Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.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; -------- Gauche 3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3598 3.81043 3.12958 H -2.82664 4.73491 3.05226 H -4.4298 3.81043 3.12958 C -2.68453 2.63955 3.22751 H -3.21769 1.71507 3.30484 C -1.14453 2.63955 3.22751 H -0.78786 3.64835 3.22732 H -0.78786 2.13497 2.35396 C -0.63119 1.91383 4.48506 H -0.98786 2.4184 5.35861 H 0.43881 1.91383 4.48506 C -1.14453 0.4619 4.48534 H -0.73699 -0.24782 3.79606 C -2.11065 0.08002 5.35559 H -2.52201 0.78524 6.04722 H -2.4633 -0.93019 5.35107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 4.77 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -115.23 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 124.77 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -175.23 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 64.77 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -55.23 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 72.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -108.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -168.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 12.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -48.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 132.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359801 3.810435 3.129580 2 1 0 -2.826637 4.734912 3.052257 3 1 0 -4.429801 3.810435 3.129580 4 6 0 -2.684527 2.639546 3.227513 5 1 0 -3.217691 1.715069 3.304837 6 6 0 -1.144527 2.639546 3.227513 7 1 0 -0.787860 3.648352 3.227318 8 1 0 -0.787860 2.134974 2.353960 9 6 0 -0.631194 1.913826 4.485059 10 1 0 -0.987861 2.418399 5.358612 11 1 0 0.438806 1.913826 4.485059 12 6 0 -1.144528 0.461901 4.485339 13 1 0 -0.736995 -0.247823 3.796058 14 6 0 -2.110647 0.080015 5.355594 15 1 0 -2.522009 0.785237 6.047219 16 1 0 -2.463298 -0.930191 5.351065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.578896 2.316866 3.646856 2.148263 3.106069 8 H 3.166013 3.376967 4.083196 2.148263 2.642832 9 C 3.588836 3.851158 4.456889 2.514809 2.849981 10 H 3.540120 3.750547 4.330508 2.732977 3.112042 11 H 4.456890 4.546930 5.397943 3.444314 3.847388 12 C 4.237712 4.810597 4.883010 2.948875 2.694814 13 H 4.877782 5.454126 5.527248 3.528884 3.201265 14 C 4.520127 5.242715 4.924392 3.377760 2.846849 15 H 4.285596 4.966138 4.615637 3.378700 2.978124 16 H 5.311520 6.124535 5.592465 4.159500 3.428347 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468847 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732977 1.540000 2.148263 13 H 2.970896 3.937795 2.785669 2.271265 3.100524 14 C 3.466023 4.360315 3.870714 2.511867 2.593973 15 H 3.645087 4.376818 4.297583 2.699859 2.344143 16 H 4.357941 5.317936 4.602713 3.492135 3.659238 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.555378 1.070000 0.000000 14 C 3.258896 1.355200 2.103938 0.000000 15 H 3.532772 2.107479 3.053066 1.070000 0.000000 16 H 4.154588 2.103938 2.421527 1.070000 1.852234 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 -2.455810 -0.693051 0.168741 2 1 0 -3.045453 0.081002 0.613785 3 1 0 -2.838955 -1.690615 0.114281 4 6 0 -1.225399 -0.414300 -0.326188 5 1 0 -0.635757 -1.188353 -0.771233 6 6 0 -0.673957 1.021446 -0.247808 7 1 0 -1.358141 1.636997 0.297986 8 1 0 -0.553834 1.411864 -1.236769 9 6 0 0.689309 1.009350 0.468402 10 1 0 0.569186 0.618932 1.457364 11 1 0 1.072455 2.006914 0.522862 12 6 0 1.674021 0.123417 -0.317133 13 1 0 2.064702 0.461640 -1.254082 14 6 0 2.047453 -1.083106 0.174209 15 1 0 1.660134 -1.426696 1.110601 16 1 0 2.731965 -1.694227 -0.376132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3176557 2.1398162 1.7604647 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 218.7038804273 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= 1.05D-02 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=4723214. 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) = -231.683346664 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17895 -11.17158 -11.16599 -11.16537 -11.16181 Alpha occ. eigenvalues -- -11.15585 -1.09574 -1.03593 -0.97095 -0.85848 Alpha occ. eigenvalues -- -0.76801 -0.75107 -0.65170 -0.63579 -0.59680 Alpha occ. eigenvalues -- -0.58880 -0.54797 -0.52633 -0.51120 -0.47384 Alpha occ. eigenvalues -- -0.46425 -0.35730 -0.34667 Alpha virt. eigenvalues -- 0.17338 0.19159 0.29487 0.30126 0.30612 Alpha virt. eigenvalues -- 0.31688 0.32883 0.36554 0.36731 0.37443 Alpha virt. eigenvalues -- 0.38329 0.38944 0.43767 0.48698 0.51152 Alpha virt. eigenvalues -- 0.57752 0.58320 0.87243 0.88989 0.94520 Alpha virt. eigenvalues -- 0.95988 0.97568 1.01830 1.02531 1.02758 Alpha virt. eigenvalues -- 1.08420 1.09522 1.09749 1.10194 1.14126 Alpha virt. eigenvalues -- 1.17799 1.19801 1.30121 1.32242 1.35533 Alpha virt. eigenvalues -- 1.35952 1.38777 1.39802 1.41133 1.43932 Alpha virt. eigenvalues -- 1.45667 1.47465 1.62207 1.64612 1.66639 Alpha virt. eigenvalues -- 1.75263 1.79424 2.00478 2.08812 2.31815 Alpha virt. eigenvalues -- 2.48894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217070 0.399494 0.394287 0.533016 -0.036653 -0.085182 2 H 0.399494 0.467090 -0.019326 -0.053344 0.001833 -0.001866 3 H 0.394287 -0.019326 0.467852 -0.052049 -0.001088 0.002741 4 C 0.533016 -0.053344 -0.052049 5.309367 0.392210 0.282232 5 H -0.036653 0.001833 -0.001088 0.392210 0.424116 -0.031336 6 C -0.085182 -0.001866 0.002741 0.282232 -0.031336 5.461622 7 H 0.001023 0.002170 0.000090 -0.046178 0.001673 0.393958 8 H 0.000614 0.000118 -0.000066 -0.047087 0.000369 0.383526 9 C 0.001783 0.000023 -0.000079 -0.094968 -0.001706 0.234536 10 H 0.000790 0.000039 -0.000009 0.000068 0.000328 -0.043645 11 H -0.000044 -0.000002 0.000001 0.004262 0.000017 -0.044851 12 C 0.000239 -0.000005 0.000001 -0.008389 0.004712 -0.097064 13 H -0.000001 0.000000 0.000000 0.000158 0.000081 0.000512 14 C 0.000133 -0.000002 0.000002 -0.001634 0.002633 0.000594 15 H 0.000030 0.000000 0.000000 0.000359 -0.000004 0.000045 16 H 0.000001 0.000000 0.000000 0.000020 0.000098 -0.000082 7 8 9 10 11 12 1 C 0.001023 0.000614 0.001783 0.000790 -0.000044 0.000239 2 H 0.002170 0.000118 0.000023 0.000039 -0.000002 -0.000005 3 H 0.000090 -0.000066 -0.000079 -0.000009 0.000001 0.000001 4 C -0.046178 -0.047087 -0.094968 0.000068 0.004262 -0.008389 5 H 0.001673 0.000369 -0.001706 0.000328 0.000017 0.004712 6 C 0.393958 0.383526 0.234536 -0.043645 -0.044851 -0.097064 7 H 0.484757 -0.021796 -0.039768 -0.001233 -0.001550 0.003928 8 H -0.021796 0.507397 -0.048261 0.003262 -0.000984 -0.001152 9 C -0.039768 -0.048261 5.453198 0.391559 0.386667 0.283989 10 H -0.001233 0.003262 0.391559 0.481941 -0.021354 -0.046190 11 H -0.001550 -0.000984 0.386667 -0.021354 0.498134 -0.044379 12 C 0.003928 -0.001152 0.283989 -0.046190 -0.044379 5.310397 13 H -0.000032 0.001033 -0.031284 0.001685 -0.000749 0.397856 14 C -0.000067 0.000192 -0.085713 0.000851 0.001870 0.529082 15 H -0.000002 0.000007 -0.001897 0.002073 0.000063 -0.052529 16 H 0.000001 0.000002 0.002626 0.000086 -0.000058 -0.051938 13 14 15 16 1 C -0.000001 0.000133 0.000030 0.000001 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C 0.000158 -0.001634 0.000359 0.000020 5 H 0.000081 0.002633 -0.000004 0.000098 6 C 0.000512 0.000594 0.000045 -0.000082 7 H -0.000032 -0.000067 -0.000002 0.000001 8 H 0.001033 0.000192 0.000007 0.000002 9 C -0.031284 -0.085713 -0.001897 0.002626 10 H 0.001685 0.000851 0.002073 0.000086 11 H -0.000749 0.001870 0.000063 -0.000058 12 C 0.397856 0.529082 -0.052529 -0.051938 13 H 0.445807 -0.039466 0.001951 -0.001257 14 C -0.039466 5.219299 0.398901 0.393546 15 H 0.001951 0.398901 0.456365 -0.018687 16 H -0.001257 0.393546 -0.018687 0.465505 Mulliken charges: 1 1 C -0.426600 2 H 0.203778 3 H 0.207646 4 C -0.218042 5 H 0.242717 6 C -0.455739 7 H 0.223026 8 H 0.222826 9 C -0.450704 10 H 0.229748 11 H 0.222957 12 C -0.228557 13 H 0.223707 14 C -0.420222 15 H 0.213323 16 H 0.210137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015176 4 C 0.024675 6 C -0.009888 9 C 0.002001 12 C -0.004850 14 C 0.003237 Electronic spatial extent (au): = 735.8152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2179 Y= 0.3386 Z= -0.0910 Tot= 0.4128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5348 YY= -37.1086 ZZ= -39.2771 XY= -0.8071 XZ= -2.4873 YZ= -0.0594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5613 YY= 1.8649 ZZ= -0.3036 XY= -0.8071 XZ= -2.4873 YZ= -0.0594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7942 YYY= -0.8773 ZZZ= 0.0635 XYY= 0.1646 XXY= -2.6218 XXZ= -0.2910 XZZ= 4.0976 YZZ= 1.1142 YYZ= -0.1341 XYZ= -1.5121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.3769 YYYY= -234.2904 ZZZZ= -88.4651 XXXY= -7.7489 XXXZ= -30.3232 YYYX= 2.1231 YYYZ= 1.5719 ZZZX= -3.3293 ZZZY= -2.7179 XXYY= -140.9061 XXZZ= -134.0435 YYZZ= -54.6330 XXYZ= 2.3002 YYXZ= -0.9452 ZZXY= -3.0293 N-N= 2.187038804273D+02 E-N=-9.755420400240D+02 KE= 2.311283275154D+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 0.020528574 -0.049376709 0.004781493 2 1 -0.003159590 0.004129640 -0.000242515 3 1 -0.002296236 0.005295696 -0.000368856 4 6 -0.006350491 0.057619355 -0.010108883 5 1 0.003473397 -0.001803972 -0.000181246 6 6 -0.026226659 -0.010554785 0.010716232 7 1 0.002453787 0.008977993 -0.002929784 8 1 0.005166467 -0.004338260 -0.009452098 9 6 -0.006967540 -0.025295946 -0.013946320 10 1 -0.002013812 0.003607621 0.007489267 11 1 0.011424125 0.000921039 0.001814375 12 6 -0.030747729 0.005486132 0.046137039 13 1 0.003306014 0.001074702 -0.004009452 14 6 0.038673220 0.007185009 -0.036304753 15 1 -0.002764359 -0.001953103 0.003069224 16 1 -0.004499167 -0.000974412 0.003536277 ------------------------------------------------------------------- Cartesian Forces: Max 0.057619355 RMS 0.017504640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042663308 RMS 0.009458112 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.73726911D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13119143 RMS(Int)= 0.00325666 Iteration 2 RMS(Cart)= 0.00655757 RMS(Int)= 0.00033516 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00033500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00201 0.00000 0.00516 0.00516 2.02717 R2 2.02201 0.00230 0.00000 0.00589 0.00589 2.02790 R3 2.56096 -0.04233 0.00000 -0.07604 -0.07604 2.48492 R4 2.02201 -0.00019 0.00000 -0.00048 -0.00048 2.02153 R5 2.91018 -0.01220 0.00000 -0.04031 -0.04031 2.86987 R6 2.02201 0.00928 0.00000 0.02382 0.02382 2.04583 R7 2.02201 0.01148 0.00000 0.02947 0.02947 2.05148 R8 2.91018 0.01318 0.00000 0.04357 0.04357 2.95375 R9 2.02201 0.00849 0.00000 0.02178 0.02178 2.04379 R10 2.02201 0.01142 0.00000 0.02932 0.02932 2.05132 R11 2.91018 -0.01152 0.00000 -0.03807 -0.03807 2.87210 R12 2.02201 0.00313 0.00000 0.00803 0.00803 2.03004 R13 2.56096 -0.04266 0.00000 -0.07664 -0.07664 2.48432 R14 2.02201 0.00176 0.00000 0.00451 0.00451 2.02652 R15 2.02201 0.00239 0.00000 0.00613 0.00613 2.02813 A1 2.09241 -0.00681 0.00000 -0.03841 -0.03841 2.05400 A2 2.09836 0.00289 0.00000 0.01631 0.01631 2.11466 A3 2.09241 0.00392 0.00000 0.02210 0.02210 2.11451 A4 2.09836 -0.00296 0.00000 -0.00683 -0.00685 2.09151 A5 2.09241 0.01380 0.00000 0.05812 0.05811 2.15053 A6 2.09241 -0.01084 0.00000 -0.05129 -0.05130 2.04111 A7 1.91063 -0.00712 0.00000 -0.04050 -0.04055 1.87008 A8 1.91063 -0.00271 0.00000 0.00537 0.00438 1.91501 A9 1.91063 0.01590 0.00000 0.07518 0.07474 1.98537 A10 1.91063 0.00090 0.00000 -0.02327 -0.02366 1.88698 A11 1.91063 -0.00251 0.00000 -0.00779 -0.00721 1.90343 A12 1.91063 -0.00446 0.00000 -0.00900 -0.01012 1.90051 A13 1.91063 -0.00277 0.00000 0.00145 0.00057 1.91120 A14 1.91063 -0.00430 0.00000 -0.02160 -0.02120 1.88944 A15 1.91063 0.01510 0.00000 0.07091 0.07054 1.98117 A16 1.91063 0.00108 0.00000 -0.01944 -0.01981 1.89083 A17 1.91063 -0.00389 0.00000 -0.00384 -0.00501 1.90563 A18 1.91063 -0.00522 0.00000 -0.02747 -0.02722 1.88342 A19 2.09241 -0.01188 0.00000 -0.05617 -0.05617 2.03624 A20 2.09836 0.01520 0.00000 0.06403 0.06402 2.16238 A21 2.09241 -0.00331 0.00000 -0.00785 -0.00785 2.08456 A22 2.09836 0.00208 0.00000 0.01172 0.01172 2.11008 A23 2.09241 0.00428 0.00000 0.02414 0.02414 2.11655 A24 2.09241 -0.00636 0.00000 -0.03586 -0.03586 2.05656 D1 3.14159 -0.00023 0.00000 -0.00671 -0.00678 3.13482 D2 0.00000 0.00005 0.00000 0.00265 0.00272 0.00272 D3 0.00000 -0.00007 0.00000 -0.00322 -0.00328 -0.00328 D4 3.14159 0.00020 0.00000 0.00615 0.00621 -3.13538 D5 0.08325 -0.00298 0.00000 -0.04713 -0.04663 0.03662 D6 -2.01114 0.00194 0.00000 0.00288 0.00314 -2.00800 D7 2.17765 -0.00067 0.00000 -0.03543 -0.03605 2.14160 D8 -3.05834 -0.00270 0.00000 -0.03780 -0.03739 -3.09573 D9 1.13045 0.00222 0.00000 0.01221 0.01238 1.14283 D10 -0.96395 -0.00040 0.00000 -0.02610 -0.02681 -0.99076 D11 -1.04720 0.00038 0.00000 0.03923 0.03904 -1.00816 D12 3.14159 0.00339 0.00000 0.07538 0.07529 -3.06630 D13 1.04720 0.00317 0.00000 0.07883 0.07909 1.12629 D14 1.04720 -0.00014 0.00000 0.03090 0.03079 1.07798 D15 -1.04720 0.00287 0.00000 0.06705 0.06704 -0.98015 D16 3.14159 0.00265 0.00000 0.07050 0.07084 -3.07075 D17 3.14159 -0.00331 0.00000 -0.00788 -0.00814 3.13346 D18 1.04720 -0.00030 0.00000 0.02827 0.02812 1.07532 D19 -1.04720 -0.00052 0.00000 0.03172 0.03192 -1.01528 D20 1.25664 -0.00162 0.00000 -0.05159 -0.05187 1.20476 D21 -1.88496 -0.00169 0.00000 -0.05387 -0.05413 -1.93909 D22 -2.93215 0.00185 0.00000 -0.00874 -0.00873 -2.94088 D23 0.20944 0.00178 0.00000 -0.01103 -0.01099 0.19845 D24 -0.83776 -0.00240 0.00000 -0.05173 -0.05149 -0.88925 D25 2.30383 -0.00247 0.00000 -0.05401 -0.05375 2.25008 D26 0.00000 -0.00049 0.00000 -0.01073 -0.01072 -0.01072 D27 3.14159 -0.00044 0.00000 -0.00966 -0.00965 3.13195 D28 3.14159 -0.00056 0.00000 -0.01301 -0.01303 3.12856 D29 0.00000 -0.00051 0.00000 -0.01195 -0.01196 -0.01196 Item Value Threshold Converged? Maximum Force 0.042663 0.000450 NO RMS Force 0.009458 0.000300 NO Maximum Displacement 0.349023 0.001800 NO RMS Displacement 0.127312 0.001200 NO Predicted change in Energy=-9.525535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344500 3.914275 3.056203 2 1 0 -2.796228 4.835438 3.016091 3 1 0 -4.415495 3.969400 3.017284 4 6 0 -2.725950 2.757974 3.153594 5 1 0 -3.294028 1.852627 3.198269 6 6 0 -1.214482 2.626038 3.220041 7 1 0 -0.805816 3.628498 3.209873 8 1 0 -0.853108 2.105239 2.338737 9 6 0 -0.703089 1.879298 4.494405 10 1 0 -1.050927 2.395066 5.379102 11 1 0 0.382158 1.902919 4.489847 12 6 0 -1.138703 0.424716 4.560584 13 1 0 -0.699898 -0.243139 3.842647 14 6 0 -2.002883 -0.042786 5.434039 15 1 0 -2.446162 0.600542 6.168648 16 1 0 -2.287317 -1.077647 5.437201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072731 0.000000 3 H 1.073118 1.836314 0.000000 4 C 1.314961 2.083195 2.083434 0.000000 5 H 2.067153 3.029547 2.402326 1.069748 0.000000 6 C 2.494670 2.724879 3.477387 1.518670 2.218817 7 H 2.559336 2.335807 3.630852 2.109003 3.056967 8 H 3.161393 3.418847 4.077514 2.144199 2.600134 9 C 3.631338 3.912213 4.509143 2.581049 2.897179 10 H 3.600602 3.819072 4.401935 2.808966 3.175181 11 H 4.470892 4.568782 5.427363 3.489560 3.896800 12 C 4.393829 4.958560 5.067931 3.153263 2.922372 13 H 4.989640 5.556054 5.677355 3.685968 3.396611 14 C 4.807533 5.502085 5.268684 3.683410 3.202860 15 H 4.634130 5.291078 5.015832 3.717977 3.333129 16 H 5.630815 6.409784 5.988140 4.485449 3.822668 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 H 1.085596 1.755401 0.000000 9 C 1.563057 2.172619 2.172662 0.000000 10 H 2.177531 2.507386 3.060547 1.081525 0.000000 11 