Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.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; --------- anti2_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.6201 1.92662 -0.3815 H -5.25802 1.55264 0.39186 H -4.8683 1.75711 -1.40842 C -3.49778 2.61499 -0.06036 H -2.85986 2.98897 -0.83372 C -3.14056 2.85896 1.41763 H -3.5142 2.05205 2.01277 H -3.58195 3.77729 1.74436 C -1.61028 2.94258 1.56884 H -1.23664 3.74949 0.9737 H -1.16888 2.02426 1.24212 C -1.25306 3.18656 3.04683 C -0.13074 3.87492 3.36797 H -1.89098 2.81258 3.8202 H 0.11746 4.04444 4.39489 H 0.50718 4.2489 2.59461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.620098 1.926623 -0.381498 2 1 0 -5.258023 1.552642 0.391864 3 1 0 -4.868300 1.757107 -1.408416 4 6 0 -3.497782 2.614986 -0.060360 5 1 0 -2.859857 2.988968 -0.833722 6 6 0 -3.140558 2.858963 1.417634 7 1 0 -3.514203 2.052054 2.012771 8 1 0 -3.581955 3.777287 1.744357 9 6 0 -1.610282 2.942583 1.568839 10 1 0 -1.236636 3.749492 0.973702 11 1 0 -1.168884 2.024258 1.242116 12 6 0 -1.253057 3.186559 3.046833 13 6 0 -0.130741 3.874923 3.367971 14 1 0 -1.890982 2.812577 3.820195 15 1 0 0.117461 4.044439 4.394889 16 1 0 0.507184 4.248904 2.594609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.967682 5.075264 5.912915 3.875582 4.204707 13 C 6.165121 6.367042 7.052906 4.967682 5.087949 14 H 5.087949 4.967682 6.108749 4.204707 4.756972 15 H 7.052906 7.150461 7.985490 5.912915 6.108749 16 H 6.367042 6.734948 7.150461 5.075264 4.967682 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.727598 4.075197 3.815302 2.509019 2.640315 14 H 2.708485 2.545589 2.845902 2.272510 3.067328 15 H 4.569911 4.778395 4.558768 3.490808 3.691218 16 H 4.077159 4.619116 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244679 -0.974150 -1.874735 2 1 0 -2.882604 -1.348131 -1.101372 3 1 0 -2.492880 -1.143665 -2.901653 4 6 0 -1.122363 -0.285787 -1.553596 5 1 0 -0.484438 0.088195 -2.326959 6 6 0 -0.765138 -0.041810 -0.075602 7 1 0 -1.138783 -0.848719 0.519534 8 1 0 -1.206535 0.876515 0.251121 9 6 0 0.765138 0.041810 0.075602 10 1 0 1.138783 0.848719 -0.519534 11 1 0 1.206535 -0.876515 -0.251121 12 6 0 1.122363 0.285787 1.553596 13 6 0 2.244679 0.974150 1.874735 14 1 0 0.484438 -0.088195 2.326959 15 1 0 2.492880 1.143665 2.901653 16 1 0 2.882604 1.348131 1.101372 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753046 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458801437 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= 6.36D-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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -231.680294540 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 8 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 14 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 7 8 9 10 11 12 1 C -0.000133 -0.001327 0.002974 0.000064 0.000133 -0.000074 2 H 0.001584 0.000271 0.000020 0.000001 0.000007 0.000000 3 H 0.000062 -0.000059 -0.000074 0.000001 -0.000003 0.000000 4 C -0.045351 -0.045504 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001724 0.001060 -0.002282 0.001669 0.000477 0.000020 6 C 0.392744 0.382889 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.490198 -0.022753 -0.044334 0.003005 -0.001510 -0.001007 8 H -0.022753 0.492632 -0.046820 -0.001510 0.003303 0.000297 9 C -0.044334 -0.046820 5.451121 0.392744 0.382889 0.277539 10 H 0.003005 -0.001510 0.392744 0.490198 -0.022753 -0.045351 11 H -0.001510 0.003303 0.382889 -0.022753 0.492632 -0.045504 12 C -0.001007 0.000297 0.277539 -0.045351 -0.045504 5.278820 13 C 0.000064 0.000133 -0.085311 -0.000133 -0.001327 0.540405 14 H 0.001669 0.000477 -0.032422 0.001724 0.001060 0.398196 15 H 0.000001 -0.000003 0.002666 0.000062 -0.000059 -0.051049 16 H 0.000001 0.000007 -0.001583 0.001584 0.000271 -0.054113 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000074 0.000020 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C 0.002974 -0.002282 -0.000074 0.000020 7 H 0.000064 0.001669 0.000001 0.000001 8 H 0.000133 0.000477 -0.000003 0.000007 9 C -0.085311 -0.032422 0.002666 -0.001583 10 H -0.000133 0.001724 0.000062 0.001584 11 H -0.001327 0.001060 -0.000059 0.000271 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.224036 8 H 0.236906 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008190 12 C 0.000122 13 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4072 YY= -40.9969 ZZ= -37.2311 XY= 2.2358 XZ= -1.4723 YZ= -0.6797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1955 YY= -1.7852 ZZ= 1.9807 XY= 2.2358 XZ= -1.4723 YZ= -0.6797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.3552 YYYY= -156.7302 ZZZZ= -500.8979 XXXY= -81.5232 XXXZ= -243.3402 YYYX= -115.1613 YYYZ= -102.4607 ZZZX= -219.3706 ZZZY= -83.7976 XXYY= -122.8944 XXZZ= -191.8526 YYZZ= -122.9952 XXYZ= -16.3693 YYXZ= -83.3600 ZZXY= -24.0595 N-N= 2.109458801437D+02 E-N=-9.599511006985D+02 KE= 2.311246842426D+02 Symmetry AG KE= 1.171338531203D+02 Symmetry AU KE= 1.139908311223D+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 0.046698190 0.027676923 0.004498440 2 1 -0.003911664 -0.003024210 -0.001771451 3 1 -0.005152166 -0.002687473 -0.000549371 4 6 -0.052443019 -0.029981175 0.009839816 5 1 0.003567520 0.003427594 0.000641184 6 6 0.015003228 -0.000578166 -0.034128694 7 1 -0.005491768 -0.005889921 0.004994924 8 1 -0.004093086 0.009123170 0.004624109 9 6 -0.015003228 0.000578166 0.034128694 10 1 0.005491768 0.005889921 -0.004994924 11 1 0.004093086 -0.009123170 -0.004624109 12 6 0.052443019 0.029981175 -0.009839816 13 6 -0.046698190 -0.027676923 -0.004498440 14 1 -0.003567520 -0.003427594 -0.000641184 15 1 0.005152166 0.002687473 0.000549371 16 1 0.003911664 0.003024210 0.001771451 ------------------------------------------------------------------- Cartesian Forces: Max 0.052443019 RMS 0.018709222 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 0.042840189 RMS 0.009138564 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=-1.52786260D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012018 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 7.27D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D4 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D5 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D9 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D16 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D17 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D20 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D21 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D22 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D23 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D24 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D25 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D26 -3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D27 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D28 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D29 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.096084 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.620178 1.921733 -0.393400 2 1 0 -5.273056 1.504566 0.348753 3 1 0 -4.871058 1.764642 -1.424694 4 6 0 -3.548627 2.598991 -0.046205 5 1 0 -2.908158 2.999289 -0.809642 6 6 0 -3.145207 2.868070 1.399089 7 1 0 -3.548751 2.077324 2.018465 8 1 0 -3.576228 3.810239 1.720954 9 6 0 -1.605632 2.933476 1.587384 10 1 0 -1.202088 3.724222 0.968008 11 1 0 -1.174611 1.991306 1.265520 12 6 0 -1.202212 3.202555 3.032678 13 6 0 -0.130662 3.879812 3.379873 14 1 0 -1.842681 2.802256 3.796115 15 1 0 0.120219 4.036904 4.411167 16 1 0 0.522217 4.296979 2.637720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736804 3.488534 1.524476 2.225288 7 H 2.643720 2.467634 3.701568 2.129553 3.042790 8 H 3.021056 3.174632 3.969402 2.142600 2.740050 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677941 4.798575 2.793031 2.568316 11 H 3.824759 4.227840 4.577373 2.779542 2.885743 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 C 6.182833 6.424462 7.073130 5.006097 5.103122 14 H 5.103122 5.033467 6.124097 4.208919 4.731497 15 H 7.073130 7.211335 8.008326 5.949470 6.124097 16 H 6.424462 6.828041 7.211335 5.163177 5.033467 6 7 8 9 10 6 C 0.000000 7 H 1.082476 0.000000 8 H 1.084924 1.758484 0.000000 9 C 1.552424 2.166688 2.160972 0.000000 10 H 2.166688 3.053288 2.492161 1.082476 0.000000 11 H 2.160972 2.492161 3.046917 1.084924 1.758484 12 C 2.560414 2.793031 2.779542 1.524476 2.129553 13 C 3.746279 4.097040 3.824759 2.506813 2.643720 14 H 2.728853 2.568316 2.885743 2.225288 3.042790 15 H 4.593668 4.798575 4.577373 3.488534 3.701568 16 H 4.126256 4.677941 4.227840 2.736804 2.467634 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 C 3.021056 1.314322 0.000000 14 H 2.740050 1.073907 2.065283 0.000000 15 H 3.969402 2.084512 1.072933 2.399087 0.000000 16 H 3.174632 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244758 -0.979039 -1.886637 2 1 0 -2.897637 -1.396207 -1.144484 3 1 0 -2.495639 -1.136131 -2.917930 4 6 0 -1.173208 -0.301782 -1.539442 5 1 0 -0.532739 0.098516 -2.302879 6 6 0 -0.769787 -0.032703 -0.094147 7 1 0 -1.173332 -0.823449 0.525228 8 1 0 -1.200808 0.909467 0.227717 9 6 0 0.769787 0.032703 0.094147 10 1 0 1.173332 0.823449 -0.525228 11 1 0 1.200808 -0.909467 -0.227717 12 6 0 1.173208 0.301782 1.539442 13 6 0 2.244758 0.979039 1.886637 14 1 0 0.532739 -0.098516 2.302879 15 1 0 2.495639 1.136131 2.917930 16 1 0 2.897637 1.396207 1.144484 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162844 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487309739 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= 6.17D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000254 -0.001251 -0.000407 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.001661089 -0.000222444 -0.000322028 2 1 -0.002464727 -0.001791901 -0.001254340 3 1 -0.001934563 -0.000822234 0.000583080 4 6 0.002945024 0.000795105 0.005745377 5 1 0.001506154 0.002547217 -0.000215251 6 6 0.003588451 -0.000235987 -0.006156719 7 1 -0.001140000 0.000808668 0.002927683 8 1 -0.000125171 0.000588381 0.001012745 9 6 -0.003588451 0.000235987 0.006156719 10 1 0.001140000 -0.000808668 -0.002927683 11 1 0.000125171 -0.000588381 -0.001012745 12 6 -0.002945024 -0.000795105 -0.005745377 13 6 -0.001661089 0.000222444 0.000322028 14 1 -0.001506154 -0.002547217 0.000215251 15 1 0.001934563 0.000822234 -0.000583080 16 1 0.002464727 0.001791901 0.001254340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156719 RMS 0.002348743 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 0.004843762 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125003D-03 EMin= 2.34634007D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693788 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A8 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A12 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D2 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D3 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D4 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D5 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D6 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D9 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D16 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D17 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D20 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D21 