Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9336. 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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- HF/3-21G -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.49508 -0.17408 -1.48305 H -4.90015 0.46115 -2.24285 C -5.0495 -0.10795 -0.04783 H -5.4014 0.88231 0.15331 H -5.85791 -0.80141 0.05454 C -3.93394 -0.46899 0.95056 H -3.12553 0.22448 0.84819 H -3.58204 -1.45924 0.74941 C -3.49414 -1.0368 -1.78371 H -3.10892 -1.08275 -2.7809 H -3.08907 -1.67203 -1.0239 C -4.48836 -0.40286 2.38577 H -5.52076 -0.61462 2.57077 C -3.66869 -0.07647 3.41444 H -4.05391 -0.03052 4.41164 H -2.6363 0.13529 3.22944 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 0.0002 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -179.9998 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -179.9998 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 0.0002 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 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 -4.495077 -0.174076 -1.483047 2 1 0 -4.900150 0.461147 -2.242854 3 6 0 -5.049501 -0.107951 -0.047832 4 1 0 -5.401402 0.882305 0.153311 5 1 0 -5.857914 -0.801413 0.054535 6 6 0 -3.933940 -0.468986 0.950555 7 1 0 -3.125528 0.224476 0.848188 8 1 0 -3.582039 -1.459242 0.749413 9 6 0 -3.494142 -1.036803 -1.783708 10 1 0 -3.108924 -1.082746 -2.780902 11 1 0 -3.089071 -1.672029 -1.023902 12 6 0 -4.488364 -0.402861 2.385770 13 1 0 -5.520755 -0.614619 2.570774 14 6 0 -3.668690 -0.076469 3.414444 15 1 0 -4.053907 -0.030523 4.411638 16 1 0 -2.636298 0.135288 3.229440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.572092 2.148263 2.468846 3.024610 8 H 2.732978 3.791962 2.148263 3.024610 2.468846 9 C 1.355200 2.105120 2.509019 3.327561 3.003658 10 H 2.105120 2.425200 3.490808 4.210284 3.959267 11 H 2.105120 3.052261 2.691159 3.641062 3.096367 12 C 3.875582 4.726546 2.514809 2.732978 2.732978 13 H 4.204707 4.971262 2.708485 2.845902 2.545589 14 C 4.967682 5.814684 3.727598 3.815302 4.075197 15 H 5.912914 6.726079 4.569910 4.558767 4.778395 16 H 5.075264 5.931039 4.077159 4.203143 4.619117 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 2.827019 2.941697 2.569607 0.000000 10 H 3.870546 3.857383 3.581719 1.070000 0.000000 11 H 2.461625 2.665104 1.852819 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.333003 5.390696 13 H 2.272510 3.067328 2.790944 4.821506 5.888677 14 C 2.509019 2.640315 3.003658 5.288998 6.301448 15 H 3.490808 3.691218 3.959267 6.301449 7.330267 16 H 2.691159 2.432625 3.096367 5.219325 6.150707 11 12 13 14 15 11 H 0.000000 12 C 3.898034 0.000000 13 H 4.466867 1.070000 0.000000 14 C 4.751914 1.355200 2.105120 0.000000 15 H 5.759388 2.105120 2.425200 1.070000 0.000000 16 H 4.643524 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042290 0.397607 -0.253533 2 1 0 -2.753968 1.014855 -0.760897 3 6 0 -0.618258 0.921326 0.010007 4 1 0 -0.341590 1.607019 -0.763414 5 1 0 -0.591285 1.420786 0.955899 6 6 0 0.368758 -0.260692 0.025317 7 1 0 0.341786 -0.760152 -0.920575 8 1 0 0.092091 -0.946385 0.798738 9 6 0 -2.394066 -0.845035 0.157150 10 1 0 -3.383490 -1.208918 -0.025961 11 1 0 -1.682388 -1.462282 0.664517 12 6 0 1.792790 0.263027 0.288857 13 1 0 1.938115 1.145392 0.876405 14 6 0 2.861878 -0.393654 -0.223383 15 1 0 3.851302 -0.029771 -0.040275 16 1 0 2.716553 -1.276020 -0.810928 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734591 1.5850096 1.4496750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1870962580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722676. 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) = -231.676370019 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279225 0.402481 0.275600 -0.044020 -0.043581 -0.076482 2 H 0.402481 0.442208 -0.030937 -0.001618 0.000649 0.002025 3 C 0.275600 -0.030937 5.448676 0.385909 0.385192 0.245789 4 H -0.044020 -0.001618 0.385909 0.496924 -0.024720 -0.042307 5 H -0.043581 0.000649 0.385192 -0.024720 0.495507 -0.046408 6 C -0.076482 0.002025 0.245789 -0.042307 -0.046408 5.457134 7 H 0.000466 0.000001 -0.043675 -0.001717 0.003068 0.391281 8 H -0.002173 -0.000009 -0.046155 0.003261 -0.001967 0.384190 9 C 0.532715 -0.039914 -0.084871 0.002730 -0.000627 -0.015897 10 H -0.048973 -0.001488 0.002501 -0.000039 -0.000065 0.000215 11 H -0.053773 0.001856 -0.002230 0.000051 0.000176 -0.001222 12 C 0.004818 -0.000028 -0.080433 -0.001053 0.000065 0.272857 13 H 0.000015 -0.000001 -0.002174 0.000435 0.001733 -0.032551 14 C -0.000079 0.000000 0.002982 0.000155 0.000054 -0.085469 15 H 0.000000 0.000000 -0.000072 -0.000003 0.000001 0.002657 16 H -0.000001 0.000000 0.000026 0.000007 0.000001 -0.001481 7 8 9 10 11 12 1 C 0.000466 -0.002173 0.532715 -0.048973 -0.053773 0.004818 2 H 0.000001 -0.000009 -0.039914 -0.001488 0.001856 -0.000028 3 C -0.043675 -0.046155 -0.084871 0.002501 -0.002230 -0.080433 4 H -0.001717 0.003261 0.002730 -0.000039 0.000051 -0.001053 5 H 0.003068 -0.001967 -0.000627 -0.000065 0.000176 0.000065 6 C 0.391281 0.384190 -0.015897 0.000215 -0.001222 0.272857 7 H 0.474860 -0.023026 0.001991 -0.000044 -0.000202 -0.042722 8 H -0.023026 0.499943 -0.003166 0.000042 0.002530 -0.048421 9 C 0.001991 -0.003166 5.244900 0.394556 0.399307 0.000225 10 H -0.000044 0.000042 0.394556 0.459104 -0.018584 -0.000001 11 H -0.000202 0.002530 0.399307 -0.018584 0.460743 0.000121 12 C -0.042722 -0.048421 0.000225 -0.000001 0.000121 5.282184 13 H 0.001674 0.001068 -0.000003 0.000000 -0.000002 0.397980 14 C -0.000290 -0.000918 -0.000001 0.000000 -0.000005 0.540960 15 H 0.000064 -0.000061 0.000000 0.000000 0.000000 -0.051101 16 H 0.001585 0.000269 0.000000 0.000000 0.000000 -0.054246 13 14 15 16 1 C 0.000015 -0.000079 0.000000 -0.000001 2 H -0.000001 0.000000 0.000000 0.000000 3 C -0.002174 0.002982 -0.000072 0.000026 4 H 0.000435 0.000155 -0.000003 0.000007 5 H 0.001733 0.000054 0.000001 0.000001 6 C -0.032551 -0.085469 0.002657 -0.001481 7 H 0.001674 -0.000290 0.000064 0.001585 8 H 0.001068 -0.000918 -0.000061 0.000269 9 C -0.000003 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 -0.000005 0.000000 0.000000 12 C 0.397980 0.540960 -0.051101 -0.054246 13 H 0.447491 -0.038723 -0.001325 0.001986 14 C -0.038723 5.213583 0.393831 0.400378 15 H -0.001325 0.393831 0.465545 -0.019003 16 H 0.001986 0.400378 -0.019003 0.463029 Mulliken charges: 1 1 C -0.226238 2 H 0.224772 3 C -0.456130 4 H 0.226006 5 H 0.230923 6 C -0.454331 7 H 0.236685 8 H 0.234594 9 C -0.431945 10 H 0.212777 11 H 0.211234 12 C -0.221206 13 H 0.222398 14 C -0.426459 15 H 0.209468 16 H 0.207450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001466 3 C 0.000799 6 C 0.016949 9 C -0.007934 12 C 0.001192 14 C -0.009540 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5382 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1780 YYY= 0.1771 ZZZ= 0.0842 XYY= -1.3480 XXY= 0.4411 XXZ= -4.6547 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2397 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= 10.3842 XXXZ= 15.8391 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5089 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5532 YYXZ= -0.9545 ZZXY= -2.1200 N-N= 2.151870962580D+02 E-N=-9.684523379471D+02 KE= 2.311437172206D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033516124 -0.037189079 0.004443135 2 1 -0.003193430 0.002003712 -0.000222393 3 6 0.022644727 0.001159991 -0.022266617 4 1 -0.005269244 0.008121410 0.002988542 5 1 -0.010419210 -0.004884557 0.001166545 6 6 -0.032428849 0.003947372 0.022472752 7 1 0.007517301 0.003440089 -0.000865988 8 1 0.002128347 -0.006903113 0.003004193 9 6 -0.038319042 0.035154712 0.002078537 10 1 0.003359401 -0.003717069 -0.000565857 11 1 0.004542520 -0.002197613 -0.008761023 12 6 0.051210127 0.013449165 0.026954874 13 1 -0.003095540 -0.002169179 -0.002870732 14 6 -0.039004311 -0.013037060 -0.035633467 15 1 0.004200958 0.001043823 0.003860844 16 1 0.002610121 0.001777396 0.004216656 ------------------------------------------------------------------- Cartesian Forces: Max 0.051210127 RMS 0.017618836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042848602 RMS 0.011172869 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=-2.78745378D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476695 RMS(Int)= 0.01175347 Iteration 2 RMS(Cart)= 0.01690158 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016983 RMS(Int)= 0.00061925 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R2 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R3 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R4 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R5 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R6 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R7 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R8 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R9 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R10 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R11 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 R12 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R13 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R14 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R15 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 A1 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A2 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A3 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A4 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A5 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A6 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A7 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A8 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A9 1.91063 -0.00747 0.00000 -0.01290 -0.01549 1.89515 A10 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A11 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A12 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A13 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A14 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A15 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A16 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A17 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A18 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 A19 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A20 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A21 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A22 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A23 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A24 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 D1 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D2 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D3 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D4 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D5 