Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisa tion\anti4 optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ anti4 optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.48135 -0.86903 -0.68313 H 2.28657 -0.12485 -1.4432 H 3.51242 -1.17702 -0.57923 C 1.53026 -1.3645 0.06634 H 1.76535 -2.11074 0.81813 C 0.05842 -0.97816 -0.026 H -0.53133 -1.86601 -0.2529 H -0.27746 -0.59553 0.93466 C -0.18205 0.08366 -1.12558 H 0.41613 0.9685 -0.90536 H 0.17965 -0.30188 -2.07945 C -1.63672 0.51519 -1.30034 H -2.29987 -0.29527 -1.5861 C -2.12811 1.71732 -1.14389 H -3.17935 1.91975 -1.29291 H -1.5257 2.56786 -0.86133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 estimate D2E/DX2 ! ! R2 R(1,3) 1.0811 estimate D2E/DX2 ! ! R3 R(1,4) 1.3083 estimate D2E/DX2 ! ! R4 R(4,5) 1.0851 estimate D2E/DX2 ! ! R5 R(4,6) 1.5245 estimate D2E/DX2 ! ! R6 R(6,7) 1.0898 estimate D2E/DX2 ! ! R7 R(6,8) 1.0872 estimate D2E/DX2 ! ! R8 R(6,9) 1.5474 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0906 estimate D2E/DX2 ! ! R11 R(9,12) 1.5274 estimate D2E/DX2 ! ! R12 R(12,13) 1.0855 estimate D2E/DX2 ! ! R13 R(12,14) 1.3081 estimate D2E/DX2 ! ! R14 R(14,15) 1.0809 estimate D2E/DX2 ! ! R15 R(14,16) 1.0799 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8095 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.1598 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.0305 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9893 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8317 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.1785 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1852 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.5072 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.5296 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6686 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0875 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.7778 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.1491 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.1114 estimate D2E/DX2 ! ! A15 A(6,9,12) 115.0366 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.3523 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.4385 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.402 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.6417 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1388 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.2194 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.3987 estimate D2E/DX2 ! ! A23 A(12,14,16) 123.0628 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.5384 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9416 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1983 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2007 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9439 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 120.6292 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.7129 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -59.1251 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 58.5328 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.7543 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.697 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 57.1353 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.1808 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.3834 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.551 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.4944 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8591 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 178.6914 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -59.2631 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -61.1844 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 118.85 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 176.3111 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -3.6546 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 61.2431 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -118.7225 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9755 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.013 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0116 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9769 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 2.481354 -0.869030 -0.683126 2 1 0 2.286570 -0.124850 -1.443204 3 1 0 3.512419 -1.177018 -0.579226 4 6 0 1.530255 -1.364499 0.066339 5 1 0 1.765350 -2.110737 0.818135 6 6 0 0.058420 -0.978158 -0.026000 7 1 0 -0.531328 -1.866010 -0.252897 8 1 0 -0.277458 -0.595529 0.934656 9 6 0 -0.182054 0.083664 -1.125582 10 1 0 0.416131 0.968497 -0.905359 11 1 0 0.179648 -0.301876 -2.079452 12 6 0 -1.636720 0.515193 -1.300344 13 1 0 -2.299865 -0.295275 -1.586097 14 6 0 -2.128114 1.717319 -1.143886 15 1 0 -3.179348 1.919754 -1.292909 16 1 0 -1.525699 2.567859 -0.861335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081416 0.000000 3 H 1.081086 1.831999 0.000000 4 C 1.308349 2.094627 2.093055 0.000000 5 H 2.075641 3.054352 2.424191 1.085052 0.000000 6 C 2.512834 2.775114 3.503672 1.524495 2.215606 7 H 3.202393 3.519803 4.114984 2.145589 2.545925 8 H 3.209839 3.528455 4.122274 2.147817 2.546075 9 C 2.863064 2.497693 3.941695 2.539657 3.519348 10 H 2.773272 2.232314 3.781084 2.761945 3.777897 11 H 2.751225 2.208001 3.758180 2.749132 3.765958 12 C 4.388117 3.977722 5.467836 3.928206 4.791403 13 H 4.899450 4.591824 5.964387 4.306229 5.059863 14 C 5.305535 4.792976 6.364876 4.934158 5.801948 15 H 6.339771 5.837743 7.408042 5.900359 6.719479 16 H 5.282086 4.703472 6.283814 5.065854 5.961617 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 H 1.087234 1.757514 0.000000 9 C 1.547376 2.164439 2.171402 0.000000 10 H 2.165801 3.059054 2.512548 1.090529 0.000000 11 H 2.165345 2.507649 3.062683 1.090568 1.745929 12 C 2.593752 2.826511 2.841923 1.527355 2.139087 13 H 2.908907 2.715208 3.245687 2.200180 3.071996 14 C 3.646395 4.022913 3.618637 2.540928 2.662858 15 H 4.526156 4.735571 4.439556 3.518947 3.739325 16 H 3.972587 4.584557 3.845870 2.836623 2.516068 11 12 13 14 15 11 H 0.000000 12 C 2.138646 0.000000 13 H 2.528127 1.085483 0.000000 14 C 3.205963 1.308072 2.067748 0.000000 15 H 4.103308 2.086275 2.401208 1.080870 0.000000 16 H 3.553505 2.102021 3.053219 1.079888 1.827799 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 2.431416 -0.813336 0.031473 2 1 0 1.735965 -1.603770 0.278504 3 1 0 3.470855 -1.103693 -0.031822 4 6 0 2.040518 0.417136 -0.180459 5 1 0 2.769034 1.183086 -0.425251 6 6 0 0.595204 0.896478 -0.107085 7 1 0 0.514542 1.676368 0.649772 8 1 0 0.308137 1.331620 -1.061193 9 6 0 -0.368813 -0.259262 0.252510 10 1 0 -0.280877 -1.045186 -0.498385 11 1 0 -0.057354 -0.702632 1.198954 12 6 0 -1.839327 0.137431 0.366685 13 1 0 -2.032669 0.874105 1.140122 14 6 0 -2.836514 -0.311869 -0.350811 15 1 0 -3.847446 0.035008 -0.189652 16 1 0 -2.715093 -1.044375 -1.134933 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0478676 1.5581374 1.4480592 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 215.0571421074 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= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722677. 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) = -231.687973513 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17507 -11.17398 -11.17258 -11.16936 -11.15862 Alpha occ. eigenvalues -- -11.15736 -1.09852 -1.05213 -0.97325 -0.87665 Alpha occ. eigenvalues -- -0.76070 -0.73658 -0.65529 -0.64015 -0.60007 Alpha occ. eigenvalues -- -0.59654 -0.56317 -0.50770 -0.50188 -0.47715 Alpha occ. eigenvalues -- -0.46071 -0.36733 -0.36277 Alpha virt. eigenvalues -- 0.19222 0.19506 0.27890 0.29262 0.30365 Alpha virt. eigenvalues -- 0.31641 0.32913 0.34572 0.36571 0.37709 Alpha virt. eigenvalues -- 0.38181 0.40441 0.42094 0.51526 0.52447 Alpha virt. eigenvalues -- 0.60838 0.61406 0.86627 0.90715 0.92706 Alpha virt. eigenvalues -- 0.96384 0.98002 0.99286 1.03005 1.07133 Alpha virt. eigenvalues -- 1.07912 1.10060 1.12287 1.12943 1.13441 Alpha virt. eigenvalues -- 1.16948 1.20493 1.28919 1.32632 1.32978 Alpha virt. eigenvalues -- 1.36165 1.38377 1.39198 1.40828 1.42923 Alpha virt. eigenvalues -- 1.44625 1.53707 1.61709 1.62755 1.67448 Alpha virt. eigenvalues -- 1.73150 1.76256 2.00642 2.07052 2.21267 Alpha virt. eigenvalues -- 2.62725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219624 0.400669 0.396332 0.541109 -0.042723 -0.075211 2 H 0.400669 0.464679 -0.021819 -0.052876 0.002122 -0.003552 3 H 0.396332 -0.021819 0.463723 -0.049499 -0.002559 0.002572 4 C 0.541109 -0.052876 -0.049499 5.250602 0.402902 0.275325 5 H -0.042723 0.002122 -0.002559 0.402902 0.457025 -0.038460 6 C -0.075211 -0.003552 0.002572 0.275325 -0.038460 5.430205 7 H 0.001151 0.000081 -0.000050 -0.046786 -0.000667 0.383251 8 H 0.001049 0.000078 -0.000047 -0.044930 -0.000606 0.381928 9 C -0.010967 -0.000219 0.000112 -0.073478 0.002261 0.247713 10 H 0.000114 0.000272 -0.000010 -0.000444 -0.000001 -0.043076 11 H -0.000038 0.000351 -0.000011 0.000325 -0.000010 -0.048399 12 C 0.000127 0.000111 -0.000001 0.003413 -0.000027 -0.067120 13 H -0.000002 -0.000001 0.000000 -0.000037 0.000000 -0.000016 14 C 0.000000 -0.000002 0.000000 -0.000029 0.000000 0.000806 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000055 16 H -0.000001 0.000000 0.000000 -0.000002 0.000000 0.000033 7 8 9 10 11 12 1 C 0.001151 0.001049 -0.010967 0.000114 -0.000038 0.000127 2 H 0.000081 0.000078 -0.000219 0.000272 0.000351 0.000111 3 H -0.000050 -0.000047 0.000112 -0.000010 -0.000011 -0.000001 4 C -0.046786 -0.044930 -0.073478 -0.000444 0.000325 0.003413 5 H -0.000667 -0.000606 0.002261 -0.000001 -0.000010 -0.000027 6 C 0.383251 0.381928 0.247713 -0.043076 -0.048399 -0.067120 7 H 0.512208 -0.026295 -0.044596 0.003113 -0.002125 -0.000084 8 H -0.026295 0.498035 -0.040990 -0.002027 0.003146 0.000251 9 C -0.044596 -0.040990 5.439840 0.388330 0.384611 0.283554 10 H 0.003113 -0.002027 0.388330 0.504518 -0.027296 -0.050067 11 H -0.002125 0.003146 0.384611 -0.027296 0.510376 -0.046882 12 C -0.000084 0.000251 0.283554 -0.050067 -0.046882 