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D22 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D23 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D24 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D25 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D26 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D27 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D28 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D29 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.221744 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.581962 1.900867 -0.380114 2 1 0 -5.202235 1.406536 0.345587 3 1 0 -4.847452 1.756601 -1.409889 4 6 0 -3.555375 2.643134 -0.027538 5 1 0 -2.954526 3.116631 -0.785846 6 6 0 -3.142294 2.921947 1.402093 7 1 0 -3.602475 2.192389 2.061418 8 1 0 -3.501560 3.904958 1.697114 9 6 0 -1.608545 2.879599 1.584380 10 1 0 -1.148364 3.609156 0.925055 11 1 0 -1.249279 1.896588 1.289359 12 6 0 -1.195464 3.158412 3.014012 13 6 0 -0.168877 3.900679 3.366587 14 1 0 -1.796313 2.684915 3.772319 15 1 0 0.096613 4.044945 4.396362 16 1 0 0.451396 4.395010 2.640886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 2.646783 2.474040 3.713469 2.137552 3.062838 8 H 3.081968 3.310745 4.010029 2.137644 2.661915 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 4.051089 4.649860 4.750493 2.763030 2.536136 11 H 3.727457 4.093497 4.500265 2.758555 2.950059 12 C 4.956801 5.122867 5.905335 3.884033 4.187476 13 C 6.124733 6.378235 7.021458 4.956801 5.061351 14 H 5.061351 4.997704 6.084940 4.187476 4.722785 15 H 7.021458 7.172710 7.961963 5.905335 6.084940 16 H 6.378235 6.794330 7.172710 5.122867 4.997704 6 7 8 9 10 6 C 0.000000 7 H 1.085693 0.000000 8 H 1.087391 1.753794 0.000000 9 C 1.545124 2.162310 2.155824 0.000000 10 H 2.162310 3.053067 2.494214 1.085693 0.000000 11 H 2.155824 2.494214 3.045091 1.087391 1.753794 12 C 2.538571 2.763030 2.758555 1.514008 2.137552 13 C 3.695723 4.051089 3.727457 2.508289 2.646783 14 H 2.736022 2.536136 2.950059 2.204595 3.062838 15 H 4.551625 4.750493 4.500265 3.488960 3.713469 16 H 4.076657 4.649860 4.093497 2.766953 2.474040 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 C 3.081968 1.314973 0.000000 14 H 2.661915 1.077149 2.071534 0.000000 15 H 4.010029 2.089569 1.073188 2.412941 0.000000 16 H 3.310745 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206543 -0.999906 -1.873351 2 1 0 -2.826816 -1.494237 -1.147649 3 1 0 -2.472033 -1.144172 -2.903126 4 6 0 -1.179955 -0.257639 -1.520775 5 1 0 -0.579106 0.215858 -2.279082 6 6 0 -0.766875 0.021174 -0.091143 7 1 0 -1.227056 -0.708384 0.568182 8 1 0 -1.126140 1.004185 0.203877 9 6 0 0.766875 -0.021174 0.091143 10 1 0 1.227056 0.708384 -0.568182 11 1 0 1.126140 -1.004185 -0.203877 12 6 0 1.179955 0.257639 1.520775 13 6 0 2.206543 0.999906 1.873351 14 1 0 0.579106 -0.215858 2.279082 15 1 0 2.472033 1.144172 2.903126 16 1 0 2.826816 1.494237 1.147649 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869097 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260055911 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= 6.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000541 0.000081 0.000047 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509843 -0.001699184 -0.000388148 2 1 0.000099049 0.000249938 -0.000195080 3 1 0.000112437 -0.000389386 -0.000121542 4 6 0.001052254 0.001884097 0.001682727 5 1 -0.000727148 0.000735514 0.000058756 6 6 -0.001086615 -0.000672021 -0.000583383 7 1 -0.000590581 0.000999611 0.000007137 8 1 0.000628562 -0.000165672 -0.000298549 9 6 0.001086615 0.000672021 0.000583383 10 1 0.000590581 -0.000999611 -0.000007137 11 1 -0.000628562 0.000165672 0.000298549 12 6 -0.001052254 -0.001884097 -0.001682727 13 6 0.000509843 0.001699184 0.000388148 14 1 0.000727148 -0.000735514 -0.000058756 15 1 -0.000112437 0.000389386 0.000121542 16 1 -0.000099049 -0.000249938 0.000195080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884097 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459750 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465709D-03 EMin= 1.23155102D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845464 RMS(Int)= 0.03608756 Iteration 2 RMS(Cart)= 0.04752545 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R8 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A8 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A12 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D2 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D3 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D4 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D5 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D6 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D9 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D16 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D17 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D20 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D21 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D22 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D23 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D24 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D25 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D26 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D27 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D28 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D29 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.386925 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.509415 1.876404 -0.355744 2 1 0 -5.033165 1.273001 0.364092 3 1 0 -4.788189 1.721347 -1.380953 4 6 0 -3.580755 2.741960 -0.007424 5 1 0 -3.071707 3.313530 -0.767162 6 6 0 -3.133286 3.020494 1.402976 7 1 0 -3.684737 