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D6 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D7 0.00000 0.00016 0.00000 0.00673 0.00685 0.00685 D8 -3.14159 0.00100 0.00000 0.02172 0.02183 -3.11975 D9 -3.14159 -0.00100 0.00000 -0.02166 -0.02178 3.11982 D10 0.00000 -0.00016 0.00000 -0.00668 -0.00679 -0.00679 D11 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D12 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D13 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D14 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D15 3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D16 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D17 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D18 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D19 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02756 D20 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D21 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D22 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D23 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D24 -1.57080 -0.00158 0.00000 0.00721 0.00754 -1.56325 D25 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D26 3.14159 0.00044 0.00000 0.00833 0.00835 -3.13325 D27 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D28 0.00000 0.00030 0.00000 0.00497 0.00495 0.00495 D29 3.14159 0.00045 0.00000 0.00759 0.00757 -3.13403 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.888466 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.445922 -0.230842 -1.505493 2 1 0 -4.935667 0.461381 -2.163500 3 6 0 -4.911199 -0.174766 -0.033246 4 1 0 -5.250338 0.836218 0.154225 5 1 0 -5.766275 -0.832648 0.076487 6 6 0 -3.876942 -0.517987 1.074444 7 1 0 -3.027438 0.143194 0.983144 8 1 0 -3.540805 -1.537669 0.972896 9 6 0 -3.553373 -1.034925 -2.050402 10 1 0 -3.345473 -0.970629 -3.100548 11 1 0 -3.022550 -1.773008 -1.494058 12 6 0 -4.474839 -0.359264 2.468596 13 1 0 -5.523113 -0.563947 2.579186 14 6 0 -3.774254 0.006771 3.520827 15 1 0 -4.230436 0.099897 4.487283 16 1 0 -2.727079 0.223723 3.435982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073310 0.000000 3 C 1.545037 2.223345 0.000000 4 H 2.130813 2.368832 1.082704 0.000000 5 H 2.146664 2.716976 1.084437 1.748527 0.000000 6 C 2.657493 3.544622 1.553856 2.137029 2.159748 7 H 2.888826 3.693772 2.163956 2.471573 3.045575 8 H 2.944393 3.972256 2.178946 3.037773 2.500664 9 C 1.319136 2.040211 2.579241 3.352797 3.075957 10 H 2.074240 2.336114 3.534577 4.181716 3.996607 11 H 2.098665 3.016730 2.873211 3.806301 3.298320 12 C 3.976269 4.726747 2.546304 2.717884 2.759364 13 H 4.237441 4.887684 2.711218 2.813415 2.528800 14 C 5.076563 5.819547 3.735912 3.768397 4.066479 15 H 6.005763 6.697830 4.579745 4.511958 4.762726 16 H 5.251593 6.023997 4.118825 4.184724 4.651756 6 7 8 9 10 6 C 0.000000 7 H 1.080349 0.000000 8 H 1.078448 1.757541 0.000000 9 C 3.183801 3.296510 3.064840 0.000000 10 H 4.232954 4.244795 4.117358 1.072456 0.000000 11 H 2.983666 3.131834 2.531765 1.065860 1.824528 12 C 1.525232 2.134011 2.120890 4.661219 5.715295 13 H 2.230749 3.045619 2.730906 5.053196 6.096464 14 C 2.504137 2.648807 2.988602 5.672082 6.706845 15 H 3.486288 3.705141 3.938036 6.669900 7.713907 16 H 2.729318 2.472471 3.135513 5.689233 6.673463 11 12 13 14 15 11 H 0.000000 12 C 4.450892 0.000000 13 H 4.930107 1.073781 0.000000 14 C 5.374173 1.316051 2.066620 0.000000 15 H 6.383040 2.084624 2.398445 1.072759 0.000000 16 H 5.327244 2.080955 3.028586 1.072773 1.838654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060314 0.398179 -0.240903 2 1 0 -2.643049 1.134653 -0.760539 3 6 0 -0.590554 0.794432 0.023538 4 1 0 -0.299122 1.477228 -0.764565 5 1 0 -0.550489 1.339305 0.960295 6 6 0 0.476129 -0.334822 0.061482 7 1 0 0.454735 -0.874005 -0.874455 8 1 0 0.269245 -1.021344 0.867048 9 6 0 -2.685320 -0.707582 0.115157 10 1 0 -3.722924 -0.836486 -0.123430 11 1 0 -2.208439 -1.495308 0.651935 12 6 0 1.878807 0.225558 0.273143 13 1 0 1.966755 1.117885 0.863925 14 6 0 2.963912 -0.328708 -0.224176 15 1 0 3.934490 0.092177 -0.046284 16 1 0 2.902845 -1.216443 -0.823375 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960960 1.4249660 1.3358238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3076946772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.007526 0.003342 0.009733 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722450. 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) = -231.685300785 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003212452 -0.003887653 0.009762039 2 1 -0.003568709 0.003281644 0.002203544 3 6 0.005127706 0.002076357 -0.007941244 4 1 -0.003081160 0.000686679 0.000295050 5 1 -0.002463329 0.000119328 -0.000147640 6 6 -0.006593044 0.002013289 -0.001735182 7 1 0.003352398 -0.001281147 -0.001562950 8 1 0.002511637 -0.004299118 -0.003882433 9 6 -0.006285415 0.005015432 0.004451890 10 1 0.001775267 -0.001785412 -0.000500242 11 1 0.004115853 -0.003516364 0.002839318 12 6 0.003365022 0.002448147 -0.003937063 13 1 -0.001784346 -0.002134761 -0.001536234 14 6 -0.003229367 -0.000174970 -0.002492392 15 1 0.002232777 0.000162640 0.001198689 16 1 0.001312259 0.001275908 0.002984850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009762039 RMS 0.003450149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018066527 RMS 0.004207051 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= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50643139D-03 EMin= 2.35980289D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315113 RMS(Int)= 0.00289773 Iteration 2 RMS(Cart)= 0.00450973 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R2 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R3 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R4 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R5 2.04929 0.00185 -0.00610 0.01326 0.00715 2.05644 R6 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R7 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R8 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R9 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R10 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R11 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 R12 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R13 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R14 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R15 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 A1 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A2 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A3 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A4 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A5 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A6 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A7 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A8 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A9 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A10 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A11 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A12 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A13 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A14 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A15 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A16 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A17 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A18 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 A19 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A20 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A21 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A22 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A23 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A24 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 D1 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D2 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D3 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D4 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D5 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D6 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D7 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D8 -3.11975 -0.00116 -0.00489 -0.04220 -0.04737 3.11606 D9 3.11982 0.00015 0.00487 0.01624 0.02141 3.14123 D10 -0.00679 -0.00086 0.00152 -0.01033 -0.00852 -0.01530 D11 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D12 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D13 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D14 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D15 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D16 0.99373 0.00047 0.01196 0.05174 0.06378 1.05752 D17 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09636 D18 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D19 -1.02756 -0.00133 -0.00440 0.04856 0.04418 -0.98337 D20 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D21 -2.58833 0.00021 -0.00664 0.04958 0.04299 -2.54533 D22 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D23 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D24 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D25 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D26 -3.13325 0.00065 -0.00187 0.01960 0.01778 -3.11547 D27 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D28 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 D29 -3.13403 0.00015 -0.00169 0.00000 -0.00173 -3.13576 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.341175 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.484177 -0.248802 -1.482397 2 1 0 -5.010548 0.385130 -2.174894 3 6 0 -4.939289 -0.108104 -0.039102 4 1 0 -5.229800 0.924925 0.128180 5 1 0 -5.824779 -0.726233 0.095252 6 6 0 -3.890406 -0.506110 1.024644 7 1 0 -3.023558 0.136851 0.925908 8 1 0 -3.572132 -1.530581 0.861038 9 6 0 -3.538635 -1.033083 -1.943529 10 1 0 -3.301608 -1.049583 -2.990455 11 1 0 -2.955600 -1.675021 -1.313516 12 6 0 -4.455928 -0.386461 2.428113 13 1 0 -5.497249 -0.634846 2.540497 14 6 0 -3.760109 -0.026546 3.480916 15 1 0 -4.201706 0.020257 4.457990 16 1 0 -2.720179 0.233708 3.407178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076331 0.000000 3 C 1.519877 2.193163 0.000000 4 H 2.127804 2.375626 1.086062 0.000000 5 H 2.124649 2.655496 1.088222 1.755394 0.000000 6 C 2.589214 3.505149 1.546001 2.155339 2.157318 7 H 2.842898 3.691171 2.158998 2.474860 3.046595 8 H 2.822493 3.867282 2.168596 3.051959 2.511538 9 C 1.312169 2.057033 2.538555 3.314485 3.078512 10 H 2.077007 2.375714 3.504121 4.164431 3.999067 11 H 2.097419 3.034634 2.830968 3.743019 3.334218 12 C 3.913035 4.700067 2.529480 2.758315 2.726067 13 H 4.166416 4.848932 2.691302 2.885081 2.468775 14 C 5.020772 5.807001 3.713171 3.782344 4.026803 15 H 5.953182 6.691973 4.558984 4.541217 4.714349 16 H 5.220388 6.035581 4.113165 4.186622 4.639922 6 7 8 9 10 6 C 0.000000 7 H 1.083777 0.000000 8 H 1.085176 1.756552 0.000000 9 C 3.035045 3.141292 2.848547 0.000000 10 H 4.094273 4.101565 3.890827 1.073549 0.000000 11 H 2.776186 2.881409 2.264875 1.071882 1.822915 12 C 1.517846 2.140599 2.132096 4.513403 5.579702 13 H 2.212765 3.053124 2.707213 4.909303 5.965256 14 C 2.506038 2.664071 3.026751 5.521483 6.567760 15 H 3.487381 3.725215 3.967307 6.521398 7.578526 16 H 2.755581 2.501624 3.212689 5.559199 6.550924 11 12 13 14 15 11 H 0.000000 12 C 4.232158 0.000000 13 H 4.732373 1.076418 0.000000 14 C 5.133350 1.312286 2.066899 0.000000 15 H 6.143047 2.085772 2.405072 1.073252 0.000000 16 H 5.097413 2.087104 3.036057 1.074535 1.828849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042899 0.405907 -0.200184 2 1 0 -2.673979 1.154830 -0.646661 3 6 0 -0.596682 0.836867 -0.019202 4 1 0 -0.330857 1.494478 -0.841647 5 1 0 -0.531442 1.414997 0.900437 6 6 0 0.431521 -0.315839 0.045492 7 1 0 0.404013 -0.868336 -0.886476 8 1 0 0.170432 -0.995942 0.849793 9 6 0 -2.571047 -0.753121 0.115253 10 1 0 -3.612449 -0.947070 -0.059030 11 1 0 -2.002452 -1.555578 0.541509 12 6 0 1.835094 0.210281 0.284318 13 1 0 1.913595 1.074133 0.921712 14 6 0 2.924121 -0.326684 -0.213463 15 1 0 3.897262 0.069906 0.004671 16 1 0 2.885233 -1.185878 -0.857588 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117714 1.4914388 1.3853401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2449088076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003230 -0.000626 -0.003415 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722646. 