Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5288. 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\Attempt Anti 1 structure.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 0.55211 1.44921 0.10522 H 0.91959 0.4443 0.10844 H 0.91685 1.95958 -0.7616 C 1.03799 2.17752 1.37214 H 0.67051 3.18243 1.36893 H 0.67325 1.66714 2.23897 C -0.98761 1.43266 0.08126 H -1.53692 1.42461 0.99946 C -1.64686 1.42829 -1.10278 H -1.09756 1.43634 -2.02099 H -2.71667 1.4168 -1.11943 C 2.57771 2.19407 1.39611 H 3.12847 1.39851 0.93931 C 3.23511 3.21623 1.99576 H 2.68436 4.01178 2.45256 H 4.30492 3.22772 2.01241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -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(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 0.0002 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0001 estimate D2E/DX2 ! ! D26 D(4,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552110 1.449207 0.105224 2 1 0 0.919591 0.444296 0.108437 3 1 0 0.916848 1.959583 -0.761599 4 6 0 1.037988 2.177518 1.372145 5 1 0 0.670508 3.182429 1.368932 6 1 0 0.673250 1.667142 2.238968 7 6 0 -0.987614 1.432660 0.081258 8 1 0 -1.536916 1.424608 0.999464 9 6 0 -1.646858 1.428295 -1.102780 10 1 0 -1.097557 1.436344 -2.020986 11 1 0 -2.716667 1.416798 -1.119432 12 6 0 2.577713 2.194066 1.396111 13 1 0 3.128469 1.398515 0.939311 14 6 0 3.235115 3.216227 1.995758 15 1 0 2.684359 4.011777 2.452560 16 1 0 4.304923 3.227724 2.012410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.509019 3.003658 2.640315 3.727598 3.815302 10 H 2.691159 3.096367 2.432625 4.077159 4.203143 11 H 3.490808 3.959267 3.691218 4.569910 4.558767 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203143 2.691159 2.432624 16 H 4.569911 4.778395 4.558768 3.490808 3.691218 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 4.075197 1.355200 2.105120 0.000000 10 H 4.619117 2.105120 3.052261 1.070000 0.000000 11 H 4.778395 2.105120 2.425200 1.070000 1.853294 12 C 2.148263 3.875582 4.204707 4.967682 5.075264 13 H 2.790944 4.204707 4.665845 5.193724 5.159853 14 C 3.003658 4.967682 5.193724 6.052379 6.170434 15 H 3.096367 5.075264 5.159853 6.170434 6.399090 16 H 3.959267 5.912915 6.197126 6.954571 6.975967 11 12 13 14 15 11 H 0.000000 12 C 5.912914 0.000000 13 H 6.197126 1.070000 0.000000 14 C 6.954571 1.355200 2.105120 0.000000 15 H 6.975967 2.105120 3.052261 1.070000 0.000000 16 H 7.898773 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366470 0.677200 0.204111 2 1 0 -0.979833 0.750818 1.077762 3 1 0 -0.979833 0.750818 -0.669541 4 6 0 0.366470 -0.677200 0.204111 5 1 0 0.979833 -0.750818 -0.669541 6 1 0 0.979833 -0.750818 1.077762 7 6 0 0.666157 1.819689 0.204111 8 1 0 1.620250 1.678487 0.667435 9 6 0 0.366470 3.003918 -0.382708 10 1 0 -0.587624 3.145121 -0.846030 11 1 0 1.083945 3.797725 -0.382709 12 6 0 -0.666157 -1.819689 0.204111 13 1 0 -1.620250 -1.678487 0.667435 14 6 0 -0.366470 -3.003918 -0.382708 15 1 0 0.587624 -3.145121 -0.846030 16 1 0 -1.083945 -3.797725 -0.382709 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999510 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228515929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423475 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.385055 0.390349 0.235495 -0.043420 -0.047788 2 H 0.385055 0.500974 -0.022764 -0.047788 0.003161 -0.001736 3 H 0.390349 -0.022764 0.482023 -0.043420 -0.001327 0.003161 4 C 0.235495 -0.047788 -0.043420 5.451894 0.390349 0.385055 5 H -0.043420 0.003161 -0.001327 0.390349 0.482023 -0.022764 6 H -0.047788 -0.001736 0.003161 0.385055 -0.022764 0.500974 7 C 0.277474 -0.046700 -0.044267 -0.079922 0.000213 -0.000954 8 H -0.032732 0.001077 0.001708 -0.002079 0.000480 0.001798 9 C -0.085221 -0.001315 -0.000123 0.002988 0.000156 0.000064 10 H -0.001515 0.000265 0.001594 0.000022 0.000007 0.000001 11 H 0.002660 -0.000060 0.000062 -0.000073 -0.000003 0.000001 12 C -0.079922 -0.000954 0.000213 0.277474 -0.044267 -0.046700 13 H -0.002079 0.001798 0.000480 -0.032732 0.001708 0.001077 14 C 0.002988 0.000064 0.000156 -0.085221 -0.000123 -0.001315 15 H 0.000022 0.000001 0.000007 -0.001515 0.001594 0.000265 16 H -0.000073 0.000001 -0.000003 0.002660 0.000062 -0.000060 7 8 9 10 11 12 1 C 0.277474 -0.032732 -0.085221 -0.001515 0.002660 -0.079922 2 H -0.046700 0.001077 -0.001315 0.000265 -0.000060 -0.000954 3 H -0.044267 0.001708 -0.000123 0.001594 0.000062 0.000213 4 C -0.079922 -0.002079 0.002988 0.000022 -0.000073 0.277474 5 H 0.000213 0.000480 0.000156 0.000007 -0.000003 -0.044267 6 H -0.000954 0.001798 0.000064 0.000001 0.000001 -0.046700 7 C 5.279350 0.398170 0.540279 -0.054058 -0.051098 0.004623 8 H 0.398170 0.446715 -0.038747 0.001977 -0.001298 0.000011 9 C 0.540279 -0.038747 5.213507 0.400240 0.393695 -0.000070 10 H -0.054058 0.001977 0.400240 0.462601 -0.018942 0.000000 11 H -0.051098 -0.001298 0.393695 -0.018942 0.465166 0.000000 12 C 0.004623 0.000011 -0.000070 0.000000 0.000000 5.279350 13 H 0.000011 0.000002 -0.000001 0.000000 0.000000 0.398170 14 C -0.000070 -0.000001 0.000000 0.000000 0.000000 0.540279 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 13 14 15 16 1 C -0.002079 0.002988 0.000022 -0.000073 2 H 0.001798 0.000064 0.000001 0.000001 3 H 0.000480 0.000156 0.000007 -0.000003 4 C -0.032732 -0.085221 -0.001515 0.002660 5 H 0.001708 -0.000123 0.001594 0.000062 6 H 0.001077 -0.001315 0.000265 -0.000060 7 C 0.000011 -0.000070 0.000000 0.000000 8 H 0.000002 -0.000001 0.000000 0.000000 9 C -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.453186 2 H 0.228921 3 H 0.232151 4 C -0.453186 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 H 0.222919 9 C -0.425453 10 H 0.207809 11 H 0.209889 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 9 C -0.007755 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9936 YY= -39.7212 ZZ= -40.8261 XY= 0.3649 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1867 YY= -0.5409 ZZ= -1.6458 XY= 0.3649 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3129 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.4817 XYZ= 4.5535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.5409 YYYY= -1065.4821 ZZZZ= -82.5186 XXXY= -74.6271 XXXZ= 0.0000 YYYX= -57.3504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -189.6354 XXZZ= -34.2691 YYZZ= -212.3281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -33.4432 N-N= 2.110228515929D+02 E-N=-9.601092181055D+02 KE= 2.311245366028D+02 Symmetry A KE= 1.168878139505D+02 Symmetry B KE= 1.142367226523D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029866336 0.008333494 0.020592609 2 1 0.004665982 -0.010246420 -0.000285219 3 1 0.003135189 0.002279697 -0.008311788 4 6 0.029875691 -0.013501900 -0.017625052 5 1 -0.003154373 0.008318998 0.002226310 6 1 -0.004638509 -0.004931850 0.009000164 7 6 -0.006495506 -0.001814750 -0.060604678 8 1 0.001937171 -0.001041364 0.004540944 9 6 0.018801715 0.000790613 0.051083514 10 1 -0.003021948 0.000527811 -0.004252412 11 1 -0.002060496 -0.000384683 -0.005431585 12 6 0.006405679 0.051442647 0.032109707 13 1 -0.001927228 -0.004451932 -0.001386845 14 6 -0.018723922 -0.043769711 -0.026406100 15 1 0.003013849 0.003946807 0.001683210 16 1 0.002053042 0.004502544 0.003067222 ------------------------------------------------------------------- Cartesian Forces: Max 0.060604678 RMS 0.018669682 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 0.042847558 RMS 0.009129281 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=-1.52241094D-02 EMin= 