2.397141 2.101491 8 1 0 -3.355389 4.055203 1.655237 9 6 0 -1.617553 2.781052 1.583497 10 1 0 -1.066102 3.404405 0.884982 11 1 0 -1.395450 1.746343 1.331236 12 6 0 -1.170084 3.059586 2.993897 13 6 0 -0.241424 3.925142 3.342217 14 1 0 -1.679132 2.488016 3.753635 15 1 0 0.037350 4.080199 4.367426 16 1 0 0.282326 4.528545 2.622381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075440 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 2.643721 2.469919 3.715067 2.139447 3.073230 8 H 3.181664 3.496088 4.088796 2.130690 2.549230 9 C 3.597486 3.927794 4.468095 2.527196 2.814906 10 H 3.966181 4.533409 4.671304 2.749309 2.600056 11 H 3.543951 3.793730 4.343648 2.749331 3.109531 12 C 4.875566 5.003114 5.832742 3.862660 4.222111 13 C 6.007327 6.234088 6.916510 4.875566 5.027083 14 H 5.027083 4.920854 6.051282 4.222111 4.801911 15 H 6.916510 7.043945 7.867266 5.832742 6.051282 16 H 6.234088 6.629696 7.043945 5.003114 4.920854 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087928 1.748365 0.000000 9 C 1.545111 2.165400 2.156080 0.000000 10 H 2.165400 3.058059 2.501533 1.086549 0.000000 11 H 2.156080 2.501533 3.045845 1.087928 1.748365 12 C 2.527196 2.749309 2.749331 1.505669 2.139447 13 C 3.597486 3.966181 3.543951 2.509137 2.643721 14 H 2.814906 2.600056 3.109531 2.190699 3.073230 15 H 4.468095 4.671304 4.343648 3.489520 3.715067 16 H 3.927794 4.533409 3.793730 2.782544 2.469919 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 C 3.181664 1.316405 0.000000 14 H 2.549230 1.078436 2.074029 0.000000 15 H 4.088796 2.094309 1.073691 2.420350 0.000000 16 H 3.496088 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133995 -1.024369 -1.848980 2 1 0 -2.657745 -1.627772 -1.129145 3 1 0 -2.412770 -1.179426 -2.874190 4 6 0 -1.205335 -0.158813 -1.500660 5 1 0 -0.696287 0.412757 -2.260399 6 6 0 -0.757867 0.119721 -0.090260 7 1 0 -1.309318 -0.503632 0.608254 8 1 0 -0.979969 1.154430 0.162001 9 6 0 0.757867 -0.119721 0.090260 10 1 0 1.309318 0.503632 -0.608254 11 1 0 0.979969 -1.154430 -0.162001 12 6 0 1.205335 0.158813 1.500660 13 6 0 2.133995 1.024369 1.848980 14 1 0 0.696287 -0.412757 2.260399 15 1 0 2.412770 1.179426 2.874190 16 1 0 2.657745 1.627772 1.129145 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481247 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512942650 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002920 0.000003 0.000686 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692174743 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000024995 -0.001801767 -0.000060413 2 1 0.000542312 0.001437403 0.000799942 3 1 0.000822381 0.000719712 -0.000220041 4 6 0.000174913 -0.000071797 -0.002522472 5 1 -0.001397296 -0.000221185 0.000100807 6 6 -0.004038595 0.001035237 0.003473454 7 1 0.000346741 -0.000052871 -0.001154009 8 1 0.001279334 -0.000585466 -0.000373749 9 6 0.004038595 -0.001035237 -0.003473454 10 1 -0.000346741 0.000052871 0.001154009 11 1 -0.001279334 0.000585466 0.000373749 12 6 -0.000174913 0.000071797 0.002522472 13 6 0.000024995 0.001801767 0.000060413 14 1 0.001397296 0.000221185 -0.000100807 15 1 -0.000822381 -0.000719712 0.000220041 16 1 -0.000542312 -0.001437403 -0.000799942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038595 RMS 0.001427766 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 0.002317653 RMS 0.000813546 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533305D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699671 RMS(Int)= 0.00211506 Iteration 2 RMS(Cart)= 0.00283415 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A8 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A12 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D2 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D3 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D4 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D5 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D6 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D8 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D9 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D10 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D16 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D17 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D20 -2.13632 0.00012 0.08771 0.05606 0.14375 -1.99257 D21 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D22 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D23 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D24 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D25 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D26 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D27 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D28 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D29 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.187430 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.460748 1.862684 -0.343063 2 1 0 -4.933981 1.230483 0.386259 3 1 0 -4.755728 1.707129 -1.363485 4 6 0 -3.586791 2.786056 -0.004442 5 1 0 -3.145642 3.407192 -0.766647 6 6 0 -3.125869 3.068607 1.402326 7 1 0 -3.713884 2.493855 2.111044 8 1 0 -3.272711 4.119924 1.634589 9 6 0 -1.624970 2.732939 1.584147 10 1 0 -1.036955 3.307691 0.875429 11 1 0 -1.478128 1.681622 1.351884 12 6 0 -1.164048 3.015490 2.990915 13 6 0 -0.290091 3.938862 3.329536 14 1 0 -1.605197 2.394354 3.753120 15 1 0 0.004889 4.094417 4.349958 16 1 0 0.183142 4.571063 2.600214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416363 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 2.641747 2.461632 3.711702 2.139350 3.072164 8 H 3.227642 3.559075 4.124242 2.136416 2.508001 9 C 3.537389 3.826469 4.420687 2.524912 2.879808 10 H 3.910899 4.443073 