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) = -231.688041561 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002809847 0.006446640 0.003696073 2 1 -0.001477330 -0.001311204 -0.000508695 3 6 0.002613082 -0.002054210 -0.002202426 4 1 -0.000968761 -0.001432031 0.000903326 5 1 -0.001136212 0.002106465 0.000653614 6 6 -0.003178921 0.002014945 0.000451591 7 1 0.001151404 -0.001707827 -0.000430767 8 1 -0.000649954 -0.000181463 -0.000517605 9 6 0.004012387 -0.001541145 -0.001441085 10 1 0.000469241 -0.001112564 0.000153388 11 1 0.000308274 -0.000897582 0.000001790 12 6 -0.000860193 -0.001807906 -0.005029338 13 1 -0.000028535 -0.001321799 -0.000319853 14 6 0.001743021 0.002050181 0.003297304 15 1 0.000675617 0.000419197 0.000329349 16 1 0.000136727 0.000330302 0.000963334 ------------------------------------------------------------------- Cartesian Forces: Max 0.006446640 RMS 0.001971950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006026078 RMS 0.001346969 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07140113D-03 EMin= 1.91962126D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937854 RMS(Int)= 0.00392605 Iteration 2 RMS(Cart)= 0.00700541 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R2 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R3 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R4 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R5 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R6 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R7 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R8 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R9 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R10 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R11 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 R12 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R13 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R14 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R15 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 A1 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A2 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A3 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A4 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A5 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A6 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A7 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A8 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A9 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A10 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A11 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A12 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A13 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A14 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A15 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A16 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A17 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A18 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 A19 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A20 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A21 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A22 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A23 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A24 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 D1 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D2 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D3 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D4 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D5 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D6 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D7 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D8 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 D9 3.14123 -0.00079 0.00422 -0.04458 -0.04038 3.10085 D10 -0.01530 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D11 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D12 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D13 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D14 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D15 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D16 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D17 -3.09636 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D18 1.12099 0.00062 0.01086 -0.05542 -0.04457 1.07641 D19 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D20 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D21 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34963 D22 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D23 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D24 -1.50001 0.00067 0.01248 0.17662 0.18910 -1.31091 D25 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D26 -3.11547 -0.00023 0.00351 -0.01274 -0.00924 -3.12471 D27 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D28 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 D29 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12572 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.411546 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.480199 -0.217860 -1.462872 2 1 0 -5.064405 0.352189 -2.166289 3 6 0 -4.946260 -0.097938 -0.030204 4 1 0 -5.171965 0.943267 0.179233 5 1 0 -5.881065 -0.645984 0.081025 6 6 0 -3.934893 -0.612547 1.013774 7 1 0 -2.996961 -0.080930 0.893250 8 1 0 -3.737831 -1.666457 0.834893 9 6 0 -3.489066 -0.960510 -1.906877 10 1 0 -3.253178 -1.010125 -2.953303 11 1 0 -2.873269 -1.559361 -1.262115 12 6 0 -4.450918 -0.440887 2.425654 13 1 0 -5.471647 -0.748119 2.583461 14 6 0 -3.752131 0.034434 3.434528 15 1 0 -4.166175 0.120140 4.421288 16 1 0 -2.735741 0.366187 3.320376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077519 0.000000 3 C 1.511334 2.186191 0.000000 4 H 2.126797 2.421243 1.085778 0.000000 5 H 2.128223 2.591082 1.089306 1.743040 0.000000 6 C 2.566498 3.509888 1.541939 2.155774 2.158407 7 H 2.787482 3.717888 2.157040 2.507875 3.049106 8 H 2.815896 3.852509 2.160774 3.049145 2.490608 9 C 1.315680 2.066922 2.527715 3.287608 3.126074 10 H 2.086780 2.399132 3.499017 4.160560 4.030575 11 H 2.102892 3.045099 2.819690 3.691156 3.418350 12 C 3.895027 4.700136 2.528679 2.735361 2.754028 13 H 4.199638 4.892510 2.744087 2.954811 2.537763 14 C 4.957647 5.761266 3.667129 3.665904 4.030051 15 H 5.902220 6.652581 4.524585 4.436686 4.729236 16 H 5.124813 5.960400 4.040815 4.016838 4.627196 6 7 8 9 10 6 C 0.000000 7 H 1.084831 0.000000 8 H 1.086994 1.751054 0.000000 9 C 2.974901 2.975993 2.842102 0.000000 10 H 4.044811 3.965478 3.875060 1.073831 0.000000 11 H 2.683872 2.616611 2.270766 1.074033 1.818270 12 C 1.512996 2.142854 2.130970 4.468332 5.540017 13 H 2.200889 3.070183 2.628108 4.913133 5.970428 14 C 2.512377 2.653618 3.106660 5.439644 6.491875 15 H 3.493061 3.722169 4.029595 6.455381 7.516359 16 H 2.777823 2.481751 3.363547 5.445346 6.443680 11 12 13 14 15 11 H 0.000000 12 C 4.164084 0.000000 13 H 4.711490 1.077582 0.000000 14 C 5.036967 1.316078 2.072062 0.000000 15 H 6.065756 2.092459 2.415727 1.073533 0.000000 16 H 4.972511 2.096122 3.044651 1.075239 1.821727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021539 0.415328 -0.220940 2 1 0 -2.670721 1.187389 -0.599794 3 6 0 -0.585422 0.848897 -0.037314 4 1 0 -0.280731 1.428999 -0.903086 5 1 0 -0.528655 1.518632 0.819902 6 6 0 0.409364 -0.311702 0.165135 7 1 0 0.341824 -0.990000 -0.678789 8 1 0 0.133822 -0.870640 1.055765 9 6 0 -2.529555 -0.763010 0.069671 10 1 0 -3.575300 -0.968560 -0.061783 11 1 0 -1.941352 -1.573113 0.458637 12 6 0 1.829438 0.187765 0.317050 13 1 0 1.954714 1.023153 0.986091 14 6 0 2.880388 -0.322770 -0.288687 15 1 0 3.869515 0.063686 -0.131359 16 1 0 2.800845 -1.146597 -0.975069 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265978 1.5236416 1.4163748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036585261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006175 -0.000781 0.001049 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722691. 