Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5060. 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 09-Dec-2015 ****************************************** %chk=H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.68558 4.05124 0.23137 H 6.82423 4.16035 1.28672 H 7.168 4.85964 -0.27721 C 7.29712 2.71576 -0.23136 H 6.8147 1.90735 0.27721 H 7.15847 2.60665 -1.28671 C 5.18018 4.06618 -0.09286 H 4.62669 3.15055 -0.10629 C 8.80253 2.70081 0.09287 H 9.35602 3.61644 0.1063 C 9.42627 1.52799 0.36118 H 8.87278 0.61236 0.34775 H 10.47223 1.51761 0.58646 C 4.55643 5.239 -0.36118 H 5.10992 6.15463 -0.34775 H 3.51047 5.24938 -0.58645 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(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 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(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0002 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -179.9998 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0002 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 0.0002 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.9998 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0001 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 6.685584 4.051237 0.231366 2 1 0 6.824231 4.160347 1.286720 3 1 0 7.168005 4.859645 -0.277207 4 6 0 7.297119 2.715756 -0.231359 5 1 0 6.814699 1.907348 0.277214 6 1 0 7.158473 2.606645 -1.286713 7 6 0 5.180177 4.066178 -0.092863 8 1 0 4.626688 3.150552 -0.106293 9 6 0 8.802527 2.700815 0.092871 10 1 0 9.356015 3.616440 0.106300 11 6 0 9.426269 1.527989 0.361183 12 1 0 8.872781 0.612363 0.347751 13 1 0 10.472233 1.517608 0.586462 14 6 0 4.556434 5.239004 -0.361176 15 1 0 5.109924 6.154629 -0.347749 16 1 0 3.510469 5.249385 -0.586450 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.845902 2.545589 2.272510 3.067328 11 C 3.727598 3.815302 4.075197 2.509019 2.640315 12 H 4.077159 4.203143 4.619117 2.691159 2.432625 13 H 4.569910 4.558767 4.778395 3.490808 3.691218 14 C 2.509019 3.003658 2.640315 3.727598 4.075197 15 H 2.691159 3.096369 2.432624 4.077158 4.619116 16 H 3.490808 3.959266 3.691219 4.569911 4.778396 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 2.790944 4.204707 4.756972 1.070000 0.000000 11 C 3.003658 4.967682 5.087949 1.355200 2.105120 12 H 3.096367 5.075264 4.967682 2.105120 3.052261 13 H 3.959267 5.912914 6.108749 2.105120 2.425200 14 C 3.815302 1.355200 2.105120 4.967682 5.087949 15 H 4.203141 2.105120 3.052261 5.075263 4.967681 16 H 4.558769 2.105120 2.425200 5.912915 6.108750 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 6.367042 6.734948 7.150460 1.070000 0.000000 16 H 7.052906 7.150461 7.985490 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604112 -0.413094 0.239379 2 1 0 0.453884 -0.707970 1.256915 3 1 0 0.705598 -1.284486 -0.373219 4 6 0 -0.604112 0.413094 -0.239379 5 1 0 -0.705598 1.284486 0.373219 6 1 0 -0.453884 0.707970 -1.256915 7 6 0 1.882488 0.439273 0.135328 8 1 0 1.827576 1.501943 0.247648 9 6 0 -1.882488 -0.439273 -0.135328 10 1 0 -1.827576 -1.501943 -0.247648 11 6 0 -3.077006 0.156562 0.098496 12 1 0 -3.131918 1.219233 0.210814 13 1 0 -3.965228 -0.435667 0.170794 14 6 0 3.077006 -0.156562 -0.098496 15 1 0 3.131918 -1.219232 -0.210820 16 1 0 3.965229 0.435667 -0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753045 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458804714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294543 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.044334 -0.046820 2 H 0.382889 0.492632 -0.022753 -0.046820 -0.001510 0.003303 3 H 0.392744 -0.022753 0.490198 -0.044334 0.003005 -0.001510 4 C 0.235494 -0.046820 -0.044334 5.451121 0.392744 0.382889 5 H -0.044334 -0.001510 0.003005 0.392744 0.490198 -0.022753 6 H -0.046820 0.003303 -0.001510 0.382889 -0.022753 0.492632 7 C 0.277539 -0.045504 -0.045351 -0.079870 -0.001007 0.000297 8 H -0.032422 0.001060 0.001724 -0.002282 0.001669 0.000477 9 C -0.079870 0.000297 -0.001007 0.277539 -0.045351 -0.045504 10 H -0.002282 0.000477 0.001669 -0.032422 0.001724 0.001060 11 C 0.002974 0.000133 0.000064 -0.085311 -0.000133 -0.001327 12 H 0.000020 0.000007 0.000001 -0.001583 0.001584 0.000271 13 H -0.000074 -0.000003 0.000001 0.002666 0.000062 -0.000059 14 C -0.085311 -0.001327 -0.000133 0.002974 0.000064 0.000133 15 H -0.001583 0.000271 0.001584 0.000020 0.000001 0.000007 16 H 0.002666 -0.000059 0.000062 -0.000074 0.000001 -0.000003 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.079870 -0.002282 0.002974 0.000020 2 H -0.045504 0.001060 0.000297 0.000477 0.000133 0.000007 3 H -0.045351 0.001724 -0.001007 0.001669 0.000064 0.000001 4 C -0.079870 -0.002282 0.277539 -0.032422 -0.085311 -0.001583 5 H -0.001007 0.001669 -0.045351 0.001724 -0.000133 0.001584 6 H 0.000297 0.000477 -0.045504 0.001060 -0.001327 0.000271 7 C 5.278820 0.398196 0.004563 0.000020 -0.000074 0.000000 8 H 0.398196 0.446657 0.000020 0.000001 0.000000 0.000000 9 C 0.004563 0.000020 5.278820 0.398196 0.540405 -0.054113 10 H 0.000020 0.000001 0.398196 0.446657 -0.038773 0.001977 11 C -0.000074 0.000000 0.540405 -0.038773 5.213514 0.400332 12 H 0.000000 0.000000 -0.054113 0.001977 0.400332 0.463262 13 H 0.000000 0.000000 -0.051049 -0.001300 0.393662 -0.018968 14 C 0.540405 -0.038773 -0.000074 0.000000 0.000000 0.000000 15 H -0.054113 0.001977 0.000000 0.000000 0.000000 0.000000 16 H -0.051049 -0.001300 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000074 -0.085311 -0.001583 0.002666 2 H -0.000003 -0.001327 0.000271 -0.000059 3 H 0.000001 -0.000133 0.001584 0.000062 4 C 0.002666 0.002974 0.000020 -0.000074 5 H 0.000062 0.000064 0.000001 0.000001 6 H -0.000059 0.000133 0.000007 -0.000003 7 C 0.000000 0.540405 -0.054113 -0.051049 8 H 0.000000 -0.038773 0.001977 -0.001300 9 C -0.051049 -0.000074 0.000000 0.000000 10 H -0.001300 0.000000 0.000000 0.000000 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.400332 0.393662 15 H 0.000000 0.400332 0.463262 -0.018968 16 H 0.000000 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 4 C 0.008190 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= -0.7875 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= -18.9090 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2719 