4.626425 2.747351 2.674486 11 H 3.435353 3.616473 4.256353 2.739681 3.200994 12 C 4.828313 4.917609 5.794202 3.859338 4.266078 13 C 5.932359 6.128941 6.851788 4.828313 5.021510 14 H 5.021510 4.875567 6.047956 4.266078 4.881302 15 H 6.851788 6.950214 7.810637 5.794202 6.047956 16 H 6.128941 6.499694 6.950214 4.917609 4.875567 6 7 8 9 10 6 C 0.000000 7 H 1.085533 0.000000 8 H 1.086635 1.750926 0.000000 9 C 1.548687 2.167567 2.154372 0.000000 10 H 2.167567 3.058599 2.496928 1.085533 0.000000 11 H 2.154372 2.496928 3.040684 1.086635 1.750926 12 C 2.524912 2.747351 2.739681 1.507077 2.139350 13 C 3.537389 3.910899 3.435353 2.506498 2.641747 14 H 2.879808 2.674486 3.200994 2.195330 3.072164 15 H 4.420687 4.626425 4.256353 3.487087 3.711702 16 H 3.826469 4.443073 3.616473 2.771346 2.461632 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 C 3.227642 1.315706 0.000000 14 H 2.508001 1.077673 2.072301 0.000000 15 H 4.124242 2.092247 1.073532 2.416363 0.000000 16 H 3.559075 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085329 -1.038089 -1.836300 2 1 0 -2.558562 -1.670290 -1.106977 3 1 0 -2.380309 -1.193644 -2.856722 4 6 0 -1.211371 -0.114717 -1.497679 5 1 0 -0.770223 0.506419 -2.259883 6 6 0 -0.750450 0.167834 -0.090911 7 1 0 -1.338465 -0.406918 0.617808 8 1 0 -0.897291 1.219151 0.141353 9 6 0 0.750450 -0.167834 0.090911 10 1 0 1.338465 0.406918 -0.617808 11 1 0 0.897291 -1.219151 -0.141353 12 6 0 1.211371 0.114717 1.497679 13 6 0 2.085329 1.038089 1.836300 14 1 0 0.770223 -0.506419 2.259883 15 1 0 2.380309 1.193644 2.856722 16 1 0 2.558562 1.670290 1.106977 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220166 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938104366 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= 6.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000736 0.001144 0.000250 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692458174 A.U. after 11 cycles NFock= 11 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 -0.001456579 -0.000300400 0.000008023 2 1 0.000628989 0.000129172 0.000268713 3 1 0.000741885 -0.000155166 -0.000129479 4 6 -0.000721904 0.001718867 -0.001133083 5 1 0.000181979 -0.000833247 0.000057241 6 6 -0.001892733 0.000541147 0.001373425 7 1 0.000310014 -0.000205622 -0.000543803 8 1 0.000237711 -0.000560445 -0.000330536 9 6 0.001892733 -0.000541147 -0.001373425 10 1 -0.000310014 0.000205622 0.000543803 11 1 -0.000237711 0.000560445 0.000330536 12 6 0.000721904 -0.001718867 0.001133083 13 6 0.001456579 0.000300400 -0.000008023 14 1 -0.000181979 0.000833247 -0.000057241 15 1 -0.000741885 0.000155166 0.000129479 16 1 -0.000628989 -0.000129172 -0.000268713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892733 RMS 0.000802430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032714 RMS 0.000475290 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48886813D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013974 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A8 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A12 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D2 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D3 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D4 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D5 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D6 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D9 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D10 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D11 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D16 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D17 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D20 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D21 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D22 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D23 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D24 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D25 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D26 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D27 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D28 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D29 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.025278 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.462411 1.868100 -0.339741 2 1 0 -4.929276 1.235959 0.393462 3 1 0 -4.742352 1.697595 -1.361824 4 6 0 -3.592742 2.797022 -0.003389 5 1 0 -3.141308 3.406480 -0.768146 6 6 0 -3.127172 3.071570 1.405675 7 1 0 -3.713205 2.491229 2.110468 8 1 0 -3.268874 4.121020 1.644616 9 6 0 -1.623667 2.729976 1.580798 10 1 0 -1.037634 3.310317 0.876006 11 1 0 -1.481965 1.680526 1.341857 12 6 0 -1.158097 3.004524 2.989862 13 6 0 -0.288428 3.933446 3.326214 14 1 0 -1.609531 2.395066 3.754619 15 1 0 -0.008487 4.103951 4.348297 16 1 0 0.178437 4.565587 2.593011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 2.636877 2.450029 3.707534 2.139255 3.074275 8 H 3.230767 3.556108 4.133136 2.138641 2.519576 9 C 3.534086 3.816923 4.410332 2.528122 2.877226 10 H 3.909875 4.436292 4.618840 2.750524 2.671690 11 H 3.427246 3.602922 4.235599 2.740735 3.191308 12 C 4.826614 4.908249 5.787238 3.863950 4.268175 13 C 5.926805 6.116776 6.842088 4.826614 5.018008 14 H 5.018008 4.864321 6.039787 4.268175 4.881056 15 H 6.842088 6.933993 7.797789 5.787238 6.039787 16 H 6.116776 6.481757 6.933993 4.908249 4.864321 6 7 8 9 10 6 C 0.000000 7 H 1.084879 0.000000 8 H 1.085596 1.752331 0.000000 9 C 1.551734 2.168805 2.155407 0.000000 10 H 2.168805 3.058346 2.495282 1.084879 0.000000 11 H 2.155407 2.495282 3.039855 1.085596 1.752331 12 C 2.528122 2.750524 2.740735 1.509170 2.139255 13 C 3.534086 3.909875 3.427246 2.505530 