2.36823365D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859827 RMS(Int)= 0.00198806 Iteration 2 RMS(Cart)= 0.00257178 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R11 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A3 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A4 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A17 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D2 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D3 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D4 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D5 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D6 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D7 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D8 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D9 3.14159 0.00047 0.00000 0.00706 0.00701 -3.13459 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D12 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D13 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D19 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D20 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D21 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D22 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D23 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D24 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D25 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D26 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D27 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D28 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D29 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.165555 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537877 1.447516 0.104291 2 1 0 0.919829 0.431619 0.102957 3 1 0 0.913761 1.955933 -0.773917 4 6 0 1.052225 2.177510 1.374054 5 1 0 0.673586 3.191236 1.378289 6 1 0 0.673038 1.665484 2.252679 7 6 0 -0.983950 1.406481 0.027722 8 1 0 -1.513660 1.346228 0.960029 9 6 0 -1.661108 1.436273 -1.098326 10 1 0 -1.157089 1.504967 -2.042940 11 1 0 -2.733272 1.396301 -1.105745 12 6 0 2.574036 2.227094 1.445715 13 1 0 3.105365 1.392996 1.026919 14 6 0 3.249349 3.216441 1.986600 15 1 0 2.743669 4.065493 2.404270 16 1 0 4.321605 3.205616 2.023186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085328 0.000000 3 H 1.082139 1.758544 0.000000 4 C 1.552335 2.163643 2.163804 0.000000 5 H 2.163804 3.050015 2.493120 1.082139 0.000000 6 H 2.163643 2.490910 3.050015 1.085328 1.758544 7 C 1.524304 2.140185 2.132095 2.559903 2.785105 8 H 2.225163 2.737326 3.044779 2.728775 2.891892 9 C 2.506381 3.018881 2.646741 3.744899 3.829401 10 H 2.736203 3.173411 2.470264 4.124224 4.230801 11 H 3.488154 3.966953 3.704611 4.592349 4.582455 12 C 2.559903 2.786239 2.785105 1.524304 2.132095 13 H 2.728775 2.560179 2.891892 2.225163 3.044779 14 C 3.744899 4.090233 3.829401 2.506381 2.646741 15 H 4.124224 4.671988 4.230801 2.736203 2.470264 16 H 4.592349 4.791076 4.582455 3.488154 3.704611 6 7 8 9 10 6 H 0.000000 7 C 2.786239 0.000000 8 H 2.560179 1.073974 0.000000 9 C 4.090233 1.314311 2.065592 0.000000 10 H 4.671988 2.080220 3.028227 1.072870 0.000000 11 H 4.791076 2.084460 2.399454 1.072934 1.836980 12 C 2.140185 3.917062 4.209641 5.003397 5.158824 13 H 2.737326 4.209641 4.619747 5.218985 5.254054 14 C 3.018881 5.003397 5.218985 6.066165 6.211524 15 H 3.173411 5.158824 5.254054 6.211524 6.445919 16 H 3.966953 5.947073 6.215943 6.976192 7.031477 11 12 13 14 15 11 H 0.000000 12 C 5.947073 0.000000 13 H 6.215943 1.073974 0.000000 14 C 6.976192 1.314311 2.065592 0.000000 15 H 7.031477 2.080220 3.028227 1.072870 0.000000 16 H 7.926860 2.084460 2.399454 1.072934 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426631 0.648399 0.206762 2 1 0 -1.060560 0.652970 1.087699 3 1 0 -1.059697 0.656471 -0.670841 4 6 0 0.426631 -0.648399 0.206762 5 1 0 1.059697 -0.656471 -0.670841 6 1 0 1.060560 -0.652970 1.087699 7 6 0 0.426631 1.911499 0.201834 8 1 0 1.367400 1.861648 0.717479 9 6 0 0.071539 3.032239 -0.385759 10 1 0 -0.858817 3.106429 -0.914893 11 1 0 0.700427 3.901049 -0.356472 12 6 0 -0.426631 -1.911499 0.201834 13 1 0 -1.367400 -1.861648 0.717479 14 6 0 -0.071539 -3.032239 -0.385759 15 1 0 0.858817 -3.106429 -0.914893 16 1 0 -0.700427 -3.901049 -0.356472 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799291 1.2947870 1.2732419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483135070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998622 0.000000 0.000000 -0.052479 Ang= -6.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005225146 0.003025895 0.003772859 2 1 0.001215355 -0.000595645 0.000070540 3 1 0.002548530 -0.001322664 -0.001379305 4 6 0.005222780 -0.001718689 -0.004523421 5 1 -0.002547073 0.000517479 0.001841620 6 1 -0.001213617 -0.000364508 0.000480753 7 6 0.006345270 0.001023738 0.001276147 8 1 0.000562426 -0.001476869 0.002545530 9 6 -0.000034194 0.001043564 0.001369290 10 1 -0.002034647 0.000240777 -0.002550515 11 1 0.000001441 -0.000248095 -0.002170611 12 6 -0.006346031 -0.000603299 -0.001517552 13 1 -0.000554424 -0.002944445 -0.000006934 14 6 0.000033493 -0.000656376 -0.001591603 15 1 0.002029995 0.002329614 0.001074667 16 1 -0.000004159 0.001749523 0.001308532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346031 RMS 0.002354374 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 0.004871728 RMS 0.001852888 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=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-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 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020239D-03 EMin= 2.34631043D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253930 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997611 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R2 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R9 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R10 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R11 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A3 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A4 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A12 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A13 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A14 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A17 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D2 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D3 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D4 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D5 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D6 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D7 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D8 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D9 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D10 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D11 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D12 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D13 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D14 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D15 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D16 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D17 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D18 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D19 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D20 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D21 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D22 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D23 