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= -1.0083 ZZXY= -1.4117 N-N= 2.109458804714D+02 E-N=-9.599511013471D+02 KE= 2.311246842449D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027802343 -0.022069123 -0.011409847 2 1 0.002777467 0.001196688 0.010593460 3 1 0.003289050 0.008500553 -0.002592834 4 6 0.027802393 0.022069081 0.011409628 5 1 -0.003289038 -0.008500543 0.002592840 6 1 -0.002777510 -0.001196676 -0.010593464 7 6 -0.005612581 0.060584210 -0.006634302 8 1 0.001573115 -0.004323170 0.001929370 9 6 0.005612596 -0.060584217 0.006634309 10 1 -0.001573162 0.004323193 -0.001929155 11 6 -0.017564928 0.050788265 -0.008887876 12 1 0.002769362 -0.004161984 0.001610475 13 1 0.002002767 -0.005443468 0.000653297 14 6 0.017564935 -0.050788259 0.008887860 15 1 -0.002769415 0.004162008 -0.001610242 16 1 -0.002002710 0.005443442 -0.000653519 ------------------------------------------------------------------- Cartesian Forces: Max 0.060584217 RMS 0.018709221 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 0.042840185 RMS 0.009138563 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=-1.52786224D-02 EMin= 2.36824039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D7 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D8 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D11 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D12 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D13 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D14 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D15 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D19 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D20 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D21 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D22 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D23 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D24 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D25 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 D26 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D27 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D28 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D29 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.103499 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.666166 4.046726 0.238512 2 1 0 6.802451 4.135938 1.311138 3 1 0 7.161789 4.881421 -0.240441 4 6 0 7.316537 2.720266 -0.238505 5 1 0 6.820914 1.885571 0.240448 6 1 0 7.180252 2.631054 -1.311131 7 6 0 5.178608 4.120947 -0.086590 8 1 0 4.634305 3.195268 -0.075279 9 6 0 8.804095 2.646046 0.086598 10 1 0 9.348398 3.571725 0.075287 11 6 0 9.437415 1.529158 0.367505 12 1 0 8.916503 0.591572 0.393051 13 1 0 10.488853 1.522545 0.581096 14 6 0 4.545288 5.237834 -0.367497 15 1 0 5.066200 6.175420 -0.393044 16 1 0 3.493851 5.244448 -0.581087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166689 0.000000 5 H 2.166688 2.492161 3.053288 1.082476 0.000000 6 H 2.160972 3.046917 2.492161 1.084924 1.758484 7 C 1.524476 2.142600 2.129553 2.560414 2.793031 8 H 2.225288 2.740050 3.042790 2.728853 2.568316 9 C 2.560414 2.779542 2.793031 1.524476 2.129553 10 H 2.728853 2.885743 2.568316 2.225288 3.042790 11 C 3.746279 3.824759 4.097040 2.506813 2.643720 12 H 4.126256 4.227840 4.677942 2.736804 2.467634 13 H 4.593668 4.577373 4.798575 3.488534 3.701568 14 C 2.506813 3.021055 2.643720 3.746280 4.097040 15 H 2.736803 3.174632 2.467634 4.126256 4.677941 16 H 3.488534 3.969401 3.701568 4.593668 4.798575 6 7 8 9 10 6 H 0.000000 7 C 2.779542 0.000000 8 H 2.885743 1.073907 0.000000 9 C 2.142600 3.917841 4.208919 0.000000 10 H 2.740050 4.208919 4.731498 1.073907 0.000000 11 C 3.021056 5.006097 5.103122 1.314322 2.065283 12 H 3.174632 5.163177 5.033467 2.080243 3.028006 13 H 3.969402 5.949470 6.124097 2.084512 2.399087 14 C 3.824759 1.314322 2.065283 5.006097 5.103121 15 H 4.227840 2.080243 3.028006 5.163177 5.033466 16 H 4.577373 2.084512 2.399087 5.949470 6.124097 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 6.424462 6.828041 7.211335 1.072879 0.000000 16 H 7.073130 7.211336 8.008326 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 -0.396741 0.250762 2 1 0 0.458293 -0.672841 1.287703 3 1 0 0.723619 -1.302451 -0.332624 4 6 0 -0.618239 0.396741 -0.250763 5 1 0 -0.723619 1.302451 0.332624 6 1 0 -0.458293 0.672841 -1.287703 7 6 0 1.912591 0.400635 0.137312 8 1 0 1.838847 1.463815 0.269546 9 6 0 -1.912591 -0.400635 -0.137312 10 1 0 -1.838846 -1.463815 -0.269546 11 6 0 -3.086559 0.139233 0.103073 12 1 0 -3.187526 1.197661 0.246617 13 1 0 -3.974190 -0.460310 0.165084 14 6 0 3.086559 -0.139233 -0.103073 15 1 0 3.187526 -1.197661 -0.246618 16 1 0 3.974190 0.460309 -0.165083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487305813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001327 -0.000244 -0.000335 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004738805 -0.004702551 -0.002503483 2 1 0.000901126 0.000146648 0.000744334 3 1 0.002400431 0.001461932 0.001620336 4 6 0.004738804 0.004702569 0.002503504 5 1 -0.002400445 -0.001461947 -0.001620338 6 1 -0.000901083 -0.000146656 -0.000744318 7 6 0.006337077 -0.001362620 0.000547121 8 1 0.000158988 -0.002393276 0.001746465 9 6 -0.006337081 0.001362620 -0.000547196 10 1 -0.000158996 0.002393283 -0.001746430 11 6 -0.000213962 0.001455068 0.000865661 12 1 0.001880773 -0.002540225 0.000932261 13 1 0.000008952 -0.002180829 -0.000049874 14 6 0.000213948 -0.001455073 -0.000865660 15 1 -0.001880778 0.002540230 -0.000932233 16 1 -0.000008949 0.002180828 0.000049849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337081 RMS 0.002348742 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 0.004843778 RMS 0.001850572 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124938D-03 EMin= 2.34634089D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693790 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A19 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A20 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D6 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D7 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D8 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D11 