391 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -56.1076 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 123.9391 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -56.1076 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 1.8337 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -178.213 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -115.9057 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 64.0476 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -0.3268 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 179.8456 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 179.7218 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -0.1058 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.8456 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -0.3268 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1058 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106182 0.768075 -1.080240 2 1 0 -0.314253 1.172426 -1.997411 3 1 0 1.168643 0.987811 -1.084640 4 6 0 -0.106182 -0.768075 -1.080240 5 1 0 -1.168643 -0.987811 -1.084640 6 1 0 0.314253 -1.172426 -1.997411 7 6 0 -0.552256 1.430576 0.104075 8 6 0 0.064360 2.194256 0.980144 9 1 0 -1.607436 1.243024 0.208846 10 1 0 1.116685 2.400715 0.911380 11 1 0 -0.455458 2.643393 1.804769 12 6 0 0.552256 -1.430576 0.104075 13 6 0 -0.064360 -2.194256 0.980144 14 1 0 1.607436 -1.243024 0.208846 15 1 0 0.455458 -2.643393 1.804769 16 1 0 -1.116685 -2.400715 0.911380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.084954 1.751061 0.000000 4 C 1.550760 2.156396 2.169870 0.000000 5 H 2.169870 2.495948 3.060390 1.084954 0.000000 6 H 2.156396 2.427624 2.495948 1.086954 1.751061 7 C 1.508327 2.130618 2.137892 2.536859 2.764339 8 C 2.506177 3.170697 2.634063 3.612433 3.988631 9 H 2.196317 2.558295 3.073248 2.821352 2.615773 10 H 2.766437 3.466604 2.446036 3.937408 4.548508 11 H 3.486479 4.079247 3.705043 4.481449 4.694993 12 C 2.536859 3.455822 2.764339 1.508327 2.137892 13 C 3.612433 4.501425 3.988631 2.506177 2.634063 14 H 2.821352 3.794056 2.615773 2.196317 3.073248 15 H 4.481449 5.441462 4.694993 3.486479 3.705043 16 H 3.937408 4.676783 4.548508 2.766437 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501425 1.315644 0.000000 9 H 3.794056 1.076827 2.072352 0.000000 10 H 4.676783 2.092433 1.074589 3.042143 0.000000 11 H 5.441462 2.091089 1.073285 2.415586 1.824464 12 C 2.130618 3.066943 3.760976 3.438515 3.955895 13 C 3.170697 3.760976 4.390399 3.845891 4.744823 14 H 2.558295 3.438515 3.845891 4.063969 3.743157 15 H 4.079247 4.528252 4.922988 4.680464 5.165113 16 H 3.466604 3.955895 4.744823 3.743157 5.295438 11 12 13 14 15 11 H 0.000000 12 C 4.528252 0.000000 13 C 4.922988 1.315644 0.000000 14 H 4.680464 1.076827 2.072352 0.000000 15 H 5.364688 2.091089 1.073285 2.415586 0.000000 16 H 5.165113 2.092433 1.074589 3.042143 1.824464 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 -0.128651 0.764633 1.074450 2 1 0 0.279752 1.181134 1.991621 3 1 0 -1.197096 0.953131 1.078850 4 6 0 0.128651 -0.764633 1.074450 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570309 1.289608 -0.214636 10 1 0 -1.186575 2.366951 -0.917170 11 1 0 0.377778 2.655608 -1.810560 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570309 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186575 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.387698 0.391224 0.248406 -0.041192 -0.045026 2 H 0.387698 0.503827 -0.023227 -0.045026 -0.001292 -0.001411 3 H 0.391224 -0.023227 0.500997 -0.041192 0.002907 -0.001292 4 C 0.248406 -0.045026 -0.041192 5.458647 0.391224 0.387698 5 H -0.041192 -0.001292 0.002907 0.391224 0.500997 -0.023227 6 H -0.045026 -0.001411 -0.001292 0.387698 -0.023227 0.503827 7 C 0.267084 -0.048825 -0.050525 -0.090300 -0.001260 0.003923 8 C -0.078352 0.000533 0.001955 0.000849 0.000081 -0.000049 9 H -0.041260 -0.000154 0.002267 -0.000404 0.001946 -0.000024 10 H -0.001965 0.000080 0.002358 0.000001 0.000004 0.000000 11 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 12 