5.232127 13 H 0.001406 0.000143 -0.042763 0.002392 -0.000541 0.397353 14 C 0.000120 0.000499 -0.071604 0.001840 0.000587 0.548975 15 H 0.000000 -0.000006 0.002522 0.000038 -0.000063 -0.052600 16 H 0.000002 0.000032 -0.001710 0.002186 0.000058 -0.052584 13 14 15 16 1 C -0.000002 0.000000 0.000000 -0.000001 2 H -0.000001 -0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000029 0.000000 -0.000002 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000016 0.000806 -0.000055 0.000033 7 H 0.001406 0.000120 0.000000 0.000002 8 H 0.000143 0.000499 -0.000006 0.000032 9 C -0.042763 -0.071604 0.002522 -0.001710 10 H 0.002392 0.001840 0.000038 0.002186 11 H -0.000541 0.000587 -0.000063 0.000058 12 C 0.397353 0.548975 -0.052600 -0.052584 13 H 0.472108 -0.044321 -0.002623 0.002390 14 C -0.044321 5.193237 0.396457 0.397636 15 H -0.002623 0.396457 0.469124 -0.022188 16 H 0.002390 0.397636 -0.022188 0.469057 Mulliken charges: 1 1 C -0.431232 2 H 0.210105 3 H 0.211256 4 C -0.205597 5 H 0.220741 6 C -0.445944 7 H 0.219270 8 H 0.229740 9 C -0.462618 10 H 0.220117 11 H 0.225911 12 C -0.196545 13 H 0.214512 14 C -0.424202 15 H 0.209393 16 H 0.205091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009870 4 C 0.015144 6 C 0.003065 9 C -0.016589 12 C 0.017967 14 C -0.009718 Electronic spatial extent (au): = 850.6754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1015 Y= 0.2589 Z= 0.0434 Tot= 0.2815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2175 YY= -38.0486 ZZ= -40.4646 XY= -0.0198 XZ= -0.0501 YZ= 0.8297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6928 YY= 0.8616 ZZ= -1.5544 XY= -0.0198 XZ= -0.0501 YZ= 0.8297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0501 YYY= -0.0300 ZZZ= 0.4450 XYY= 4.2518 XXY= 1.5523 XXZ= -3.3610 XZZ= -3.5428 YZZ= 0.8568 YYZ= -0.0407 XYZ= -5.1588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.0655 YYYY= -152.5087 ZZZZ= -78.5683 XXXY= -9.7605 XXXZ= -0.2668 YYYX= -0.3925 YYYZ= 1.7021 ZZZX= 0.8798 ZZZY= 1.4988 XXYY= -181.6234 XXZZ= -184.5713 YYZZ= -36.6379 XXYZ= 6.2903 YYXZ= 1.2363 ZZXY= 2.3347 N-N= 2.150571421074D+02 E-N=-9.682004889367D+02 KE= 2.311854410904D+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 0.014583318 0.006028603 -0.009321717 2 1 0.003942380 -0.005496106 0.005094041 3 1 -0.005660368 0.001017299 0.000054129 4 6 -0.011958848 -0.007860714 0.010251394 5 1 -0.001135897 0.004607512 -0.004398906 6 6 0.000853347 0.001970880 -0.006472688 7 1 0.001289911 0.001180488 0.002063849 8 1 0.000020280 -0.000549588 -0.001537133 9 6 -0.003675852 0.016579545 -0.004210567 10 1 -0.002376218 -0.003384853 0.000657482 11 1 -0.002969419 -0.001010634 0.003326430 12 6 0.005390271 -0.026932820 0.001270022 13 1 0.001910187 0.004800225 0.001389379 14 6 -0.004777796 0.014335985 0.002322170 15 1 0.005167211 -0.001165335 0.000268752 16 1 -0.000602507 -0.004120487 -0.000756638 ------------------------------------------------------------------- Cartesian Forces: Max 0.026932820 RMS 0.006858627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018832768 RMS 0.005164551 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 --- 0.00230 0.00404 0.00442 0.01632 0.01646 Eigenvalues --- 0.03301 0.03301 0.03305 0.03305 0.03715 Eigenvalues --- 0.04121 0.05245 0.05359 0.09104 0.09686 Eigenvalues --- 0.12674 0.13062 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21981 Eigenvalues --- 0.22000 0.22000 0.27875 0.29669 0.29938 Eigenvalues --- 0.34747 0.34752 0.34841 0.35134 0.35340 Eigenvalues --- 0.35391 0.35824 0.35863 0.35889 0.36008 Eigenvalues --- 0.64927 0.65000 RFO step: Lambda=-7.50018481D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12985712 RMS(Int)= 0.00502703 Iteration 2 RMS(Cart)= 0.00777823 RMS(Int)= 0.00027102 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00027095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04358 -0.00807 0.00000 -0.02207 -0.02207 2.02151 R2 2.04296 -0.00568 0.00000 -0.01552 -0.01552 2.02743 R3 2.47242 0.01233 0.00000 0.01877 0.01877 2.49120 R4 2.05045 -0.00646 0.00000 -0.01788 -0.01788 2.03257 R5 2.88088 0.00031 0.00000 0.00102 0.00102 2.88190 R6 2.05934 -0.00209 0.00000 -0.00587 -0.00587 2.05347 R7 2.05457 -0.00156 0.00000 -0.00434 -0.00434 2.05023 R8 2.92412 -0.00335 0.00000 -0.01170 -0.01170 2.91242 R9 2.06080 -0.00392 0.00000 -0.01103 -0.01103 2.04977 R10 2.06087 -0.00354 0.00000 -0.00996 -0.00996 2.05091 R11 2.88628 -0.01096 0.00000 -0.03603 -0.03603 2.85025 R12 2.05127 -0.00512 0.00000 -0.01418 -0.01418 2.03709 R13 2.47190 0.00862 0.00000 0.01311 0.01311 2.48500 R14 2.04255 -0.00528 0.00000 -0.01441 -0.01441 2.02813 R15 2.04069 -0.00378 0.00000 -0.01028 -0.01028 2.03041 A1 2.02126 -0.00114 0.00000 -0.00681 -0.00681 2.01445 A2 2.13209 0.00408 0.00000 0.02437 0.02437 2.15646 A3 2.12983 -0.00294 0.00000 -0.01755 -0.01755 2.11228 A4 2.09421 -0.00726 0.00000 -0.03228 -0.03228 2.06193 A5 2.17872 0.01402 0.00000 0.06163 0.06162 2.24035 A6 2.01024 -0.00676 0.00000 -0.02933 -0.02933 1.98091 A7 1.90564 -0.00631 0.00000 -0.02206 -0.02310 1.88255 A8 1.91126 -0.00548 0.00000 -0.02085 -0.02090 1.89037 A9 1.94656 0.01883 0.00000 0.09148 0.09115 2.03771 A10 1.87917 0.00194 0.00000 -0.02069 -0.02144 1.85773 A11 1.90394 -0.00370 0.00000 -0.00571 -0.00621 1.89772 A12 1.91598 -0.00585 0.00000 -0.02601 -0.02606 1.88992 A13 1.90501 0.00308 0.00000 0.01437 0.01458 1.91959 A14 1.90435 0.00272 0.00000 0.00109 0.00029 1.90465 A15 2.00777 -0.01293 0.00000 -0.06520 -0.06562 1.94215 A16 1.85620 -0.00028 0.00000 0.02898 0.02865 1.88485 A17 1.89261 0.00470 0.00000 0.02410 0.02411 1.91671 A18 1.89197 0.00357 0.00000 0.00380 0.00280 1.89477 A19 1.98342 0.00598 0.00000 0.02882 0.02882 2.01224 A20 2.21899 -0.00876 0.00000 -0.03853 -0.03853 2.18046 A21 2.08077 0.00278 0.00000 0.00971 0.00970 2.09047 A22 2.11881 0.00092 0.00000 0.00552 0.00552 2.12433 A23 2.14785 -0.00240 0.00000 -0.01431 -0.01431 2.13354 A24 2.01653 0.00147 0.00000 0.00879 0.00879 2.02531 D1 3.14057 0.00011 0.00000 0.00396 0.00395 -3.13866 D2 0.00346 -0.00006 0.00000 -0.00274 -0.00274 0.00073 D3 -0.00350 0.00015 0.00000 0.00490 0.00489 0.00138 D4 -3.14061 -0.00002 0.00000 -0.00181 -0.00180 3.14077 D5 2.10538 0.00267 0.00000 0.03425 0.03398 2.13936 D6 -2.12429 -0.00183 0.00000 -0.01567 -0.01547 -2.13977 D7 0.00000 -0.00053 0.00000 -0.00232 -0.00222 -0.00222 D8 -1.03193 0.00252 0.00000 0.02785 0.02757 -1.00436 D9 1.02159 -0.00199 0.00000 -0.02207 -0.02189 0.99970 D10 -3.13730 -0.00068 0.00000 -0.00871 -0.00863 3.13725 D11 -1.02446 -0.00114 0.00000 -0.01434 -0.01407 -1.03853 D12 0.99720 0.00173 0.00000 0.02883 0.02895 1.02615 D13 3.12729 -0.00058 0.00000 -0.01108 -0.01061 3.11668 D14 -3.13083 -0.00279 0.00000 -0.04121 -0.04139 3.11097 D15 -1.10917 0.00008 0.00000 0.00195 0.00164 -1.10754 D16 1.02092 -0.00223 0.00000 -0.03795 -0.03793 0.98299 D17 1.09710 0.00043 0.00000 0.00230 0.00215 1.09925 D18 3.11875 0.00330 0.00000 0.04546 0.04517 -3.11926 D19 -1.03434 0.00100 0.00000 0.00556 0.00561 -1.02873 D20 -1.06787 0.00033 0.00000 0.00343 0.00315 -1.06472 D21 2.07432 0.00042 0.00000 0.00737 0.00711 2.08143 D22 3.07721 0.00167 0.00000 0.01142 0.01161 3.08882 D23 -0.06378 0.00176 0.00000 0.01536 0.01557 -0.04822 D24 1.06889 -0.00233 0.00000 -0.03729 -0.03723 1.03166 D25 -2.07210 -0.00223 0.00000 -0.03335 -0.03328 -2.10538 D26 3.14117 -0.00041 0.00000 -0.01097 -0.01096 3.13021 D27 -0.00023 -0.00021 0.00000 -0.00600 -0.00599 -0.00621 D28 0.00020 -0.00031 0.00000 -0.00683 -0.00684 -0.00664 D29 -3.14119 -0.00011 0.00000 -0.00186 -0.00187 3.14012 Item Value Threshold Converged? Maximum Force 0.018833 0.000450 NO RMS Force 0.005165 0.000300 NO Maximum Displacement 0.497742 0.001800 NO RMS Displacement 0.129295 0.001200 NO Predicted change in Energy=-3.901141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588464 -0.949315 -0.634524 2 1 0 2.549963 -0.228432 -1.423943 3 1 0 3.561992 -1.346018 -0.420222 4 6 0 1.530018 -1.341265 0.046607 5 1 0 1.669223 -2.069971 0.825389 6 6 0 0.081493 -0.892159 -0.114035 7 1 0 -0.520960 -1.774470 -0.312483 8 1 0 -0.259550 -0.494856 0.836191 9 6 0 -0.202423 0.157012 -1.206687 10 1 0 0.366348 1.059587 -1.010705 11 1 0 0.113196 -0.236102 -2.167787 12 6 0 -1.672672 0.485179 -1.281553 13 1 0 -2.317767 -0.343602 -1.524487 14 6 0 -2.189207 1.677622 -1.080274 15 1 0 -3.244834 1.855474 -1.156904 16 1 0 -1.583726 2.530620 -0.834869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069736 0.000000 3 H 1.072872 1.811258 0.000000 4 C 1.318284 2.107416 2.084915 0.000000 5 H 2.057236 3.037509 2.378703 1.075589 0.000000 6 C 2.561070 2.872235 3.523295 1.525033 2.188754 7 H 3.233127 3.613329 4.106784 2.126764 2.485755 8 H 3.237394 3.615598 4.111840 2.131292 2.490235 9 C 3.056204 2.787722 4.128976 2.610926 3.548499 10 H 3.019106 2.568645 4.043235 2.869866 3.855238 11 H 2.997752 2.547783 4.022448 2.851720 3.839713 12 C 4.542434 4.284876 5.612208 3.918818 4.704919 13 H 5.022950 4.870131 6.065955 4.274239 4.939470 14 C 5.470433 5.119658 6.531031 4.920994 5.706443 15 H 6.493619 6.163899 7.558117 5.870843 6.594434 16 H 5.436659 5.004675 6.455902 5.046177 5.873974 6 7 8 9 10 6 C 0.000000 7 H 1.086648 0.000000 8 H 1.084937 1.739310 0.000000 9 C 1.541187 2.152136 2.145121 0.000000 10 H 2.166674 3.050690 2.493806 1.084690 0.000000 11 H 2.156226 2.492164 3.038054 1.085295 1.755487 12 C 2.517391 2.715060 2.728044 1.508288 2.135628 13 H 2.836678 2.597085 3.135592 2.196883 3.072033 14 C 3.562791 3.910179 3.480816 2.505105 2.630147 15 H 4.438639 4.616170 4.290501 3.484755 3.700735 16 H 3.874013 4.464993 3.701268 2.771329 2.449009 11 12 13 14 15 11 H 0.000000 12 C 2.120137 0.000000 13 H 2.516938 1.077981 0.000000 14 C 3.185293 1.315007 2.073452 0.000000 15 H 4.083251 2.089244 2.414644 1.073243 0.000000 16 H 3.508699 2.095535 3.045577 1.074447 1.821759 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 2.592457 -0.720707 0.010137 2 1 0 2.056112 -1.608902 0.270481 3 1 0 3.654357 -0.836602 -0.089825 4 6 0 2.015489 0.448853 -0.182505 5 1 0 2.639124 1.285147 -0.444389 6 6 0 0.534773 0.801018 -0.086660 7 1 0 0.427779 1.594565 0.647943 8 1 0 0.221514 1.218722 -1.037701 9 6 0 -0.428637 -0.345040 0.278923 10 1 0 -0.360737 -1.136310 -0.459883 11 1 0 -0.140999 -0.758408 1.240305 12 6 0 -1.851789 0.145476 0.373603 13 1 0 -2.029737 0.900980 1.121660 14 6 0 -2.847092 -0.283160 -0.371305 15 1 0 -3.844290 0.095527 -0.252803 16 1 0 -2.714332 -1.033359 -1.128941 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8258521 1.5042839 1.4160903 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 214.3767920478 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= 8.