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D12 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D13 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D14 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D15 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D19 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D20 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D21 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D22 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D23 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D24 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D25 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 D26 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D27 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D28 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D29 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.249386 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.667802 4.023524 0.287289 2 1 0 6.799054 4.026331 1.366726 3 1 0 7.181565 4.894243 -0.108471 4 6 0 7.314901 2.743468 -0.287282 5 1 0 6.801138 1.872749 0.108478 6 1 0 7.183649 2.740661 -1.366719 7 6 0 5.192543 4.114288 -0.040720 8 1 0 4.638044 3.195601 0.053061 9 6 0 8.790161 2.652704 0.040727 10 1 0 9.344659 3.571391 -0.053054 11 6 0 9.412202 1.550824 0.398605 12 1 0 8.893860 0.615527 0.509452 13 1 0 10.467196 1.536092 0.594826 14 6 0 4.570501 5.216169 -0.398597 15 1 0 5.088843 6.151465 -0.509444 16 1 0 3.515507 5.230900 -0.594819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.162310 2.494214 3.053067 1.085693 0.000000 6 H 2.155824 3.045091 2.494214 1.087391 1.753794 7 C 1.514008 2.137644 2.137552 2.538571 2.763030 8 H 2.204595 2.661915 3.062838 2.736022 2.536136 9 C 2.538571 2.758555 2.763030 1.514008 2.137552 10 H 2.736022 2.950059 2.536135 2.204595 3.062838 11 C 3.695723 3.727457 4.051089 2.508289 2.646783 12 H 4.076657 4.093496 4.649859 2.766953 2.474040 13 H 4.551625 4.500265 4.750492 3.488960 3.713469 14 C 2.508289 3.081968 2.646783 3.695723 4.051089 15 H 2.766953 3.310745 2.474040 4.076657 4.649860 16 H 3.488960 4.010029 3.713469 4.551625 4.750493 6 7 8 9 10 6 H 0.000000 7 C 2.758555 0.000000 8 H 2.950059 1.077149 0.000000 9 C 2.137644 3.884033 4.187477 0.000000 10 H 2.661916 4.187476 4.722785 1.077149 0.000000 11 C 3.081968 4.956801 5.061351 1.314973 2.071534 12 H 3.310745 5.122867 4.997704 2.092976 3.042493 13 H 4.010029 5.905335 6.084940 2.089569 2.412941 14 C 3.727457 1.314973 2.071534 4.956801 5.061351 15 H 4.093497 2.092976 3.042493 5.122867 4.997704 16 H 4.500265 2.089569 2.412941 5.905335 6.084940 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073188 1.824860 0.000000 14 C 6.124733 6.378235 7.021458 0.000000 15 H 6.378235 6.794330 7.172710 1.075055 0.000000 16 H 7.021458 7.172710 7.961963 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598169 -0.369612 0.320051 2 1 0 0.391499 -0.517551 1.377322 3 1 0 0.699684 -1.349983 -0.135250 4 6 0 -0.598169 0.369612 -0.320051 5 1 0 -0.699684 1.349983 0.135249 6 1 0 -0.391499 0.517551 -1.377322 7 6 0 1.893882 0.397624 0.162899 8 1 0 1.827063 1.460702 0.323060 9 6 0 -1.893882 -0.397624 -0.162899 10 1 0 -1.827063 -1.460702 -0.323060 11 6 0 -3.056347 0.145196 0.125499 12 1 0 -3.163817 1.200779 0.298532 13 1 0 -3.951279 -0.442459 0.199600 14 6 0 3.056347 -0.145197 -0.125498 15 1 0 3.163817 -1.200779 -0.298532 16 1 0 3.951279 0.442459 -0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869096 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.025482 0.000945 0.000843 Ang= 2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862692 0.001064805 -0.000307639 2 1 -0.000083806 -0.000565453 -0.000430012 3 1 -0.000214278 0.000122095 0.001134564 4 6 0.000862686 -0.001064797 0.000307652 5 1 0.000214278 -0.000122094 -0.001134566 6 1 0.000083805 0.000565451 0.000430007 7 6 0.001849575 -0.001222963 0.001603770 8 1 -0.000196873 0.000360880 0.000950872 9 6 -0.001849581 0.001222967 -0.001603747 10 1 0.000196879 -0.000360887 -0.000950898 11 6 0.000459202 -0.001019961 0.001430619 12 1 0.000164776 0.000238635 -0.000161995 13 1 0.000065637 -0.000023847 0.000417324 14 6 -0.000459197 0.001019959 -0.001430614 15 1 -0.000164772 -0.000238637 0.000161976 16 1 -0.000065638 0.000023848 -0.000417314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849581 RMS 0.000816022 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 0.001459754 RMS 0.000504083 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465480D-03 EMin= 1.23155095D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845462 RMS(Int)= 0.03608762 Iteration 2 RMS(Cart)= 0.04752553 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A20 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 1.09590 0.00003 0.01577 -0.00536 0.01040 1.10630 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D6 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D7 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D8 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D11 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D12 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D13 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D14 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D15 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D18 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D19 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D20 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D21 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D22 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D23 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D24 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D25 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D26 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D27 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D28 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D29 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.428037 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.667544 3.976620 0.374430 2 1 0 6.798342 3.827052 1.444060 3 1 0 7.186294 4.895625 0.115743 4 6 0 7.315159 2.790372 -0.374422 5 1 0 6.796409 1.871367 -0.115735 6 1 0 7.184361 2.939940 -1.444052 7 6 0 5.199970 4.102594 0.062349 8 1 0 4.611999 3.225022 0.279568 9 6 0 8.782733 2.664399 -0.062342 10 1 0 9.370704 3.541970 -0.279561 11 6 0 9.365741 1.598214 0.443893 12 1 0 8.818979 0.705750 0.691141 13 1 0 10.420061 1.566307 0.644399 14 6 0 4.616963 5.168779 -0.443885 15 1 0 5.163725 6.061242 -0.691134 16 1 0 3.562642 5.200685 -0.644392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748366 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.165400 2.501533 3.058059 1.086549 0.000000 6 H 2.156080 3.045845 2.501533 1.087928 1.748365 7 C 1.505669 2.130690 2.139447 2.527196 2.749309 8 H 2.190699 2.549230 3.073230 2.814906 2.600056 9 C 2.527196 2.749331 2.749309 1.505669 2.139447 10 H 2.814906 3.109532 2.600056 2.190699 3.073230 11 C 3.597486 3.543951 3.966181 2.509137 2.643721 12 H 3.927794 3.793730 4.533409 2.782544 2.469919 13 H 4.468095 4.343648 4.671304 3.489520 3.715067 14 C 2.509137 3.181664 2.643721 3.597486 3.966181 15 H 2.782544 3.496089 2.469919 3.927794 4.533409 16 H 3.489520 4.088796 3.715067 4.468095 4.671304 6 7 8 9 10 6 H 0.000000 7 C 2.749331 0.000000 8 H 3.109531 1.078436 0.000000 9 C 2.130690 3.862660 4.222111 0.000000 10 H 2.549230 4.222111 4.801911 1.078436 0.000000 11 C 3.181664 4.875566 5.027083 1.316405 2.074029 12 H 3.496088 5.003114 4.920854 2.098894 3.048083 13 H 4.088796 5.832742 6.051283 2.094309 2.420350 14 C 3.543951 1.316405 2.074029 4.875565 5.027083 15 H 3.793730 2.098894 3.048083 5.003114 4.920854 16 H 4.343647 2.094309 2.420350 5.832742 6.051282 11 12 13 14 15 11 C 0.000000 12 H 1.075440 0.000000 13 H 1.073691 1.818299 0.000000 14 C 6.007327 6.234088 6.916510 0.000000 15 H 6.234088 6.629696 7.043945 1.075440 0.000000 16 H 6.916510 7.043945 7.867266 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561943 -0.265321 0.458985 2 1 0 0.272919 -0.100970 1.494862 3 1 0 0.664555 -1.338505 0.323577 4 6 0 -0.561943 0.265321 -0.458985 5 1 0 -0.664555 1.338505 -0.323577 6 1 0 -0.272919 0.100970 -1.494862 7 6 0 1.875335 0.420370 0.190904 8 1 0 1.856757 1.493881 0.292165 9 6 0 -1.875335 -0.420370 -0.190904 10 1 0 -1.856757 -1.493881 -0.292165 11 6 0 -2.994273 0.182665 0.151509 12 1 0 -3.057961 1.248530 0.279759 13 1 0 -3.903241 -0.360600 0.328861 14 6 0 2.994273 -0.182665 -0.151510 15 1 0 3.057961 -1.248530 -0.279759 16 1 0 3.903241 0.360600 -0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481240 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512946456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 0.085717 0.001581 0.002817 Ang= 9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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) = -231.692174743 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002018059 0.004061046 0.002980293 2 1 0.000061516 -0.000989426 -0.001066025 3 1 -0.000988209 -0.000592079 -0.000357253 4 6 -0.002018061 -0.004061046 -0.002980294 5 1 0.000988217 0.000592084 0.000357257 6 1 -0.000061533 0.000989431 0.001066017 7 6 -0.002341259 -0.000800104 -0.000526250 8 1 -0.000325628 0.001341032 0.000327292 9 6 0.002341271 0.000800082 0.000526238 10 1 0.000325624 -0.001341028 -0.000327279 11 6 -0.000005632 -0.000723131 0.001651558 12 1 -0.000870941 0.000833994 -0.001243396 13 1 -0.000015721 0.001067009 -0.000322425 14 6 0.000005638 0.000723131 -0.001651571 15 1 0.000870939 -0.000833993 0.001243403 16 1 0.000015719 -0.001067005 0.000322436 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061046 RMS 0.001427765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317654 RMS 0.000813546 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532962D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699653 RMS(Int)= 0.00211505 Iteration 2 RMS(Cart)= 0.00283414 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A20 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D6 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D7 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D8 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D11 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D12 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D13 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D14 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D15 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D16 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D19 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D20 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D21 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D22 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D23 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D24 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D25 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D26 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D27 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D28 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D29 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.213779 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.667320 3.950783 0.415692 2 1 0 6.801623 3.723215 1.469709 3 1 0 7.182605 4.885249 0.216604 4 6 0 7.315383 2.816210 -0.415685 5 1 0 6.800098 1.881743 -0.216597 6 1 0 7.181080 3.043777 -1.469702 7 6 0 5.199215 4.091131 0.105452 8 1 0 4.586051 3.252740 0.392695 9 6 0 8.783489 2.675861 -0.105445 10 1 0 9.396652 3.514253 -0.392688 11 6 0 9.338166 1.632057 0.472384 12 1 0 8.765703 0.769911 0.763125 13 1 0 10.392904 1.584452 0.666633 14 6 0 4.644537 5.134936 -0.472377 15 1 0 5.217000 5.997081 -0.763118 16 1 0 3.589799 5.182540 -0.666625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.167567 2.496928 3.058599 1.085533 0.000000 6 H 2.154372 3.040684 2.496928 1.086635 1.750926 7 C 1.507077 2.136416 2.139350 2.524912 2.747351 8 H 2.195330 2.508001 3.072164 2.879808 2.674486 9 C 2.524912 2.739681 2.747351 1.507077 2.139350 10 H 2.879808 3.200994 2.674486 2.195330 3.072164 11 C 3.537389 3.435353 3.910899 2.506498 2.641747 12 H 3.826469 3.616473 4.443073 2.771346 2.461632 13 H 4.420687 4.256352 4.626425 3.487087 3.711702 14 C 2.506498 3.227642 2.641747 3.537389 3.910899 15 H 2.771346 3.559075 2.461632 3.826469 4.443073 16 H 3.487087 4.124242 3.711702 4.420687 4.626425 6 7 8 9 10 6 H 