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D24 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D25 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D26 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D27 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D28 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 D29 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.489833 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559467 1.422802 0.114552 2 1 0 0.965663 0.413468 0.121043 3 1 0 0.956782 1.931169 -0.757956 4 6 0 1.030718 2.156131 1.390259 5 1 0 0.630658 3.164850 1.391698 6 1 0 0.627282 1.640589 2.259309 7 6 0 -0.949771 1.351042 0.022702 8 1 0 -1.460831 1.120785 0.942634 9 6 0 -1.642775 1.526461 -1.080965 10 1 0 -1.170683 1.764176 -2.017066 11 1 0 -2.712270 1.438611 -1.096346 12 6 0 2.540000 2.203388 1.496177 13 1 0 3.053123 1.294223 1.230470 14 6 0 3.230798 3.246864 1.899988 15 1 0 2.756598 4.173858 2.167345 16 1 0 4.300503 3.218772 1.981940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.085157 1.753891 0.000000 4 C 1.545082 2.156853 2.161227 0.000000 5 H 2.161227 3.049081 2.499868 1.085157 0.000000 6 H 2.156853 2.488474 3.049081 1.088022 1.753891 7 C 1.513732 2.134854 2.140307 2.537856 2.767996 8 H 2.204210 2.657665 3.064895 2.734982 2.958748 9 C 2.507962 3.080183 2.650626 3.694726 3.737228 10 H 2.766541 3.310574 2.477771 4.075495 4.101998 11 H 3.488665 4.007511 3.717399 4.550604 4.510590 12 C 2.537856 2.751970 2.767996 1.513732 2.140307 13 H 2.734982 2.522706 2.958748 2.204210 3.064895 14 C 3.694726 4.040249 3.737228 2.507962 2.650626 15 H 4.075495 4.640618 4.101998 2.766541 2.477771 16 H 4.550604 4.738546 4.510590 3.488665 3.717399 6 7 8 9 10 6 H 0.000000 7 C 2.751970 0.000000 8 H 2.522706 1.077254 0.000000 9 C 4.040249 1.314956 2.071866 0.000000 10 H 4.640618 2.092878 3.042690 1.075018 0.000000 11 H 4.738546 2.089579 2.413411 1.073207 1.824885 12 C 2.134854 3.882798 4.181518 4.959385 5.128836 13 H 2.657665 4.181518 4.526446 5.239096 5.348634 14 C 3.080183 4.959385 5.239096 5.966371 6.075748 15 H 3.310574 5.128836 5.348634 6.075748 6.224099 16 H 4.007511 5.906979 6.218897 6.896945 6.931218 11 12 13 14 15 11 H 0.000000 12 C 5.906979 0.000000 13 H 6.218897 1.077254 0.000000 14 C 6.896945 1.314956 2.071866 0.000000 15 H 6.931218 2.092878 3.042690 1.075018 0.000000 16 H 7.862811 2.089579 2.413411 1.073207 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273628 0.722459 0.232758 2 1 0 -0.899805 0.859347 1.111938 3 1 0 -0.899100 0.868305 -0.641930 4 6 0 0.273628 -0.722459 0.232758 5 1 0 0.899100 -0.868305 -0.641930 6 1 0 0.899805 -0.859347 1.111938 7 6 0 0.835664 1.752340 0.246886 8 1 0 1.661696 1.536537 0.903829 9 6 0 0.835664 2.863750 -0.455878 10 1 0 0.033691 3.111867 -1.127401 11 1 0 1.637180 3.574296 -0.389031 12 6 0 -0.835664 -1.752340 0.246886 13 1 0 -1.661696 -1.536537 0.903829 14 6 0 -0.835664 -2.863750 -0.455878 15 1 0 -0.033691 -3.111867 -1.127401 16 1 0 -1.637180 -3.574296 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937527 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453771870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 0.123811 Ang= 14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938669 0.001078295 -0.001625148 2 1 -0.000180989 0.000215588 0.000429346 3 1 0.000083060 -0.001127033 0.000109554 4 6 0.000933189 0.001949672 -0.000113427 5 1 -0.000079820 -0.000663004 0.000918236 6 1 0.000181073 -0.000261618 -0.000402916 7 6 0.002192032 -0.001226030 0.001262223 8 1 0.000048382 -0.000945108 -0.000330139 9 6 -0.000813128 0.001239039 -0.001059744 10 1 -0.000105409 -0.000190914 0.000253607 11 1 -0.000167937 0.000400792 -0.000007320 12 6 -0.002186710 -0.001714129 0.000425935 13 1 -0.000046325 -0.000191466 0.000982729 14 6 0.000808094 0.001542067 -0.000537090 15 1 0.000106324 -0.000314980 0.000036863 16 1 0.000166834 0.000208828 -0.000342708 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192032 RMS 0.000884207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448630 RMS 0.000506106 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35699105D-03 EMin= 1.28323561D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709834 RMS(Int)= 0.03593895 Iteration 2 RMS(Cart)= 0.06572654 RMS(Int)= 0.00202376 Iteration 3 RMS(Cart)= 0.00318540 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 1.08D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R2 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R9 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R10 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R11 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A2 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A3 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A4 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A12 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A13 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A14 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A17 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D2 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D3 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D4 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D5 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D6 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D7 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D8 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D9 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D10 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D11 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D12 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D13 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D14 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D15 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D16 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D17 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D18 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D19 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D20 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D21 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D22 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D23 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D24 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D25 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D26 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D27 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D28 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 D29 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.844912 0.001800 NO RMS Displacement 0.217013 0.001200 NO Predicted change in Energy=-1.876772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598571 1.366090 0.133904 2 1 0 1.038328 0.370088 0.154078 3 1 0 1.021278 1.883653 -0.721456 4 6 0 0.991799 2.110721 1.429542 5 1 0 0.566348 3.109199 1.414433 6 1 0 0.554787 1.589992 2.280233 7 6 0 -0.895162 1.242079 -0.009522 8 1 0 -1.392280 0.753425 0.813445 9 6 0 -1.601588 1.683675 -1.028792 10 1 0 -1.151884 2.191934 -1.862910 11 1 0 -2.667838 1.566742 -1.076118 12 6 0 2.485638 2.176137 1.606611 13 1 0 2.985370 1.220412 1.612967 14 6 0 3.189265 3.280949 1.737976 15 1 0 2.736875 4.256317 1.720237 16 1 0 4.255754 3.265775 1.861154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088951 0.000000 3 H 1.085447 1.748637 0.000000 4 C 1.545245 2.158420 2.163151 0.000000 5 H 2.163151 3.051883 2.504186 1.085447 0.000000 6 H 2.158420 2.498502 3.051883 