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.005252 -0.000456 -0.009404 Ang= -1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690412437 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0019 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 -0.003390228 -0.000380567 0.001323006 2 1 -0.002079385 0.002016152 -0.001883672 3 1 0.000260161 -0.000600168 0.000596197 4 6 -0.002571313 0.002660225 -0.002152257 5 1 -0.000515843 -0.000825723 0.000910719 6 6 0.004425147 -0.001738600 0.001044905 7 1 -0.000405517 -0.000797899 0.000234037 8 1 -0.000123670 -0.000061696 0.001392526 9 6 0.003669712 0.000767440 -0.001562455 10 1 0.000200251 -0.000681212 -0.000036588 11 1 0.001809415 -0.000359117 -0.000442432 12 6 -0.000237779 -0.001404784 -0.000050813 13 1 0.000063054 0.000786639 0.000122157 14 6 -0.001521809 0.001168411 0.000322702 15 1 -0.000304243 -0.000140683 0.000366823 16 1 0.000722046 -0.000408418 -0.000184854 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425147 RMS 0.001448732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008852578 RMS 0.002139418 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= -2.44D-03 DEPred=-3.90D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1358D-01 Trust test= 6.25D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00404 0.00442 0.01622 0.01640 Eigenvalues --- 0.03301 0.03301 0.03305 0.03309 0.03574 Eigenvalues --- 0.04156 0.05295 0.05436 0.08981 0.09916 Eigenvalues --- 0.12638 0.13227 0.15747 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.20281 0.21991 Eigenvalues --- 0.22010 0.26455 0.27821 0.29163 0.32836 Eigenvalues --- 0.34692 0.34792 0.34896 0.35134 0.35278 Eigenvalues --- 0.35488 0.35815 0.35877 0.35993 0.38476 Eigenvalues --- 0.64624 0.65987 RFO step: Lambda=-4.90425567D-04 EMin= 2.29969181D-03 Quartic linear search produced a step of -0.24481. Iteration 1 RMS(Cart)= 0.03790204 RMS(Int)= 0.00035684 Iteration 2 RMS(Cart)= 0.00051684 RMS(Int)= 0.00006329 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02151 0.00282 0.00540 -0.00052 0.00488 2.02639 R2 2.02743 0.00058 0.00380 -0.00333 0.00047 2.02790 R3 2.49120 -0.00389 -0.00460 0.00114 -0.00345 2.48774 R4 2.03257 0.00115 0.00438 -0.00278 0.00160 2.03417 R5 2.88190 -0.00885 -0.00025 -0.02200 -0.02225 2.85965 R6 2.05347 0.00083 0.00144 0.00008 0.00152 2.05498 R7 2.05023 0.00124 0.00106 0.00138 0.00245 2.05268 R8 2.91242 0.00004 0.00286 -0.00324 -0.00038 2.91204 R9 2.04977 -0.00047 0.00270 -0.00424 -0.00154 2.04823 R10 2.05091 0.00105 0.00244 -0.00064 0.00180 2.05271 R11 2.85025 0.00122 0.00882 -0.00731 0.00151 2.85176 R12 2.03709 -0.00067 0.00347 -0.00558 -0.00211 2.03498 R13 2.48500 0.00107 -0.00321 0.00520 0.00199 2.48700 R14 2.02813 0.00025 0.00353 -0.00370 -0.00017 2.02796 R15 2.03041 0.00004 0.00252 -0.00293 -0.00041 2.03000 A1 2.01445 0.00179 0.00167 0.00661 0.00828 2.02273 A2 2.15646 -0.00223 -0.00596 -0.00394 -0.00991 2.14655 A3 2.11228 0.00043 0.00430 -0.00267 0.00163 2.11391 A4 2.06193 0.00434 0.00790 0.00669 0.01459 2.07652 A5 2.24035 -0.00732 -0.01509 -0.00780 -0.02289 2.21746 A6 1.98091 0.00299 0.00718 0.00111 0.00830 1.98920 A7 1.88255 0.00244 0.00565 -0.00203 0.00387 1.88641 A8 1.89037 0.00221 0.00512 -0.00178 0.00337 1.89373 A9 2.03771 -0.00842 -0.02231 -0.00655 -0.02881 2.00890 A10 1.85773 -0.00122 0.00525 0.00121 0.00654 1.86427 A11 1.89772 0.00259 0.00152 0.00617 0.00773 1.90545 A12 1.88992 0.00287 0.00638 0.00356 0.00988 1.89981 A13 1.91959 -0.00002 -0.00357 -0.00185 -0.00549 1.91410 A14 1.90465 -0.00010 -0.00007 0.00135 0.00147 1.90612 A15 1.94215 -0.00149 0.01606 -0.02175 -0.00560 1.93655 A16 1.88485 -0.00046 -0.00701 0.00022 -0.00674 1.87811 A17 1.91671 0.00063 -0.00590 0.00734 0.00140 1.91812 A18 1.89477 0.00149 -0.00068 0.01552 0.01508 1.90985 A19 2.01224 0.00050 -0.00705 0.01027 0.00319 2.01543 A20 2.18046 -0.00013 0.00943 -0.01123 -0.00183 2.17863 A21 2.09047 -0.00037 -0.00238 0.00102 -0.00139 2.08908 A22 2.12433 0.00043 -0.00135 0.00351 0.00216 2.12649 A23 2.13354 -0.00106 0.00350 -0.00882 -0.00532 2.12822 A24 2.02531 0.00063 -0.00215 0.00532 0.00317 2.02848 D1 -3.13866 -0.00009 -0.00097 -0.00290 -0.00388 3.14065 D2 0.00073 -0.00005 0.00067 -0.00035 0.00033 0.00105 D3 0.00138 -0.00002 -0.00120 -0.00103 -0.00223 -0.00084 D4 3.14077 0.00002 0.00044 0.00153 0.00198 -3.14044 D5 2.13936 -0.00053 -0.00832 -0.00418 -0.01241 2.12695 D6 -2.13977 0.00042 0.00379 -0.00471 -0.00099 -2.14076 D7 -0.00222 0.00002 0.00054 -0.00609 -0.00557 -0.00778 D8 -1.00436 -0.00049 -0.00675 -0.00171 -0.00838 -1.01274 D9 0.99970 0.00046 0.00536 -0.00225 0.00304 1.00275 D10 3.13725 0.00006 0.00211 -0.00363 -0.00153 3.13572 D11 -1.03853 0.00010 0.00344 -0.00891 -0.00551 -1.04404 D12 1.02615 -0.00053 -0.00709 -0.00892 -0.01603 1.01012 D13 3.11668 0.00032 0.00260 -0.00233 0.00015 3.11683 D14 3.11097 0.00080 0.01013 -0.00650 0.00371 3.11468 D15 -1.10754 0.00018 -0.00040 -0.00652 -0.00681 -1.11435 D16 0.98299 0.00103 0.00929 0.00007 0.00937 0.99236 D17 1.09925 -0.00064 -0.00053 -0.01306 -0.01358 1.08566 D18 -3.11926 -0.00126 -0.01106 -0.01308 -0.02411 3.13982 D19 -1.02873 -0.00042 -0.00137 -0.00649 -0.00792 -1.03665 D20 -1.06472 -0.00014 -0.00077 -0.00873 -0.00942 -1.07414 D21 2.08143 -0.00044 -0.00174 -0.02282 -0.02451 2.05692 D22 3.08882 0.00046 -0.00284 0.00313 0.00026 3.08908 D23 -0.04822 0.00016 -0.00381 -0.01096 -0.01482 -0.06304 D24 1.03166 -0.00022 0.00911 -0.01040 -0.00130 1.03036 D25 -2.10538 -0.00052 0.00815 -0.02450 -0.01639 -2.12176 D26 3.13021 0.00052 0.00268 0.01457 0.01724 -3.13574 D27 -0.00621 0.00030 0.00147 0.01024 0.01169 0.00548 D28 -0.00664 0.00020 0.00168 -0.00014 0.00155 -0.00509 D29 3.14012 -0.00001 0.00046 -0.00446 -0.00399 3.13613 Item Value Threshold Converged? Maximum Force 0.008853 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.169331 0.001800 NO RMS Displacement 0.038005 0.001200 NO Predicted change in Energy=-4.549963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544215 -0.923976 -0.649774 2 1 0 2.460358 -0.204841 -1.440774 3 1 0 3.531874 -1.297773 -0.459015 4 6 0 1.512471 -1.336670 0.056092 5 1 0 1.670513 -2.062089 0.835516 6 6 0 0.070679 -0.903585 -0.097627 7 1 0 -0.528063 -1.788805 -0.298729 8 1 0 -0.271626 -0.501713 0.851701 9 6 0 -0.183954 0.141150 -1.201406 10 1 0 0.388526 1.037849 -0.994086 11 1 0 0.158060 -0.254231 -2.153580 12 6 0 -1.651616 0.479219 -1.296369 13 1 0 -2.300478 -0.341629 -1.550973 14 6 0 -2.163391 1.672614 -1.082092 15 1 0 -3.217609 1.858447 -1.157904 16 1 0 -1.550399 2.515335 -0.821266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072319 0.000000 3 H 1.073118 1.818378 0.000000 4 C 1.316457 2.102411 2.084427 0.000000 5 H 2.065126 3.042157 2.392626 1.076434 0.000000 6 C 2.534495 2.828931 3.502265 1.513260 2.184572 7 H 3.210928 3.569855 4.092664 2.119931 2.488962 8 H 3.218959 3.578730 4.101012 2.124417 2.491372 9 C 2.980218 2.677571 4.053273 2.577424 3.527373 10 H 2.935014 2.456888 3.952477 2.829218 3.821067 11 H 2.898919 2.410623 3.917034 2.808693 3.806647 12 C 4.471246 4.170985 5.543233 3.890765 4.694647 13 H 4.962091 4.764075 6.010234 4.255743 4.942072 14 C 5.393583 5.003253 6.453485 4.885000 5.685424 15 H 6.418621 6.047849 7.483695 5.835771 6.575565 16 H 5.350153 4.885623 6.364001 4.998887 5.837123 6 7 8 9 10 6 C 0.000000 7 H 1.087451 0.000000 8 H 1.086231 1.745238 0.000000 9 C 1.540986 2.158232 2.153186 0.000000 10 H 2.161905 3.051825 2.492586 1.083874 0.000000 11 H 2.157832 2.503229 3.045914 1.086248 1.751289 12 C 2.513051 2.720586 2.735106 1.509086 2.136731 13 H 2.837322 2.608426 3.148763 2.198852 3.073081 14 C 3.549231 3.907605 3.470740 2.505552 2.631150 15 H 4.423330 4.612406 4.276410 3.486268 3.701949 16 H 3.852344 4.454642 3.679220 2.765580 2.443820 11 12 13 14 15 11 H 0.000000 12 C 2.132531 0.000000 13 H 2.532821 1.076865 0.000000 14 C 3.201555 1.316063 2.072636 0.000000 15 H 4.104865 2.091358 2.415774 1.073153 0.000000 16 H 3.516303 2.093259 3.042587 1.074229 1.823299 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 2.536498 -0.735757 0.008469 2 1 0 1.958259 -1.600668 0.268150 3 1 0 3.594025 -0.890616 -0.087647 4 6 0 2.002456 0.451878 -0.184876 5 1 0 2.644393 1.276591 -0.442705 6 6 0 0.538272 0.820587 -0.084002 7 1 0 0.438439 1.605392 0.662097 8 1 0 0.223997 1.246827 -1.032395 9 6 0 -0.405593 -0.343080 0.276048 10 1 0 -0.332555 -1.118637 -0.477583 11 1 0 -0.095346 -0.775026 1.223204 12 6 0 -1.833110 0.133936 0.385558 13 1 0 -2.017504 0.872610 1.147134 14 6 0 -2.823861 -0.278347 -0.376318 15 1 0 -3.822091 0.097961 -0.259761 16 1 0 -2.679588 -1.009736 -1.149767 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5945040 1.5394573 1.4455686 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 215.3272712572 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004770 -0.000159 0.001452 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690924815 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000082910 -0.000181546 0.000297446 2 1 -0.000376310 0.000248260 -0.000109101 3 1 0.000251810 -0.000103948 0.000063681 4 6 -0.000114849 -0.000169251 -0.000128924 5 1 0.000628138 -0.000168500 0.000206568 6 6 0.001962796 -0.000625203 -0.000074234 7 1 -0.000816148 0.000247189 0.000346522 8 1 -0.000820051 -0.000014310 -0.000126543 9 6 0.000175125 0.000975772 -0.000630774 10 1 -0.000145060 0.000158359 0.000270153 11 1 -0.000238552 -0.000606205 0.000226627 12 6 -0.000181866 0.000423953 -0.000260204 13 1 -0.000100104 0.000034772 -0.000299242 14 6 -0.000291439 -0.000227987 0.000325024 15 1 -0.000230158 -0.000087004 0.000051514 16 1 0.000379577 0.000095651 -0.000158514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962796 RMS 0.000446553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988604 RMS 0.000309438 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.12D-04 DEPred=-4.55D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 8.4853D-01 2.3572D-01 Trust test= 1.13D+00 RLast= 7.