0.000000 7 C 2.739681 0.000000 8 H 3.200994 1.077673 0.000000 9 C 2.136416 3.859338 4.266078 0.000000 10 H 2.508001 4.266077 4.881301 1.077673 0.000000 11 C 3.227642 4.828313 5.021510 1.315706 2.072301 12 H 3.559075 4.917609 4.875567 2.094607 3.043914 13 H 4.124242 5.794202 6.047956 2.092247 2.416363 14 C 3.435353 1.315706 2.072301 4.828313 5.021510 15 H 3.616473 2.094607 3.043914 4.917609 4.875567 16 H 4.256353 2.092247 2.416363 5.794202 6.047956 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073532 1.822243 0.000000 14 C 5.932359 6.128941 6.851788 0.000000 15 H 6.128941 6.499694 6.950214 1.074960 0.000000 16 H 6.851788 6.950214 7.810637 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541624 -0.153555 0.531669 2 1 0 0.208071 0.244945 1.485984 3 1 0 0.642733 -1.228347 0.645612 4 6 0 -0.541624 0.153555 -0.531669 5 1 0 -0.642733 1.228347 -0.645613 6 1 0 -0.208071 -0.244945 -1.485984 7 6 0 1.868335 0.456010 0.158111 8 1 0 1.893088 1.533349 0.147775 9 6 0 -1.868335 -0.456010 -0.158111 10 1 0 -1.893087 -1.533349 -0.147774 11 6 0 -2.954307 0.222505 0.144155 12 1 0 -2.976736 1.297180 0.133697 13 1 0 -3.875692 -0.265334 0.400153 14 6 0 2.954307 -0.222505 -0.144154 15 1 0 2.976736 -1.297180 -0.133696 16 1 0 3.875692 0.265334 -0.400153 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220177 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938099774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 0.086928 0.000968 0.002056 Ang= 9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692458175 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701708 0.001812856 0.001408086 2 1 -0.000219033 -0.000073904 -0.000653008 3 1 -0.000413447 -0.000335700 -0.000387916 4 6 -0.000701697 -0.001812868 -0.001408110 5 1 0.000413448 0.000335701 0.000387914 6 1 0.000219023 0.000073905 0.000653009 7 6 -0.001366879 -0.000354243 0.001663054 8 1 0.000143163 0.000187404 -0.000821645 9 6 0.001366867 0.000354276 -0.001662980 10 1 -0.000143155 -0.000187421 0.000821605 11 6 0.000428961 -0.001399733 -0.000261910 12 1 -0.000443997 0.000531367 0.000070854 13 1 -0.000111387 0.000623803 0.000435523 14 6 -0.000428965 0.001399743 0.000261934 15 1 0.000444002 -0.000531380 -0.000070881 16 1 0.000111388 -0.000623806 -0.000435530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812868 RMS 0.000802427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032719 RMS 0.000475289 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= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48882777D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14355 -0.00641 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A20 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D6 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D7 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D8 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D11 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D12 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D13 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D14 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D15 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D16 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D19 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D20 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D21 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D22 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D23 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D24 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D25 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D26 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D27 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D28 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D29 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025321 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.669986 3.951642 0.419413 2 1 0 6.812293 3.722096 1.470877 3 1 0 7.182369 4.885544 0.213858 4 6 0 7.312717 2.815350 -0.419406 5 1 0 6.800334 1.881448 -0.213850 6 1 0 7.170410 3.044896 -1.470870 7 6 0 5.197953 4.092268 0.117858 8 1 0 4.585988 3.248819 0.390213 9 6 0 8.784750 2.674724 -0.117850 10 1 0 9.396716 3.518173 -0.390205 11 6 0 9.335732 1.631864 0.466287 12 1 0 8.757623 0.774292 0.758707 13 1 0 10.386833 1.591948 0.680031 14 6 0 4.646971 5.135128 -0.466280 15 1 0 5.225080 5.992701 -0.758700 16 1 0 3.595870 5.175044 -0.680025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.168805 2.495282 3.058346 1.084879 0.000000 6 H 2.155407 3.039855 2.495282 1.085596 1.752332 7 C 1.509170 2.138641 2.139255 2.528122 2.750524 8 H 2.199514 2.519576 3.074275 2.877226 2.671690 9 C 2.528122 2.740735 2.750524 1.509170 2.139255 10 H 2.877226 3.191308 2.671690 2.199514 3.074275 11 C 3.534086 3.427246 3.909875 2.505530 2.636877 12 H 3.816924 3.602922 4.436292 2.764349 2.450029 13 H 4.410332 4.235599 4.618840 3.486497 3.707534 14 C 2.505530 3.230767 2.636877 3.534086 3.909875 15 H 2.764349 3.556108 2.450029 3.816923 4.436292 16 H 3.486497 4.133136 3.707534 4.410332 4.618840 6 7 8 9 10 6 H 0.000000 7 C 2.740735 0.000000 8 H 3.191308 1.077072 0.000000 9 C 2.138641 3.863950 4.268175 0.000000 10 H 2.519576 4.268175 4.881056 1.077072 0.000000 11 C 3.230767 4.826614 5.018008 1.316189 2.072548 12 H 3.556108 4.908249 4.864321 2.093020 3.042585 13 H 4.133136 5.787238 6.039787 2.091815 2.415798 14 C 3.427246 1.316189 2.072548 4.826614 5.018008 15 H 3.602922 2.093020 3.042585 4.908249 4.864321 16 H 4.235599 2.091815 2.415798 5.787237 6.039787 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073356 1.824576 0.000000 14 C 5.926805 6.116776 6.842088 0.000000 15 H 6.116776 6.481757 6.933993 1.074779 0.000000 16 H 6.842088 6.933993 7.797789 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540491 -0.154144 0.534863 2 1 0 0.201469 0.242371 1.486892 3 1 0 0.643983 -1.228587 0.643607 4 6 0 -0.540491 0.154144 -0.534863 5 1 0 -0.643983 1.228587 -0.643607 6 1 0 -0.201469 -0.242371 -1.486891 7 6 0 1.869413 0.458581 0.165907 8 1 0 1.892253 1.535059 0.138383 9 6 0 -1.869413 -0.458581 -0.165906 10 1 0 -1.892253 -1.535059 -0.138383 11 6 0 -2.951443 0.223958 0.143457 12 1 0 -2.966315 1.298592 0.133900 13 1 0 -3.867097 -0.261665 0.422458 14 6 0 2.951443 -0.223958 -0.143457 15 1 0 2.966315 -1.298592 -0.133900 16 1 0 3.867097 0.261665 -0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578622053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000040 0.000133 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171894 0.000573689 0.000933128 2 1 0.000071698 0.000039133 -0.000013896 3 1 -0.000162551 -0.000018961 -0.000063602 4 6 0.000171886 -0.000573682 -0.000933110 5 1 0.000162550 0.000018961 0.000063602 6 1 -0.000071694 -0.000039133 0.000013897 7 6 0.000227490 -0.000341032 -0.000872242 8 1 0.000047884 0.000187334 0.000250910 9 6 -0.000227484 0.000341023 0.000872210 10 1 -0.000047886 -0.000187332 -0.000250901 11 6 -0.000094647 0.000096196 0.000323600 12 1 0.000025307 0.000020473 -0.000229181 13 1 0.000078777 -0.000127170 -0.000274568 14 6 0.000094650 -0.000096205 -0.000323617 15 1 -0.000025307 -0.000020470 0.000229186 16 1 -0.000078780 0.000127177 0.000274583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933128 RMS 0.000327269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552726 RMS 0.000150747 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94945114D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28974 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253629 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A20 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D6 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D7 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D8 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D11 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D12 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D13 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D14 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D15 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D19 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D20 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D21 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D22 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D23 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D24 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D25 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D26 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D27 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D28 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D29 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.032181 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.668415 3.956039 0.413075 2 1 0 6.809362 3.739126 1.467345 3 1 0 7.178685 4.888613 0.197203 4 6 0 7.314288 2.810953 -0.413068 5 1 0 6.804018 1.878380 -0.197195 6 1 0 7.173342 3.027867 -1.467338 7 6 0 5.196774 4.092026 0.107264 8 1 0 4.586994 3.245798 0.375117 9 6 0 8.785929 2.674966 -0.107257 10 1 0 9.395709 3.521194 -0.375110 11 6 0 9.340397 1.627107 0.464654 12 1 0 8.764746 0.764382 0.746086 13 1 0 10.392494 1.585922 0.673331 14 6 0 4.642306 5.139885 -0.464647 15 1 0 5.217957 6.002610 -0.746079 16 1 0 3.590209 5.181070 -0.673324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.169674 2.496617 3.058991 1.084744 0.000000 6 H 2.156944 3.041502 2.496617 1.085543 1.752422 7 C 1.509219 2.138877 2.137898 2.528983 2.752483 8 H 2.199590 2.524926 3.073655 2.872013 2.666941 9 C 2.528983 2.742011 2.752483 1.509219 2.137898 10 H 2.872013 3.182975 2.666941 2.199590 3.073655 11 C 3.544866 3.445599 3.921983 2.505396 2.633325 12 H 3.833037 3.632195 4.452656 2.763317 2.444427 13 H 4.421985 4.255065 4.632821 3.486591 3.704120 14 C 2.505396 3.223484 2.633325 3.544866 3.921983 15 H 2.763317 3.543328 2.444427 3.833037 4.452656 16 H 3.486591 4.126089 3.704120 4.421985 4.632821 6 7 8 9 10 6 H 0.000000 7 C 2.742011 0.000000 8 H 3.182975 1.076884 0.000000 9 C 2.138877 3.864727 4.264926 0.000000 10 H 2.524926 4.264926 4.874672 1.076884 0.000000 11 C 3.223484 4.834581 5.022253 1.316254 2.072638 12 H 3.543328 4.920542 4.873260 2.092600 3.042237 13 H 4.126089 5.796248 6.045490 2.091981 2.416213 14 C 3.445599 1.316254 2.072638 4.834580 5.022253 15 H 3.632195 2.092600 3.042237 4.920542 4.873259 16 H 4.255065 2.091981 2.416213 5.796248 6.045490 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073382 1.824770 0.000000 14 C 5.939299 6.132326 6.854948 0.000000 15 H 6.132326 6.499639 6.949654 1.074650 0.000000 16 H 6.854948 6.949654 7.810867 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 -0.175225 0.524623 2 1 0 0.212950 0.181113 1.494836 3 1 0 0.651189 -1.252883 0.587872 4 6 0 -0.544782 0.175225 -0.524623 5 1 0 -0.651189 1.252883 -0.587872 6 1 0 -0.212950 -0.181113 -1.494836 7 6 0 1.870761 0.452826 0.170966 8 1 0 1.889698 1.529540 0.173657 9 6 0 -1.870761 -0.452826 -0.170966 10 1 0 -1.889698 -1.529540 -0.173656 11 6 0 -2.958021 0.217310 0.147325 12 1 0 -2.977738 1.291691 0.161055 13 1 0 -3.874369 -0.278775 0.404923 14 6 0 2.958021 -0.217310 -0.147325 15 1 0 2.977737 -1.291691 -0.161055 16 1 0 3.874369 0.278775 -0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364497 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628345268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015911 -0.000239 -0.000295 Ang= -1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225117 0.000092861 -0.000050893 2 1 0.000020881 -0.000088698 0.000001344 3 1 0.000040328 -0.000002176 -0.000012760 4 6 0.000225118 -0.000092861 0.000050889 5 1 -0.000040327 0.000002176 0.000012761 6 1 -0.000020882 0.000088699 -0.000001345 7 6 0.000110368 0.000161987 -0.000054044 8 1 0.000005958 -0.000033205 0.000029963 9 6 -0.000110368 -0.000161991 0.000054039 10 1 -0.000005959 0.000033207 -0.000029958 11 6 -0.000048932 0.000152198 -0.000013072 12 1 0.000013479 -0.000004163 -0.000002351 13 1 -0.000001942 -0.000015955 -0.000017100 14 6 0.000048932 -0.000152197 0.000013075 15 1 -0.000013479 0.000004164 0.000002354 16 1 0.000001943 0.000015953 0.000017096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225118 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151904 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18216039D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325349 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A20 