C -0.090300 0.003923 -0.001260 0.267084 -0.050525 -0.048825 13 C 0.000849 -0.000049 0.000081 -0.078352 0.001955 0.000533 14 H -0.000404 -0.000024 0.001946 -0.041260 0.002267 -0.000154 15 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 16 H 0.000001 0.000000 0.000004 -0.001965 0.002358 0.000080 7 8 9 10 11 12 1 C 0.267084 -0.078352 -0.041260 -0.001965 0.002631 -0.090300 2 H -0.048825 0.000533 -0.000154 0.000080 -0.000064 0.003923 3 H -0.050525 0.001955 0.002267 0.002358 0.000056 -0.001260 4 C -0.090300 0.000849 -0.000404 0.000001 -0.000071 0.267084 5 H -0.001260 0.000081 0.001946 0.000004 0.000001 -0.050525 6 H 0.003923 -0.000049 -0.000024 0.000000 0.000001 -0.048825 7 C 5.266743 0.549008 0.398151 -0.055068 -0.051147 0.001770 8 C 0.549008 5.187656 -0.040203 0.399980 0.396373 0.000695 9 H 0.398151 -0.040203 0.461019 0.002328 -0.002165 0.000186 10 H -0.055068 0.399980 0.002328 0.471999 -0.021818 0.000027 11 H -0.051147 0.396373 -0.002165 -0.021818 0.467190 0.000006 12 C 0.001770 0.000695 0.000186 0.000027 0.000006 5.266743 13 C 0.000695 -0.000064 0.000059 0.000000 0.000004 0.549008 14 H 0.000186 0.000059 0.000019 0.000028 0.000001 0.398151 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051147 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055068 13 14 15 16 1 C 0.000849 -0.000404 -0.000071 0.000001 2 H -0.000049 -0.000024 0.000001 0.000000 3 H 0.000081 0.001946 0.000001 0.000004 4 C -0.078352 -0.041260 0.002631 -0.001965 5 H 0.001955 0.002267 0.000056 0.002358 6 H 0.000533 -0.000154 -0.000064 0.000080 7 C 0.000695 0.000186 0.000006 0.000027 8 C -0.000064 0.000059 0.000004 0.000000 9 H 0.000059 0.000019 0.000001 0.000028 10 H 0.000000 0.000028 0.000000 0.000000 11 H 0.000004 0.000001 0.000000 0.000000 12 C 0.549008 0.398151 -0.051147 -0.055068 13 C 5.187656 -0.040203 0.396373 0.399980 14 H -0.040203 0.461019 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467190 -0.021818 16 H 0.399980 0.002328 -0.021818 0.471999 Mulliken charges: 1 1 C -0.457970 2 H 0.224010 3 H 0.213699 4 C -0.457970 5 H 0.213699 6 H 0.224010 7 C -0.190466 8 C -0.418525 9 H 0.218206 10 H 0.202046 11 H 0.209002 12 C -0.190466 13 C -0.418525 14 H 0.218206 15 H 0.209002 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 4 C -0.020262 7 C 0.027740 8 C -0.007477 12 C 0.027740 13 C -0.007477 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4070 YY= -41.6939 ZZ= -38.3918 XY= -0.7704 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4239 YY= -2.8630 ZZ= 0.4391 XY= -0.7704 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1958 XYZ= -0.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7640 YYYY= -710.7378 ZZZZ= -250.2679 XXXY= -10.9840 XXXZ= 0.0000 YYYX= -18.3954 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3999 XXZZ= -59.5089 YYZZ= -136.8340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6597 N-N= 2.187350201372D+02 E-N=-9.757211374758D+02 KE= 2.312793724549D+02 Symmetry A KE= 1.166990422326D+02 Symmetry B KE= 1.145803302223D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|YHL211|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.106 1824913,0.7680753485,-1.0802397452|H,-0.3142533751,1.1724264532,-1.997 410862|H,1.1686432792,0.9878108199,-1.0846400534|C,-0.1061824913,-0.76 80753558,-1.08023974|H,-1.1686432792,-0.9878108273,-1.0846400467|H,0.3 142533751,-1.1724264668,-1.997410854|C,-0.5522563526,1.4305759572,0.10 40754523|C,0.0643598792,2.1942555881,0.9801444784|H,-1.6074360632,1.24 30242935,0.2088457647|H,1.1166848106,2.4007148098,0.9113800257|H,-0.45 5458085,2.6433929194,1.8047693432|C,0.5522563526,-1.4305759565,0.10407 5462|C,-0.0643598792,-2.1942555814,0.9801444933|H,1.6074360632,-1.2430 242921,0.2088457732|H,0.455458085,-2.6433929071,1.8047693612|H,-1.1166 848106,-2.4007148036,0.9113800421||Version=EM64W-G09RevD.01|State=1-A| HF=-231.691667|RMSD=7.504e-009|RMSF=1.086e-005|Dipole=0.,0.,-0.1497042 |Quadrupole=1.7651901,-2.0916414,0.3264513,0.6869586,0.,0.|PG=C02 [X(C 6H10)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:09:32 2014.