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00400 0.00442 0.01612 0.01647 Eigenvalues --- 0.03273 0.03301 0.03302 0.03309 0.03741 Eigenvalues --- 0.04153 0.05345 0.05437 0.08891 0.09797 Eigenvalues --- 0.12590 0.13057 0.15594 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.21237 0.21981 Eigenvalues --- 0.22015 0.24943 0.27901 0.29569 0.33625 Eigenvalues --- 0.34689 0.34831 0.34948 0.35180 0.35257 Eigenvalues --- 0.35429 0.35834 0.35877 0.35998 0.37103 Eigenvalues --- 0.64607 0.65628 RFO step: Lambda=-6.66670878D-05 EMin= 2.30780994D-03 Quartic linear search produced a step of 0.01224. Iteration 1 RMS(Cart)= 0.01240547 RMS(Int)= 0.00007474 Iteration 2 RMS(Cart)= 0.00011264 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02639 0.00028 0.00006 0.00081 0.00087 2.02725 R2 2.02790 0.00028 0.00001 0.00070 0.00071 2.02861 R3 2.48774 -0.00031 -0.00004 -0.00048 -0.00053 2.48722 R4 2.03417 0.00036 0.00002 0.00095 0.00097 2.03514 R5 2.85965 0.00043 -0.00027 0.00070 0.00043 2.86008 R6 2.05498 0.00018 0.00002 0.00054 0.00056 2.05555 R7 2.05268 0.00014 0.00003 0.00046 0.00049 2.05317 R8 2.91204 0.00097 0.00000 0.00337 0.00336 2.91540 R9 2.04823 0.00011 -0.00002 0.00019 0.00017 2.04840 R10 2.05271 -0.00005 0.00002 -0.00015 -0.00013 2.05258 R11 2.85176 0.00049 0.00002 0.00148 0.00150 2.85326 R12 2.03498 0.00010 -0.00003 0.00014 0.00012 2.03510 R13 2.48700 -0.00011 0.00002 -0.00002 0.00000 2.48700 R14 2.02796 0.00021 0.00000 0.00049 0.00049 2.02845 R15 2.03000 0.00025 -0.00001 0.00063 0.00062 2.03062 A1 2.02273 0.00026 0.00010 0.00185 0.00195 2.02467 A2 2.14655 -0.00049 -0.00012 -0.00321 -0.00334 2.14321 A3 2.11391 0.00023 0.00002 0.00137 0.00139 2.11530 A4 2.07652 -0.00018 0.00018 -0.00148 -0.00131 2.07521 A5 2.21746 -0.00081 -0.00028 -0.00408 -0.00436 2.21310 A6 1.98920 0.00099 0.00010 0.00557 0.00567 1.99487 A7 1.88641 0.00046 0.00005 0.00597 0.00602 1.89243 A8 1.89373 0.00047 0.00004 0.00466 0.00470 1.89843 A9 2.00890 -0.00013 -0.00035 0.00049 0.00014 2.00905 A10 1.86427 -0.00035 0.00008 -0.00676 -0.00671 1.85757 A11 1.90545 -0.00016 0.00009 -0.00128 -0.00120 1.90425 A12 1.89981 -0.00031 0.00012 -0.00363 -0.00352 1.89629 A13 1.91410 -0.00017 -0.00007 -0.00089 -0.00096 1.91315 A14 1.90612 -0.00045 0.00002 -0.00371 -0.00370 1.90242 A15 1.93655 0.00053 -0.00007 0.00104 0.00097 1.93753 A16 1.87811 0.00037 -0.00008 0.00440 0.00432 1.88243 A17 1.91812 -0.00021 0.00002 -0.00061 -0.00059 1.91752 A18 1.90985 -0.00008 0.00018 -0.00015 0.00003 1.90988 A19 2.01543 0.00008 0.00004 0.00079 0.00082 2.01625 A20 2.17863 0.00001 -0.00002 -0.00024 -0.00026 2.17837 A21 2.08908 -0.00009 -0.00002 -0.00057 -0.00059 2.08850 A22 2.12649 0.00003 0.00003 0.00030 0.00033 2.12681 A23 2.12822 -0.00028 -0.00007 -0.00200 -0.00206 2.12615 A24 2.02848 0.00025 0.00004 0.00170 0.00173 2.03022 D1 3.14065 0.00009 -0.00005 0.00389 0.00383 -3.13870 D2 0.00105 0.00000 0.00000 -0.00120 -0.00119 -0.00014 D3 -0.00084 0.00004 -0.00003 0.00246 0.00243 0.00159 D4 -3.14044 -0.00005 0.00002 -0.00263 -0.00260 3.14015 D5 2.12695 0.00005 -0.00015 0.00864 0.00849 2.13544 D6 -2.14076 0.00013 -0.00001 0.00625 0.00625 -2.13451 D7 -0.00778 0.00000 -0.00007 0.00542 0.00535 -0.00243 D8 -1.01274 -0.00003 -0.00010 0.00378 0.00367 -1.00906 D9 1.00275 0.00005 0.00004 0.00139 0.00143 1.00417 D10 3.13572 -0.00008 -0.00002 0.00056 0.00053 3.13625 D11 -1.04404 -0.00001 -0.00007 -0.00133 -0.00140 -1.04544 D12 1.01012 0.00008 -0.00020 0.00130 0.00110 1.01122 D13 3.11683 0.00003 0.00000 -0.00065 -0.00065 3.11618 D14 3.11468 -0.00040 0.00005 -0.00850 -0.00845 3.10623 D15 -1.11435 -0.00031 -0.00008 -0.00587 -0.00595 -1.12029 D16 0.99236 -0.00036 0.00011 -0.00782 -0.00770 0.98466 D17 1.08566 0.00027 -0.00017 0.00230 0.00213 1.08779 D18 3.13982 0.00036 -0.00030 0.00494 0.00464 -3.13873 D19 -1.03665 0.00031 -0.00010 0.00298 0.00288 -1.03377 D20 -1.07414 -0.00001 -0.00012 -0.02494 -0.02506 -1.09920 D21 2.05692 -0.00004 -0.00030 -0.02735 -0.02765 2.02927 D22 3.08908 0.00000 0.00000 -0.02410 -0.02410 3.06498 D23 -0.06304 -0.00003 -0.00018 -0.02651 -0.02669 -0.08973 D24 1.03036 -0.00028 -0.00002 -0.02901 -0.02902 1.00134 D25 -2.12176 -0.00031 -0.00020 -0.03141 -0.03161 -2.15338 D26 -3.13574 0.00010 0.00021 0.00390 0.00411 -3.13163 D27 0.00548 0.00020 0.00014 0.00693 0.00707 0.01255 D28 -0.00509 0.00006 0.00002 0.00140 0.00142 -0.00367 D29 3.13613 0.00017 -0.00005 0.00443 0.00439 3.14052 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.054394 0.001800 NO RMS Displacement 0.012403 0.001200 NO Predicted change in Energy=-3.385558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541778 -0.923500 -0.649101 2 1 0 2.451725 -0.205642 -1.441200 3 1 0 3.531473 -1.293585 -0.459555 4 6 0 1.512227 -1.336327 0.059366 5 1 0 1.674895 -2.057537 0.842446 6 6 0 0.071179 -0.900798 -0.096647 7 1 0 -0.535774 -1.782837 -0.288509 8 1 0 -0.274058 -0.489710 0.847959 9 6 0 -0.182032 0.138076 -1.208741 10 1 0 0.391965 1.035037 -1.006335 11 1 0 0.158564 -0.268451 -2.156643 12 6 0 -1.649572 0.479292 -1.306899 13 1 0 -2.298257 -0.335893 -1.579757 14 6 0 -2.161703 1.668693 -1.072231 15 1 0 -3.215845 1.856575 -1.147684 16 1 0 -1.547004 2.505910 -0.796753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072777 0.000000 3 H 1.073493 1.820193 0.000000 4 C 1.316179 2.100668 2.085296 0.000000 5 H 2.064519 3.041055 2.392846 1.076948 0.000000 6 C 2.531714 2.821004 3.501374 1.513488 2.189028 7 H 3.215558 3.569509 4.100138 2.124782 2.498315 8 H 3.218430 3.570831 4.103398 2.128251 2.501305 9 C 2.976454 2.666244 4.049821 2.579239 3.532174 10 H 2.930048 2.443564 3.946893 2.830915 3.824646 11 H 2.895079 2.402996 3.912483 2.807750 3.807180 12 C 4.468549 4.160265 5.541147 3.893601 4.701836 13 H 4.963602 4.753788 6.013134 4.267011 4.961558 14 C 5.387136 4.993294 6.446915 4.879387 5.680692 15 H 6.413082 6.038232 7.478190 5.831489 6.572688 16 H 5.338613 4.874183 6.351440 4.985441 5.821739 6 7 8 9 10 6 C 0.000000 7 H 1.087748 0.000000 8 H 1.086490 1.741330 0.000000 9 C 1.542765 2.159135 2.152347 0.000000 10 H 2.162844 3.052276 2.491355 1.083965 0.000000 11 H 2.156637 2.503077 3.043641 1.086181 1.754071 12 C 2.516017 2.719354 2.733938 1.509880 2.137068 13 H 2.851835 2.620556 3.164624 2.200161 3.073363 14 C 3.541159 3.894986 3.450947 2.506097 2.631935 15 H 4.417274 4.600682 4.259314 3.487261 3.702863 16 H 3.835925 4.435565 3.646808 2.763968 2.442742 11 12 13 14 15 11 H 0.000000 12 C 2.133199 0.000000 13 H 2.524543 1.076927 0.000000 14 C 3.211248 1.316062 2.072340 0.000000 15 H 4.113438 2.091762 2.415692 1.073410 0.000000 16 H 3.529213 2.092354 3.041927 1.074558 1.824779 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 2.534212 -0.733226 0.003630 2 1 0 1.951434 -1.596803 0.259470 3 1 0 3.591493 -0.891090 -0.094475 4 6 0 2.002135 0.455906 -0.183949 5 1 0 2.646310 1.279577 -0.441677 6 6 0 0.536716 0.819984 -0.080794 7 1 0 0.429358 1.606642 0.662738 8 1 0 0.214734 1.245599 -1.027177 9 6 0 -0.404209 -0.348058 0.280403 10 1 0 -0.330225 -1.121891 -0.475036 11 1 0 -0.089046 -0.776121 1.227621 12 6 0 -1.834058 0.123639 0.393412 13 1 0 -2.025228 0.842951 1.171753 14 6 0 -2.818769 -0.269645 -0.386134 15 1 0 -3.818118 0.104192 -0.268853 16 1 0 -2.666875 -0.984659 -1.173764 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5576676 1.5409350 1.4487292 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 215.3333831139 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= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003824 0.000144 -0.000230 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690963392 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000289974 0.000187601 -0.000182659 2 1 0.000066849 -0.000116602 0.000034938 3 1 -0.000051814 0.000031285 -0.000035069 4 6 -0.000397463 -0.000076762 0.000331991 5 1 -0.000006424 -0.000008771 -0.000133111 6 6 0.000193106 -0.000218476 0.000279828 7 1 -0.000045708 0.000030889 -0.000030099 8 1 -0.000023068 0.000041681 0.000055494 9 6 0.000064454 0.000314143 -0.000462736 10 1 -0.000080391 -0.000018768 -0.000002643 11 1 -0.000101772 -0.000029827 0.000090928 12 6 -0.000024757 -0.000086252 0.000065302 13 1 0.000014763 -0.000034933 -0.000114806 14 6 0.000060273 -0.000008861 0.000080768 15 1 0.000029604 -0.000037154 0.000020688 16 1 0.000012374 0.000030808 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462736 RMS 0.000146176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369060 RMS 0.000088526 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.86D-05 DEPred=-3.39D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 8.4853D-01 2.1739D-01 Trust test= 1.14D+00 RLast= 7.