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D6 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D7 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D8 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D11 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D12 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D13 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D14 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D15 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D18 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D19 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D20 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D21 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D22 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D23 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D24 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D25 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D26 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D27 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D28 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D29 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009014 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.668545 3.954996 0.414663 2 1 0 6.809489 3.734356 1.468176 3 1 0 7.179392 4.887927 0.201588 4 6 0 7.314159 2.811996 -0.414655 5 1 0 6.803311 1.879066 -0.201581 6 1 0 7.173214 3.032637 -1.468169 7 6 0 5.197252 4.091891 0.109093 8 1 0 4.586885 3.246824 0.379421 9 6 0 8.785451 2.675101 -0.109085 10 1 0 9.395819 3.520168 -0.379413 11 6 0 9.339147 1.628577 0.465726 12 1 0 8.762964 0.767013 0.749598 13 1 0 10.391298 1.586975 0.674036 14 6 0 4.643556 5.138415 -0.465719 15 1 0 5.219739 5.999980 -0.749591 16 1 0 3.591405 5.180017 -0.674028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.751825 8 H 2.199104 2.522508 3.073424 2.873614 2.668497 9 C 2.528584 2.741204 2.751825 1.508912 2.138014 10 H 2.873614 3.185681 2.668497 2.199104 3.073424 11 C 3.542168 3.440695 3.918887 2.505221 2.634105 12 H 3.829101 3.624575 4.448589 2.763418 2.445740 13 H 4.419694 4.251030 4.629885 3.486361 3.704818 14 C 2.505221 3.225306 2.634105 3.542168 3.918887 15 H 2.763418 3.546667 2.445740 3.829101 4.448589 16 H 3.486361 4.127353 3.704818 4.419694 4.629885 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876104 1.076924 0.000000 11 C 3.225306 4.832225 5.020973 1.316131 2.072580 12 H 3.546667 4.917252 4.870948 2.092521 3.042209 13 H 4.127353 5.794125 6.044263 2.091899 2.416189 14 C 3.440695 1.316131 2.072580 4.832225 5.020973 15 H 3.624575 2.092521 3.042209 4.917252 4.870948 16 H 4.251030 2.091899 2.416189 5.794125 6.044263 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169748 0.527397 2 1 0 0.210047 0.197587 1.492832 3 1 0 0.649511 -1.246742 0.602559 4 6 0 -0.543872 0.169748 -0.527397 5 1 0 -0.649511 1.246742 -0.602559 6 1 0 -0.210047 -0.197587 -1.492832 7 6 0 1.870200 0.454176 0.169087 8 1 0 1.890260 1.530906 0.165356 9 6 0 -1.870200 -0.454176 -0.169087 10 1 0 -1.890260 -1.530906 -0.165356 11 6 0 -2.956243 0.218949 0.146530 12 1 0 -2.974881 1.293409 0.153823 13 1 0 -3.872959 -0.274552 0.407748 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974881 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977080961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt1_anti2_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004163 0.000056 0.000067 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053822 0.000047017 0.000036899 2 1 0.000003654 0.000000662 -0.000000443 3 1 0.000013780 -0.000014318 -0.000000713 4 6 0.000053822 -0.000047016 -0.000036900 5 1 -0.000013779 0.000014317 0.000000713 6 1 -0.000003654 -0.000000662 0.000000443 7 6 0.000023629 -0.000014605 -0.000000325 8 1 -0.000006133 -0.000003141 0.000007654 9 6 -0.000023629 0.000014606 0.000000328 10 1 0.000006133 0.000003140 -0.000007656 11 6 0.000023274 -0.000013621 0.000000038 12 1 -0.000000993 -0.000006400 0.000000937 13 1 -0.000003810 0.000001463 0.000006360 14 6 -0.000023274 0.000013621 -0.000000039 15 1 0.000000993 0.000006399 -0.000000938 16 1 0.000003809 -0.000001463 -0.000006359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053822 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 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= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203022D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D8 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D11 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D12 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D13 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D14 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D15 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D19 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D20 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D21 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D22 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D23 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D24 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D25 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D26 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D27 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D28 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D29 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9726 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6797 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6797 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8675 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.2398 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.9374 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -55.8156 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 125.2257 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -174.2692 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 174.2692 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -6.7722 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 55.8156 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -125.2257 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -1.0921 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1899 