1.088951 1.748637 7 C 1.505718 2.127326 2.142711 2.527066 2.765826 8 H 2.191032 2.547463 3.075484 2.811701 3.122031 9 C 2.508669 3.177082 2.648372 3.598810 3.563904 10 H 2.780895 3.490615 2.473982 3.929658 3.812437 11 H 3.489103 4.084242 3.719650 4.468466 4.363711 12 C 2.527066 2.732467 2.765826 1.505718 2.142711 13 H 2.811701 2.577282 3.122031 2.191032 3.075484 14 C 3.598810 3.950744 3.563904 2.508669 2.648372 15 H 3.929658 4.521139 3.812437 2.780895 2.473982 16 H 4.468466 4.653058 4.363711 3.489103 3.719650 6 7 8 9 10 6 H 0.000000 7 C 2.732467 0.000000 8 H 2.577282 1.078510 0.000000 9 C 3.950744 1.316418 2.074370 0.000000 10 H 4.521139 2.098375 3.047945 1.075320 0.000000 11 H 4.653058 2.094138 2.420534 1.073686 1.818797 12 C 2.127326 3.861885 4.206122 4.888076 5.026866 13 H 2.547463 4.206122 4.474498 5.313538 5.490213 14 C 3.177082 4.888076 5.313538 5.758347 5.744381 15 H 3.490615 5.026866 5.490213 5.744381 5.676537 16 H 4.084242 5.841807 6.269760 6.720364 6.653145 11 12 13 14 15 11 H 0.000000 12 C 5.841807 0.000000 13 H 6.269760 1.078510 0.000000 14 C 6.720364 1.316418 2.074370 0.000000 15 H 6.653145 2.098375 3.047945 1.075320 0.000000 16 H 7.710409 2.094138 2.420534 1.073686 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409109 0.655420 0.285742 2 1 0 -1.057964 0.664335 1.160226 3 1 0 -1.052251 0.678606 -0.588344 4 6 0 0.409109 -0.655420 0.285742 5 1 0 1.052251 -0.678606 -0.588344 6 1 0 1.057964 -0.664335 1.160226 7 6 0 0.479585 1.870438 0.319525 8 1 0 1.163730 1.910763 1.152294 9 6 0 0.479585 2.838950 -0.572069 10 1 0 -0.172010 2.833051 -1.427466 11 1 0 1.138460 3.683275 -0.495902 12 6 0 -0.479585 -1.870438 0.319525 13 1 0 -1.163730 -1.910763 1.152294 14 6 0 -0.479585 -2.838950 -0.572069 15 1 0 0.172010 -2.833051 -1.427466 16 1 0 -1.138460 -3.683275 -0.495902 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129512 1.3832622 1.3538268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139721534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 -0.071411 Ang= -8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267175 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002664798 -0.001634852 -0.004102091 2 1 -0.000210547 0.000711445 0.000759176 3 1 -0.000961034 0.000159847 0.000805035 4 6 -0.002666746 0.002711252 0.003484052 5 1 0.000961852 -0.000612050 -0.000545392 6 1 0.000209796 -0.000296415 -0.000997474 7 6 -0.002370986 -0.000157650 0.000860059 8 1 -0.000214142 -0.000290171 -0.001374879 9 6 -0.000396389 0.001603054 -0.000393847 10 1 0.001146304 -0.001004264 0.000642550 11 1 0.000118623 -0.000455820 0.000943915 12 6 0.002372748 -0.000815791 -0.000301136 13 1 0.000212781 0.001041682 0.000943382 14 6 0.000391407 0.001149355 -0.001186510 15 1 -0.001142560 -0.001064318 0.000545173 16 1 -0.000115906 -0.001045303 -0.000082011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102091 RMS 0.001361094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131315 RMS 0.000775750 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503292D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733688 RMS(Int)= 0.00574843 Iteration 2 RMS(Cart)= 0.00786844 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 9.53D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R2 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R9 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R10 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R11 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A3 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A4 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A12 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A13 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A14 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A17 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D2 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D3 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D4 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D5 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D6 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D7 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D8 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D9 3.09325 0.00043 -0.00794 -0.00731 -0.01528 3.07797 D10 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D11 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D12 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D13 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D14 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D15 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D16 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D17 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D18 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D19 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D20 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D21 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D22 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D23 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D24 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D25 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D26 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D27 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D28 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D29 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.409242 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619552 1.346957 0.136851 2 1 0 1.082699 0.362818 0.163300 3 1 0 1.042950 1.882723 -0.705247 4 6 0 0.970875 2.098474 1.444613 5 1 0 0.544703 3.094672 1.407099 6 1 0 0.510451 1.578242 2.281931 7 6 0 -0.871033 1.197434 -0.029250 8 1 0 -1.356806 0.576770 0.705753 9 6 0 -1.584564 1.757262 -0.982332 10 1 0 -1.137398 2.372170 -1.742054 11 1 0 -2.645724 1.612545 -1.056209 12 6 0 2.461600 2.170603 1.655151 13 1 0 2.950210 1.224265 1.819877 14 6 0 3.172113 3.277875 1.651029 15 1 0 2.722088 4.242765 1.503676 16 1 0 4.233546 3.271612 1.811596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087995 0.000000 3 H 1.084177 1.751018 0.000000 4 C 1.548692 2.160270 2.161861 0.000000 5 H 2.161861 3.049508 2.485776 1.084177 0.000000 6 H 2.160270 2.508649 3.049508 1.087995 1.751018 7 C 1.507246 2.133243 2.142411 2.525227 2.768921 8 H 2.196094 2.508230 3.074942 2.877429 3.232253 9 C 2.505803 3.220441 2.645061 3.540728 3.468692 10 H 2.769155 3.549183 2.463422 3.830740 3.642615 11 H 3.486539 4.117057 3.715170 4.423802 4.294580 12 C 2.525227 2.719388 2.768921 1.507246 2.142411 13 H 2.877429 2.640821 3.232253 2.196094 3.074942 14 C 3.540728 3.882853 3.468692 2.505803 2.645061 15 H 3.830740 4.420202 3.642615 2.769155 2.463422 16 H 4.423802 4.594105 4.294580 3.486539 3.715170 6 7 8 9 10 6 H 0.000000 7 C 2.719388 0.000000 8 H 2.640821 1.077696 0.000000 9 C 3.882853 1.315636 2.072454 0.000000 10 H 4.420202 2.093956 3.043577 1.074824 0.000000 11 H 4.594105 2.092006 2.416330 1.073527 1.822762 12 C 2.133243 3.858848 4.245219 4.847536 4.953223 13 H 2.508230 4.245219 4.495654 5.357297 5.541983 14 C 3.220441 4.847536 5.357297 5.645603 5.559245 15 H 3.549183 4.953223 5.541983 5.559245 5.378616 16 H 4.117057 5.809274 6.303737 6.629457 6.502651 11 12 13 14 15 11 H 0.000000 12 C 5.809274 0.000000 13 H 6.303737 1.077696 0.000000 14 C 6.629457 1.315636 2.072454 0.000000 15 H 6.502651 2.093956 3.043577 1.074824 0.000000 16 H 7.635520 2.092006 2.416330 1.073527 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430052 0.643946 0.302450 2 1 0 -1.086650 0.626515 1.169807 3 1 0 -1.058726 0.651053 -0.580816 4 6 0 0.430052 -0.643946 0.302450 5 1 0 1.058726 -0.651053 -0.580816 6 1 0 1.086650 -0.626515 1.169807 7 6 0 0.430052 1.880886 0.347072 8 1 0 1.002811 2.011740 1.250540 9 6 0 0.517404 2.774978 -0.614109 10 1 0 -0.046688 2.688903 -1.524954 11 1 0 1.143949 3.642345 -0.527059 12 6 0 -0.430052 -1.880886 0.347072 13 1 0 -1.002811 -2.011740 1.250540 14 6 0 -0.517404 -2.774978 -0.614109 15 1 0 0.046688 -2.688903 -1.524954 16 1 0 -1.143949 -3.642345 -0.527059 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002203 1.4220082 1.3773744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721852869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000054 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525850 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914817 -0.000706757 -0.001645353 2 1 -0.000449584 0.000525445 0.000094549 3 1 -0.000382800 0.000214002 0.000330899 4 6 -0.000915460 0.001062186 0.001441275 5 1 0.000382732 -0.000176848 -0.000352232 6 1 0.000448299 0.000184458 -0.000502156 7 6 -0.000594728 -0.002115698 -0.000092726 8 1 -0.000131807 0.000858211 0.000058985 9 6 -0.000297494 -0.000201648 -0.001427525 10 1 0.000331620 0.000183718 0.000518035 11 1 -0.000038657 0.000379465 0.000661690 12 6 0.000600340 -0.000984875 0.001872989 13 1 0.000129562 0.000382063 -0.000771116 14 6 0.000295810 0.001132003 0.000893341 15 1 -0.000331309 -0.000355675 -0.000419302 16 1 0.000038658 -0.000380050 -0.000661354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115698 RMS 0.000752518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833915 RMS 0.000448557 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354240 trying DSYEV. Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23015889D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03312 Iteration 1 RMS(Cart)= 0.01280146 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 4.87D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R2 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R9 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R10 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R11 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A3 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A4 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A12 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A13 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A14 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A17 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D2 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D3 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D4 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D5 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D6 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D7 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D8 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D9 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D10 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D11 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D12 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D13 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D14 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D15 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D16 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D17 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D18 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D19 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D20 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D21 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D22 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D23 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D24 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D25 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D26 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D27 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D28 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D29 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.048705 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622678 1.338760 0.139188 2 1 0 1.087094 0.356392 0.167796 3 1 0 1.046619 1.878276 -0.699597 4 6 0 0.967775 2.092314 1.450519 5 1 0 0.541056 3.087541 1.408097 6 1 0 0.506080 1.571108 2.285221 7 6 0 -0.869056 1.188653 -0.032901 8 1 0 -1.363438 0.582752 0.707876 9 6 0 -1.575831 1.759982 -0.984850 10 1 0 -1.119278 2.376079 -1.737822 11 1 0 -2.640241 1.638319 -1.050656 12 6 0 2.459641 2.169323 1.664578 13 1 0 2.956828 1.225465 1.813630 14 6 0 3.163368 3.281398 1.649963 15 1 0 2.703964 4.241031 1.498194 16 1 0 4.228002 3.279794 1.786546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086989 0.000000 3 H 1.083681 1.752181 0.000000 4 C 1.551298 2.161721 2.162181 0.000000 5 H 2.162181 3.048881 2.481993 1.083681 0.000000 6 H 2.161721 2.509303 3.048881 1.086989 1.752181 7 C 1.509111 2.135289 2.142399 2.528060 2.769597 8 H 2.199911 2.519530 3.076968 2.874865 3.223565 9 C 2.504861 3.223325 2.640569 3.537145 3.459742 10 H 2.762899 3.546631 2.452922 3.821234 3.627629 11 H 3.485987 4.125650 3.711301 4.413589 4.273917 12 C 2.528060 2.722308 2.769597 1.509111 2.142399 13 H 2.874865 2.638174 3.223565 2.199911 3.076968 14 C 3.537145 3.881159 3.459742 2.504861 2.640569 15 H 3.821234 4.413008 3.627629 2.762899 2.452922 16 H 4.413589 4.586059 4.273917 3.485987 3.711301 6 7 8 9 10 6 H 0.000000 7 C 2.722308 0.000000 8 H 2.638174 1.077163 0.000000 9 C 3.881159 1.316114 2.072753 0.000000 10 H 4.413008 2.092689 3.042544 1.074700 0.000000 11 H 4.586059 2.091679 2.415964 1.073360 1.824778 12 C 2.135289 3.863078 4.248343 4.844797 4.942442 13 H 2.519530 4.248343 4.505604 5.353708 5.527329 14 C 3.223325 4.844797 5.353708 5.631781 5.535138 15 H 3.546631 4.942442 5.527329 5.535138 5.344813 16 H 4.125650 5.802005 6.300933 6.608702 6.467711 11 12 13 14 15 11 H 0.000000 12 C 5.802005 0.000000 13 H 6.300933 1.077163 0.000000 14 C 6.608702 1.316114 2.072753 0.000000 15 H 6.467711 2.092689 3.042544 1.074700 0.000000 16 H 7.610317 2.091679 2.415964 1.073360 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431012 0.644872 0.308450 2 1 0 -1.086548 0.627347 1.175347 3 1 0 -1.056580 0.650931 -0.576419 4 6 0 0.431012 -0.644872 0.308450 5 1 0 1.056580 -0.650931 -0.576419 6 1 0 1.086548 -0.627347 1.175347 7 6 0 0.431012 1.882836 0.350595 8 1 0 1.019191 2.009071 1.244121 9 6 0 0.522291 2.767029 -0.619986 10 1 0 -0.043913 2.672046 -1.528485 11 1 0 1.168069 3.621443 -0.548915 12 6 0 -0.431012 -1.882836 0.350595 13 1 0 -1.019191 -2.009071 1.244121 14 6 0 -0.522291 -2.767029 -0.619986 15 1 0 0.043913 -2.672046 -1.528485 16 1 0 -1.168069 -3.621443 -0.548915 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517461 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581623683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001288 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099794 -0.000747839 -0.000679899 2 1 -0.000002801 0.000068296 -0.000031368 3 1 -0.000112844 0.000003942 -0.000001100 4 6 -0.000098821 0.000209903 0.000988767 5 1 0.000112831 0.000003244 -0.000003026 6 1 0.000002566 0.000061528 -0.000043173 7 6 -0.000024573 0.000627794 0.000448877 8 1 0.000115830 -0.000129894 -0.000181579 9 6 -0.000017595 0.000268268 0.000094574 10 1 0.000037131 -0.000186293 -0.000014604 11 1 0.000004363 -0.000200765 -0.000151594 12 6 0.000023565 -0.000071109 -0.000768510 13 1 -0.000115760 0.000091018 0.000203901 14 6 0.000017013 0.000053612 -0.000279388 15 1 -0.000036646 -0.000081404 0.000168308 16 1 -0.000004053 0.000029698 0.000249816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988767 RMS 0.000280639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558700 RMS 0.000130255 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20960493D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599662 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 2.21D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R2 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R9 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R10 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R11 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A3 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A4 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A12 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A13 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A14 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A17 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D2 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D3 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D4 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D5 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D6 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D7 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D8 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D9 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D10 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D11 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D12 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D13 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D14 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D15 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D16 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D17 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D18 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D19 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D20 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D21 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D22 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D23 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D24 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D25 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D26 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D27 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D28 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D29 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.058986 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617958 1.338489 0.140028 2 1 0 1.076105 0.353301 0.167194 3 1 0 1.041183 1.874895 -0.701041 4 6 0 0.972497 2.091465 1.450322 5 1 0 0.546499 3.087098 1.411737 6 1 0 0.517076 1.570099 2.288177 7 6 0 -0.875294 1.198180 -0.027119 8 1 0 -1.373209 0.606977 0.722854 9 6 0 -1.577556 1.754045 -0.991617 10 1 0 -1.115825 2.350930 -1.756645 11 1 0 -2.642124 1.634234 -1.058718 12 6 0 2.465862 2.169150 1.653425 13 1 0 2.966556 1.224769 1.785143 14 6 0 3.165099 3.284254 1.658500 15 1 0 2.700550 4.244599 1.529408 16 1 0 4.229884 3.284702 1.794135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.083627 1.752227 0.000000 4 C 1.552270 2.162953 2.163327 0.000000 5 H 2.163327 3.050085 2.485555 1.083627 0.000000 6 H 2.162953 2.508322 3.050085 1.086845 1.752227 7 C 1.509114 2.135308 2.141261 2.528858 2.767637 8 H 2.199896 2.524331 3.076424 2.869713 3.211049 9 C 2.504713 3.216651 2.637581 3.546785 3.473435 10 H 2.761957 3.535001 2.448181 3.835758 3.652931 11 H 3.486056 4.119330 3.708450 4.423779 4.287339 12 C 2.528858 2.727199 2.767637 1.509114 2.141261 13 H 2.869713 2.636478 3.211049 2.199896 3.076424 14 C 3.546785 3.895943 3.473435 2.504713 2.637581 15 H 3.835758 4.431326 3.652931 2.761957 2.448181 16 H 4.423779 4.602865 4.287339 3.486056 3.708450 6 7 8 9 10 6 H 0.000000 7 C 2.727199 0.000000 8 H 2.636478 1.076987 0.000000 9 C 3.895943 1.316212 2.072905 0.000000 10 H 4.431326 2.092354 3.042291 1.074585 0.000000 11 H 4.602865 2.091895 2.416485 1.073389 1.824923 12 C 2.135308 3.863980 4.247919 4.849515 4.948748 13 H 2.524331 4.247919 4.510397 5.351587 5.520718 14 C 3.216651 4.849515 5.351587 5.644239 5.555233 15 H 3.535001 4.948748 5.520718 5.555233 5.380412 16 H 4.119330 5.808044 6.301785 6.620399 6.485103 11 12 13 14 15 11 H 0.000000 12 C 5.808044 0.000000 13 H 6.301785 1.076987 0.000000 14 C 6.620399 1.316212 2.072905 0.000000 15 H 6.485103 2.092354 3.042291 1.074585 0.000000 16 H 7.621503 2.091895 2.416485 1.073389 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431185 0.645341 0.309741 2 1 0 -1.084264 0.630310 1.178357 3 1 0 -1.058867 0.650612 -0.573568 4 6 0 0.431185 -0.645341 0.309741 5 1 0 1.058867 -0.650612 -0.573568 6 1 0 1.084264 -0.630310 1.178357 7 6 0 0.431185 1.883259 0.345847 8 1 0 1.032182 2.005124 1.231201 9 6 0 0.500548 2.777375 -0.617563 10 1 0 -0.083236 2.688918 -1.515397 11 1 0 1.141190 3.635865 -0.548743 12 6 0 -0.431185 -1.883259 0.345847 13 1 0 -1.032182 -2.005124 1.231201 14 6 0 -0.500548 -2.777375 -0.617563 15 1 0 0.083236 -2.688918 -1.515397 16 1 0 -1.141190 -3.635865 -0.548743 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161091 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745559391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002788 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199208 -0.000010366 -0.000106642 2 1 0.000024479 -0.000022051 0.000073722 3 1 0.000029387 0.000031021 0.000031222 4 6 0.000199068 0.000087416 0.000062403 5 1 -0.000029422 -0.000011406 -0.000042485 6 1 -0.000024304 -0.000074851 -0.000018083 7 6 0.000061372 0.000089640 -0.000110102 8 1 0.000006876 -0.000025816 0.000025949 9 6 0.000053880 -0.000042345 0.000127412 10 1 -0.000010723 0.000000704 -0.000002130 11 1 0.000005827 -0.000006170 -0.000013885 12 6 -0.000061788 0.000140110 -0.000021814 13 1 -0.000006765 -0.000035443 0.000009225 14 6 -0.000053566 -0.000131530 -0.000027578 15 1 0.000010717 0.000002224 0.000000449 16 1 -0.000005832 0.000008865 0.000012338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199208 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127957 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42030519D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331406 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 9.33D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R2 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R9 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R10 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R11 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A3 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A4 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A12 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A13 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A14 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A17 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D2 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D3 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D4 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D5 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D6 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D7 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D8 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D9 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D10 