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00300 0.00441 0.01607 0.01669 Eigenvalues --- 0.03240 0.03301 0.03304 0.03334 0.03746 Eigenvalues --- 0.04157 0.05304 0.05497 0.08900 0.09762 Eigenvalues --- 0.12618 0.13085 0.15584 0.15989 0.16000 Eigenvalues --- 0.16000 0.16115 0.16148 0.21167 0.21988 Eigenvalues --- 0.23078 0.25703 0.27438 0.29878 0.33727 Eigenvalues --- 0.34672 0.34828 0.34948 0.35183 0.35208 Eigenvalues --- 0.35497 0.35870 0.35895 0.35992 0.37582 Eigenvalues --- 0.64379 0.66583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.45884835D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17582 -0.17582 Iteration 1 RMS(Cart)= 0.01061671 RMS(Int)= 0.00004950 Iteration 2 RMS(Cart)= 0.00007422 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 -0.00011 0.00015 -0.00037 -0.00022 2.02703 R2 2.02861 -0.00006 0.00012 -0.00029 -0.00017 2.02844 R3 2.48722 0.00037 -0.00009 0.00070 0.00061 2.48782 R4 2.03514 -0.00009 0.00017 -0.00038 -0.00021 2.03493 R5 2.86008 -0.00010 0.00008 -0.00092 -0.00085 2.85923 R6 2.05555 0.00001 0.00010 0.00001 0.00011 2.05566 R7 2.05317 0.00007 0.00009 0.00027 0.00035 2.05352 R8 2.91540 0.00032 0.00059 0.00122 0.00181 2.91721 R9 2.04840 -0.00006 0.00003 -0.00029 -0.00026 2.04813 R10 2.05258 -0.00010 -0.00002 -0.00034 -0.00036 2.05222 R11 2.85326 -0.00012 0.00026 -0.00066 -0.00040 2.85286 R12 2.03510 0.00005 0.00002 0.00004 0.00006 2.03515 R13 2.48700 -0.00004 0.00000 0.00005 0.00005 2.48705 R14 2.02845 -0.00004 0.00009 -0.00021 -0.00012 2.02833 R15 2.03062 0.00003 0.00011 0.00003 0.00014 2.03076 A1 2.02467 -0.00006 0.00034 -0.00034 0.00000 2.02467 A2 2.14321 0.00007 -0.00059 0.00049 -0.00010 2.14312 A3 2.11530 -0.00001 0.00024 -0.00014 0.00010 2.11539 A4 2.07521 -0.00006 -0.00023 -0.00015 -0.00038 2.07483 A5 2.21310 0.00008 -0.00077 0.00029 -0.00048 2.21262 A6 1.99487 -0.00002 0.00100 -0.00014 0.00086 1.99573 A7 1.89243 -0.00001 0.00106 -0.00014 0.00092 1.89336 A8 1.89843 -0.00004 0.00083 -0.00003 0.00079 1.89922 A9 2.00905 0.00016 0.00003 0.00059 0.00062 2.00967 A10 1.85757 0.00003 -0.00118 0.00028 -0.00091 1.85666 A11 1.90425 -0.00011 -0.00021 -0.00087 -0.00108 1.90317 A12 1.89629 -0.00004 -0.00062 0.00015 -0.00047 1.89582 A13 1.91315 0.00005 -0.00017 -0.00001 -0.00018 1.91297 A14 1.90242 0.00010 -0.00065 0.00094 0.00029 1.90272 A15 1.93753 -0.00025 0.00017 -0.00205 -0.00188 1.93565 A16 1.88243 0.00001 0.00076 0.00081 0.00157 1.88399 A17 1.91752 0.00006 -0.00010 -0.00001 -0.00012 1.91741 A18 1.90988 0.00004 0.00001 0.00041 0.00042 1.91030 A19 2.01625 0.00001 0.00014 0.00017 0.00031 2.01656 A20 2.17837 -0.00011 -0.00005 -0.00079 -0.00084 2.17753 A21 2.08850 0.00009 -0.00010 0.00061 0.00051 2.08900 A22 2.12681 -0.00004 0.00006 -0.00023 -0.00018 2.12664 A23 2.12615 0.00003 -0.00036 0.00008 -0.00028 2.12587 A24 2.03022 0.00001 0.00030 0.00015 0.00046 2.03067 D1 -3.13870 -0.00006 0.00067 -0.00323 -0.00255 -3.14125 D2 -0.00014 -0.00003 -0.00021 -0.00019 -0.00040 -0.00053 D3 0.00159 -0.00001 0.00043 -0.00129 -0.00086 0.00072 D4 3.14015 0.00003 -0.00046 0.00175 0.00130 3.14145 D5 2.13544 -0.00002 0.00149 0.00148 0.00298 2.13841 D6 -2.13451 -0.00001 0.00110 0.00172 0.00282 -2.13169 D7 -0.00243 0.00002 0.00094 0.00231 0.00325 0.00082 D8 -1.00906 0.00002 0.00065 0.00440 0.00505 -1.00402 D9 1.00417 0.00002 0.00025 0.00464 0.00489 1.00906 D10 3.13625 0.00005 0.00009 0.00523 0.00532 3.14157 D11 -1.04544 -0.00006 -0.00025 -0.00442 -0.00467 -1.05011 D12 1.01122 0.00004 0.00019 -0.00290 -0.00271 1.00852 D13 3.11618 0.00000 -0.00011 -0.00306 -0.00318 3.11300 D14 3.10623 -0.00008 -0.00149 -0.00399 -0.00548 3.10075 D15 -1.12029 0.00002 -0.00105 -0.00247 -0.00351 -1.12381 D16 0.98466 -0.00002 -0.00135 -0.00263 -0.00398 0.98068 D17 1.08779 -0.00003 0.00037 -0.00394 -0.00356 1.08423 D18 -3.13873 0.00006 0.00082 -0.00241 -0.00160 -3.14033 D19 -1.03377 0.00002 0.00051 -0.00257 -0.00207 -1.03584 D20 -1.09920 -0.00007 -0.00441 -0.01672 -0.02112 -1.12032 D21 2.02927 -0.00008 -0.00486 -0.01754 -0.02240 2.00687 D22 3.06498 -0.00001 -0.00424 -0.01535 -0.01959 3.04540 D23 -0.08973 -0.00002 -0.00469 -0.01617 -0.02087 -0.11059 D24 1.00134 -0.00008 -0.00510 -0.01657 -0.02168 0.97966 D25 -2.15338 -0.00009 -0.00556 -0.01740 -0.02296 -2.17633 D26 -3.13163 0.00003 0.00072 0.00138 0.00210 -3.12953 D27 0.01255 0.00001 0.00124 0.00061 0.00185 0.01440 D28 -0.00367 0.00002 0.00025 0.00052 0.00077 -0.00290 D29 3.14052 0.00000 0.00077 -0.00025 0.00052 3.14103 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.042680 0.001800 NO RMS Displacement 0.010630 0.001200 NO Predicted change in Energy=-5.564098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541504 -0.925930 -0.648479 2 1 0 2.453068 -0.211240 -1.443462 3 1 0 3.529995 -1.298804 -0.458628 4 6 0 1.510759 -1.333257 0.062029 5 1 0 1.671715 -2.053317 0.846367 6 6 0 0.071498 -0.894046 -0.095793 7 1 0 -0.539438 -1.774774 -0.281264 8 1 0 -0.272486 -0.475317 0.846124 9 6 0 -0.180217 0.138474 -1.215446 10 1 0 0.393083 1.036688 -1.017413 11 1 0 0.160275 -0.274230 -2.160492 12 6 0 -1.647786 0.478261 -1.314857 13 1 0 -2.294032 -0.333959 -1.602089 14 6 0 -2.162375 1.663265 -1.063751 15 1 0 -3.216599 1.850415 -1.138965 16 1 0 -1.549402 2.497073 -0.774167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072661 0.000000 3 H 1.073403 1.820018 0.000000 4 C 1.316500 2.100803 2.085566 0.000000 5 H 2.064486 3.040901 2.392804 1.076838 0.000000 6 C 2.531286 2.820340 3.500955 1.513039 2.189125 7 H 3.216767 3.570776 4.101012 2.125111 2.497666 8 H 3.217986 3.569397 4.103581 2.128575 2.503997 9 C 2.976940 2.666173 4.050212 2.580182 3.533366 10 H 2.933205 2.445891 3.950568 2.833908 3.828408 11 H 2.895021 2.403123 3.911664 2.808015 3.806679 12 C 4.468329 4.160404 5.540804 3.892791 4.700943 13 H 4.964092 4.751335 6.013130 4.271338 4.967724 14 C 5.385430 4.996025 6.445395 4.872211 5.671136 15 H 6.411273 6.040552 7.476428 5.824609 6.563252 16 H 5.335565 4.878799 6.348900 4.973454 5.805840 6 7 8 9 10 6 C 0.000000 7 H 1.087808 0.000000 8 H 1.086677 1.740935 0.000000 9 C 1.543724 2.159226 2.152981 0.000000 10 H 2.163454 3.052185 2.490364 1.083826 0.000000 11 H 2.157554 2.504542 3.044250 1.085989 1.754804 12 C 2.515011 2.715311 2.733240 1.509668 2.136694 13 H 2.859783 2.626619 3.178109 2.200205 3.072639 14 C 3.530860 3.881536 3.434070 2.505384 2.631561 15 H 4.408158 4.587465 4.244692 3.486576 3.702260 16 H 3.819319 4.417201 3.618143 2.762677 2.442364 11 12 13 14 15 11 H 0.000000 12 C 2.133173 0.000000 13 H 2.517738 1.076957 0.000000 14 C 3.217364 1.316089 2.072689 0.000000 15 H 4.118363 2.091631 2.416009 1.073345 0.000000 16 H 3.539070 2.092278 3.042149 1.074631 1.825045 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 2.536024 -0.728293 -0.001758 2 1 0 1.956445 -1.595269 0.249322 3 1 0 3.593930 -0.881518 -0.099491 4 6 0 1.999431 0.460221 -0.182515 5 1 0 2.641073 1.287835 -0.433376 6 6 0 0.532945 0.817470 -0.077252 7 1 0 0.421695 1.601479 0.668589 8 1 0 0.207604 1.244818 -1.021918 9 6 0 -0.403888 -0.355810 0.281690 10 1 0 -0.330885 -1.125079 -0.478293 11 1 0 -0.085094 -0.787071 1.226018 12 6 0 -1.833796 0.113574 0.400604 13 1 0 -2.028052 0.813861 1.195399 14 6 0 -2.814667 -0.259775 -0.393495 15 1 0 -3.814093 0.112550 -0.272702 16 1 0 -2.658913 -0.955936 -1.197194 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5524975 1.5418321 1.4513666 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 215.3638717264 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004893 0.000036 -0.000443 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690969700 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 -0.000072793 -0.000042071 0.000011209 2 1 0.000062447 0.000003953 0.000025621 3 1 0.000007534 0.000026846 0.000014299 4 6 0.000089624 -0.000037776 -0.000133852 5 1 -0.000039158 0.000034634 0.000018913 6 6 -0.000221455 -0.000014141 0.000114189 7 1 0.000087658 -0.000015218 -0.000026319 8 1 0.000070463 0.000047941 -0.000067167 9 6 0.000023930 -0.000023504 0.000024052 10 1 0.000047692 -0.000004163 -0.000052413 11 1 0.000017336 0.000015997 0.000065595 12 6 -0.000094544 0.000046911 -0.000015100 13 1 0.000013522 0.000002985 -0.000018111 14 6 0.000061729 -0.000082385 0.000045094 15 1 -0.000007681 0.000026597 0.000016139 16 1 -0.000046303 0.000013393 -0.000022150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221455 RMS 0.000058779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149491 RMS 0.000041283 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 1 2 3 4 5 DE= -6.31D-06 DEPred=-5.56D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 8.4853D-01 1.6491D-01 Trust test= 1.13D+00 RLast= 5.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00234 0.00441 0.01601 0.01731 Eigenvalues --- 0.03225 0.03302 0.03311 0.03389 0.03755 Eigenvalues --- 0.04208 0.05402 0.05907 0.08903 0.09860 Eigenvalues --- 0.12609 0.13189 0.15949 0.16000 0.16000 Eigenvalues --- 0.16034 0.16125 0.16399 0.21293 0.21995 Eigenvalues --- 0.22950 0.25617 0.27880 0.29897 0.33757 Eigenvalues --- 0.34673 0.34836 0.34938 0.35209 0.35465 Eigenvalues --- 0.35479 0.35869 0.35887 0.36037 0.37292 Eigenvalues --- 0.64502 0.66337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.00514225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14530 -0.13713 -0.00818 Iteration 1 RMS(Cart)= 0.00401783 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02703 -0.00002 -0.00002 -0.00002 -0.00005 2.02699 R2 2.02844 0.00000 -0.00002 0.00002 0.00000 2.02844 R3 2.48782 -0.00003 0.00008 -0.00010 -0.00002 2.48781 R4 2.03493 -0.00002 -0.00002 -0.00002 -0.00004 2.03489 R5 2.85923 0.00004 -0.00012 0.00005 -0.00007 2.85916 R6 2.05566 -0.00003 0.00002 -0.00009 -0.00007 2.05559 R7 2.05352 -0.00006 0.00006 -0.00018 -0.00013 2.05339 R8 2.91721 -0.00004 0.00029 -0.00012 0.00017 2.91738 R9 2.04813 0.00001 -0.00004 0.00003 0.00000 2.04813 R10 2.05222 -0.00006 -0.00005 -0.00017 -0.00023 2.05199 R11 2.85286 0.00007 -0.00005 0.00031 0.00026 2.85312 R12 2.03515 -0.00001 0.00001 -0.00004 -0.00003 2.03512 R13 2.48705 -0.00003 0.00001 -0.00004 -0.00003 2.48702 R14 2.02833 0.00001 -0.00001 0.00004 0.00003 2.02835 R15 2.03076 -0.00002 0.00003 -0.00007 -0.00004 2.03072 A1 2.02467 -0.00004 0.00002 -0.00020 -0.00019 2.02449 A2 2.14312 0.00007 -0.00004 0.00037 0.00033 2.14345 A3 2.11539 -0.00003 0.00003 -0.00017 -0.00014 2.11525 A4 2.07483 -0.00003 -0.00007 -0.00002 -0.00009 2.07474 A5 2.21262 0.00015 -0.00011 0.00055 0.00045 2.21307 A6 1.99573 -0.00012 0.00017 -0.00053 -0.00036 1.99538 A7 1.89336 -0.00007 0.00018 -0.00042 -0.00024 1.89312 A8 1.89922 -0.00002 0.00015 -0.00018 -0.00003 1.89920 A9 2.00967 0.00008 0.00009 0.00011 0.00020 2.00987 A10 1.85666 0.00006 -0.00019 0.00073 0.00054 1.85720 A11 1.90317 0.00001 -0.00017 0.00028 0.00011 1.90328 A12 1.89582 -0.00006 -0.00010 -0.00046 -0.00056 1.89527 A13 1.91297 0.00003 -0.00003 0.00015 0.00011 1.91308 A14 1.90272 0.00001 0.00001 -0.00025 -0.00024 1.90248 A15 1.93565 -0.00009 -0.00027 -0.00039 -0.00065 1.93500 A16 1.88399 -0.00004 0.00026 -0.00036 -0.00010 1.88390 A17 1.91741 0.00004 -0.00002 0.00046 0.00044 1.91785 A18 1.91030 0.00005 0.00006 0.00039 0.00045 1.91075 A19 2.01656 -0.00002 0.00005 -0.00009 -0.00004 2.01652 A20 2.17753 0.00003 -0.00012 0.00011 -0.00001 2.17752 A21 2.08900 0.00000 0.00007 -0.00004 0.00003 2.08904 A22 2.12664 0.00001 -0.00002 0.00009 0.00007 2.12671 A23 2.12587 0.00004 -0.00006 0.00019 0.00013 2.12601 A24 2.03067 -0.00005 