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) = -231.689680479 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003645338 -0.000810426 -0.001776790 2 1 0.000876820 -0.000693188 -0.000365051 3 6 0.000928901 0.000413442 0.001961633 4 1 0.000570409 0.000046166 0.000497449 5 1 0.000346300 0.000675582 -0.000702720 6 6 0.001290683 0.000603037 0.001660954 7 1 -0.000179234 -0.000644504 0.000655167 8 1 -0.001293739 0.000343982 0.000210760 9 6 0.001881845 -0.001180364 -0.000710892 10 1 0.000075365 0.000946951 0.000246529 11 1 -0.000615670 0.000959088 -0.000386919 12 6 -0.000504169 -0.000525581 -0.000996549 13 1 0.000656952 -0.001008846 0.000588915 14 6 0.000404370 0.001723737 -0.000047585 15 1 -0.000504281 -0.000144567 -0.000277986 16 1 -0.000289213 -0.000704508 -0.000556916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645338 RMS 0.001000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210349 RMS 0.000787540 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 Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37868934D-03 EMin= 1.17433170D-03 Quartic linear search produced a step of 0.49380. Iteration 1 RMS(Cart)= 0.11429690 RMS(Int)= 0.01726118 Iteration 2 RMS(Cart)= 0.02471743 RMS(Int)= 0.00028904 Iteration 3 RMS(Cart)= 0.00036841 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R2 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R3 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R4 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R5 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R6 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R7 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R8 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R9 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R10 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R11 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 R12 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R13 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R14 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R15 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 A1 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A2 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A3 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A4 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A5 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A6 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A7 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A8 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A9 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A10 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A11 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A12 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A13 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A14 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A15 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A16 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A17 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A18 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 A19 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A20 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A21 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A22 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A23 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A24 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 D1 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D2 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D3 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D4 2.42026 -0.00065 -0.06142 -0.16167 -0.22313 2.19713 D5 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D6 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05554 D7 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D8 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 D9 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D10 -0.02957 0.00014 -0.00705 0.02243 0.01532 -0.01426 D11 0.99462 0.00033 -0.03705 0.01576 -0.02130 0.97332 D12 -1.05267 -0.00019 -0.02789 0.00822 -0.01967 -1.07234 D13 3.12329 0.00016 -0.02930 0.01540 -0.01391 3.10939 D14 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D15 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D16 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D17 3.12370 0.00032 -0.03117 0.01232 -0.01886 3.10484 D18 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D19 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D20 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D21 -2.34963 0.00050 0.09664 0.15131 0.24793 -2.10171 D22 2.91953 0.00063 0.09771 0.15588 0.25361 -3.11004 D23 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D24 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D25 1.82283 0.00078 0.09816 0.15773 0.25587 2.07870 D26 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D27 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D28 0.00872 -0.00007 0.00035 -0.00230 -0.00194 0.00678 D29 -3.12572 -0.00037 0.00496 -0.01621 -0.01124 -3.13696 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.485705 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.495341 -0.228917 -1.447907 2 1 0 -5.129242 0.284459 -2.151929 3 6 0 -4.923756 -0.083747 -0.007538 4 1 0 -5.028746 0.971660 0.227940 5 1 0 -5.918870 -0.513235 0.102858 6 6 0 -3.977837 -0.734099 1.020428 7 1 0 -2.975901 -0.337954 0.891497 8 1 0 -3.930756 -1.804503 0.831943 9 6 0 -3.449930 -0.892027 -1.895884 10 1 0 -3.218503 -0.934924 -2.943476 11 1 0 -2.763095 -1.406758 -1.250638 12 6 0 -4.450604 -0.507281 2.433013 13 1 0 -5.429813 -0.899890 2.655216 14 6 0 -3.768556 0.109598 3.373933 15 1 0 -4.153858 0.232351 4.368540 16 1 0 -2.790894 0.520766 3.197828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077511 0.000000 3 C 1.509728 2.185455 0.000000 4 H 2.129406 2.479137 1.086442 0.000000 5 H 2.124181 2.518709 1.089449 1.735765 0.000000 6 C 2.572100 3.525201 1.540920 2.154545 2.158316 7 H 2.791666 3.779777 2.160329 2.523800 3.051842 8 H 2.828241 3.834530 2.156798 3.045896 2.480229 9 C 1.316542 2.066341 2.528108 3.236760 3.199081 10 H 2.089375 2.400909 3.500304 4.119456 4.092671 11 H 2.104020 3.044863 2.822075 3.602254 3.548133 12 C 3.891148 4.702031 2.521813 2.717326 2.754172 13 H 4.261345 4.960007 2.830625 3.091152 2.627396 14 C 4.888042 5.693610 3.578577 3.496928 3.963799 15 H 5.844693 6.593224 4.454516 4.296112 4.676238 16 H 5.004999 5.843253 3.897294 3.745867 4.520202 6 7 8 9 10 6 C 0.000000 7 H 1.085094 0.000000 8 H 1.087892 1.751017 0.000000 9 C 2.967912 2.881179 2.916307 0.000000 10 H 4.040972 3.888734 3.939196 1.073708 0.000000 11 H 2.661918 2.403408 2.420491 1.073793 1.815413 12 C 1.506768 2.140021 2.125195 4.459678 5.532412 13 H 2.192773 3.073785 2.527809 4.963114 6.019674 14 C 2.508905 2.644067 3.186189 5.373615 6.426760 15 H 3.489249 3.715192 4.087305 6.403338 7.463444 16 H 2.779314 2.467952 3.507645 5.326932 6.325938 11 12 13 14 15 11 H 0.000000 12 C 4.150425 0.000000 13 H 4.756468 1.078131 0.000000 14 C 4.969601 1.315697 2.072533 0.000000 15 H 6.016316 2.093174 2.417748 1.073671 0.000000 16 H 4.848192 2.096773 3.045748 1.075125 1.819731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005302 0.437561 -0.204513 2 1 0 -2.656002 1.234535 -0.524596 3 6 0 -0.554895 0.835900 -0.074422 4 1 0 -0.224638 1.286688 -1.006128 5 1 0 -0.477011 1.619272 0.678679 6 6 0 0.404015 -0.312945 0.293115 7 1 0 0.304623 -1.113436 -0.432670 8 1 0 0.119593 -0.716236 1.262634 9 6 0 -2.518115 -0.754169 0.019291 10 1 0 -3.566829 -0.947175 -0.106388 11 1 0 -1.926425 -1.599123 0.317597 12 6 0 1.834398 0.155998 0.359804 13 1 0 2.026848 0.932890 1.082138 14 6 0 2.822491 -0.308431 -0.374387 15 1 0 3.826651 0.058340 -0.274835 16 1 0 2.677633 -1.079238 -1.109756 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167413 1.5447528 1.4462608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3409017200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004574 -0.001496 0.003208 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722636. 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) = -231.690703502 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412608 0.001036840 -0.001850897 2 1 -0.000031891 -0.001255035 -0.000083747 3 6 -0.003021184 -0.000066759 0.002189780 4 1 0.001438563 0.000388087 -0.000456754 5 1 0.000804762 -0.000204880 -0.000240270 6 6 0.003449614 -0.001520592 -0.000949533 7 1 -0.000840263 0.000461608 0.001088094 8 1 -0.000418230 0.000925110 -0.000451194 9 6 0.002280332 0.000413093 -0.000041084 10 1 -0.001103673 0.000277458 -0.000078541 11 1 -0.001505780 -0.000236108 0.000049138 12 6 -0.002123617 -0.000929851 0.000986049 13 1 0.000649914 0.000253960 0.000500190 14 6 0.001082454 0.001289442 0.000755530 15 1 -0.000867592 -0.000070838 -0.000467859 16 1 -0.000206018 -0.000761534 -0.000948903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449614 RMS 0.001152858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904938 RMS 0.000703401 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= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58030467D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596365 RMS(Int)= 0.00273123 Iteration 2 RMS(Cart)= 0.00493693 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R2 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R3 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R4 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R5 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R6 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R7 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R8 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R9 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R10 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R11 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 R12 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R13 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R14 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R15 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 A1 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A2 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A3 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A4 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A5 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A6 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A7 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A8 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A9 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A10 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A11 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A12 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A13 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A14 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A15 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A16 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A17 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A18 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 A19 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A20 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A21 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A22 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A23 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A24 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 D1 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D2 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D3 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D4 2.19713 -0.00001 -0.01770 -0.04644 -0.06413 2.13301 D5 -2.08098 0.00022 -0.01879 -0.04372 -0.06249 -2.14347 D6 0.05554 0.00023 -0.01840 -0.04237 -0.06076 -0.00523 D7 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D8 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 D9 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D10 -0.01426 0.00063 0.00121 0.01450 0.01572 0.00146 D11 