2.636877 14 H 2.877226 2.671690 3.191308 2.199514 3.074275 15 H 4.410332 4.618840 4.235599 3.486497 3.707534 16 H 3.816923 4.436292 3.602922 2.764349 2.450029 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 C 3.230767 1.316189 0.000000 14 H 2.519576 1.077072 2.072548 0.000000 15 H 4.133136 2.091815 1.073356 2.415798 0.000000 16 H 3.556108 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086992 -1.032673 -1.832977 2 1 0 -2.553857 -1.664814 -1.099775 3 1 0 -2.366932 -1.203178 -2.855061 4 6 0 -1.217323 -0.103751 -1.496626 5 1 0 -0.765889 0.505707 -2.261383 6 6 0 -0.751752 0.170797 -0.087562 7 1 0 -1.337785 -0.409544 0.617231 8 1 0 -0.893454 1.220247 0.151380 9 6 0 0.751752 -0.170797 0.087562 10 1 0 1.337785 0.409544 -0.617231 11 1 0 0.893454 -1.220247 -0.151380 12 6 0 1.217323 0.103751 1.496626 13 6 0 2.086992 1.032673 1.832977 14 1 0 0.765889 -0.505707 2.261383 15 1 0 2.366932 1.203178 2.855061 16 1 0 2.553857 1.664814 1.099775 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947184 1.3670196 1.3503301 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578627538 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001012 -0.000709 0.000236 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000232615 -0.000261993 0.000013411 2 1 -0.000074160 0.000219186 0.000006450 3 1 -0.000236866 0.000204100 0.000002267 4 6 0.000690197 -0.000672525 -0.000011991 5 1 -0.000241949 0.000153480 0.000135064 6 6 -0.000899634 0.000633528 0.000136681 7 1 -0.000009999 -0.000044358 -0.000169589 8 1 -0.000007153 -0.000031133 0.000076447 9 6 0.000899634 -0.000633528 -0.000136681 10 1 0.000009999 0.000044358 0.000169589 11 1 0.000007153 0.000031133 -0.000076447 12 6 -0.000690197 0.000672525 0.000011991 13 6 -0.000232615 0.000261993 -0.000013411 14 1 0.000241949 -0.000153480 -0.000135064 15 1 0.000236866 -0.000204100 -0.000002267 16 1 0.000074160 -0.000219186 -0.000006450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899634 RMS 0.000327268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552737 RMS 0.000150746 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94935619D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28973 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253631 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A8 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A12 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D2 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D3 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D4 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D5 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D6 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D9 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D16 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D17 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D20 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D21 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D22 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D23 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D24 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D25 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D26 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D27 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D28 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D29 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030880 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.468623 1.867886 -0.342646 2 1 0 -4.944808 1.243860 0.391324 3 1 0 -4.751847 1.701559 -1.364541 4 6 0 -3.588995 2.787456 -0.006238 5 1 0 -3.132793 3.393809 -0.770368 6 6 0 -3.129181 3.064072 1.404363 7 1 0 -3.710903 2.474888 2.105171 8 1 0 -3.283418 4.111118 1.645833 9 6 0 -1.621658 2.737474 1.582110 10 1 0 -1.039936 3.326657 0.881302 11 1 0 -1.467421 1.690428 1.340640 12 6 0 -1.161845 3.014090 2.992711 13 6 0 -0.282216 3.933660 3.329119 14 1 0 -1.618046 2.407737 3.756841 15 1 0 0.001008 4.099987 4.351014 16 1 0 0.193968 4.557686 2.595149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 2.633325 2.444427 3.704120 2.137898 3.073655 8 H 3.223484 3.543328 4.126089 2.138877 2.524926 9 C 3.544866 3.833037 4.421985 2.528983 2.872013 10 H 3.921983 4.452656 4.632821 2.752483 2.666941 11 H 3.445599 3.632195 4.255065 2.742011 3.182975 12 C 4.834580 4.920542 5.796248 3.864727 4.264926 13 C 5.939299 6.132326 6.854948 4.834580 5.022253 14 H 5.022253 4.873260 6.045490 4.264926 4.874672 15 H 6.854948 6.949654 7.810867 5.796248 6.045490 16 H 6.132326 6.499639 6.949654 4.920542 4.873260 6 7 8 9 10 6 C 0.000000 7 H 1.084744 0.000000 8 H 1.085543 1.752422 0.000000 9 C 1.552702 2.169674 2.156944 0.000000 10 H 2.169674 3.058991 2.496617 1.084744 0.000000 11 H 2.156944 2.496617 3.041502 1.085543 1.752422 12 C 2.528983 2.752483 2.742011 1.509219 2.137898 13 C 3.544866 3.921983 3.445599 2.505396 2.633325 14 H 2.872013 2.666941 3.182975 2.199590 3.073655 15 H 4.421985 4.632821 4.255065 3.486591 3.704120 16 H 3.833037 4.452656 3.632195 2.763317 2.444427 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 C 3.223484 1.316254 0.000000 14 H 2.524926 1.076884 2.072638 0.000000 15 H 4.126089 2.091981 1.073382 2.416213 0.000000 16 H 3.543328 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093203 -1.032887 -1.835882 2 1 0 -2.569388 -1.656913 -1.101912 3 1 0 -2.376427 -1.199214 -2.857777 4 6 0 -1.213575 -0.113317 -1.499474 5 1 0 -0.757374 0.493036 -2.263605 6 6 0 -0.753761 0.163299 -0.088873 7 1 0 -1.335483 -0.425885 0.611935 8 1 0 -0.907999 1.210345 0.152597 9 6 0 0.753761 -0.163299 0.088873 10 1 0 1.335483 0.425885 -0.611935 11 1 0 0.907999 -1.210345 -0.152597 12 6 0 1.213575 0.113317 1.499474 13 6 0 2.093203 