0.00008 -0.00028 -0.00020 2.03047 D1 -3.14125 0.00004 -0.00034 0.00210 0.00176 -3.13949 D2 -0.00053 0.00001 -0.00007 -0.00028 -0.00035 -0.00088 D3 0.00072 -0.00001 -0.00011 0.00029 0.00018 0.00091 D4 3.14145 -0.00004 0.00017 -0.00209 -0.00192 3.13952 D5 2.13841 0.00002 0.00050 0.00263 0.00313 2.14155 D6 -2.13169 0.00004 0.00046 0.00317 0.00363 -2.12806 D7 0.00082 0.00001 0.00052 0.00251 0.00303 0.00384 D8 -1.00402 -0.00001 0.00076 0.00034 0.00111 -1.00291 D9 1.00906 0.00001 0.00072 0.00089 0.00161 1.01067 D10 3.14157 -0.00003 0.00078 0.00022 0.00100 -3.14061 D11 -1.05011 0.00001 -0.00069 0.00147 0.00078 -1.04933 D12 1.00852 -0.00001 -0.00038 0.00097 0.00058 1.00910 D13 3.11300 0.00000 -0.00047 0.00104 0.00058 3.11358 D14 3.10075 0.00004 -0.00087 0.00172 0.00086 3.10161 D15 -1.12381 0.00001 -0.00056 0.00122 0.00066 -1.12315 D16 0.98068 0.00002 -0.00064 0.00130 0.00066 0.98133 D17 1.08423 0.00000 -0.00050 0.00096 0.00046 1.08469 D18 -3.14033 -0.00003 -0.00019 0.00045 0.00026 -3.14007 D19 -1.03584 -0.00002 -0.00028 0.00053 0.00025 -1.03559 D20 -1.12032 0.00000 -0.00327 -0.00388 -0.00715 -1.12748 D21 2.00687 -0.00001 -0.00348 -0.00502 -0.00850 1.99837 D22 3.04540 -0.00001 -0.00304 -0.00412 -0.00716 3.03824 D23 -0.11059 -0.00002 -0.00325 -0.00526 -0.00851 -0.11910 D24 0.97966 -0.00002 -0.00339 -0.00419 -0.00757 0.97209 D25 -2.17633 -0.00003 -0.00359 -0.00533 -0.00892 -2.18526 D26 -3.12953 0.00002 0.00034 0.00096 0.00130 -3.12824 D27 0.01440 0.00002 0.00033 0.00130 0.00162 0.01602 D28 -0.00290 0.00000 0.00012 -0.00023 -0.00010 -0.00300 D29 3.14103 0.00001 0.00011 0.00011 0.00022 3.14125 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.014107 0.001800 NO RMS Displacement 0.004018 0.001200 NO Predicted change in Energy=-8.381927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541819 -0.926065 -0.647479 2 1 0 2.455101 -0.211435 -1.442673 3 1 0 3.530005 -1.298645 -0.455477 4 6 0 1.510028 -1.332569 0.061966 5 1 0 1.669970 -2.051413 0.847595 6 6 0 0.071175 -0.892439 -0.096657 7 1 0 -0.540419 -1.773214 -0.279520 8 1 0 -0.271942 -0.470367 0.844005 9 6 0 -0.180170 0.137414 -1.218969 10 1 0 0.394496 1.035429 -1.024023 11 1 0 0.159105 -0.278438 -2.162934 12 6 0 -1.647729 0.478141 -1.317420 13 1 0 -2.294099 -0.332627 -1.608388 14 6 0 -2.162180 1.661824 -1.059965 15 1 0 -3.216446 1.849428 -1.133646 16 1 0 -1.549153 2.494278 -0.766702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072636 0.000000 3 H 1.073402 1.819889 0.000000 4 C 1.316492 2.100962 2.085475 0.000000 5 H 2.064406 3.040933 2.392569 1.076816 0.000000 6 C 2.531525 2.821104 3.501037 1.513001 2.188831 7 H 3.217646 3.572844 4.101771 2.124879 2.496719 8 H 3.217055 3.568292 4.102377 2.128473 2.504146 9 C 2.977719 2.667657 4.050997 2.580390 3.533366 10 H 2.932616 2.444592 3.950007 2.833936 3.828627 11 H 2.897128 2.407252 3.913974 2.808266 3.806500 12 C 4.469109 4.162261 5.541556 3.892660 4.700327 13 H 4.966047 4.753636 6.015196 4.273330 4.969903 14 C 5.384694 4.997485 6.444436 4.869315 5.666771 15 H 6.410720 6.042276 7.475618 5.821867 6.558883 16 H 5.333762 4.879741 6.346729 4.968906 5.799312 6 7 8 9 10 6 C 0.000000 7 H 1.087773 0.000000 8 H 1.086610 1.741206 0.000000 9 C 1.543812 2.159362 2.152599 0.000000 10 H 2.163613 3.052347 2.490199 1.083824 0.000000 11 H 2.157366 2.504184 3.043735 1.085868 1.754643 12 C 2.514634 2.715138 2.732072 1.509807 2.137133 13 H 2.862384 2.629939 3.181560 2.200292 3.072719 14 C 3.527052 3.877975 3.427001 2.505489 2.632539 15 H 4.404728 4.584123 4.238237 3.486724 3.703176 16 H 3.813696 4.412072 3.607598 2.762873 2.443814 11 12 13 14 15 11 H 0.000000 12 C 2.133531 0.000000 13 H 2.515685 1.076941 0.000000 14 C 3.220174 1.316073 2.072680 0.000000 15 H 4.120873 2.091667 2.416085 1.073359 0.000000 16 H 3.543383 2.092323 3.042165 1.074610 1.824923 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 2.536942 -0.726545 -0.003799 2 1 0 1.959187 -1.595178 0.245646 3 1 0 3.594921 -0.877941 -0.103555 4 6 0 1.998320 0.461432 -0.181979 5 1 0 2.638377 1.290223 -0.432908 6 6 0 0.531397 0.816559 -0.076172 7 1 0 0.419664 1.601040 0.669049 8 1 0 0.204778 1.242072 -1.021148 9 6 0 -0.403774 -0.357713 0.284238 10 1 0 -0.329659 -1.127917 -0.474687 11 1 0 -0.084125 -0.787189 1.228953 12 6 0 -1.834193 0.110716 0.402525 13 1 0 -2.030372 0.806548 1.200731 14 6 0 -2.812862 -0.257351 -0.396714 15 1 0 -3.812450 0.114881 -0.276855 16 1 0 -2.655304 -0.949120 -1.203819 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5454677 1.5420705 1.4522561 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 215.3704595925 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001023 0.000036 -0.000199 Ang= -0.12 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) = -231.690970451 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000045803 0.000013259 0.000069514 2 1 0.000009157 -0.000020521 -0.000026848 3 1 0.000005077 -0.000016614 -0.000018546 4 6 0.000119003 0.000082355 -0.000011976 5 1 -0.000027032 -0.000035078 -0.000013204 6 6 -0.000164537 0.000008373 0.000007688 7 1 0.000028404 0.000013560 -0.000008102 8 1 0.000047995 -0.000009442 -0.000005373 9 6 -0.000012730 -0.000070861 0.000033312 10 1 0.000000807 0.000009459 -0.000012520 11 1 0.000020901 0.000020320 -0.000018293 12 6 -0.000009155 0.000025602 0.000014973 13 1 0.000010705 -0.000002595 -0.000006301 14 6 0.000037670 -0.000041605 -0.000008031 15 1 -0.000003037 0.000011631 0.000006470 16 1 -0.000017426 0.000012154 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164537 RMS 0.000039683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050524 RMS 0.000017683 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 1 2 3 4 5 6 DE= -7.51D-07 DEPred=-8.38D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00184 0.00255 0.00440 0.01597 0.01910 Eigenvalues --- 0.03199 0.03302 0.03321 0.03663 0.03807 Eigenvalues --- 0.04274 0.05411 0.05693 0.09010 0.09854 Eigenvalues --- 0.12607 0.13394 0.15624 0.15994 0.16000 Eigenvalues --- 0.16042 0.16085 0.16230 0.21311 0.22045 Eigenvalues --- 0.22200 0.25528 0.27929 0.30091 0.33880 Eigenvalues --- 0.34682 0.34853 0.34951 0.35171 0.35332 Eigenvalues --- 0.35510 0.35869 0.35901 0.36015 0.37275 Eigenvalues --- 0.64413 0.66989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.96503005D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88950 0.18602 -0.11154 0.03603 Iteration 1 RMS(Cart)= 0.00097278 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02699 0.00001 -0.00004 0.00006 0.00002 2.02701 R2 2.02844 0.00001 -0.00004 0.00007 0.00003 2.02847 R3 2.48781 -0.00005 0.00007 -0.00015 -0.00009 2.48772 R4 2.03489 0.00001 -0.00005 0.00008 0.00004 2.03492 R5 2.85916 0.00005 -0.00007 0.00027 0.00020 2.85936 R6 2.05559 -0.00003 0.00000 -0.00007 -0.00007 2.05552 R7 2.05339 -0.00002 0.00002 -0.00011 -0.00008 2.05331 R8 2.91738 -0.00003 0.00000 -0.00012 -0.00012 2.91726 R9 2.04813 0.00001 -0.00003 0.00006 0.00003 2.04816 R10 2.05199 0.00001 0.00000 0.00002 0.00002 2.05202 R11 2.85312 -0.00002 -0.00011 0.00012 0.00001 2.85313 R12 2.03512 0.00000 0.00000 -0.00001 0.00000 2.03512 R13 2.48702 -0.00002 0.00001 -0.00005 -0.00004 2.48697 R14 2.02835 0.00000 -0.00003 0.00006 0.00003 2.02838 R15 2.03072 0.00000 -0.00001 0.00000 0.00000 2.03071 A1 2.02449 -0.00001 -0.00005 -0.00005 -0.00010 2.02439 A2 2.14345 0.00002 0.00008 0.00004 0.00012 2.14356 A3 2.11525 0.00000 -0.00003 0.00001 -0.00002 2.11523 A4 2.07474 0.00000 0.00003 0.00000 0.00003 2.07477 A5 2.21307 0.00004 0.00007 0.00015 0.00022 2.21329 A6 1.99538 -0.00004 -0.00010 -0.00015 -0.00025 1.99513 A7 1.89312 0.00000 -0.00012 0.00001 -0.00011 1.89301 A8 1.89920 -0.00002 -0.00011 -0.00010 -0.00021 1.89899 A9 2.00987 -0.00002 0.00002 -0.00011 -0.00009 2.00978 A10 1.85720 0.00001 0.00011 0.00014 0.00026 1.85746 A11 1.90328 0.00000 -0.00005 0.00011 0.00006 1.90334 A12 1.89527 0.00003 0.00015 -0.00004 0.00012 1.89538 A13 1.91308 0.00001 0.00001 0.00004 0.00005 1.91312 A14 1.90248 0.00002 0.00018 -0.00009 0.00009 1.90257 A15 1.93500 -0.00001 -0.00010 0.00011 0.00001 1.93500 A16 1.88390 -0.00001 -0.00003 -0.00017 -0.00020 1.88370 A17 1.91785 0.00000 -0.00004 0.00001 -0.00003 1.91782 A18 1.91075 0.00000 -0.00002 0.00009 0.00007 1.91082 A19 2.01652 -0.00001 0.00000 -0.00009 -0.00009 2.01644 A20 2.17752 0.00000 -0.00005 0.00011 0.00006 2.17758 A21 2.08904 0.00001 0.00006 -0.00002 0.00003 2.08907 A22 2.12671 0.00000 -0.00003 0.00006 0.00003 2.12673 A23 2.12601 0.00002 0.00004 0.00009 0.00013 2.12614 A24 2.03047 -0.00002 -0.00001 -0.00015 -0.00016 2.03031 D1 -3.13949 -0.00004 -0.00053 -0.00054 -0.00106 -3.14056 D2 -0.00088 -0.00001 0.00005 -0.00011 -0.00006 -0.00094 D3 0.00091 0.00001 -0.00017 0.00010 -0.00007 0.00084 D4 3.13952 0.00003 0.00040 0.00053 0.00093 3.14046 D5 2.14155 -0.00001 -0.00043 0.00016 -0.00027 2.14128 D6 -2.12806 -0.00001 -0.00041 0.00028 -0.00013 -2.12819 D7 0.00384 -0.00001 -0.00028 0.00008 -0.00020 0.00365 D8 -1.00291 0.00001 0.00013 0.00057 0.00070 -1.00221 D9 1.01067 0.00001 0.00014 0.00069 0.00083 1.01150 D10 -3.14061 0.00002 0.00027 0.00049 0.00077 -3.13984 D11 -1.04933 0.00000 -0.00039 -0.00066 -0.00105 -1.05038 D12 1.00910 0.00000 -0.00031 -0.00090 -0.00121 1.00789 D13 3.11358 0.00000 -0.00028 -0.00078 -0.00106 3.11252 D14 3.10161 0.00001 -0.00020 -0.00069 -0.00089 3.10072 D15 -1.12315 0.00001 -0.00012 -0.00092 -0.00105 -1.12419 D16 0.98133 0.00001 -0.00010 -0.00080 -0.00089 0.98044 D17 1.08469 -0.00002 -0.00040 -0.00090 -0.00129 1.08339 D18 -3.14007 -0.00002 -0.00032 -0.00113 -0.00145 -3.14152 D19 -1.03559 -0.00001 -0.00029 -0.00101 -0.00130 -1.03688 D20 -1.12748 -0.00001 0.00010 -0.00063 -0.00053 -1.12801 D21 1.99837 0.00000 0.00024 -0.00079 -0.00054 1.99782 D22 3.03824 -0.00001 0.00018 -0.00076 -0.00058 3.03766 D23 -0.11910 -0.00001 0.00033 -0.00092 -0.00059 -0.11969 D24 0.97209 0.00001 0.00025 -0.00061 -0.00036 0.97172 D25 -2.18526 0.00001 0.00039 -0.00077 -0.00038 -2.18563 D26 -3.12824 0.00000 -0.00013 0.00024 0.00011 -3.12812 D27 0.01602 0.00000 -0.00029 0.00049 0.00019 0.01621 D28 -0.00300 0.00000 0.00002 0.00008 0.00010 -0.00290 D29 3.14125 0.00000 -0.00014 0.00032 0.00018 3.14143 