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D12 -1.07234 -0.00001 -0.00156 0.09114 0.08959 -0.98276 D13 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08468 D14 -1.16992 0.00087 -0.00265 0.10482 0.10217 -1.06774 D15 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D16 0.96615 0.00020 -0.00206 0.09494 0.09287 1.05902 D17 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D18 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D19 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D20 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D21 -2.10171 0.00020 0.01966 0.12504 0.14469 -1.95702 D22 -3.11004 -0.00026 0.02011 0.09646 0.11658 -2.99346 D23 0.02662 0.00003 0.02035 0.11997 0.14035 0.16696 D24 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D25 2.07870 0.00064 0.02029 0.12899 0.14931 2.22801 D26 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D27 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D28 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 D29 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.295036 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.493314 -0.221478 -1.440103 2 1 0 -5.164045 0.261810 -2.130296 3 6 0 -4.862976 -0.039532 0.014153 4 1 0 -4.880039 1.023346 0.242066 5 1 0 -5.882301 -0.395573 0.154904 6 6 0 -3.938209 -0.747746 1.024874 7 1 0 -2.931032 -0.355875 0.936055 8 1 0 -3.903379 -1.808313 0.787574 9 6 0 -3.477096 -0.906519 -1.918107 10 1 0 -3.307046 -0.987896 -2.974940 11 1 0 -2.779285 -1.428628 -1.292440 12 6 0 -4.437648 -0.569758 2.435527 13 1 0 -5.373195 -1.056016 2.658038 14 6 0 -3.833181 0.133426 3.367571 15 1 0 -4.241769 0.237307 4.354896 16 1 0 -2.901187 0.636945 3.186051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076947 0.000000 3 C 1.511494 2.186347 0.000000 4 H 2.128106 2.507728 1.087173 0.000000 5 H 2.122179 2.483986 1.088853 1.739384 0.000000 6 C 2.580933 3.532277 1.542180 2.153277 2.158789 7 H 2.846913 3.843227 2.163881 2.486463 3.053156 8 H 2.797966 3.793239 2.155828 3.044624 2.512417 9 C 1.315472 2.062962 2.530999 3.218536 3.216124 10 H 2.085749 2.392412 3.500712 4.107131 4.096182 11 H 2.101645 3.040834 2.824631 3.574920 3.576412 12 C 3.891646 4.697436 2.514975 2.746810 2.705292 13 H 4.273805 4.970770 2.878140 3.225503 2.638381 14 C 4.865744 5.658112 3.512237 3.414184 3.847072 15 H 5.818571 6.550489 4.393699 4.235637 4.553220 16 H 4.967198 5.790061 3.790406 3.568223 4.375042 6 7 8 9 10 6 C 0.000000 7 H 1.084370 0.000000 8 H 1.087348 1.754160 0.000000 9 C 2.983115 2.957640 2.883689 0.000000 10 H 4.056421 3.979537 3.896820 1.073515 0.000000 11 H 2.678928 2.477905 2.394620 1.072846 1.817576 12 C 1.507004 2.136365 2.129604 4.471040 5.543127 13 H 2.195777 3.069134 2.494984 4.955668 6.000337 14 C 2.505139 2.639234 3.229808 5.398766 6.462323 15 H 3.485903 3.709228 4.126119 6.422120 7.490081 16 H 2.768297 2.459485 3.568805 5.363430 6.384562 11 12 13 14 15 11 H 0.000000 12 C 4.169600 0.000000 13 H 4.740621 1.077593 0.000000 14 C 5.026570 1.314745 2.071196 0.000000 15 H 6.066845 2.091339 2.414981 1.073567 0.000000 16 H 4.933390 2.092876 3.042324 1.074753 1.822929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994655 0.470910 -0.171171 2 1 0 -2.628553 1.316266 -0.379404 3 6 0 -0.524886 0.808320 -0.068460 4 1 0 -0.200806 1.255801 -1.004772 5 1 0 -0.403073 1.577434 0.692608 6 6 0 0.404150 -0.377693 0.261059 7 1 0 0.337482 -1.123472 -0.523306 8 1 0 0.070687 -0.839853 1.187092 9 6 0 -2.547155 -0.712728 -0.015572 10 1 0 -3.609260 -0.847256 -0.094759 11 1 0 -1.981422 -1.595575 0.211419 12 6 0 1.831938 0.078031 0.418525 13 1 0 2.022131 0.712629 1.268417 14 6 0 2.815745 -0.224330 -0.399556 15 1 0 3.813994 0.139556 -0.245830 16 1 0 2.667992 -0.850585 -1.260409 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770778 1.5383563 1.4522799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4263887835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 -0.040111 0.000402 0.003061 Ang= -4.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722649. 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) = -231.690892894 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464613 -0.000691922 -0.000467113 2 1 0.000541308 0.000769106 0.000060240 3 6 -0.001949406 0.001237260 0.000851100 4 1 0.000350561 -0.000325851 0.000078094 5 1 0.000677984 -0.000094280 -0.000079672 6 6 0.002244416 -0.001904731 -0.001339364 7 1 -0.000324606 0.000169290 -0.000139789 8 1 0.000010315 0.000918885 0.000141311 9 6 0.000898774 -0.001900508 -0.000501763 10 1 -0.000013764 0.000626524 -0.000023155 11 1 0.000194924 0.000767762 0.000368786 12 6 -0.002572942 -0.000587766 0.000070999 13 1 0.000334941 0.000222165 0.000108228 14 6 0.001183789 0.001246701 0.001371926 15 1 -0.000195373 -0.000160277 -0.000189324 16 1 0.000083692 -0.000292358 -0.000310503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572942 RMS 0.000913685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535859 RMS 0.000475991 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 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32799 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98862472D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73022 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774828 RMS(Int)= 0.00030459 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R2 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R3 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R4 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R5 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R6 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R7 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R8 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R9 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R10 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R11 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 R12 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R13 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R14 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R15 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 A1 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A2 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A3 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A4 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A5 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A6 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A7 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A8 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A9 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A10 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A11 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A12 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A13 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A14 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A15 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A16 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A17 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A18 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 A19 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A20 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A21 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A22 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A23 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A24 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 D1 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99949 D2 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D3 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D4 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D5 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D6 -0.00523 -0.00019 0.01843 -0.00545 0.01297 0.00775 D7 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D8 -3.12131 -0.00094 -0.01208 -0.01074 -0.02282 3.13906 D9 3.12548 0.00074 0.00596 0.01294 0.01889 -3.13881 D10 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D11 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D12 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D13 -3.08468 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D14 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D15 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D16 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D17 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D18 1.14843 -0.00014 -0.02393 -0.00142 -0.02535 1.12308 D19 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D20 1.16574 0.00002 -0.03477 0.00216 -0.03260 1.13314 D21 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D22 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D23 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D24 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D25 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D26 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D27 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D28 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 D29 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.083109 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.496210 -0.225332 -1.441633 2 1 0 -5.150405 0.274957 -2.135251 3 6 0 -4.883250 -0.058200 0.011776 4 1 0 -4.916506 1.002623 0.244873 5 1 0 -5.895737 -0.433465 0.144132 6 6 0 -3.949725 -0.754669 1.024027 7 1 0 -2.945861 -0.357995 0.926246 8 1 0 -3.912474 -1.816290 0.798477 9 6 0 -3.467667 -0.899612 -1.911781 10 1 0 -3.275737 -0.956743 -2.966362 11 1 0 -2.774774 -1.419377 -1.279110 12 6 0 -4.445276 -0.556812 2.436655 13 1 0 -5.394336 -1.012037 2.664528 14 6 0 -3.814385 0.132502 3.363771 15 1 0 -4.217566 0.255255 4.350945 16 1 0 -2.865794 0.600695 3.174529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.513318 2.189084 0.000000 4 H 2.128103 2.499839 1.086639 0.000000 5 H 2.125241 2.500594 1.087875 1.741089 0.000000 6 C 2.580373 3.533101 1.543111 2.151702 2.159711 7 H 2.833378 3.825363 2.163241 2.489777 3.052731 8 H 2.808913 3.809534 2.156893 3.043160 2.504737 9 C 1.316660 2.064257 2.532177 3.220060 3.215525 10 H 2.085501 2.392114 3.501540 4.104055 4.100414 11 H 2.101308 3.040948 2.822208 3.574300 3.569041 12 C 3.892762 4.700146 2.514056 2.730898 2.715642 13 H 4.276225 4.975312 2.864980 3.184636 2.634111 14 C 4.866707 5.660785 3.523452 3.420425 3.875361 15 H 5.819156 6.552962 4.401111 4.231655 4.581252 16 H 4.964830 5.789587 3.808843 3.598590 4.408327 6 7 8 9 10 6 C 0.000000 7 H 1.083815 0.000000 8 H 1.085955 1.754220 0.000000 9 C 2.978651 2.935988 2.895454 0.000000 10 H 4.051950 3.952178 3.913856 1.073425 0.000000 11 H 2.669605 2.453446 2.401722 1.072627 1.819839 12 C 1.510045 2.137548 2.133961 4.470138 5.542595 13 H 2.200995 3.073179 2.514932 4.966619 6.016514 14 C 2.505951 2.633715 3.223064 5.386736 6.445710 15 H 3.487129 3.704305 4.123640 6.412317 