H 2.164387 2.455044 2.488793 1.085514 1.756905 12 C 2.578491 3.492771 2.800415 1.519852 2.135405 13 H 2.980706 3.924435 2.792865 2.220256 3.073115 14 C 3.556119 4.456255 3.939148 2.503354 2.617701 15 H 3.783379 4.540220 4.412500 2.734339 2.406321 16 H 4.447927 5.413283 4.667783 3.484561 3.686702 11 12 13 14 15 11 H 0.000000 12 C 2.122053 0.000000 13 H 2.489032 1.074249 0.000000 14 C 3.219579 1.314644 2.066503 0.000000 15 H 3.537507 2.079960 3.028451 1.072389 0.000000 16 H 4.111855 2.084434 2.399772 1.073243 1.837543 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 -2.555822 -0.661602 0.180099 2 1 0 -3.124576 0.105249 0.669192 3 1 0 -2.990415 -1.640704 0.116291 4 6 0 -1.365828 -0.411607 -0.320438 5 1 0 -0.814426 -1.193858 -0.798351 6 6 0 -0.703448 0.953161 -0.249585 7 1 0 -1.371359 1.603966 0.300311 8 1 0 -0.587544 1.356542 -1.250769 9 6 0 0.691534 0.940116 0.455398 10 1 0 0.586010 0.547291 1.457521 11 1 0 1.046768 1.963468 0.525394 12 6 0 1.740207 0.131264 -0.290252 13 1 0 2.080260 0.530476 -1.227804 14 6 0 2.239456 -1.003150 0.148090 15 1 0 1.925627 -1.416899 1.086355 16 1 0 2.973066 -1.544624 -0.418013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9450711 1.9186220 1.6419827 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 216.9593684475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003449 -0.003939 -0.005512 Ang= -0.87 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=4722901. 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) = -231.691451140 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.001058623 -0.002058961 0.000649960 2 1 -0.001683544 0.002512407 -0.000195525 3 1 0.000048648 0.002356853 -0.000547086 4 6 0.007385081 -0.000962238 0.002802994 5 1 -0.000547844 -0.004113543 0.000194712 6 6 -0.005145221 -0.001994239 0.002766142 7 1 0.004746736 -0.000470177 -0.000319905 8 1 0.000369068 -0.000591274 -0.000248404 9 6 -0.002062114 -0.005207170 -0.003707366 10 1 -0.000258745 0.002035187 0.000255838 11 1 0.000487503 0.002721174 0.000281910 12 6 -0.000407632 0.007149799 -0.002175169 13 1 0.000975535 0.000674011 -0.002667014 14 6 0.000452193 -0.001054236 -0.001080431 15 1 -0.002282385 -0.001294767 0.001787058 16 1 -0.001018655 0.000297176 0.002202286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385081 RMS 0.002512849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008048647 RMS 0.002528921 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.10D-03 DEPred=-9.53D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2592D-01 Trust test= 8.51D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01245 0.01248 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03874 Eigenvalues --- 0.03979 0.05296 0.05343 0.09336 0.09457 Eigenvalues --- 0.12839 0.12939 0.14706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.20541 0.22000 Eigenvalues --- 0.22027 0.24721 0.27567 0.28519 0.30367 Eigenvalues --- 0.36573 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37660 Eigenvalues --- 0.53921 0.58058 RFO step: Lambda=-2.02737387D-03 EMin= 2.36779388D-03 Quartic linear search produced a step of -0.04924. Iteration 1 RMS(Cart)= 0.04080581 RMS(Int)= 0.00077785 Iteration 2 RMS(Cart)= 0.00101713 RMS(Int)= 0.00008902 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00008902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 0.00130 -0.00025 0.00401 0.00376 2.03092 R2 2.02790 0.00009 -0.00029 0.00105 0.00076 2.02866 R3 2.48492 0.00375 0.00374 -0.00395 -0.00020 2.48472 R4 2.02153 0.00378 0.00002 0.00949 0.00951 2.03105 R5 2.86987 -0.00445 0.00198 -0.02023 -0.01824 2.85163 R6 2.04583 0.00136 -0.00117 0.00673 0.00555 2.05138 R7 2.05148 0.00061 -0.00145 0.00561 0.00416 2.05564 R8 2.95375 -0.00805 -0.00215 -0.02049 -0.02264 2.93111 R9 2.04379 0.00126 -0.00107 0.00620 0.00513 2.04892 R10 2.05132 0.00055 -0.00144 0.00543 0.00399 2.05531 R11 2.87210 -0.00495 0.00187 -0.02159 -0.01971 2.85239 R12 2.03004 0.00176 -0.00040 0.00556 0.00517 2.03520 R13 2.48432 0.00454 0.00377 -0.00265 0.00113 2.48544 R14 2.02652 0.00139 -0.00022 0.00414 0.00392 2.03044 R15 2.02813 -0.00001 -0.00030 0.00082 0.00052 2.02865 A1 2.05400 -0.00346 0.00189 -0.02554 -0.02366 2.03034 A2 2.11466 0.00208 -0.00080 0.01444 0.01363 2.12829 A3 2.11451 0.00138 -0.00109 0.01113 0.01002 2.12454 A4 2.09151 0.00005 0.00034 0.00205 0.00238 2.09389 A5 2.15053 0.00337 -0.00286 0.02242 0.01955 2.17008 A6 2.04111 -0.00342 0.00253 -0.02443 -0.02191 2.01921 A7 1.87008 0.00558 0.00200 0.04162 0.04364 1.91373 A8 1.91501 0.00181 -0.00022 0.00007 -0.00048 1.91453 A9 1.98537 -0.00745 -0.00368 -0.02146 -0.02517 1.96020 A10 1.88698 -0.00146 0.00116 -0.00876 -0.00775 1.87922 A11 1.90343 -0.00013 0.00035 -0.00317 -0.00262 1.90081 A12 1.90051 0.00187 0.00050 -0.00738 -0.00703 1.89348 A13 1.91120 0.00089 -0.00003 -0.00522 -0.00514 1.90606 A14 1.88944 0.00052 0.00104 -0.00640 -0.00523 1.88420 A15 1.98117 -0.00668 -0.00347 -0.01902 -0.02242 1.95875 A16 1.89083 -0.00120 0.00098 -0.00630 -0.00556 1.88527 A17 1.90563 0.00300 0.00025 0.01521 0.01534 1.92096 A18 1.88342 0.00364 0.00134 0.02220 0.02341 1.90683 A19 2.03624 -0.00346 0.00277 -0.02582 -0.02307 2.01317 A20 2.16238 0.00276 -0.00315 0.02063 0.01747 2.17985 A21 2.08456 0.00070 0.00039 0.00521 0.00558 2.09014 A22 2.11008 0.00222 -0.00058 0.01462 0.01403 2.12411 A23 2.11655 0.00130 -0.00119 0.01094 0.00974 2.12629 A24 2.05656 -0.00352 0.00177 -0.02556 -0.02380 2.03276 D1 3.13482 0.00002 0.00033 0.00115 0.00150 3.13632 D2 0.00272 -0.00006 -0.00013 -0.00302 -0.00317 -0.00045 D3 -0.00328 -0.00030 0.00016 -0.00899 -0.00881 -0.01209 D4 -3.13538 -0.00038 -0.00031 -0.01316 -0.01348 3.13432 D5 0.03662 0.00103 0.00230 -0.02349 -0.02106 0.01556 D6 -2.00800 -0.00133 -0.00015 -0.03647 -0.03670 -2.04470 D7 2.14160 0.00013 0.00178 -0.01188 -0.01020 2.13139 D8 -3.09573 0.00094 0.00184 -0.02767 -0.02566 -3.12140 D9 1.14283 -0.00142 -0.00061 -0.04065 -0.04130 1.10153 D10 -0.99076 0.00003 0.00132 -0.01606 -0.01481 -1.00557 D11 -1.00816 -0.00123 -0.00192 0.01554 0.01365 -0.99451 D12 -3.06630 -0.00059 -0.00371 0.02971 0.02610 -3.04020 D13 1.12629 -0.00133 -0.00389 0.01814 0.01431 1.14060 D14 1.07798 0.00094 -0.00152 0.05227 0.05073 1.12871 D15 -0.98015 0.00159 -0.00330 0.06644 0.06317 -0.91698 D16 -3.07075 0.00084 -0.00349 0.05487 0.05138 -3.01937 D17 3.13346 0.00018 0.00040 0.03573 0.03604 -3.11369 D18 1.07532 0.00082 -0.00138 0.04990 0.04848 1.12380 D19 -1.01528 0.00008 -0.00157 0.03833 0.03669 -0.97858 D20 1.20476 -0.00027 0.00255 -0.06822 -0.06564 1.13912 D21 -1.93909 -0.00010 0.00267 -0.05801 -0.05539 -1.99447 D22 -2.94088 -0.00151 0.00043 -0.07685 -0.07655 -3.01743 D23 0.19845 -0.00135 0.00054 -0.06664 -0.06629 0.13216 D24 -0.88925 0.00074 0.00254 -0.06360 -0.06086 -0.95011 D25 2.25008 0.00090 0.00265 -0.05339 -0.05061 2.19948 D26 -0.01072 0.00019 0.00053 0.00212 0.00260 -0.00811 D27 3.13195 0.00041 0.00048 0.00931 0.00973 -3.14150 D28 3.12856 0.00036 0.00064 0.01256 0.01324 -3.14138 D29 -0.01196 0.00057 0.00059 0.01974 0.02038 0.00841 Item Value Threshold Converged? Maximum Force 0.008049 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.119663 0.001800 NO RMS Displacement 0.040848 0.001200 NO Predicted change in Energy=-1.108894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340384 3.897215 3.070175 2 1 0 -2.821080 4.836722 3.018485 3 1 0 -4.412243 3.942889 3.031770 4 6 0 -2.700116 2.752916 3.167528 5 1 0 -3.251613 1.832022 3.221967 6 6 0 -1.197805 2.619675 3.216886 7 1 0 -0.742493 3.604265 3.175869 8 1 0 -0.850863 2.059120 2.351605 9 6 0 -0.712776 1.894635 4.499425 10 1 0 -1.076457 2.428526 5.370212 11 1 0 0.374210 1.929124 4.513372 12 6 0 -1.165755 0.455601 4.547787 13 1 0 -0.753091 -0.183511 3.785463 14 6 0 -2.008882 -0.038655 5.427960 15 1 0 -2.439442 0.570460 6.201307 16 1 0 -2.297640 -1.072547 5.416754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074719 0.000000 3 H 1.073519 1.825079 0.000000 4 C 1.314855 2.092628 2.089461 0.000000 5 H 2.072666 3.042201 2.416402 1.074783 0.000000 6 C 2.498855 2.754938 3.481060 1.509015 2.199671 7 H 2.616491 2.421620 3.688156 2.134749 3.072240 8 H 3.176893 3.470095 4.085907 2.137012 2.563729 9 C 3.599640 3.910755 4.476094 2.541676 2.842800 10 H 3.545784 3.791271 4.346157 2.755597 3.114816 11 H 4.444594 4.571509 5.400049 3.455635 3.850163 12 C 4.330942 4.926773 4.999917 3.088209 2.828982 13 H 4.884470 5.483391 5.566383 3.577059 3.259220 14 C 4.777355 5.498594 5.231688 3.657899 3.148050 15 H 4.656499 5.336384 5.031022 3.746315 3.335809 16 H 5.593951 6.398839 5.942583 4.455914 3.763466 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.087796 1.754602 0.000000 9 C 1.551078 2.162295 2.158531 0.000000 10 H 2.165197 2.511780 3.049483 1.084239 0.000000 11 H 2.151504 2.417031 2.488160 1.087623 1.757274 12 C 2.540776 3.460549 2.737453 1.509419 2.139344 13 H 2.894634 3.836531 2.663626 2.197739 3.072253 14 C 3.551537 4.466153 3.899439 2.505928 2.638131 15 H 3.827233 4.608349 4.422657 2.762465 2.449664 16 H 4.436391 5.414113 4.614720 3.486754 3.708230 11 12 13 14 15 11 H 0.000000 12 C 2.131654 0.000000 13 H 2.502776 1.076984 0.000000 14 C 3.223004 1.315240 2.072629 0.000000 15 H 3.551300 2.090359 3.041144 1.074462 0.000000 16 H 4.118848 2.090814 2.416015 1.073517 1.826227 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 -2.528019 -0.684453 0.178690 2 1 0 -3.132425 0.057300 0.668093 3 1 0 -2.948175 -1.669773 0.107574 4 6 0 -1.342049 -0.401313 -0.313397 5 1 0 -0.762237 -1.169106 -0.792428 6 6 0 -0.699637 0.962859 -0.254507 7 1 0 -1.356899 1.653748 0.264231 8 1 0 -0.551604 1.342210 -1.263209 9 6 0 0.672890 0.936707 0.467523 10 1 0 0.543295 0.533501 1.465624 11 1 0 1.021790 1.962528 0.561778 12 6 0 1.700178 0.129004 -0.287886 13 1 0 1.983883 0.526139 -1.247933 14 6 0 2.239287 -0.991730 0.140099 15 1 0 1.978993 -1.415933 1.092343 16 1 0 2.967479 -1.527062 -0.439208 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9059236 1.9555994 1.6689732 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 217.8645970032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002018 -0.000112 -0.002951 Ang= -0.41 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=4722999. 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) = -231.692564743 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.001257726 0.001411434 -0.000309776 2 1 -0.000120480 0.000115056 -0.000093217 3 1 -0.000012457 0.000246585 0.000451180 4 6 0.001673433 -0.001340486 -0.000226222 5 1 0.000081149 -0.000090948 -0.000001159 6 6 0.000004486 0.000290374 -0.000588824 7 1 -0.000280370 -0.000755705 -0.000673005 8 1 -0.000359147 0.000426255 0.000058488 9 6 0.000276484 0.000182160 0.001262980 10 1 0.000248049 0.000042896 -0.000368085 11 1 -0.000743823 -0.000407968 0.000952725 12 6 0.001439247 0.000948377 -0.001680370 13 1 -0.000063640 -0.000184446 -0.000139245 14 6 -0.000481949 -0.000844059 0.001285542 15 1 -0.000084123 -0.000181702 0.000115396 16 1 -0.000319134 0.000142176 -0.000046409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680370 RMS 0.000686779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216698 RMS 0.000514127 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= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9423D-01 Trust test= 1.00D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00240 0.01259 0.01268 Eigenvalues --- 0.02681 0.02681 0.02682 0.02732 0.03972 Eigenvalues --- 0.04119 0.05356 0.05386 0.09098 0.09679 Eigenvalues --- 0.12531 0.12964 0.14503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16032 0.20006 0.21984 Eigenvalues --- 0.22008 0.24163 0.27639 0.28520 0.31716 Eigenvalues --- 0.36956 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37373 0.37553 Eigenvalues --- 0.53954 0.57376 RFO step: Lambda=-2.43441390D-04 EMin= 2.34961556D-03 Quartic linear search produced a step of 0.06155. Iteration 1 RMS(Cart)= 0.04602063 RMS(Int)= 0.00058280 Iteration 2 RMS(Cart)= 0.00118895 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 0.00005 0.00023 0.00000 0.00023 2.03116 R2 2.02866 0.00001 0.00005 -0.00012 -0.00007 2.02859 R3 2.48472 0.00222 -0.00001 0.00606 0.00605 2.49076 R4 2.03105 0.00004 0.00059 0.00009 0.00067 2.03172 R5 2.85163 -0.00033 -0.00112 -0.00023 -0.00135 2.85028 R6 2.05138 -0.00078 0.00034 -0.00275 -0.00241 2.04898 R7 2.05564 -0.00038 0.00026 -0.00176 -0.00150 2.05413 R8 2.93111 0.00137 -0.00139 0.00410 0.00270 2.93382 R9 2.04892 -0.00036 0.00032 -0.00152 -0.00120 2.04771 R10 2.05531 -0.00074 0.00025 -0.00278 -0.00253 2.05278 R11 2.85239 -0.00005 -0.00121 0.00075 -0.00047 2.85192 R12 2.03520 0.00018 0.00032 0.00032 0.00064 2.03584 R13 2.48544 0.00181 0.00007 0.00527 0.00534 2.49079 R14 2.03044 0.00001 0.00024 -0.00008 0.00017 2.03061 R15 2.02865 -0.00005 0.00003 -0.00028 -0.00025 2.02840 A1 2.03034 -0.00026 -0.00146 -0.00073 -0.00221 2.02813 A2 2.12829 0.00008 0.00084 0.00013 0.00095 2.12924 A3 2.12454 0.00018 0.00062 0.00067 0.00127 2.12580 A4 2.09389 -0.00018 0.00015 -0.00052 -0.00042 2.09346 A5 2.17008 0.00059 0.00120 0.00143 0.00259 2.17267 A6 2.01921 -0.00042 -0.00135 -0.00099 -0.00239 2.01682 A7 1.91373 0.00003 0.00269 -0.00040 0.00230 1.91602 A8 1.91453 0.00010 -0.00003 -0.00083 -0.00088 1.91365 A9 1.96020 -0.00082 -0.00155 -0.00499 -0.00654 1.95365 A10 1.87922 -0.00037 -0.00048 -0.00294 -0.00344 1.87578 A11 1.90081 0.00059 -0.00016 0.00511 0.00496 1.90577 A12 1.89348 0.00049 -0.00043 0.00419 0.00374 1.89722 A13 1.90606 0.00005 -0.00032 0.00132 0.00102 1.90708 A14 1.88420 0.00098 -0.00032 0.00739 0.00706 1.89127 A15 1.95875 -0.00086 -0.00138 -0.00508 -0.00646 1.95229 A16 1.88527 -0.00037 -0.00034 -0.00306 -0.00342 1.88185 A17 1.92096 0.00065 0.00094 0.00515 0.00609 1.92706 A18 1.90683 -0.00043 0.00144 -0.00567 -0.00422 1.90261 A19 2.01317 0.00001 -0.00142 0.00161 0.00019 2.01336 A20 2.17985 0.00023 0.00108 -0.00042 0.00066 2.18050 A21 2.09014 -0.00024 0.00034 -0.00119 -0.00085 2.08929 A22 2.12411 0.00019 0.00086 0.00095 0.00180 2.12591 A23 2.12629 0.00008 0.00060 -0.00002 0.00057 2.12686 A24 2.03276 -0.00027 -0.00146 -0.00087 -0.00234 2.03041 D1 3.13632 -0.00005 0.00009 -0.00711 -0.00702 3.12930 D2 -0.00045 0.00019 -0.00020 0.01259 0.01240 0.01195 D3 -0.01209 0.00028 -0.00054 0.00584 0.00529 -0.00680 D4 3.13432 0.00052 -0.00083 0.02554 0.02472 -3.12415 D5 0.01556 -0.00036 -0.00130 -0.02819 -0.02948 -0.01391 D6 -2.04470 0.00001 -0.00226 -0.02387 -0.02613 -2.07083 D7 2.13139 -0.00013 -0.00063 -0.02531 -0.02595 2.10544 D8 -3.12140 -0.00013 -0.00158 -0.00925 -0.01083 -3.13222 D9 1.10153 0.00024 -0.00254 -0.00493 -0.00748 1.09405 D10 -1.00557 0.00010 -0.00091 -0.00637 -0.00730 -1.01287 D11 -0.99451 0.00010 0.00084 0.05693 0.05777 -0.93674 D12 -3.04020 -0.00003 0.00161 0.05573 0.05733 -2.98287 D13 1.14060 0.00038 0.00088 0.06101 0.06190 1.20250 D14 1.12871 0.00002 0.00312 0.05669 0.05981 1.18852 D15 -0.91698 -0.00012 0.00389 0.05549 0.05937 -0.85761 D16 -3.01937 0.00030 0.00316 0.06077 0.06393 -2.95543 D17 -3.11369 0.00017 0.00222 0.05831 0.06053 -3.05316 D18 1.12380 0.00004 0.00298 0.05711 0.06009 1.18389 D19 -0.97858 0.00045 0.00226 0.06239 0.06466 -0.91393 D20 1.13912 -0.00001 -0.00404 -0.06283 -0.06686 1.07226 D21 -1.99447 -0.00001 -0.00341 -0.06326 -0.06666 -2.06113 D22 -3.01743 -0.00008 -0.00471 -0.06096 -0.06568 -3.08312 D23 0.13216 -0.00008 -0.00408 -0.06139 -0.06549 0.06667 D24 -0.95011 -0.00040 -0.00375 -0.06506 -0.06880 -1.01892 D25 2.19948 -0.00041 -0.00312 -0.06549 -0.06861 2.13087 D26 -0.00811 -0.00004 0.00016 -0.00116 -0.00101 -0.00912 D27 -3.14150 -0.00026 0.00060 -0.00986 -0.00926 3.13242 D28 -3.14138 -0.00004 0.00082 -0.00163 -0.00081 3.14100 D29 0.00841 -0.00026 0.00125 -0.01032 -0.00906 -0.00065 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.137888 0.001800 NO RMS Displacement 0.046373 0.001200 NO Predicted change in Energy=-1.348866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326632 3.927778 3.053020 2 1 0 -2.791500 4.857838 2.990490 3 1 0 -4.397840 3.995082 3.034452 4 6 0 -2.705099 2.769776 3.153005 5 1 0 -3.273512 1.860015 3.224885 6 6 0 -1.206590 2.606655 3.206239 7 1 0 -0.729074 3.577569 3.135878 8 1 0 -0.872845 2.016431 2.356637 9 6 0 -0.745632 1.904599 4.511965 10 1 0 -1.149424 2.436218 5.365503 11 1 0 0.337764 1.961517 4.566968 12 6 0 -1.164268 0.455112 4.548482 13 1 0 -0.758860 -0.162110 3.764071 14 6 0 -1.972644 -0.074675 5.444671 15 1 0 -2.395644 0.509362 6.241307 16 1 0 -2.244631 -1.112710 5.418992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074843 0.000000 3 H 1.073481 1.823899 0.000000 4 C 1.318055 2.096158 2.093037 0.000000 5 H 2.075573 3.045360 2.420514 1.075139 0.000000 6 C 2.502683 2.761578 3.484440 1.508301 2.197723 7 H 2.622368 2.431835 3.693839 2.134829 3.071168 8 H 3.187360 3.486631 4.098790 2.135154 2.557640 9 C 3.589336 3.901548 4.460021 2.536694 2.837030 10 H 3.508926 3.768466 4.291394 2.725167 3.070180 11 H 4.425610 4.546015 5.376797 3.451317 3.853934 12 C 4.355643 4.945625 5.027888 3.111138 2.859121 13 H 4.881212 5.470825 5.572860 3.571723 3.271573 14 C 4.855194 5.569848 5.315417 3.725470 3.219120 15 H 4.766286 5.443689 5.142271 3.839641 3.419608 16 H 5.672307 6.468704 6.034226 4.518896 3.835335 6 7 8 9 10 6 C 0.000000 7 H 1.084272 0.000000 8 H 1.087001 1.750725 0.000000 9 C 1.552509 2.166268 2.161973 0.000000 10 H 2.166735 2.539804 3.050572 1.083602 0.000000 11 H 2.157039 2.407860 2.520744 1.086284 1.753490 12 C 2.536246 3.454646 2.706811 1.509173 2.143017 13 H 2.859667 3.792191 2.596133 2.197910 3.077082 14 C 3.575884 4.496207 3.888218 2.508591 2.643585 15 H 3.876096 4.672797 4.436308 2.767643 2.456190 16 H 4.450560 5.432149 4.588174 3.489105 3.714462 11 12 13 14 15 11 H 0.000000 12 C 2.127369 0.000000 13 H 2.521313 1.077321 0.000000 14 C 3.202253 1.318067 2.074930 0.000000 15 H 3.519046 2.094012 3.044115 1.074550 0.000000 16 H 4.104337 2.093571 2.418661 1.073384 1.824863 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 -2.551296 -0.675661 0.180874 2 1 0 -3.151743 0.075390 0.661158 3 1 0 -2.973605 -1.661454 0.133664 4 6 0 -1.361262 -0.405286 -0.317109 5 1 0 -0.783753 -1.184681 -0.780736 6 6 0 -0.701617 0.950125 -0.265140 7 1 0 -1.358113 1.659081 0.226837 8 1 0 -0.529368 1.311686 -1.275673 9 6 0 0.656376 0.905822 0.485978 10 1 0 0.509785 0.462788 1.463948 11 1 0 1.000498 1.925862 0.631275 12 6 0 1.701604 0.139837 -0.287563 13 1 0 1.951472 0.546940 -1.253200 14 6 0 2.295314 -0.959925 0.131164 15 1 0 2.072258 -1.394720 1.088168 16 1 0 3.027844 -1.470370 -0.464654 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885340 1.9103193 1.6500220 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 217.4612772691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002729 -0.000232 -0.002722 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=4722929. 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) = -231.692632541 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879701 -0.001923159 0.000592911 2 1 0.000137528 -0.000161812 -0.000201577 3 1 -0.000004096 -0.000168332 -0.000259182 4 6 -0.000973142 0.002079534 0.000722516 5 1 -0.000071076 -0.000003363 -0.000250002 6 6 0.000109153 0.000500611 -0.000566428 7 1 -0.000224368 0.000209352 -0.000150622 8 1 0.000259241 -0.000146105 0.000015690 9 6 0.000308959 -0.000465086 -0.000121772 10 1 -0.000116784 -0.000139708 -0.000014904 11 1 0.000391488 0.000011896 0.000013637 12 6 -0.001938056 -0.000529592 0.001746941 13 1 -0.000034390 0.000078195 0.000094466 14 6 0.000963591 0.000706805 -0.001550498 15 1 0.000036527 0.000078324 -0.000163447 16 1 0.000275723 -0.000127560 0.000092271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079534 RMS 0.000695829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002467453 RMS 0.000449644 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 2 3 4 DE= -6.78D-05 DEPred=-1.35D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.1675D+00 7.5836D-01 Trust test= 5.03D-01 RLast= 2.53D-01 DXMaxT set to 7.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00320 0.01264 0.01321 Eigenvalues --- 0.02652 0.02681 0.02685 0.02869 0.03983 Eigenvalues --- 0.04240 0.05355 0.05429 0.09057 0.09617 Eigenvalues --- 0.12028 0.12921 0.14072 0.15998 0.16000 Eigenvalues --- 0.16001 0.16016 0.16035 0.19073 0.21993 Eigenvalues --- 0.22125 0.23271 0.27643 0.28520 0.31592 Eigenvalues --- 0.36952 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37435 0.37473 Eigenvalues --- 0.53976 0.64408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.28398330D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68392 0.31608 Iteration 1 RMS(Cart)= 0.01646101 RMS(Int)= 0.00006124 Iteration 2 RMS(Cart)= 0.00012614 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00006 -0.00007 0.00006 -0.00002 2.03114 R2 2.02859 0.00000 0.00002 0.00004 0.00006 2.02865 R3 2.49076 -0.00247 -0.00191 -0.00158 -0.00349 2.48727 R4 2.03172 0.00002 -0.00021 0.00033 0.00012 2.03184 R5 2.85028 -0.00001 0.00043 -0.00111 -0.00068 2.84959 R6 2.04898 0.00010 0.00076 -0.00053 0.00023 2.04921 R7 2.05413 0.00015 0.00047 0.00001 0.00048 2.05462 R8 2.93382 0.00022 -0.00085 0.00219 0.00133 2.93515 R9 2.04771 -0.00004 0.00038 -0.00030 0.00008 2.04779 R10 2.05278 0.00039 0.00080 0.00003 0.00083 2.05361 R11 2.85192 0.00000 0.00015 -0.00069 -0.00054 2.85138 R12 2.03584 -0.00013 -0.00020 0.00014 -0.00006 2.03578 R13 2.49079 -0.00215 -0.00169 -0.00147 -0.00316 2.48762 R14 2.03061 -0.00009 -0.00005 -0.00004 -0.00010 2.03051 R15 2.02840 0.00005 0.00008 0.00007 0.00015 2.02855 A1 2.02813 0.00023 0.00070 -0.00042 0.00027 2.02840 A2 2.12924 -0.00016 -0.00030 -0.00006 -0.00037 2.12887 A3 2.12580 -0.00007 -0.00040 0.00051 0.00010 2.12590 A4 2.09346 -0.00017 0.00013 -0.00082 -0.00068 2.09279 A5 2.17267 0.00018 -0.00082 0.00244 0.00163 2.17429 A6 2.01682 -0.00001 0.00075 -0.00156 -0.00080 2.01602 A7 1.91602 0.00010 -0.00073 0.00083 0.00011 1.91613 A8 1.91365 0.00041 0.00028 0.00041 0.00068 1.91433 A9 1.95365 -0.00093 0.00207 -0.00517 -0.00310 1.95056 A10 1.87578 -0.00012 0.00109 -0.00103 0.00006 1.87584 A11 1.90577 0.00056 -0.00157 0.00492 0.00336 1.90913 A12 1.89722 0.00000 -0.00118 0.00019 -0.00099 1.89623 A13 1.90708 0.00000 -0.00032 -0.00108 -0.00140 1.90568 A14 1.89127 0.00012 -0.00223 0.00477 0.00254 1.89381 A15 1.95229 -0.00012 0.00204 -0.00252 -0.00048 1.95181 A16 1.88185 0.00002 0.00108 -0.00092 0.00016 1.88201 A17 1.92706 -0.00019 -0.00193 -0.00040 -0.00234 1.92472 A18 1.90261 0.00018 0.00134 0.00030 0.00163 1.90424 A19 2.01336 -0.00019 -0.00006 -0.00124 -0.00130 2.01206 A20 2.18050 0.00037 -0.00021 0.00225 0.00205 2.18255 A21 2.08929 -0.00018 0.00027 -0.00099 -0.00072 2.08857 A22 2.12591 -0.00012 -0.00057 0.00039 -0.00017 2.12574 A23 2.12686 -0.00004 -0.00018 0.00037 0.00019 2.12705 A24 2.03041 0.00016 0.00074 -0.00076 -0.00002 2.03040 D1 3.12930 0.00029 0.00222 0.00763 0.00985 3.13915 D2 0.01195 0.00008 -0.00392 0.00425 0.00032 0.01228 D3 -0.00680 -0.00013 -0.00167 0.00198 0.00031 -0.00649 D4 -3.12415 -0.00034 -0.00781 -0.00140 -0.00922 -3.13336 D5 -0.01391 0.00011 0.00932 -0.00499 0.00433 -0.00959 D6 -2.07083 -0.00005 0.00826 -0.00448 0.00378 -2.06705 D7 2.10544 0.00027 0.00820 -0.00162 0.00658 2.11203 D8 -3.13222 -0.00010 0.00342 -0.00825 -0.00482 -3.13705 D9 1.09405 -0.00026 0.00236 -0.00773 -0.00537 1.08868 D10 -1.01287 0.00007 0.00231 -0.00488 -0.00257 -1.01543 D11 -0.93674 0.00006 -0.01826 -0.00090 -0.01916 -0.95590 D12 -2.98287 -0.00004 -0.01812 -0.00190 -0.02001 -3.00288 D13 1.20250 -0.00027 -0.01956 -0.00386 -0.02342 1.17908 D14 1.18852 -0.00004 -0.01890 0.00014 -0.01876 1.16976 D15 -0.85761 -0.00013 -0.01877 -0.00085 -0.01962 -0.87723 D16 -2.95543 -0.00036 -0.02021 -0.00281 -0.02302 -2.97846 D17 -3.05316 0.00013 -0.01913 0.00176 -0.01737 -3.07054 D18 1.18389 0.00004 -0.01899 0.00077 -0.01823 1.16567 D19 -0.91393 -0.00019 -0.02044 -0.00119 -0.02163 -0.93556 D20 1.07226 0.00023 0.02113 -0.00610 0.01502 1.08729 D21 -2.06113 0.00017 0.02107 -0.00973 0.01134 -2.04980 D22 -3.08312 0.00001 0.02076 -0.00950 0.01126 -3.07185 D23 0.06667 -0.00005 0.02070 -0.01313 0.00758 0.07425 D24 -1.01892 0.00004 0.02175 -0.01068 0.01107 -1.00785 D25 2.13087 -0.00003 0.02169 -0.01430 0.00738 2.13825 D26 -0.00912 0.00011 0.00032 0.00329 0.00361 -0.00551 D27 3.13242 0.00029 0.00293 0.00461 0.00754 3.13996 D28 3.14100 0.00004 0.00026 -0.00048 -0.00023 3.14077 D29 -0.00065 0.00022 0.00287 0.00084 0.00371 0.00306 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.046737 0.001800 NO RMS Displacement 0.016449 0.001200 NO Predicted change in Energy=-3.071679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331190 3.914121 3.062489 2 1 0 -2.805090 4.849331 3.000307 3 1 0 -4.402960 3.970350 3.038388 4 6 0 -2.698884 2.763726 3.158295 5 1 0 -3.258676 1.847871 3.220799 6 6 0 -1.199313 2.612910 3.207529 7 1 0 -0.729955 3.588301 3.142517 8 1 0 -0.861606 2.030464 2.353808 9 6 0 -0.734456 1.902778 4.508334 10 1 0 -1.127547 2.436644 5.365510 11 1 0 0.350244 1.947680 4.557109 12 6 0 -1.171167 0.458966 4.546175 13 1 0 -0.768963 -0.163998 3.764705 14 6 0 -1.986059 -0.061217 5.439625 15 1 0 -2.406312 0.528228 6.233659 16 1 0 -2.264495 -1.097699 5.417316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073514 1.824073 0.000000 4 C 1.316206 2.094275 2.091458 0.000000 5 H 2.073574 3.043537 2.418176 1.075204 0.000000 6 C 2.501817 2.760985 3.483476 1.507940 2.196916 7 H 2.622783 2.432408 3.694289 2.134679 3.070774 8 H 3.185786 3.484408 4.095484 2.135524 2.555574 9 C 3.588732 3.904337 4.460215 2.534327 2.834158 10 H 3.513245 3.772187 4.300707 2.729080 3.080284 11 H 4.433254 4.560630 5.384297 3.452505 3.849674 12 C 4.336487 4.933023 5.004770 3.093872 2.836084 13 H 4.867152 5.464759 5.552144 3.558636 3.246863 14 C 4.823221 5.543876 5.278341 3.700390 3.191764 15 H 4.730326 5.411609 5.103387 3.813254 3.397838 16 H 5.639271 6.442153 5.993117 4.494715 3.806503 6 7 8 9 10 6 C 0.000000 7 H 1.084394 0.000000 8 H 1.087258 1.751071 0.000000 9 C 1.553214 2.169439 2.162049 0.000000 10 H 2.166357 2.534974 3.050583 1.083644 0.000000 11 H 2.159867 2.420648 2.515944 1.086724 1.753985 12 C 2.536186 3.457985 2.715126 1.508888 2.141126 13 H 2.864763 3.803734 2.610533 2.196756 3.074817 14 C 3.571019 4.491490 3.893815 2.508205 2.642318 15 H 3.867843 4.661478 4.438026 2.767894 2.455804 16 H 4.448189 5.430296 4.597671 3.488571 3.713073 11 12 13 14 15 11 H 0.000000 12 C 2.128634 0.000000 13 H 2.517879 1.077287 0.000000 14 C 3.205123 1.316393 2.072979 0.000000 15 H 3.524807 2.092363 3.042338 1.074499 0.000000 16 H 4.105015 2.092237 2.416512 1.073461 1.824874 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 -2.537485 -0.684511 0.181371 2 1 0 -3.144673 0.059857 0.663558 3 1 0 -2.954080 -1.672252 0.124378 4 6 0 -1.351950 -0.401926 -0.315673 5 1 0 -0.771498 -1.173164 -0.789307 6 6 0 -0.703381 0.958337 -0.261576 7 1 0 -1.363351 1.660140 0.236242 8 1 0 -0.538028 1.325629 -1.271469 9 6 0 0.660052 0.916994 0.481264 10 1 0 0.516938 0.484611 1.464548 11 1 0 1.011581 1.936678 0.614082 12 6 0 1.695003 0.134165 -0.288670 13 1 0 1.949927 0.535246 -1.255466 14 6 0 2.277129 -0.968511 0.133380 15 1 0 2.049287 -1.397893 1.091643 16 1 0 3.007692 -1.486133 -0.458790 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0095693 1.9304007 1.6597729 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 217.6834948597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 -0.000121 0.000277 Ang= 0.07 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=4722955. 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) = -231.692659616 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052343 0.000215421 -0.000185296 2 1 0.000048184 -0.000022388 0.000130414 3 1 0.000016652 -0.000079469 0.000047726 4 6 -0.000299536 -0.000169144 -0.000132654 5 1 -0.000000855 0.000106541 0.000115906 6 6 0.000298147 0.000002475 -0.000168062 7 1 -0.000033741 0.000003370 0.000135413 8 1 0.000021690 -0.000046487 0.000063927 9 6 -0.000038644 0.000279900 0.000073257 10 1 -0.000042435 0.000008681 -0.000005331 11 1 -0.000004428 -0.000056681 -0.000113434 12 6 0.000188197 -0.000253084 -0.000001932 13 1 -0.000035415 -0.000004359 -0.000007089 14 6 -0.000102278 -0.000032531 0.000171375 15 1 0.000008123 0.000048363 -0.000048477 16 1 0.000028682 -0.000000605 -0.000075744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299536 RMS 0.000118361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292177 RMS 0.000075550 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 2 3 4 5 DE= -2.71D-05 DEPred=-3.07D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.2754D+00 2.0951D-01 Trust test= 8.81D-01 RLast= 6.98D-02 DXMaxT set to 7.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00242 0.00320 0.01265 0.01358 Eigenvalues --- 0.02657 0.02681 0.02722 0.02932 0.04024 Eigenvalues --- 0.04544 0.05355 0.05392 0.09035 0.09573 Eigenvalues --- 0.12371 0.12818 0.14681 0.15997 0.16000 Eigenvalues --- 0.16000 0.16022 0.16027 0.19861 0.21836 Eigenvalues --- 0.22007 0.23808 0.27909 0.28534 0.31523 Eigenvalues --- 0.36900 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37394 0.37554 Eigenvalues --- 0.53979 0.63762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.02365427D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75201 0.16554 0.08245 Iteration 1 RMS(Cart)= 0.00295052 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 0.00000 -0.00001 -0.00003 -0.00004 2.03110 R2 2.02865 -0.00002 -0.00001 -0.00005 -0.00006 2.02859 R3 2.48727 0.00009 0.00037 -0.00030 0.00007 2.48733 R4 2.03184 -0.00008 -0.00009 -0.00013 -0.00021 2.03163 R5 2.84959 0.00029 0.00028 0.00067 0.00095 2.85055 R6 2.04921 -0.00002 0.00014 -0.00019 -0.00004 2.04916 R7 2.05462 -0.00002 0.00000 -0.00008 -0.00007 2.05455 R8 2.93515 0.00000 -0.00055 0.00045 -0.00010 2.93505 R9 2.04779 0.00002 0.00008 -0.00009 -0.00001 2.04778 R10 2.05361 -0.00001 0.00000 -0.00002 -0.00002 2.05359 R11 2.85138 0.00021 0.00017 0.00053 0.00071 2.85209 R12 2.03578 -0.00001 -0.00004 -0.00003 -0.00007 2.03571 R13 2.48762 0.00007 0.00034 -0.00029 0.00006 2.48768 R14 2.03051 -0.00001 0.00001 -0.00007 -0.00006 2.03045 R15 2.02855 -0.00001 -0.00002 0.00000 -0.00002 2.02853 A1 2.02840 0.00010 0.00011 0.00058 0.00069 2.02910 A2 2.12887 -0.00003 0.00001 -0.00025 -0.00024 2.12864 A3 2.12590 -0.00007 -0.00013 -0.00032 -0.00045 2.12545 A4 2.09279 0.00001 0.00020 -0.00026 -0.00006 2.09273 A5 2.17429 -0.00011 -0.00062 -0.00003 -0.00064 2.17365 A6 2.01602 0.00011 0.00040 0.00027 0.00066 2.01668 A7 1.91613 -0.00006 -0.00022 -0.00043 -0.00065 1.91548 A8 1.91433 0.00003 -0.00010 0.00085 0.00076 1.91509 A9 1.95056 0.00013 0.00131 -0.00098 0.00033 1.95089 A10 1.87584 0.00008 0.00027 0.00051 0.00078 1.87662 A11 1.90913 -0.00011 -0.00124 0.00022 -0.00102 1.90810 A12 1.89623 -0.00007 -0.00006 -0.00011 -0.00017 1.89606 A13 1.90568 -0.00006 0.00026 -0.00028 -0.00001 1.90567 A14 1.89381 -0.00010 -0.00121 0.00040 -0.00081 1.89300 A15 1.95181 0.00020 0.00065 0.00002 0.00067 1.95249 A16 1.88201 0.00008 0.00024 0.00043 0.00067 1.88268 A17 1.92472 -0.00003 0.00008 -0.00006 0.00002 1.92474 A18 1.90424 -0.00009 -0.00006 -0.00049 -0.00055 1.90369 A19 2.01206 0.00005 0.00031 0.00005 0.00035 2.01241 A20 2.18255 -0.00005 -0.00056 0.00019 -0.00037 2.18217 A21 2.08857 0.00001 