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003075 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-1.231615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541916 -0.926629 -0.647700 2 1 0 2.455512 -0.212298 -1.443210 3 1 0 3.529831 -1.300272 -0.456280 4 6 0 1.510096 -1.332347 0.062067 5 1 0 1.669663 -2.051687 0.847345 6 6 0 0.071238 -0.891746 -0.096213 7 1 0 -0.540564 -1.772383 -0.278815 8 1 0 -0.271229 -0.469409 0.844517 9 6 0 -0.179958 0.137969 -1.218597 10 1 0 0.394262 1.036238 -1.023417 11 1 0 0.160045 -0.277609 -2.162433 12 6 0 -1.647604 0.478139 -1.317759 13 1 0 -2.293385 -0.332803 -1.609540 14 6 0 -2.162763 1.661425 -1.060011 15 1 0 -3.217091 1.848574 -1.134146 16 1 0 -1.550407 2.494139 -0.766094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073418 1.819857 0.000000 4 C 1.316446 2.100995 2.085436 0.000000 5 H 2.064398 3.040979 2.392549 1.076835 0.000000 6 C 2.531720 2.821492 3.501202 1.513108 2.188773 7 H 3.217618 3.572975 4.101525 2.124863 2.496267 8 H 3.217072 3.568602 4.102496 2.128382 2.504131 9 C 2.977901 2.668115 4.051197 2.580351 3.533243 10 H 2.933672 2.446185 3.951293 2.834353 3.829057 11 H 2.896369 2.406390 3.913088 2.807759 3.805924 12 C 4.469277 4.162692 5.541726 3.892666 4.700208 13 H 4.965673 4.753337 6.014637 4.273152 4.969567 14 C 5.385353 4.998613 6.445290 4.869458 5.666806 15 H 6.411283 6.043272 7.476342 5.821982 6.558864 16 H 5.335052 4.881667 6.348414 4.969358 5.799704 6 7 8 9 10 6 C 0.000000 7 H 1.087734 0.000000 8 H 1.086565 1.741309 0.000000 9 C 1.543748 2.159322 2.152597 0.000000 10 H 2.163602 3.052324 2.489785 1.083840 0.000000 11 H 2.157387 2.504639 3.043770 1.085880 1.754539 12 C 2.514593 2.714736 2.732707 1.509813 2.137131 13 H 2.862520 2.629753 3.182793 2.200236 3.072663 14 C 3.526804 3.877219 3.427182 2.505510 2.632598 15 H 4.404516 4.583308 4.238661 3.486758 3.703244 16 H 3.813488 4.411398 3.607351 2.763046 2.444060 11 12 13 14 15 11 H 0.000000 12 C 2.133595 0.000000 13 H 2.515563 1.076939 0.000000 14 C 3.220345 1.316049 2.072676 0.000000 15 H 4.121053 2.091672 2.416120 1.073373 0.000000 16 H 3.543727 2.092376 3.042206 1.074607 1.824843 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 2.537323 -0.726206 -0.003980 2 1 0 1.959968 -1.595251 0.245004 3 1 0 3.595503 -0.876948 -0.102772 4 6 0 1.998284 0.461598 -0.181708 5 1 0 2.638163 1.290981 -0.431213 6 6 0 0.531169 0.816439 -0.076090 7 1 0 0.419205 1.600355 0.669635 8 1 0 0.204953 1.242385 -1.020959 9 6 0 -0.403760 -0.358254 0.283303 10 1 0 -0.330075 -1.127527 -0.476630 11 1 0 -0.083580 -0.789106 1.227224 12 6 0 -1.834129 0.110000 0.402958 13 1 0 -2.029901 0.804408 1.202501 14 6 0 -2.813131 -0.256558 -0.396526 15 1 0 -3.812647 0.115584 -0.275664 16 1 0 -2.656124 -0.946998 -1.204871 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5501747 1.5418787 1.4521343 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 215.3685514386 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: "\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti4 optimisation\anti4 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000439 -0.000017 -0.000019 Ang= -0.05 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) = -231.690970559 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000003498 -0.000009268 -0.000008399 2 1 0.000001853 0.000005467 0.000003947 3 1 -0.000000711 0.000007829 0.000002401 4 6 0.000013673 -0.000012750 -0.000007907 5 1 -0.000005554 0.000003413 0.000004660 6 6 -0.000032677 0.000022558 -0.000000831 7 1 0.000011745 0.000000483 0.000001542 8 1 0.000002796 -0.000004689 0.000006233 9 6 -0.000003414 -0.000015433 0.000005216 10 1 0.000000886 0.000001191 -0.000000594 11 1 -0.000002367 0.000005533 -0.000009204 12 6 0.000009804 -0.000003999 0.000004655 13 1 0.000001685 -0.000001149 0.000001495 14 6 0.000004396 -0.000001670 -0.000008816 15 1 0.000002835 0.000000940 0.000001461 16 1 -0.000001452 0.000001544 0.000004141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032677 RMS 0.000008192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017955 RMS 0.000004911 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 1 2 3 4 5 6 7 DE= -1.08D-07 DEPred=-1.23D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 4.22D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00209 0.00261 0.00436 0.01607 0.01997 Eigenvalues --- 0.03220 0.03303 0.03339 0.03772 0.04159 Eigenvalues --- 0.04411 0.05336 0.05408 0.08845 0.09638 Eigenvalues --- 0.12640 0.13378 0.15127 0.15992 0.16006 Eigenvalues --- 0.16050 0.16110 0.16192 0.21252 0.21789 Eigenvalues --- 0.22151 0.25926 0.27593 0.30081 0.33864 Eigenvalues --- 0.34641 0.34728 0.34951 0.35200 0.35395 Eigenvalues --- 0.35517 0.35872 0.35928 0.36044 0.37374 Eigenvalues --- 0.64243 0.67011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.71141832D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84853 0.15599 -0.01002 -0.00522 0.01072 Iteration 1 RMS(Cart)= 0.00039858 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02701 0.00000 -0.00001 0.00001 0.00000 2.02701 R2 2.02847 0.00000 -0.00001 0.00001 0.00000 2.02846 R3 2.48772 0.00000 0.00002 -0.00002 -0.00001 2.48772 R4 2.03492 0.00000 -0.00001 0.00002 0.00000 2.03493 R5 2.85936 0.00001 -0.00003 0.00008 0.00005 2.85940 R6 2.05552 -0.00001 0.00000 -0.00003 -0.00002 2.05550 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.91726 -0.00001 -0.00003 -0.00002 -0.00005 2.91722 R9 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R10 2.05202 0.00001 0.00000 0.00002 0.00002 2.05203 R11 2.85313 -0.00002 -0.00001 -0.00004 -0.00006 2.85308 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48697 0.00000 0.00001 -0.00001 -0.00001 2.48697 R14 2.02838 0.00000 -0.00001 0.00000 0.00000 2.02838 R15 2.03071 0.00000 -0.00001 0.00001 0.00000 2.03072 A1 2.02439 0.00000 -0.00001 -0.00001 -0.00002 2.02437 A2 2.14356 0.00000 0.00002 -0.00002 0.00000 2.14357 A3 2.11523 0.00000 -0.00001 0.00003 0.00002 2.11525 A4 2.07477 0.00001 0.00001 0.00003 0.00005 2.07482 A5 2.21329 -0.00001 0.00002 -0.00002 -0.00001 2.21328 A6 1.99513 0.00000 -0.00003 -0.00001 -0.00004 1.99509 A7 1.89301 0.00000 -0.00005 -0.00001 -0.00007 1.89295 A8 1.89899 0.00000 -0.00002 -0.00001 -0.00004 1.89895 A9 2.00978 -0.00001 0.00001 -0.00007 -0.00006 2.00972 A10 1.85746 0.00000 0.00004 -0.00001 0.00003 1.85749 A11 1.90334 0.00001 0.00001 0.00002 0.00003 1.90337 A12 1.89538 0.00001 0.00002 0.00009 0.00011 1.89549 A13 1.91312 0.00000 0.00000 -0.00001 -0.00001 1.91312 A14 1.90257 0.00001 0.00002 0.00007 0.00009 1.90266 A15 1.93500 0.00000 0.00000 0.00002 0.00002 1.93502 A16 1.88370 0.00000 -0.00003 -0.00001 -0.00003 1.88367 A17 1.91782 0.00000 0.00001 -0.00006 -0.00004 1.91778 A18 1.91082 0.00000 -0.00001 -0.00002 -0.00003 1.91079 A19 2.01644 0.00000 0.00000 -0.00001 -0.00001 2.01643 A20 2.17758 -0.00001 0.00000 -0.00001 -0.00001 2.17756 A21 2.08907 0.00000 0.00000 0.00002 0.00002 2.08909 A22 2.12673 0.00000 -0.00001 0.00001 0.00000 2.12674 A23 2.12614 0.00000 0.00000 0.00002 0.00002 2.12616 A24 2.03031 0.00000 0.00000 -0.00003 -0.00003 2.03029 D1 -3.14056 0.00001 0.00014 0.00002 0.00016 -3.14039 D2 -0.00094 0.00000 0.00002 0.00001 0.00003 -0.00091 D3 0.00084 0.00000 -0.00001 -0.00003 -0.00004 0.00079 D4 3.14046 -0.00001 -0.00013 -0.00005 -0.00018 3.14028 D5 2.14128 0.00000 -0.00005 0.00025 0.00019 2.14147 D6 -2.12819 0.00000 -0.00005 0.00022 0.00018 -2.12801 D7 0.00365 0.00001 -0.00003 0.00028 0.00025 0.00389 D8 -1.00221 0.00000 -0.00017 0.00023 0.00007 -1.00214 D9 1.01150 0.00000 -0.00016 0.00021 0.00005 1.01155 D10 -3.13984 0.00000 -0.00015 0.00027 0.00012 -3.13972 D11 -1.05038 0.00000 0.00020 0.00012 0.00033 -1.05005 D12 1.00789 0.00000 0.00019 0.00015 0.00034 1.00823 D13 3.11252 0.00000 0.00019 0.00019 0.00037 3.11290 D14 3.10072 0.00000 0.00026 0.00017 0.00043 3.10115 D15 -1.12419 0.00001 0.00024 0.00020 0.00044 -1.12375 D16 0.98044 0.00001 0.00024 0.00023 0.00048 0.98092 D17 1.08339 0.00000 0.00019 0.00012 0.00032 1.08371 D18 -3.14152 0.00000 0.00018 0.00015 0.00033 -3.14119 D19 -1.03688 0.00000 0.00018 0.00019 0.00037 -1.03652 D20 -1.12801 0.00000 0.00043 -0.00019 0.00025 -1.12776 D21 1.99782 0.00000 0.00046 -0.00014 0.00032 1.99814 D22 3.03766 0.00000 0.00042 -0.00015 0.00027 3.03793 D23 -0.11969 0.00000 0.00045 -0.00011 0.00034 -0.11935 D24 0.97172 0.00000 0.00045 -0.00010 0.00035 0.97208 D25 -2.18563 0.00001 0.00048 -0.00006 0.00043 -2.18520 D26 -3.12812 0.00000 -0.00007 0.00004 -0.00003 -3.12815 D27 0.01621 0.00000 -0.00011 -0.00002 -0.00013 0.01608 D28 -0.00290 0.00000 -0.00003 0.00008 0.00004 -0.00286 D29 3.14143 0.00000 -0.00008 0.00002 -0.00006 3.14138 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.024078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0726 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0838 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -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) 115.989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8171 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1939 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.812 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3124 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4615 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.8041 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.1517 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4245 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0535 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5975 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.614 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0092 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8676 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.928 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8831 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4818 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5333 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7659 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6947 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8528 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8188 