1.032887 1.835882 14 1 0 0.757374 -0.493036 2.263605 15 1 0 2.376427 1.199214 2.857777 16 1 0 2.569388 1.656913 1.101912 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364496 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628347165 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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000531 0.000204 -0.000046 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000143792 0.000070655 0.000007828 2 1 -0.000008668 0.000001028 -0.000011329 3 1 -0.000019692 0.000009242 0.000008802 4 6 -0.000088270 -0.000118357 0.000139793 5 1 0.000019945 0.000040444 0.000001480 6 6 -0.000132050 -0.000074770 -0.000197138 7 1 0.000019020 -0.000012413 0.000035751 8 1 0.000083757 0.000035727 -0.000003680 9 6 0.000132050 0.000074770 0.000197138 10 1 -0.000019020 0.000012413 -0.000035751 11 1 -0.000083757 -0.000035727 0.000003680 12 6 0.000088270 0.000118357 -0.000139793 13 6 -0.000143792 -0.000070655 -0.000007828 14 1 -0.000019945 -0.000040444 -0.000001480 15 1 0.000019692 -0.000009242 -0.000008802 16 1 0.000008668 -0.000001028 0.000011329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197138 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151903 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18214734D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325346 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A8 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A12 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D2 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D3 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D4 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D5 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D6 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D7 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D8 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D9 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D16 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D17 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D20 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D21 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D22 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D23 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D24 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D25 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D26 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D27 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D28 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D29 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008060 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466553 1.867439 -0.342019 2 1 0 -4.940658 1.241618 0.391763 3 1 0 -4.750296 1.701285 -1.363797 4 6 0 -3.589402 2.789167 -0.005532 5 1 0 -3.135311 3.397349 -0.769522 6 6 0 -3.128811 3.065937 1.404456 7 1 0 -3.711697 2.479153 2.106349 8 1 0 -3.279500 4.113774 1.644808 9 6 0 -1.622029 2.735609 1.582017 10 1 0 -1.039142 3.322392 0.880124 11 1 0 -1.471339 1.687772 1.341665 12 6 0 -1.161437 3.012379 2.992005 13 6 0 -0.284286 3.934107 3.328492 14 1 0 -1.615528 2.404197 3.755995 15 1 0 -0.000543 4.100260 4.350270 16 1 0 0.189819 4.559927 2.594710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225306 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 C 5.935919 6.128269 6.851884 4.832225 5.020973 14 H 5.020973 4.870948 6.044263 4.265380 4.876104 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 6.128269 6.495071 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 C 3.542168 3.918887 3.440695 2.505221 2.634105 14 H 2.873614 2.668497 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251030 3.486361 3.704818 16 H 3.829101 4.448589 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225306 1.316131 0.000000 14 H 2.522508 1.076924 2.072580 0.000000 15 H 4.127353 2.091899 1.073380 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091134 -1.033334 -1.835256 2 1 0 -2.565239 -1.659155 -1.101473 3 1 0 -2.374876 -1.199488 -2.857033 4 6 0 -1.213982 -0.111606 -1.498769 5 1 0 -0.759891 0.496576 -2.262759 6 6 0 -0.753391 0.165164 -0.088780 7 1 0 -1.336277 -0.421620 0.613112 8 1 0 -0.904080 1.213001 0.151572 9 6 0 0.753391 -0.165164 0.088780 10 1 0 1.336277 0.421620 -0.613112 11 1 0 0.904080 -1.213001 -0.151572 12 6 0 1.213982 0.111606 1.498769 13 6 0 2.091134 1.033334 1.835256 14 1 0 0.759891 -0.496576 2.262759 15 1 0 2.374876 1.199488 2.857033 16 1 0 2.565239 1.659155 1.101473 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977079532 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= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\anti2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000010 -0.000017 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000019102 -0.000004543 -0.000018484 2 1 -0.000004964 -0.000003446 0.000002510 3 1 0.000004797 -0.000005396 0.000002231 4 6 0.000020210 0.000004587 0.000018502 5 1 -0.000001949 0.000008507 -0.000005469 6 6 -0.000071399 0.000017211 -0.000032786 7 1 0.000017066 0.000004506 0.000009155 8 1 0.000000708 -0.000000813 0.000003581 9 6 0.000071399 -0.000017211 0.000032786 10 1 -0.000017066 -0.000004506 -0.000009155 11 1 -0.000000708 0.000000813 -0.000003581 12 6 -0.000020210 -0.000004587 -0.000018502 13 6 0.000019102 0.000004543 0.000018484 14 1 0.000001949 -0.000008507 0.000005469 15 1 -0.000004797 0.000005396 -0.000002231 16 1 0.000004964 0.000003446 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071399 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059772 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52200482D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017137 