7.476561 16 H 2.763436 2.445460 3.547249 5.337015 6.348560 11 12 13 14 15 11 H 0.000000 12 C 4.164313 0.000000 13 H 4.751875 1.076973 0.000000 14 C 5.004544 1.316329 2.072476 0.000000 15 H 6.048435 2.091844 2.415537 1.073376 0.000000 16 H 4.891204 2.092617 3.042126 1.074636 1.824985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996819 0.463266 -0.183021 2 1 0 -2.633771 1.292648 -0.439502 3 6 0 -0.529459 0.815719 -0.070044 4 1 0 -0.200511 1.248580 -1.010899 5 1 0 -0.418969 1.594532 0.681432 6 6 0 0.403422 -0.362064 0.281738 7 1 0 0.329416 -1.126238 -0.483256 8 1 0 0.081866 -0.799268 1.222351 9 6 0 -2.539267 -0.723249 -0.005466 10 1 0 -3.597017 -0.872227 -0.111354 11 1 0 -1.965264 -1.592933 0.248890 12 6 0 1.834336 0.104091 0.405910 13 1 0 2.031870 0.788902 1.213303 14 6 0 2.812216 -0.251432 -0.400364 15 1 0 3.811478 0.120601 -0.277062 16 1 0 2.654334 -0.932584 -1.216420 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519406 1.5415378 1.4527497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3644622383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014253 -0.000299 -0.000504 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690967959 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356115 -0.000132822 0.000014832 2 1 -0.000130323 -0.000029494 0.000003764 3 6 -0.000233822 0.000395453 -0.000256139 4 1 0.000003946 -0.000034724 -0.000035384 5 1 0.000115691 -0.000049696 0.000025027 6 6 0.000067478 -0.000464674 0.000236262 7 1 -0.000014609 0.000087488 -0.000005131 8 1 0.000001055 0.000019160 0.000079487 9 6 -0.000161875 0.000227597 0.000099861 10 1 -0.000025328 -0.000053729 0.000004259 11 1 -0.000016106 -0.000022812 0.000029158 12 6 0.000087510 0.000326959 0.000198603 13 1 0.000018594 -0.000018458 -0.000115983 14 6 -0.000055246 -0.000270964 -0.000281083 15 1 0.000036655 -0.000034242 0.000006594 16 1 -0.000049736 0.000054957 -0.000004124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464674 RMS 0.000156384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360027 RMS 0.000086454 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 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9874D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18482827D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05229 0.02090 -0.00080 Iteration 1 RMS(Cart)= 0.00756220 RMS(Int)= 0.00003128 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R2 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R3 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R4 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R5 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R6 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R7 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R8 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R9 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R10 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R11 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 R12 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R13 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R14 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R15 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 A1 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A2 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A3 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A4 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A5 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A6 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A7 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A8 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A9 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A10 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A11 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A12 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A13 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A14 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A15 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A16 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A17 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A18 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 A19 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A20 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A21 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A22 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A23 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A24 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 D1 -0.99949 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D2 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D3 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D4 2.13868 0.00000 0.00070 -0.01187 -0.01117 2.12751 D5 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D6 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D7 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D8 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 D9 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D10 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D11 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D12 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D13 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D14 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D15 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D16 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D17 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D18 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D19 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D20 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D21 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D22 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D23 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D24 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D25 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D26 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D27 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D28 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 D29 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14105 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.028089 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.497724 -0.228243 -1.442325 2 1 0 -5.158774 0.260889 -2.137549 3 6 0 -4.884766 -0.057314 0.010409 4 1 0 -4.916647 1.003961 0.241527 5 1 0 -5.897370 -0.431766 0.143375 6 6 0 -3.952565 -0.754666 1.024071 7 1 0 -2.948104 -0.359507 0.925737 8 1 0 -3.917248 -1.816746 0.800676 9 6 0 -3.463745 -0.895156 -1.910065 10 1 0 -3.273556 -0.957817 -2.964648 11 1 0 -2.765019 -1.404513 -1.275318 12 6 0 -4.447640 -0.553196 2.436066 13 1 0 -5.399871 -1.002195 2.662820 14 6 0 -3.811000 0.128823 3.364073 15 1 0 -4.212541 0.252518 4.351784 16 1 0 -2.859131 0.590427 3.175187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076835 0.000000 3 C 1.513094 2.188619 0.000000 4 H 2.128187 2.504154 1.086617 0.000000 5 H 2.124823 2.495578 1.087778 1.741483 0.000000 6 C 2.580199 3.533006 1.543636 2.152812 2.159203 7 H 2.833067 3.828273 2.163286 2.490452 3.052127 8 H 2.809154 3.806720 2.157826 3.044311 2.504215 9 C 1.316308 2.064295 2.531699 3.216663 3.217744 10 H 2.085266 2.392359 3.501123 4.102180 4.101333 11 H 2.100897 3.040899 2.821589 3.568062 3.573590 12 C 3.892303 4.699617 2.514119 2.731429 2.715308 13 H 4.273767 4.969613 2.862415 3.181325 2.630684 14 C 4.868320 5.665842 3.526284 3.426165 3.878155 15 H 5.821010 6.557962 4.404024 4.237292 4.584496 16 H 4.967557 5.798458 3.812950 3.607041 4.412217 6 7 8 9 10 6 C 0.000000 7 H 1.083864 0.000000 8 H 1.085894 1.754544 0.000000 9 C 2.977892 2.931652 2.898812 0.000000 10 H 4.051198 3.949556 3.915325 1.073426 0.000000 11 H 2.668287 2.443399 2.409838 1.072645 1.819886 12 C 1.509775 2.137105 2.133629 4.469211 5.541652 13 H 2.200333 3.072730 2.515799 4.967024 6.015944 14 C 2.505234 2.632211 3.219864 5.383832 6.443783 15 H 3.486500 3.702860 4.120609 6.410040 7.475078 16 H 2.762638 2.443423 3.542935 5.332195 6.345580 11 12 13 14 15 11 H 0.000000 12 C 4.162971 0.000000 13 H 4.755338 1.076922 0.000000 14 C 4.996913 1.315924 2.072551 0.000000 15 H 6.041965 2.091511 2.415917 1.073364 0.000000 16 H 4.878077 2.092255 3.042092 1.074621 1.824906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997981 0.461069 -0.182511 2 1 0 -2.637912 1.290263 -0.432512 3 6 0 -0.531063 0.816520 -0.076410 4 1 0 -0.204597 1.241086 -1.021873 5 1 0 -0.419950 1.601671 0.668205 6 6 0 0.403802 -0.357233 0.285730 7 1 0 0.329149 -1.128551 -0.472067 8 1 0 0.084912 -0.785634 1.231218 9 6 0 -2.536854 -0.726553 -0.004082 10 1 0 -3.595058 -0.877325 -0.102640 11 1 0 -1.959442 -1.595456 0.245255 12 6 0 1.834250 0.111476 0.402131 13 1 0 2.031274 0.808075 1.199434 14 6 0 2.812140 -0.258107 -0.397115 15 1 0 3.811887 0.114137 -0.278579 16 1 0 2.653971 -0.951302 -1.202891 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417142 1.5423940 1.4525783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3811297703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003930 -0.000065 -0.000232 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970209 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214240 0.000019498 0.000019929 2 1 0.000006594 0.000008934 -0.000010276 3 6 -0.000024871 -0.000015442 -0.000068464 4 1 0.000007863 -0.000047213 0.000042764 5 1 0.000027392 0.000034030 -0.000017421 6 6 0.000015760 0.000113933 0.000032535 7 1 -0.000000638 -0.000016776 0.000042275 8 1 -0.000034292 0.000023643 -0.000051189 9 6 0.000128481 -0.000084649 -0.000065741 10 1 0.000032390 0.000020131 0.000011165 11 1 -0.000006034 -0.000019872 0.000000463 12 6 0.000031921 -0.000174370 -0.000046600 13 1 -0.000030361 0.000025467 -0.000029857 14 6 0.000063730 0.000084902 0.000118187 15 1 0.000011783 0.000015414 0.000010126 16 1 -0.000015477 0.000012371 0.000012104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214240 RMS 0.000059828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186473 RMS 0.000044222 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 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52245277D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80223 0.18704 0.01045 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162334 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R2 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R3 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R4 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R5 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R6 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R7 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R8 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R9 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R10 