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3282 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9406 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0537 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.048 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9349 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.6863 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.9363 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.2089 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.4224 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.955 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8997 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -60.1824 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.7481 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3345 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.658 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.4115 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.175 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0739 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9956 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.4091 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6302 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4669 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.0451 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.8579 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 55.6755 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.2274 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2283 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.9287 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1663 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541916 -0.926629 -0.647700 2 1 0 2.455512 -0.212298 -1.443210 3 1 0 3.529831 -1.300272 -0.456280 4 6 0 1.510096 -1.332347 0.062067 5 1 0 1.669663 -2.051687 0.847345 6 6 0 0.071238 -0.891746 -0.096213 7 1 0 -0.540564 -1.772383 -0.278815 8 1 0 -0.271229 -0.469409 0.844517 9 6 0 -0.179958 0.137969 -1.218597 10 1 0 0.394262 1.036238 -1.023417 11 1 0 0.160045 -0.277609 -2.162433 12 6 0 -1.647604 0.478139 -1.317759 13 1 0 -2.293385 -0.332803 -1.609540 14 6 0 -2.162763 1.661425 -1.060011 15 1 0 -3.217091 1.848574 -1.134146 16 1 0 -1.550407 2.494139 -0.766094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073418 1.819857 0.000000 4 C 1.316446 2.100995 2.085436 0.000000 5 H 2.064398 3.040979 2.392549 1.076835 0.000000 6 C 2.531720 2.821492 3.501202 1.513108 2.188773 7 H 3.217618 3.572975 4.101525 2.124863 2.496267 8 H 3.217072 3.568602 4.102496 2.128382 2.504131 9 C 2.977901 2.668115 4.051197 2.580351 3.533243 10 H 2.933672 2.446185 3.951293 2.834353 3.829057 11 H 2.896369 2.406390 3.913088 2.807759 3.805924 12 C 4.469277 4.162692 5.541726 3.892666 4.700208 13 H 4.965673 4.753337 6.014637 4.273152 4.969567 14 C 5.385353 4.998613 6.445290 4.869458 5.666806 15 H 6.411283 6.043272 7.476342 5.821982 6.558864 16 H 5.335052 4.881667 6.348414 4.969358 5.799704 6 7 8 9 10 6 C 0.000000 7 H 1.087734 0.000000 8 H 1.086565 1.741309 0.000000 9 C 1.543748 2.159322 2.152597 0.000000 10 H 2.163602 3.052324 2.489785 1.083840 0.000000 11 H 2.157387 2.504639 3.043770 1.085880 1.754539 12 C 2.514593 2.714736 2.732707 1.509813 2.137131 13 H 2.862520 2.629753 3.182793 2.200236 3.072663 14 C 3.526804 3.877219 3.427182 2.505510 2.632598 15 H 4.404516 4.583308 4.238661 3.486758 3.703244 16 H 3.813488 4.411398 3.607351 2.763046 2.444060 11 12 13 14 15 11 H 0.000000 12 C 2.133595 0.000000 13 H 2.515563 1.076939 0.000000 14 C 3.220345 1.316049 2.072676 0.000000 15 H 4.121053 2.091672 2.416120 1.073373 0.000000 16 H 3.543727 2.092376 3.042206 1.074607 1.824843 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 2.537323 -0.726206 -0.003980 2 1 0 1.959968 -1.595251 0.245004 3 1 0 3.595503 -0.876948 -0.102772 4 6 0 1.998284 0.461598 -0.181708 5 1 0 2.638163 1.290981 -0.431213 6 6 0 0.531169 0.816439 -0.076090 7 1 0 0.419205 1.600355 0.669635 8 1 0 0.204953 1.242385 -1.020959 9 6 0 -0.403760 -0.358254 0.283303 10 1 0 -0.330075 -1.127527 -0.476630 11 1 0 -0.083580 -0.789106 1.227224 12 6 0 -1.834129 0.110000 0.402958 13 1 0 -2.029901 0.804408 1.202501 14 6 0 -2.813131 -0.256558 -0.396526 15 1 0 -3.812647 0.115584 -0.275664 16 1 0 -2.656124 -0.946998 -1.204871 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5501747 1.5418787 1.4521343 ********************************************************************** 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 -11.17284 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65816 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50328 -0.48490 Alpha occ. eigenvalues -- -0.46505 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33334 0.34891 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42080 0.51828 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87160 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96653 0.97534 0.99315 1.03592 1.07126 Alpha virt. eigenvalues -- 1.07810 1.09912 1.11734 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20393 1.29482 1.33210 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39250 1.39777 1.40966 1.43593 Alpha virt. eigenvalues -- 1.44921 1.49758 1.62179 1.63101 1.67516 Alpha virt. eigenvalues -- 1.73417 1.76182 1.99736 2.08585 2.22875 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208914 0.398956 0.397242 0.546091 -0.044315 -0.070855 2 H 0.398956 0.464369 -0.022203 -0.051095 0.002226 -0.002890 3 H 0.397242 -0.022203 0.465275 -0.051180 -0.002687 0.002538 4 C 0.546091 -0.051095 -0.051180 5.243230 0.403693 0.270201 5 H -0.044315 0.002226 -0.002687 0.403693 0.461660 -0.041550 6 C -0.070855 -0.002890 0.002538 0.270201 -0.041550 5.454867 7 H 0.001086 0.000055 -0.000052 -0.048985 -0.000779 0.384062 8 H 0.000891 0.000057 -0.000050 -0.046843 -0.000704 0.381407 9 C -0.004998 0.000925 0.000052 -0.065700 0.002251 0.243081 10 H 0.000925 0.000385 -0.000016 -0.000164 -0.000008 -0.042660 11 H 0.000794 0.000508 -0.000017 0.000400 -0.000012 -0.049092 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087235 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000211 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000864 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 7 8 9 10 11 12 1 C 0.001086 0.000891 -0.004998 0.000925 0.000794 -0.000019 2 H 0.000055 0.000057 0.000925 0.000385 0.000508 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000016 -0.000017 0.000000 4 C -0.048985 -0.046843 -0.065700 -0.000164 0.000400 0.003910 5 H -0.000779 -0.000704 0.002251 -0.000008 -0.000012 -0.000037 6 C 0.384062 0.381407 0.243081 -0.042660 -0.049092 -0.087235 7 H 0.515695 -0.027956 -0.044984 0.003087 -0.001963 -0.000282 8 H -0.027956 0.503682 -0.043925 -0.002020 0.003378 0.000278 9 C -0.044984 -0.043925 5.442552 0.391870 0.385754 0.282003 10 H 0.003087 -0.002020 0.391870 0.492979 -0.024285 -0.048431 11 H -0.001963 0.003378 0.385754 -0.024285 0.505931 -0.046790 12 C -0.000282 0.000278 0.282003 -0.048431 -0.046790 5.262780 13 H 0.001522 0.000202 -0.040220 0.002179 -0.000629 0.398015 14 C 0.000221 0.000937 -0.080882 0.001749 0.001046 0.545324 15 H 0.000000 -0.000011 0.002643 0.000056 -0.000061 -0.051232 16 H 0.000004 0.000070 -0.001941 0.002215 0.000060 -0.054690 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 0.000001 -0.000002 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000211 0.000864 -0.000070 0.000070 7 H 0.001522 0.000221 0.000000 0.000004 8 H 0.000202 0.000937 -0.000011 0.000070 9 C -0.040220 -0.080882 0.002643 -0.001941 10 H 0.002179 0.001749 0.000056 0.002215 11 H -0.000629 0.001046 -0.000061 0.000060 12 C 0.398015 0.545324 -0.051232 -0.054690 13 H 0.459687 -0.041045 -0.002104 0.002308 14 C -0.041045 5.196013 0.395945 0.399759 15 H -0.002104 0.395945 0.466392 -0.021589 16 H 0.002308 0.399759 -0.021589 0.468381 Mulliken charges: 1 1 C -0.434711 2 H 0.208673 3 H 0.211097 4 C -0.203491 5 H 0.220262 6 C -0.442528 7 H 0.219270 8 H 0.230606 9 C -0.468483 10 H 0.222141 11 H 0.224977 12 C -0.203629 13 H 0.220335 14 C -0.419905 15 H 0.210031 16 H 0.205357 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014941 4 C 0.016770 6 C 0.007347 9 C -0.021365 12 C 0.016706 14 C -0.004517 Electronic spatial extent (au): = 851.0205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2909 Z= 0.0438 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4133 YY= -38.1439 ZZ= -40.2024 XY= -0.2809 XZ= -0.0035 YZ= 0.8472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5065 YY= 0.7760 ZZ= -1.2825 XY= -0.2809 XZ= -0.0035 YZ= 0.8472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5977 YYY= 0.0929 ZZZ= 0.7312 XYY= 4.5137 XXY= 2.5103 XXZ= -3.7540 XZZ= -4.2767 YZZ= 0.6302 YYZ= -0.0360 XYZ= -5.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0290 YYYY= -142.4119 ZZZZ= -81.5511 XXXY= -13.2946 XXXZ= 0.6428 YYYX= -0.3555 YYYZ= 1.4663 ZZZX= 1.0849 ZZZY= 1.8045 XXYY= -182.6292 XXZZ= -185.1207 YYZZ= -35.7195 XXYZ= 5.6790 YYXZ= 0.7689 ZZXY= 1.9120 N-N= 2.153685514386D+02 E-N=-9.689044570349D+02 KE= 2.312796883366D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti4 op timisation||0,1|C,2.5419164814,-0.9266287207,-0.6476995327|H,2.4555118 739,-0.2122975852,-1.4432100632|H,3.5298314519,-1.3002718994,-0.456280 4192|C,1.5100961974,-1.3323465069,0.0620672174|H,1.6696625128,-2.05168 71357,0.8473446251|C,0.0712377799,-0.8917460407,-0.0962126896|H,-0.540 5644573,-1.7723825414,-0.2788151809|H,-0.2712294754,-0.4694091623,0.84 45166731|C,-0.1799576878,0.1379694085,-1.2185965354|H,0.3942617341,1.0 362378463,-1.0234173344|H,0.1600451797,-0.2776090877,-2.1624333179|C,- 1.6476043361,0.4781393003,-1.3177585273|H,-2.2933854545,-0.3328029273, -1.6095398479|C,-2.1627628186,1.6614245082,-1.0600113828|H,-3.21709098 82,1.8485739707,-1.134145796|H,-1.5504071933,2.4941389433,-0.766094068 1||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|RMSD=4.158e-009| RMSF=8.192e-006|Dipole=-0.0515602,-0.0900751,0.0523624|Quadrupole=0.67 6982,0.3619206,-1.0389027,0.2573802,-0.1030879,-0.4702197|PG=C01 [X(C6 H10)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:49:44 2015.