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.09D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A8 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D2 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D3 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D4 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D5 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D6 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D9 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D16 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D17 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D20 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D21 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D22 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D23 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D24 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D25 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D26 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D27 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D28 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D29 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2257 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2692 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.7722 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -174.2692 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 125.2257 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -55.8156 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466553 1.867439 -0.342019 2 1 0 -4.940658 1.241618 0.391763 3 1 0 -4.750296 1.701285 -1.363797 4 6 0 -3.589402 2.789167 -0.005532 5 1 0 -3.135311 3.397349 -0.769522 6 6 0 -3.128811 3.065937 1.404456 7 1 0 -3.711697 2.479153 2.106349 8 1 0 -3.279500 4.113774 1.644808 9 6 0 -1.622029 2.735609 1.582017 10 1 0 -1.039142 3.322392 0.880124 11 1 0 -1.471339 1.687772 1.341665 12 6 0 -1.161437 3.012379 2.992005 13 6 0 -0.284286 3.934107 3.328492 14 1 0 -1.615528 2.404197 3.755995 15 1 0 -0.000543 4.100260 4.350270 16 1 0 0.189819 4.559927 2.594710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225306 3.546667 4.127353 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 C 5.935919 6.128269 6.851884 4.832225 5.020973 14 H 5.020973 4.870948 6.044263 4.265380 4.876104 15 H 6.851884 6.945959 7.808059 5.794125 6.044263 16 H 6.128269 6.495071 6.945959 4.917252 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 C 3.542168 3.918887 3.440695 2.505221 2.634105 14 H 2.873614 2.668497 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251030 3.486361 3.704818 16 H 3.829101 4.448589 3.624575 2.763418 2.445740 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225306 1.316131 0.000000 14 H 2.522508 1.076924 2.072580 0.000000 15 H 4.127353 2.091899 1.073380 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091134 -1.033334 -1.835256 2 1 0 -2.565239 -1.659155 -1.101473 3 1 0 -2.374876 -1.199488 -2.857033 4 6 0 -1.213982 -0.111606 -1.498769 5 1 0 -0.759891 0.496576 -2.262759 6 6 0 -0.753391 0.165164 -0.088780 7 1 0 -1.336277 -0.421620 0.613112 8 1 0 -0.904080 1.213001 0.151572 9 6 0 0.753391 -0.165164 0.088780 10 1 0 1.336277 0.421620 -0.613112 11 1 0 0.904080 -1.213001 -0.151572 12 6 0 1.213982 0.111606 1.498769 13 6 0 2.091134 1.033334 1.835256 14 1 0 0.759891 -0.496576 2.262759 15 1 0 2.374876 1.199488 2.857033 16 1 0 2.565239 1.659155 1.101473 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 13 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 14 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049643 -0.045509 -0.082180 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 14 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 H 0.000182 0.001403 0.000000 0.000003 8 H 0.000918 0.000209 -0.000010 0.000062 9 C -0.080102 -0.040147 0.002628 -0.001951 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000950 -0.000553 -0.000059 0.000058 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 13 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7920 YY= -39.0284 ZZ= -37.3665 XY= 2.7277 XZ= -0.4608 YZ= -0.9140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7297 YY= 0.0339 ZZ= 1.6958 XY= 2.7277 XZ= -0.4608 YZ= -0.9140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -610.4768 YYYY= -164.4304 ZZZZ= -483.6247 XXXY= -70.5160 XXXZ= -237.2418 YYYX= -92.9717 YYYZ= -87.8373 ZZZX= -204.0536 ZZZY= -79.8956 XXYY= -111.6083 XXZZ= -177.0504 YYZZ= -116.1394 XXYZ= -13.2287 YYXZ= -73.3744 ZZXY= -19.5274 N-N= 2.130977079532D+02 E-N=-9.643706277740D+02 KE= 2.312831655399D+02 Symmetry AG KE= 1.171603307445D+02 Symmetry AU KE= 1.141228347954D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|JL8013|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti2_op t||0,1|C,-4.466553347,1.8674389215,-0.3420193119|H,-4.940658466,1.2416 183399,0.3917633129|H,-4.7502958076,1.7012853766,-1.3637965568|C,-3.58 94015965,2.7891667797,-0.0055322149|H,-3.135310586,3.397348644,-0.7695 220183|C,-3.1288105132,3.0659372362,1.4044564293|H,-3.7116970376,2.479 1533335,2.1063486133|H,-3.2794999119,4.1137740874,1.6448084134|C,-1.62 20285699,2.735608589,1.5820166307|H,-1.0391420454,3.3223924917,0.88012 44467|H,-1.4713391712,1.6877717378,1.3416646466|C,-1.1614374865,3.0123 790455,2.9920052749|C,-0.284285736,3.9341069037,3.3284923719|H,-1.6155 28497,2.4041971812,3.7559950783|H,-0.0005432755,4.1002604486,4.3502696 168|H,0.1898193829,4.5599274854,2.5947097471||Version=EM64W-G09RevD.01 |State=1-AG|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipole=0., 0.,0.|Quadrupole=-1.2859696,0.0251752,1.2607943,2.0279574,-0.3425993,- 0.679552|PG=CI [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:43:32 2015.