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D11 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D12 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D13 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D14 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D15 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D16 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D17 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D18 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D19 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D20 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D21 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D22 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D23 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D24 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D25 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D26 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D27 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D28 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D29 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011238 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618745 1.339307 0.139327 2 1 0 1.078463 0.354820 0.166948 3 1 0 1.041745 1.876634 -0.701270 4 6 0 0.971706 2.092481 1.449970 5 1 0 0.545931 3.088171 1.410351 6 1 0 0.514714 1.571071 2.286993 7 6 0 -0.874028 1.196688 -0.028009 8 1 0 -1.370394 0.601724 0.720066 9 6 0 -1.577823 1.754737 -0.989965 10 1 0 -1.117712 2.355358 -1.753037 11 1 0 -2.642160 1.632936 -1.057137 12 6 0 2.464598 2.169163 1.655165 13 1 0 2.963752 1.224521 1.791090 14 6 0 3.165368 3.283176 1.657069 15 1 0 2.702430 4.243721 1.523762 16 1 0 4.229926 3.282682 1.794459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.163176 3.049729 2.484471 1.083630 0.000000 6 H 2.162639 2.508320 3.049729 1.086884 1.752447 7 C 1.508878 2.135174 2.141446 2.528556 2.768189 8 H 2.199537 2.522658 3.076363 2.870636 3.214221 9 C 2.504555 3.217774 2.638246 3.545060 3.471296 10 H 2.762007 3.537185 2.449213 3.833278 3.648526 11 H 3.485864 4.120073 3.709069 4.422307 4.286039 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 6 7 8 9 10 6 H 0.000000 7 C 2.725436 0.000000 8 H 2.636006 1.077023 0.000000 9 C 3.892416 1.316095 2.072842 0.000000 10 H 4.427388 2.092276 3.042256 1.074583 0.000000 11 H 4.599227 2.091820 2.416451 1.073388 1.824860 12 C 2.135174 3.863315 4.247169 4.848673 4.948075 13 H 2.522658 4.247169 4.507748 5.351756 5.522496 14 C 3.217774 4.848673 5.351756 5.642763 5.552876 15 H 3.537185 4.948075 5.522496 5.552876 5.375575 16 H 4.120073 5.807160 6.301226 6.619485 6.483971 11 12 13 14 15 11 H 0.000000 12 C 5.807160 0.000000 13 H 6.301226 1.077023 0.000000 14 C 6.619485 1.316095 2.072842 0.000000 15 H 6.483971 2.092276 3.042256 1.074583 0.000000 16 H 7.620947 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 1 0 -1.084818 0.629355 1.176917 3 1 0 -1.058082 0.650855 -0.575194 4 6 0 0.431192 -0.645354 0.308680 5 1 0 1.058082 -0.650855 -0.575194 6 1 0 1.084818 -0.629355 1.176917 7 6 0 0.431192 1.882916 0.346696 8 1 0 1.028693 2.005427 1.234369 9 6 0 0.504946 2.775828 -0.617345 10 1 0 -0.075230 2.686734 -1.517448 11 1 0 1.145564 3.634197 -0.546835 12 6 0 -0.431192 -1.882916 0.346696 13 1 0 -1.028693 -2.005427 1.234369 14 6 0 -0.504946 -2.775828 -0.617345 15 1 0 0.075230 -2.686734 -1.517448 16 1 0 -1.145564 -3.634197 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\Imperial Third Year\Y3 COMP\Work 09-12\Attempt Anti 1 structure.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000531 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042177 -0.000032775 -0.000056429 2 1 0.000005561 0.000002349 0.000006636 3 1 0.000007005 -0.000001812 0.000010622 4 6 0.000042178 0.000032326 0.000056687 5 1 -0.000006984 -0.000010105 -0.000003779 6 1 -0.000005557 -0.000004562 -0.000005365 7 6 0.000028518 0.000007142 0.000006009 8 1 0.000000526 -0.000008187 0.000003851 9 6 -0.000023369 0.000001065 -0.000011010 10 1 -0.000000212 0.000001660 -0.000005219 11 1 0.000001660 0.000004600 0.000000401 12 6 -0.000028528 -0.000001666 -0.000009153 13 1 -0.000000497 -0.000007455 0.000005130 14 6 0.000023349 0.000010109 0.000004595 15 1 0.000000200 0.000005345 0.000001198 16 1 -0.000001672 0.000001968 -0.000004172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056687 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37406641D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045917 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R2 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R9 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R10 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R11 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A3 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A4 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A12 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A13 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A14 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A17 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D2 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D3 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D4 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D5 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D6 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D7 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D8 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D9 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D10 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D11 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D12 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D13 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D14 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D15 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D16 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D17 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D18 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D19 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D20 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D21 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D22 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D23 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D24 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D25 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D26 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D27 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D28 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D29 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090972D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6125 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0027 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.3056 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0027 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.6125 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5396 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.7526 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8069 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8621 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(4,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.9284 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 55.9854 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.7638 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9177 