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 1.0921 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -179.1081 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.9897 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.668545 3.954996 0.414663 2 1 0 6.809489 3.734356 1.468176 3 1 0 7.179392 4.887927 0.201588 4 6 0 7.314159 2.811996 -0.414655 5 1 0 6.803311 1.879066 -0.201581 6 1 0 7.173214 3.032637 -1.468169 7 6 0 5.197252 4.091891 0.109093 8 1 0 4.586885 3.246824 0.379421 9 6 0 8.785451 2.675101 -0.109085 10 1 0 9.395819 3.520168 -0.379413 11 6 0 9.339147 1.628577 0.465726 12 1 0 8.762964 0.767013 0.749598 13 1 0 10.391298 1.586975 0.674036 14 6 0 4.643556 5.138415 -0.465719 15 1 0 5.219739 5.999980 -0.749591 16 1 0 3.591405 5.180017 -0.674028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 1.508912 2.138749 2.138014 2.528584 2.751825 8 H 2.199104 2.522508 3.073424 2.873614 2.668497 9 C 2.528584 2.741204 2.751825 1.508912 2.138014 10 H 2.873614 3.185681 2.668497 2.199104 3.073424 11 C 3.542168 3.440695 3.918887 2.505221 2.634105 12 H 3.829101 3.624575 4.448589 2.763418 2.445740 13 H 4.419694 4.251030 4.629885 3.486361 3.704818 14 C 2.505221 3.225306 2.634105 3.542168 3.918887 15 H 2.763418 3.546667 2.445740 3.829101 4.448589 16 H 3.486361 4.127353 3.704818 4.419694 4.629885 6 7 8 9 10 6 H 0.000000 7 C 2.741204 0.000000 8 H 3.185681 1.076924 0.000000 9 C 2.138749 3.863944 4.265380 0.000000 10 H 2.522508 4.265380 4.876104 1.076924 0.000000 11 C 3.225306 4.832225 5.020973 1.316131 2.072580 12 H 3.546667 4.917252 4.870948 2.092521 3.042209 13 H 4.127353 5.794125 6.044263 2.091899 2.416189 14 C 3.440695 1.316131 2.072580 4.832225 5.020973 15 H 3.624575 2.092521 3.042209 4.917252 4.870948 16 H 4.251030 2.091899 2.416189 5.794125 6.044263 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 -0.169748 0.527397 2 1 0 0.210047 0.197587 1.492832 3 1 0 0.649511 -1.246742 0.602559 4 6 0 -0.543872 0.169748 -0.527397 5 1 0 -0.649511 1.246742 -0.602559 6 1 0 -0.210047 -0.197587 -1.492832 7 6 0 1.870200 0.454176 0.169087 8 1 0 1.890260 1.530906 0.165356 9 6 0 -1.870200 -0.454176 -0.169087 10 1 0 -1.890260 -1.530906 -0.165356 11 6 0 -2.956243 0.218949 0.146530 12 1 0 -2.974881 1.293409 0.153823 13 1 0 -3.872959 -0.274552 0.407748 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974881 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.043498 -0.049134 2 H 0.382656 0.500985 -0.022574 -0.049134 -0.001045 0.003368 3 H 0.391661 -0.022574 0.499274 -0.043498 0.002813 -0.001045 4 C 0.234554 -0.049134 -0.043498 5.462989 0.391661 0.382656 5 H -0.043498 -0.001045 0.002813 0.391661 0.499274 -0.022574 6 H -0.049134 0.003368 -0.001045 0.382656 -0.022574 0.500985 7 C 0.273842 -0.045509 -0.049643 -0.082180 -0.000107 0.000959 8 H -0.040147 -0.000553 0.002211 -0.000137 0.001403 0.000209 9 C -0.082180 0.000959 -0.000107 0.273842 -0.049643 -0.045509 10 H -0.000137 0.000209 0.001403 -0.040147 0.002211 -0.000553 11 C 0.000763 0.000918 0.000182 -0.080102 0.001785 0.000950 12 H 0.000056 0.000062 0.000003 -0.001951 0.002263 0.000058 13 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 14 C -0.080102 0.000950 0.001785 0.000763 0.000182 0.000918 15 H -0.001951 0.000058 0.002263 0.000056 0.000003 0.000062 16 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 7 8 9 10 11 12 1 C 0.273842 -0.040147 -0.082180 -0.000137 0.000763 0.000056 2 H -0.045509 -0.000553 0.000959 0.000209 0.000918 0.000062 3 H -0.049643 0.002211 -0.000107 0.001403 0.000182 0.000003 4 C -0.082180 -0.000137 0.273842 -0.040147 -0.080102 -0.001951 5 H -0.000107 0.001403 -0.049643 0.002211 0.001785 0.002263 6 H 0.000959 0.000209 -0.045509 -0.000553 0.000950 0.000058 7 C 5.268853 0.398238 0.004460 -0.000032 -0.000055 -0.000001 8 H 0.398238 0.459301 -0.000032 0.000000 0.000002 0.000000 9 C 0.004460 -0.000032 5.268853 0.398238 0.544571 -0.054808 10 H -0.000032 0.000000 0.398238 0.459301 -0.040980 0.002310 11 C -0.000055 0.000002 0.544571 -0.040980 5.195556 0.399805 12 H -0.000001 0.000000 -0.054808 0.002310 0.399805 0.469531 13 H 0.000001 0.000000 -0.051141 -0.002115 0.396010 -0.021668 14 C 0.544571 -0.040980 -0.000055 0.000002 0.000000 0.000000 15 H -0.054808 0.002310 -0.000001 0.000000 0.000000 0.000000 16 H -0.051141 -0.002115 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000070 -0.080102 -0.001951 0.002628 2 H -0.000010 0.000950 0.000058 -0.000059 3 H 0.000000 0.001785 0.002263 0.000055 4 C 0.002628 0.000763 0.000056 -0.000070 5 H 0.000055 0.000182 0.000003 0.000000 6 H -0.000059 0.000918 0.000062 -0.000010 7 C 0.000001 0.544571 -0.054808 -0.051141 8 H 0.000000 -0.040980 0.002310 -0.002115 9 C -0.051141 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.399805 0.396010 15 H 0.000000 0.399805 0.469531 -0.021668 16 H 0.000000 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.204339 13 H 0.210218 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C 0.012842 11 C -0.004848 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= -36.2173 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0228 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977080961D+02 E-N=-9.643706280693D+02 KE= 2.312831655505D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RHF|3-21G|C6H10|RW1813|09-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,6.6685445862,3.9549963806,0.414662779|H,6.809489351 4,3.7343556779,1.4681762769|H,7.1793918975,4.8879267417,0.2015884888|C ,7.3141586631,2.8119958906,-0.4146554963|H,6.8033113392,1.8790655336,- 0.2015812187|H,7.1732139091,3.0326366027,-1.4681689944|C,5.1972523757, 4.091891192,0.109092741|H,4.5868846175,3.2468242007,0.3794207375|C,8.7 854508712,2.6751010677,-0.1090854525|H,9.3958186322,3.5201680627,-0.37 94134309|C,9.3391473643,1.6285769535,0.4657262341|H,8.7629637733,0.767 0126084,0.7495983059|H,10.3912984951,1.5869751073,0.6740356364|C,4.643 5558736,5.1384153069,-0.4657189353|H,5.2197394573,5.9999796593,-0.7495 910007|H,3.5914047432,5.1800171443,-0.6740283409||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole= 0.,0.,0.|Quadrupole=0.8187322,0.8269886,-1.6457208,1.0117495,0.4498458 ,-1.7482678|PG=C01 [X(C6H10)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:43:21 2015.