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R11 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R12 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R13 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R14 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R15 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 A1 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A2 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A3 2.21346 -0.00004 0.00001 -0.00018 -0.00016 2.21330 A4 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A5 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A6 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A7 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A8 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A9 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A10 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A11 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A12 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A13 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A14 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A15 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A16 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A17 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A18 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 A19 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A20 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A21 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A22 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A23 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A24 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 D1 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01149 D2 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D3 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D4 2.12751 -0.00002 0.00268 -0.00235 0.00032 2.12784 D5 -2.14198 -0.00001 0.00245 -0.00210 0.00035 -2.14164 D6 -0.00454 0.00001 0.00284 -0.00247 0.00037 -0.00418 D7 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D8 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 D9 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D10 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D11 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D12 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D13 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D14 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D15 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D16 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D17 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D18 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D19 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D20 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D21 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D22 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D23 0.11864 0.00004 0.00160 -0.00103 0.00057 0.11921 D24 -0.97180 0.00000 0.00079 -0.00164 -0.00086 -0.97265 D25 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D26 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D27 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D28 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 D29 3.14105 0.00003 0.00007 0.00121 0.00128 -3.14085 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004492 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-3.972869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.498239 -0.228677 -1.442652 2 1 0 -5.158854 0.261106 -2.137860 3 6 0 -4.884329 -0.056495 0.010217 4 1 0 -4.915924 1.004830 0.240910 5 1 0 -5.896882 -0.430632 0.144006 6 6 0 -3.951549 -0.753263 1.023923 7 1 0 -2.947410 -0.357130 0.926285 8 1 0 -3.915252 -1.815066 0.799476 9 6 0 -3.464748 -0.896602 -1.910375 10 1 0 -3.274286 -0.959307 -2.964898 11 1 0 -2.766528 -1.406556 -1.275533 12 6 0 -4.447028 -0.553801 2.436080 13 1 0 -5.399286 -1.003342 2.661682 14 6 0 -3.811516 0.128230 3.365018 15 1 0 -4.213646 0.250888 4.352626 16 1 0 -2.860225 0.591316 3.176917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076853 0.000000 3 C 1.513122 2.188714 0.000000 4 H 2.128469 2.504135 1.086568 0.000000 5 H 2.124728 2.496017 1.087723 1.741327 0.000000 6 C 2.580320 3.533186 1.543750 2.152677 2.159321 7 H 2.834331 3.829058 2.163612 2.489924 3.052335 8 H 2.807782 3.805913 2.157454 3.043871 2.504627 9 C 1.316432 2.064469 2.531731 3.217046 3.217590 10 H 2.085453 2.392696 3.501230 4.102440 4.101560 11 H 2.100989 3.041041 2.821506 3.568513 3.573043 12 C 3.892671 4.700181 2.514629 2.732758 2.714932 13 H 4.272885 4.969128 2.862161 3.182221 2.629504 14 C 4.869564 5.666978 3.527002 3.427564 3.877628 15 H 5.822046 6.558958 4.404636 4.238848 4.583692 16 H 4.969496 5.799964 3.813744 3.607911 4.411826 6 7 8 9 10 6 C 0.000000 7 H 1.083858 0.000000 8 H 1.085873 1.754529 0.000000 9 C 2.977856 2.933480 2.896519 0.000000 10 H 4.051152 3.951046 3.913269 1.073418 0.000000 11 H 2.668064 2.445815 2.406680 1.072655 1.819837 12 C 1.509792 2.137057 2.133553 4.469235 5.541690 13 H 2.200167 3.072603 2.515763 4.965635 6.014646 14 C 2.505467 2.632427 3.220119 5.385192 6.445090 15 H 3.486729 3.703088 4.120932 6.411144 7.476171 16 H 2.763016 2.443869 3.543441 5.334781 6.348052 11 12 13 14 15 11 H 0.000000 12 C 4.162612 0.000000 13 H 4.753489 1.076931 0.000000 14 C 4.998227 1.316042 2.072716 0.000000 15 H 6.042967 2.091683 2.416221 1.073371 0.000000 16 H 4.881043 2.092384 3.042241 1.074608 1.824810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998354 0.461467 -0.181665 2 1 0 -2.638272 1.290785 -0.431366 3 6 0 -0.531254 0.816526 -0.076369 4 1 0 -0.205123 1.242219 -1.021383 5 1 0 -0.419486 1.600688 0.669111 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.330102 -1.127570 -0.476085 8 1 0 0.083766 -0.788441 1.227641 9 6 0 -2.537189 -0.726402 -0.003847 10 1 0 -3.595311 -0.877424 -0.102825 11 1 0 -1.959671 -1.595355 0.245113 12 6 0 1.834143 0.110358 0.402783 13 1 0 2.029780 0.805738 1.201502 14 6 0 2.813129 -0.257002 -0.396340 15 1 0 3.812629 0.115338 -0.275971 16 1 0 2.656073 -0.948025 -1.204180 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3688560135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 0.000039 -0.000025 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970545 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004756 0.000049360 -0.000005775 2 1 0.000011661 -0.000012741 0.000000058 3 6 -0.000005985 -0.000043765 0.000025415 4 1 0.000004952 -0.000001112 -0.000012363 5 1 -0.000004377 0.000004091 0.000010897 6 6 0.000016643 0.000019957 0.000000949 7 1 -0.000007448 -0.000006624 -0.000005011 8 1 -0.000002812 -0.000009387 -0.000006978 9 6 0.000019711 -0.000005133 -0.000003761 10 1 -0.000009725 -0.000006946 0.000001649 11 1 -0.000004135 0.000003440 -0.000001079 12 6 -0.000018448 0.000026524 -0.000028526 13 1 0.000005640 -0.000017063 0.000017752 14 6 -0.000010782 0.000024105 0.000003384 15 1 0.000001407 -0.000009173 0.000001398 16 1 0.000008454 -0.000015534 0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049360 RMS 0.000015056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021254 RMS 0.000007514 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.36D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.49D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01452 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22238 0.25108 0.28037 0.28818 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30407235D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80444 0.15663 0.03746 0.00222 -0.00075 Iteration 1 RMS(Cart)= 0.00016611 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R2 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R3 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R4 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R5 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R6 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R7 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R8 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R9 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R10 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R11 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R12 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R13 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R14 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R15 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 A1 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A2 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A3 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A4 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A5 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A6 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A7 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A8 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A9 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A10 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A11 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A12 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A13 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A14 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A15 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A16 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A17 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A18 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 A19 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A20 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A21 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A22 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A23 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A24 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 D1 -1.01149 0.00000 0.00015 -0.00020 -0.00005 -1.01154 D2 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D3 3.13968 0.00000 0.00018 -0.00007 0.00010 3.13978 D4 2.12784 0.00000 0.00032 -0.00014 0.00017 2.12801 D5 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D6 -0.00418 0.00000 0.00034 -0.00002 0.00033 -0.00385 D7 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D8 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 D9 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D10 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D11 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D12 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D13 -3.11256 -0.00001 -0.00037 0.00025 -0.00011 -3.11267 D14 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D15 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14141 D16 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D17 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D18 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12399 D19 