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -61.1685 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -61.1685 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 55.9854 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.6059 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -124.4214 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 175.0091 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -6.0181 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8164 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 115.1563 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -63.8164 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 115.1563 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 175.0091 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -6.0181 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 56.6059 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -124.4214 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 1.0232 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -179.1468 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.9562 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.2138 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) 1.0232 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) -179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618745 1.339307 0.139327 2 1 0 1.078463 0.354820 0.166948 3 1 0 1.041745 1.876634 -0.701270 4 6 0 0.971706 2.092481 1.449970 5 1 0 0.545931 3.088171 1.410351 6 1 0 0.514714 1.571071 2.286993 7 6 0 -0.874028 1.196688 -0.028009 8 1 0 -1.370394 0.601724 0.720066 9 6 0 -1.577823 1.754737 -0.989965 10 1 0 -1.117712 2.355358 -1.753037 11 1 0 -2.642160 1.632936 -1.057137 12 6 0 2.464598 2.169163 1.655165 13 1 0 2.963752 1.224521 1.791090 14 6 0 3.165368 3.283176 1.657069 15 1 0 2.702430 4.243721 1.523762 16 1 0 4.229926 3.282682 1.794459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.163176 3.049729 2.484471 1.083630 0.000000 6 H 2.162639 2.508320 3.049729 1.086884 1.752447 7 C 1.508878 2.135174 2.141446 2.528556 2.768189 8 H 2.199537 2.522658 3.076363 2.870636 3.214221 9 C 2.504555 3.217774 2.638246 3.545060 3.471296 10 H 2.762007 3.537185 2.449213 3.833278 3.648526 11 H 3.485864 4.120073 3.709069 4.422307 4.286039 12 C 2.528556 2.725436 2.768189 1.508878 2.141446 13 H 2.870636 2.636006 3.214221 2.199537 3.076363 14 C 3.545060 3.892416 3.471296 2.504555 2.638246 15 H 3.833278 4.427388 3.648526 2.762007 2.449213 16 H 4.422307 4.599227 4.286039 3.485864 3.709069 6 7 8 9 10 6 H 0.000000 7 C 2.725436 0.000000 8 H 2.636006 1.077023 0.000000 9 C 3.892416 1.316095 2.072842 0.000000 10 H 4.427388 2.092276 3.042256 1.074583 0.000000 11 H 4.599227 2.091820 2.416451 1.073388 1.824860 12 C 2.135174 3.863315 4.247169 4.848673 4.948075 13 H 2.522658 4.247169 4.507748 5.351756 5.522496 14 C 3.217774 4.848673 5.351756 5.642763 5.552876 15 H 3.537185 4.948075 5.522496 5.552876 5.375575 16 H 4.120073 5.807160 6.301226 6.619485 6.483971 11 12 13 14 15 11 H 0.000000 12 C 5.807160 0.000000 13 H 6.301226 1.077023 0.000000 14 C 6.619485 1.316095 2.072842 0.000000 15 H 6.483971 2.092276 3.042256 1.074583 0.000000 16 H 7.620947 2.091820 2.416451 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 1 0 -1.084818 0.629355 1.176917 3 1 0 -1.058082 0.650855 -0.575194 4 6 0 0.431192 -0.645354 0.308680 5 1 0 1.058082 -0.650855 -0.575194 6 1 0 1.084818 -0.629355 1.176917 7 6 0 0.431192 1.882916 0.346696 8 1 0 1.028693 2.005427 1.234369 9 6 0 0.504946 2.775828 -0.617345 10 1 0 -0.075230 2.686734 -1.517448 11 1 0 1.145564 3.634197 -0.546835 12 6 0 -0.431192 -1.882916 0.346696 13 1 0 -1.028693 -2.005427 1.234369 14 6 0 -0.504946 -2.775828 -0.617345 15 1 0 0.075230 -2.686734 -1.517448 16 1 0 -1.145564 -3.634197 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.385503 0.389223 0.233633 -0.042666 -0.050094 2 H 0.385503 0.512173 -0.022514 -0.050094 0.003074 -0.000965 3 H 0.389223 -0.022514 0.488041 -0.042666 -0.001121 0.003074 4 C 0.233633 -0.050094 -0.042666 5.464907 0.389223 0.385503 5 H -0.042666 0.003074 -0.001121 0.389223 0.488041 -0.022514 6 H -0.050094 -0.000965 0.003074 0.385503 -0.022514 0.512173 7 C 0.272591 -0.048110 -0.047386 -0.081859 0.000413 0.000337 8 H -0.040288 -0.000486 0.002134 -0.000070 0.000191 0.001577 9 C -0.079776 0.000964 0.001737 0.000823 0.000842 0.000192 10 H -0.001871 0.000058 0.002201 0.000055 0.000054 0.000004 11 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 12 C -0.081859 0.000337 0.000413 0.272591 -0.047386 -0.048110 13 H -0.000070 0.001577 0.000191 -0.040288 0.002134 -0.000486 14 C 0.000823 0.000192 0.000842 -0.079776 0.001737 0.000964 15 H 0.000055 0.000004 0.000054 -0.001871 0.002201 0.000058 16 H -0.000068 0.000000 -0.000009 0.002631 0.000057 -0.000062 7 8 9 10 11 12 1 C 0.272591 -0.040288 -0.079776 -0.001871 0.002631 -0.081859 2 H -0.048110 -0.000486 0.000964 0.000058 -0.000062 0.000337 3 H -0.047386 0.002134 0.001737 0.002201 0.000057 0.000413 4 C -0.081859 -0.000070 0.000823 0.000055 -0.000068 0.272591 5 H 0.000413 0.000191 0.000842 0.000054 -0.000009 -0.047386 6 H 0.000337 0.001577 0.000192 0.000004 0.000000 -0.048110 7 C 5.269494 0.397885 0.545288 -0.054735 -0.051328 0.004570 8 H 0.397885 0.460062 -0.040748 0.002314 -0.002132 -0.000063 9 C 0.545288 -0.040748 5.194367 0.399774 0.396082 -0.000035 10 H -0.054735 0.002314 0.399774 0.468200 -0.021613 -0.000002 11 H -0.051328 -0.002132 0.396082 -0.021613 0.466465 0.000001 12 C 0.004570 -0.000063 -0.000035 -0.000002 0.000001 5.269494 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 0.397885 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 13 14 15 16 1 C -0.000070 0.000823 0.000055 -0.000068 2 H 0.001577 0.000192 0.000004 0.000000 3 H 0.000191 0.000842 0.000054 -0.000009 4 C -0.040288 -0.079776 -0.001871 0.002631 5 H 0.002134 0.001737 0.002201 0.000057 6 H -0.000486 0.000964 0.000058 -0.000062 7 C -0.000063 -0.000035 -0.000002 0.000001 8 H 0.000002 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.452674 2 H 0.218349 3 H 0.225730 4 C -0.452674 5 H 0.225730 6 H 0.218349 7 C -0.207061 8 H 0.219624 9 C -0.419508 10 H 0.205563 11 H 0.209976 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 9 C -0.003969 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3963 XYZ= 3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6785 ZZZZ= -120.6280 XXXY= -82.4534 XXXZ= 0.0000 YYYX= -33.8177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4122 N-N= 2.132979187186D+02 E-N=-9.647767095543D+02 KE= 2.312831321510D+02 Symmetry A KE= 1.169401543436D+02 Symmetry B KE= 1.143429778074D+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,0.6187454256,1.3393067459,0.1393272795|H,1.07846265 66,0.3548196964,0.1669482176|H,1.0417453305,1.8766340473,-0.7012700855 |C,0.9717059634,2.0924805031,1.4499699206|H,0.5459312598,3.088171065,1 .4103506703|H,0.5147144412,1.5710708206,2.2869933916|C,-0.874027516,1. 1966879714,-0.0280088702|H,-1.370394276,0.601723679,0.7200661392|C,-1. 5778233471,1.7547368843,-0.9899647466|H,-1.1177115787,2.3553583342,-1. 7530366892|H,-2.6421602659,1.6329355727,-1.0571369559|C,2.4645982514,2 .1691629565,1.6551648891|H,2.9637517357,1.2245207069,1.7910895327|C,3. 1653676107,3.2831759496,1.6570688921|H,2.7024300947,4.2437205674,1.523 762296|H,4.2299258863,3.2826823157,1.7944594894||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=0 .0001248,-0.0689599,0.0395949|Quadrupole=0.7993228,0.5053697,-1.304692 5,-0.0310977,-0.0522808,-1.5506109|PG=C02 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 16:06:56 2015.