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D20 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D21 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D22 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D23 0.11921 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D24 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D25 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18507 D26 3.12789 0.00001 -0.00001 0.00057 0.00056 3.12845 D27 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D28 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 D29 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.110384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5438 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0727 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8819 -DE/DX = 0.0 ! ! A3 A(3,1,9) 126.8128 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.8098 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.4507 -DE/DX = 0.0 ! ! A6 A(1,3,6) 115.1486 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4268 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.6034 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.054 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.6135 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.0147 -DE/DX = 0.0 ! ! A12 A(3,6,12) 110.871 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9264 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.8777 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.4804 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.1968 -DE/DX = 0.0 ! ! A17 A(1,9,11) 122.817 -DE/DX = 0.0 ! ! A18 A(10,9,11) 115.9862 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5295 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.7643 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8547 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8202 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.325 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -57.9544 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.4229 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 179.8904 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 121.916 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -122.7068 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -0.2392 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -0.0422 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 179.9267 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) -179.9073 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) 0.0617 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 60.1854 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -57.7461 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -178.3365 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.0808 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 179.9877 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) 59.3973 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -177.671 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 64.3975 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -56.1929 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 64.585 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -114.4929 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -174.0922 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 6.83 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -55.7288 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 125.1933 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 179.2147 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -0.9154 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1727 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 180.0425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.498239 -0.228677 -1.442652 2 1 0 -5.158854 0.261106 -2.137860 3 6 0 -4.884329 -0.056495 0.010217 4 1 0 -4.915924 1.004830 0.240910 5 1 0 -5.896882 -0.430632 0.144006 6 6 0 -3.951549 -0.753263 1.023923 7 1 0 -2.947410 -0.357130 0.926285 8 1 0 -3.915252 -1.815066 0.799476 9 6 0 -3.464748 -0.896602 -1.910375 10 1 0 -3.274286 -0.959307 -2.964898 11 1 0 -2.766528 -1.406556 -1.275533 12 6 0 -4.447028 -0.553801 2.436080 13 1 0 -5.399286 -1.003342 2.661682 14 6 0 -3.811516 0.128230 3.365018 15 1 0 -4.213646 0.250888 4.352626 16 1 0 -2.860225 0.591316 3.176917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076853 0.000000 3 C 1.513122 2.188714 0.000000 4 H 2.128469 2.504135 1.086568 0.000000 5 H 2.124728 2.496017 1.087723 1.741327 0.000000 6 C 2.580320 3.533186 1.543750 2.152677 2.159321 7 H 2.834331 3.829058 2.163612 2.489924 3.052335 8 H 2.807782 3.805913 2.157454 3.043871 2.504627 9 C 1.316432 2.064469 2.531731 3.217046 3.217590 10 H 2.085453 2.392696 3.501230 4.102440 4.101560 11 H 2.100989 3.041041 2.821506 3.568513 3.573043 12 C 3.892671 4.700181 2.514629 2.732758 2.714932 13 H 4.272885 4.969128 2.862161 3.182221 2.629504 14 C 4.869564 5.666978 3.527002 3.427564 3.877628 15 H 5.822046 6.558958 4.404636 4.238848 4.583692 16 H 4.969496 5.799964 3.813744 3.607911 4.411826 6 7 8 9 10 6 C 0.000000 7 H 1.083858 0.000000 8 H 1.085873 1.754529 0.000000 9 C 2.977856 2.933480 2.896519 0.000000 10 H 4.051152 3.951046 3.913269 1.073418 0.000000 11 H 2.668064 2.445815 2.406680 1.072655 1.819837 12 C 1.509792 2.137057 2.133553 4.469235 5.541690 13 H 2.200167 3.072603 2.515763 4.965635 6.014646 14 C 2.505467 2.632427 3.220119 5.385192 6.445090 15 H 3.486729 3.703088 4.120932 6.411144 7.476171 16 H 2.763016 2.443869 3.543441 5.334781 6.348052 11 12 13 14 15 11 H 0.000000 12 C 4.162612 0.000000 13 H 4.753489 1.076931 0.000000 14 C 4.998227 1.316042 2.072716 0.000000 15 H 6.042967 2.091683 2.416221 1.073371 0.000000 16 H 4.881043 2.092384 3.042241 1.074608 1.824810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998354 0.461467 -0.181665 2 1 0 -2.638272 1.290785 -0.431366 3 6 0 -0.531254 0.816526 -0.076369 4 1 0 -0.205123 1.242219 -1.021383 5 1 0 -0.419486 1.600688 0.669111 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.330102 -1.127570 -0.476085 8 1 0 0.083766 -0.788441 1.227641 9 6 0 -2.537189 -0.726402 -0.003847 10 1 0 -3.595311 -0.877424 -0.102825 11 1 0 -1.959671 -1.595355 0.245113 12 6 0 1.834143 0.110358 0.402783 13 1 0 2.029780 0.805738 1.201502 14 6 0 2.813129 -0.257002 -0.396340 15 1 0 3.812629 0.115338 -0.275971 16 1 0 2.656073 -0.948025 -1.204180 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243212 0.403689 0.270206 -0.046826 -0.049009 -0.065706 2 H 0.403689 0.461670 -0.041563 -0.000702 -0.000781 0.002252 3 C 0.270206 -0.041563 5.454853 0.381416 0.384055 0.243091 4 H -0.046826 -0.000702 0.381416 0.503640 -0.027954 -0.043911 5 H -0.049009 -0.000781 0.384055 -0.027954 0.515730 -0.044986 6 C -0.065706 0.002252 0.243091 -0.043911 -0.044986 5.442567 7 H -0.000168 -0.000008 -0.042658 -0.002019 0.003087 0.391865 8 H 0.000402 -0.000012 -0.049079 0.003377 -0.001963 0.385757 9 C 0.546107 -0.044303 -0.070854 0.000888 0.001089 -0.004999 10 H -0.051175 -0.002687 0.002538 -0.000050 -0.000052 0.000052 11 H -0.051096 0.002226 -0.002891 0.000057 0.000055 0.000925 12 C 0.003910 -0.000037 -0.087218 0.000280 -0.000283 0.281985 13 H -0.000039 0.000000 -0.000212 0.000202 0.001523 -0.040230 14 C -0.000027 0.000000 0.000865 0.000936 0.000221 -0.080887 15 H 0.000001 0.000000 -0.000070 -0.000011 0.000000 0.002644 16 H -0.000002 0.000000 0.000070 0.000070 0.000004 -0.001942 7 8 9 10 11 12 1 C -0.000168 0.000402 0.546107 -0.051175 -0.051096 0.003910 2 H -0.000008 -0.000012 -0.044303 -0.002687 0.002226 -0.000037 3 C -0.042658 -0.049079 -0.070854 0.002538 -0.002891 -0.087218 4 H -0.002019 0.003377 0.000888 -0.000050 0.000057 0.000280 5 H 0.003087 -0.001963 0.001089 -0.000052 0.000055 -0.000283 6 C 0.391865 0.385757 -0.004999 0.000052 0.000925 0.281985 7 H 0.493011 -0.024288 0.000925 -0.000016 0.000386 -0.048447 8 H -0.024288 0.505913 0.000793 -0.000017 0.000507 -0.046797 9 C 0.000925 0.000793 5.208891 0.397239 0.398957 -0.000019 10 H -0.000016 -0.000017 0.397239 0.465273 -0.022205 0.000000 11 H 0.000386 0.000507 0.398957 -0.022205 0.464371 0.000034 12 C -0.048447 -0.046797 -0.000019 0.000000 0.000034 5.262771 13 H 0.002180 -0.000628 0.000000 0.000000 0.000000 0.398011 14 C 0.001750 0.001045 0.000000 0.000000 -0.000001 0.545350 15 H 0.000056 -0.000061 0.000000 0.000000 0.000000 -0.051230 16 H 0.002215 0.000060 0.000000 0.000000 0.000000 -0.054688 13 14 15 16 1 C -0.000039 -0.000027 0.000001 -0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 C -0.000212 0.000865 -0.000070 0.000070 4 H 0.000202 0.000936 -0.000011 0.000070 5 H 0.001523 0.000221 0.000000 0.000004 6 C -0.040230 -0.080887 0.002644 -0.001942 7 H 0.002180 0.001750 0.000056 0.002215 8 H -0.000628 0.001045 -0.000061 0.000060 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.398011 0.545350 -0.051230 -0.054688 13 H 0.459689 -0.041034 -0.002104 0.002308 14 C -0.041034 5.195988 0.395942 0.399760 15 H -0.002104 0.395942 0.466399 -0.021593 16 H 0.002308 0.399760 -0.021593 0.468385 Mulliken charges: 1 1 C -0.203477 2 H 0.220257 3 C -0.442548 4 H 0.230609 5 H 0.219266 6 C -0.468477 7 H 0.222129 8 H 0.224991 9 C -0.434713 10 H 0.211099 11 H 0.208675 12 C -0.203620 13 H 0.220334 14 C -0.419907 15 H 0.210028 16 H 0.205355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016780 3 C 0.007326 6 C -0.021357 9 C -0.014939 12 C 0.016714 14 C -0.004524 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= -4.5080 XXY= 2.5094 XXZ= -3.7637 XZZ= 4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= 13.3037 XXXZ= -0.6519 YYYX= 0.3588 YYYZ= 1.4710 ZZZX= -1.0856 ZZZY= 1.8003 XXYY= -182.6134 XXZZ= -185.1284 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= -0.7681 ZZXY= -1.9124 N-N= 2.153688560135D+02 E-N=-9.689050731461D+02 KE= 2.312797276200D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity||HF/3-21G||0,1|C,-4.4982394534,-0 .2286765292,-1.4426515747|H,-5.1588539705,0.2611056298,-2.1378602191|C ,-4.8843289254,-0.0564953798,0.0102167497|H,-4.9159236995,1.0048299771 ,0.2409102036|H,-5.8968824048,-0.4306318549,0.1440060463|C,-3.95154857 51,-0.7532626588,1.0239231092|H,-2.9474103021,-0.3571304818,0.92628451 7|H,-3.9152521282,-1.8150655481,0.7994761049|C,-3.4647480797,-0.896602 4252,-1.9103747848|H,-3.2742862337,-0.9593065859,-2.9648981101|H,-2.76 6527849,-1.4065559138,-1.27553273|C,-4.4470275007,-0.5538005698,2.4360 803727|H,-5.3992860016,-1.0033418348,2.6616816572|C,-3.8115155581,0.12 82300556,3.3650179263|H,-4.2136464678,0.2508875519,4.3526262328|H,-2.8 602254604,0.5913158577,3.1769168991||Version=EM64W-G09RevD.01|State=1- A|HF=-231.6909705|RMSD=4.785e-009|RMSF=1.506e-005|Dipole=-0.1120628,0. 0274541,-0.0150324|Quadrupole=0.8040933,-1.148538,0.3444447,-0.1222962 ,-0.1785449,0.2154986|PG=C01 [X(C6H10)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:28:55 2015.