0.00025 -0.00024 0.00001 2.08858 A22 2.12574 -0.00003 -0.00011 -0.00015 -0.00026 2.12548 A23 2.12705 -0.00007 -0.00009 -0.00031 -0.00041 2.12664 A24 2.03040 0.00009 0.00020 0.00047 0.00067 2.03106 D1 3.13915 -0.00014 -0.00186 -0.00254 -0.00441 3.13475 D2 0.01228 -0.00008 -0.00110 -0.00049 -0.00159 0.01069 D3 -0.00649 0.00000 -0.00051 -0.00046 -0.00097 -0.00746 D4 -3.13336 0.00007 0.00025 0.00160 0.00184 -3.13152 D5 -0.00959 0.00002 0.00136 -0.00207 -0.00071 -0.01030 D6 -2.06705 -0.00005 0.00122 -0.00294 -0.00172 -2.06877 D7 2.11203 -0.00006 0.00051 -0.00274 -0.00223 2.10980 D8 -3.13705 0.00008 0.00209 -0.00009 0.00200 -3.13504 D9 1.08868 0.00001 0.00195 -0.00096 0.00099 1.08967 D10 -1.01543 0.00000 0.00124 -0.00076 0.00048 -1.01495 D11 -0.95590 0.00004 -0.00001 0.00188 0.00187 -0.95403 D12 -3.00288 0.00003 0.00024 0.00130 0.00153 -3.00134 D13 1.17908 0.00008 0.00070 0.00163 0.00233 1.18141 D14 1.16976 -0.00002 -0.00028 0.00084 0.00057 1.17032 D15 -0.87723 -0.00002 -0.00003 0.00026 0.00023 -0.87700 D16 -2.97846 0.00003 0.00044 0.00059 0.00103 -2.97743 D17 -3.07054 -0.00003 -0.00068 0.00151 0.00083 -3.06970 D18 1.16567 -0.00004 -0.00043 0.00093 0.00050 1.16616 D19 -0.93556 0.00002 0.00003 0.00126 0.00129 -0.93427 D20 1.08729 -0.00003 0.00179 0.00137 0.00315 1.09044 D21 -2.04980 -0.00001 0.00268 0.00208 0.00476 -2.04504 D22 -3.07185 0.00000 0.00262 0.00099 0.00361 -3.06824 D23 0.07425 0.00003 0.00352 0.00170 0.00522 0.07947 D24 -1.00785 0.00002 0.00293 0.00118 0.00410 -1.00374 D25 2.13825 0.00005 0.00383 0.00189 0.00572 2.14397 D26 -0.00551 0.00001 -0.00081 0.00084 0.00003 -0.00548 D27 3.13996 -0.00003 -0.00111 0.00018 -0.00093 3.13903 D28 3.14077 0.00004 0.00012 0.00158 0.00171 -3.14071 D29 0.00306 0.00000 -0.00017 0.00092 0.00075 0.00380 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011409 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-1.793646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330952 3.914608 3.063037 2 1 0 -2.803606 4.849235 3.003050 3 1 0 -4.402686 3.971723 3.040898 4 6 0 -2.699926 2.763376 3.157703 5 1 0 -3.260777 1.848432 3.222103 6 6 0 -1.199919 2.611713 3.206477 7 1 0 -0.730710 3.587149 3.141452 8 1 0 -0.862116 2.028453 2.353399 9 6 0 -0.734408 1.903124 4.507825 10 1 0 -1.128207 2.437197 5.364543 11 1 0 0.350261 1.949439 4.555745 12 6 0 -1.168583 0.458202 4.547340 13 1 0 -0.762926 -0.165907 3.768624 14 6 0 -1.986708 -0.060862 5.438527 15 1 0 -2.411518 0.530326 6.228791 16 1 0 -2.263648 -1.097752 5.417050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073483 1.824422 0.000000 4 C 1.316241 2.094153 2.091205 0.000000 5 H 2.073478 3.043323 2.417676 1.075092 0.000000 6 C 2.501881 2.760381 3.483498 1.508444 2.197721 7 H 2.621952 2.430826 3.693428 2.134638 3.070974 8 H 3.186898 3.485433 4.096900 2.136484 2.557465 9 C 3.588247 3.901987 4.459511 2.534980 2.835245 10 H 3.511660 3.768494 4.298408 2.728889 3.079700 11 H 4.431860 4.557033 5.382833 3.452630 3.850765 12 C 4.338863 4.933488 5.007356 3.096761 2.840118 13 H 4.872700 5.468284 5.558544 3.564532 3.255073 14 C 4.822272 5.541473 5.277055 3.699615 3.190798 15 H 4.724481 5.404823 5.096138 3.808053 3.390990 16 H 5.639527 6.440933 5.993426 4.494807 3.806844 6 7 8 9 10 6 C 0.000000 7 H 1.084371 0.000000 8 H 1.087219 1.751521 0.000000 9 C 1.553160 2.168625 2.161844 0.000000 10 H 2.166298 2.534271 3.050388 1.083641 0.000000 11 H 2.159209 2.418846 2.515238 1.086714 1.754403 12 C 2.537027 3.458116 2.715324 1.509261 2.141465 13 H 2.867428 3.805235 2.613027 2.197298 3.075148 14 C 3.569838 4.490219 3.892038 2.508326 2.642498 15 H 3.864521 4.658427 4.434376 2.767488 2.455599 16 H 4.447279 5.429231 4.596021 3.488627 3.713199 11 12 13 14 15 11 H 0.000000 12 C 2.128555 0.000000 13 H 2.516631 1.077250 0.000000 14 C 3.206562 1.316423 2.072982 0.000000 15 H 3.527093 2.092216 3.042206 1.074469 0.000000 16 H 4.106062 2.092022 2.416157 1.073452 1.825220 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 -2.537918 -0.683384 0.181062 2 1 0 -3.142976 0.061438 0.665175 3 1 0 -2.954666 -1.671103 0.125402 4 6 0 -1.352420 -0.402126 -0.316913 5 1 0 -0.772317 -1.174499 -0.788871 6 6 0 -0.702677 0.958122 -0.262511 7 1 0 -1.362592 1.659748 0.235580 8 1 0 -0.535849 1.325762 -1.271993 9 6 0 0.659750 0.916567 0.482051 10 1 0 0.515516 0.483075 1.464679 11 1 0 1.010110 1.936534 0.615701 12 6 0 1.697164 0.135528 -0.287118 13 1 0 1.955987 0.539473 -1.251642 14 6 0 2.275592 -0.969917 0.132860 15 1 0 2.042492 -1.402820 1.088236 16 1 0 3.007352 -1.486344 -0.458856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076041 1.9303533 1.6596091 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 217.6677807674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 0.000163 0.000177 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661118 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000020949 0.000103970 0.000058180 2 1 0.000000074 -0.000004034 -0.000048284 3 1 0.000000278 -0.000006626 -0.000008991 4 6 0.000011850 -0.000092764 0.000046791 5 1 0.000018571 -0.000005716 -0.000044543 6 6 0.000018904 -0.000005861 -0.000086903 7 1 -0.000011313 0.000001109 0.000013493 8 1 -0.000022002 0.000014216 0.000017115 9 6 -0.000002952 0.000008431 0.000057328 10 1 0.000001087 -0.000004956 0.000000185 11 1 -0.000006713 -0.000015596 -0.000006359 12 6 0.000022350 0.000024216 -0.000062647 13 1 0.000033645 0.000002058 0.000008117 14 6 -0.000065251 -0.000014690 0.000048366 15 1 0.000025247 -0.000005283 0.000018715 16 1 -0.000002826 0.000001525 -0.000010564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103970 RMS 0.000034617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091422 RMS 0.000019767 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 2 3 4 5 6 DE= -1.50D-06 DEPred=-1.79D-06 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.2754D+00 4.1426D-02 Trust test= 8.37D-01 RLast= 1.38D-02 DXMaxT set to 7.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00246 0.00320 0.01266 0.01425 Eigenvalues --- 0.02655 0.02681 0.02846 0.03374 0.04018 Eigenvalues --- 0.04471 0.05315 0.05359 0.09026 0.09818 Eigenvalues --- 0.12256 0.12827 0.14456 0.15981 0.16000 Eigenvalues --- 0.16003 0.16016 0.16051 0.19434 0.21675 Eigenvalues --- 0.22001 0.23675 0.28042 0.28514 0.31568 Eigenvalues --- 0.36938 0.37196 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37395 0.37527 Eigenvalues --- 0.53976 0.64826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.72966004D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78220 0.16760 0.03569 0.01451 Iteration 1 RMS(Cart)= 0.00058834 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00000 0.00001 -0.00001 -0.00001 2.03109 R2 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02858 R3 2.48733 0.00009 0.00007 0.00008 0.00015 2.48749 R4 2.03163 -0.00001 0.00003 -0.00006 -0.00003 2.03160 R5 2.85055 -0.00001 -0.00015 0.00022 0.00006 2.85061 R6 2.04916 0.00000 0.00003 -0.00005 -0.00002 2.04915 R7 2.05455 -0.00003 0.00001 -0.00008 -0.00007 2.05447 R8 2.93505 0.00005 -0.00008 0.00020 0.00011 2.93516 R9 2.04778 0.00000 0.00001 -0.00003 -0.00001 2.04777 R10 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R11 2.85209 -0.00001 -0.00012 0.00016 0.00004 2.85213 R12 2.03571 0.00001 0.00001 -0.00001 0.00000 2.03571 R13 2.48768 0.00007 0.00007 0.00006 0.00013 2.48780 R14 2.03045 0.00000 0.00001 -0.00002 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02910 0.00000 -0.00013 0.00022 0.00009 2.02918 A2 2.12864 0.00000 0.00006 -0.00006 0.00000 2.12863 A3 2.12545 -0.00001 0.00007 -0.00016 -0.00009 2.12537 A4 2.09273 0.00003 0.00005 0.00008 0.00013 2.09286 A5 2.17365 -0.00002 0.00002 -0.00018 -0.00016 2.17350 A6 2.01668 0.00000 -0.00007 0.00011 0.00004 2.01672 A7 1.91548 0.00000 0.00010 -0.00023 -0.00013 1.91535 A8 1.91509 -0.00001 -0.00019 0.00021 0.00003 1.91512 A9 1.95089 0.00000 0.00018 -0.00018 0.00000 1.95088 A10 1.87662 0.00001 -0.00012 0.00029 0.00016 1.87679 A11 1.90810 -0.00001 -0.00002 -0.00014 -0.00016 1.90794 A12 1.89606 0.00001 0.00003 0.00008 0.00011 1.89617 A13 1.90567 0.00001 0.00006 0.00004 0.00010 1.90577 A14 1.89300 0.00000 -0.00005 -0.00006 -0.00011 1.89289 A15 1.95249 0.00000 -0.00003 0.00006 0.00003 1.95252 A16 1.88268 0.00000 -0.00010 0.00022 0.00011 1.88279 A17 1.92474 0.00000 0.00002 0.00001 0.00003 1.92477 A18 1.90369 -0.00001 0.00010 -0.00027 -0.00017 1.90352 A19 2.01241 -0.00001 -0.00001 -0.00001 -0.00003 2.01239 A20 2.18217 0.00000 -0.00003 -0.00003 -0.00006 2.18212 A21 2.08858 0.00002 0.00005 0.00004 0.00009 2.08867 A22 2.12548 0.00000 0.00004 -0.00006 -0.00002 2.12546 A23 2.12664 -0.00001 0.00007 -0.00015 -0.00008 2.12656 A24 2.03106 0.00001 -0.00011 0.00021 0.00010 2.03116 D1 3.13475 0.00005 0.00057 0.00085 0.00142 3.13616 D2 0.01069 0.00003 0.00015 0.00040 0.00055 0.01123 D3 -0.00746 0.00000 0.00012 0.00009 0.00021 -0.00725 D4 -3.13152 -0.00002 -0.00030 -0.00036 -0.00066 -3.13218 D5 -0.01030 0.00001 0.00036 -0.00042 -0.00005 -0.01035 D6 -2.06877 0.00001 0.00056 -0.00076 -0.00019 -2.06897 D7 2.10980 0.00000 0.00053 -0.00088 -0.00035 2.10945 D8 -3.13504 -0.00001 -0.00004 -0.00085 -0.00089 -3.13594 D9 1.08967 -0.00001 0.00016 -0.00119 -0.00103 1.08863 D10 -1.01495 -0.00002 0.00013 -0.00132 -0.00119 -1.01614 D11 -0.95403 0.00000 -0.00028 0.00037 0.00008 -0.95394 D12 -3.00134 -0.00001 -0.00016 0.00012 -0.00005 -3.00139 D13 1.18141 0.00001 -0.00023 0.00045 0.00022 1.18163 D14 1.17032 -0.00001 -0.00005 -0.00014 -0.00019 1.17013 D15 -0.87700 -0.00001 0.00007 -0.00039 -0.00032 -0.87732 D16 -2.97743 0.00000 0.00000 -0.00006 -0.00006 -2.97749 D17 -3.06970 0.00001 -0.00019 0.00017 -0.00002 -3.06973 D18 1.16616 0.00000 -0.00006 -0.00009 -0.00015 1.16601 D19 -0.93427 0.00001 -0.00013 0.00024 0.00011 -0.93416 D20 1.09044 0.00000 -0.00047 0.00022 -0.00025 1.09019 D21 -2.04504 -0.00001 -0.00064 -0.00010 -0.00074 -2.04578 D22 -3.06824 0.00001 -0.00040 0.00032 -0.00008 -3.06832 D23 0.07947 0.00000 -0.00057 0.00000 -0.00057 0.07889 D24 -1.00374 0.00000 -0.00045 0.00043 -0.00002 -1.00376 D25 2.14397 -0.00001 -0.00062 0.00010 -0.00052 2.14345 D26 -0.00548 -0.00002 -0.00017 -0.00031 -0.00048 -0.00596 D27 3.13903 0.00000 -0.00004 0.00008 0.00004 3.13907 D28 -3.14071 -0.00003 -0.00035 -0.00065 -0.00099 3.14148 D29 0.00380 -0.00001 -0.00022 -0.00026 -0.00048 0.00333 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.334540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330880 3.914992 3.063149 2 1 0 -2.803293 4.849470 3.003019 3 1 0 -4.402589 3.972237 3.040307 4 6 0 -2.700103 2.763508 3.157539 5 1 0 -3.261044 1.848560 3.220784 6 6 0 -1.200081 2.611702 3.206432 7 1 0 -0.730914 3.587166 3.141694 8 1 0 -0.862238 2.028531 2.353357 9 6 0 -0.734720 1.903093 4.507893 10 1 0 -1.128553 2.437114 5.364621 11 1 0 0.349942 1.949324 4.555768 12 6 0 -1.168764 0.458109 4.547338 13 1 0 -0.763090 -0.165887 3.768538 14 6 0 -1.986409 -0.061166 5.438940 15 1 0 -2.410454 0.529787 6.229788 16 1 0 -2.263239 -1.098082 5.417397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073479 1.824465 0.000000 4 C 1.316322 2.094221 2.091225 0.000000 5 H 2.073612 3.043422 2.417788 1.075074 0.000000 6 C 2.501879 2.760303 3.483490 1.508477 2.197762 7 H 2.621729 2.430514 3.693204 2.134566 3.070922 8 H 3.186963 3.485319 4.096825 2.136504 2.557164 9 C 3.588185 3.901894 4.459644 2.535055 2.835831 10 H 3.511572 3.768471 4.298645 2.729013 3.080577 11 H 4.431728 4.556837 5.382875 3.452639 3.851176 12 C 4.339079 4.933625 5.007780 3.097000 2.840904 13 H 4.872852 5.468295 5.558807 3.564645 3.255426 14 C 4.823051 5.542144 5.278229 3.700396 3.192486 15 H 4.725929 5.406109 5.098220 3.809478 3.393637 16 H 5.640324 6.441604 5.994623 4.495519 3.808337 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087181 1.751589 0.000000 9 C 1.553219 2.168552 2.161949 0.000000 10 H 2.166420 2.534194 3.050503 1.083635 0.000000 11 H 2.159172 2.418756 2.515207 1.086702 1.754460 12 C 2.537119 3.458114 2.715463 1.509281 2.141502 13 H 2.867389 3.805177 2.613051 2.197300 3.075167 14 C 3.570242 4.490427 3.892483 2.508364 2.642508 15 H 3.865237 4.658835 4.435079 2.767485 2.455541 16 H 4.447603 5.429401 4.596396 3.488642 3.713208 11 12 13 14 15 11 H 0.000000 12 C 2.128441 0.000000 13 H 2.516483 1.077252 0.000000 14 C 3.206338 1.316489 2.073094 0.000000 15 H 3.526643 2.092264 3.042288 1.074467 0.000000 16 H 4.105825 2.092034 2.416231 1.073449 1.825270 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 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090154 1.9298093 1.6593605 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 217.6590271094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000018 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011262 -0.000020973 -0.000015815 2 1 -0.000002430 -0.000001099 0.000006134 3 1 -0.000002560 0.000005291 0.000014176 4 6 0.000010435 0.000010287 -0.000028216 5 1 0.000001920 -0.000004576 0.000010058 6 6 -0.000019075 0.000013622 0.000001593 7 1 0.000001114 0.000000601 -0.000004174 8 1 -0.000008977 0.000004035 0.000006838 9 6 0.000009404 -0.000029954 0.000009486 10 1 0.000001021 0.000001164 -0.000007346 11 1 0.000005304 0.000000706 0.000006406 12 6 -0.000017198 0.000013390 0.000022818 13 1 -0.000002410 0.000005049 -0.000007840 14 6 0.000024648 0.000002258 -0.000009539 15 1 -0.000007885 -0.000000240 -0.000005498 16 1 -0.000004574 0.000000438 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029954 RMS 0.000011233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019191 RMS 0.000007627 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 2 3 4 5 6 7 DE= -8.95D-08 DEPred=-1.33D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 3.07D-03 DXMaxT set to 7.58D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00245 0.00322 0.01264 0.01526 Eigenvalues --- 0.02651 0.02685 0.02759 0.04017 0.04396 Eigenvalues --- 0.04675 0.05216 0.05361 0.09038 0.09730 Eigenvalues --- 0.12442 0.12807 0.14718 0.15776 0.15997 Eigenvalues --- 0.16003 0.16019 0.16045 0.19904 0.21589 Eigenvalues --- 0.21962 0.23823 0.28405 0.28585 0.31038 Eigenvalues --- 0.36761 0.37136 0.37201 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37254 0.37409 0.37628 Eigenvalues --- 0.53960 0.65901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08354898D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73352 0.23669 0.03185 -0.00006 -0.00200 Iteration 1 RMS(Cart)= 0.00038740 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R2 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R3 2.48749 -0.00002 -0.00004 0.00002 -0.00002 2.48747 R4 2.03160 0.00000 0.00002 -0.00001 0.00001 2.03160 R5 2.85061 -0.00002 -0.00005 -0.00002 -0.00007 2.85054 R6 2.04915 0.00000 0.00000 0.00000 0.00001 2.04915 R7 2.05447 -0.00001 0.00002 -0.00004 -0.00002 2.05445 R8 2.93516 0.00001 -0.00002 0.00008 0.00007 2.93522 R9 2.04777 -0.00001 0.00000 -0.00001 -0.00001 2.04777 R10 2.05357 0.00001 0.00000 0.00001 0.00002 2.05358 R11 2.85213 -0.00002 -0.00003 -0.00003 -0.00006 2.85207 R12 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R13 2.48780 -0.00002 -0.00003 0.00000 -0.00003 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02918 0.00000 -0.00005 0.00002 -0.00003 2.02915 A2 2.12863 0.00000 0.00001 0.00000 0.00001 2.12864 A3 2.12537 0.00000 0.00004 -0.00002 0.00002 2.12539 A4 2.09286 0.00000 -0.00004 0.00006 0.00003 2.09289 A5 2.17350 0.00000 0.00007 -0.00005 0.00002 2.17352 A6 2.01672 -0.00001 -0.00004 -0.00002 -0.00006 2.01666 A7 1.91535 0.00001 0.00006 -0.00001 0.00005 1.91540 A8 1.91512 0.00000 -0.00003 -0.00004 -0.00007 1.91505 A9 1.95088 -0.00001 -0.00003 -0.00002 -0.00005 1.95083 A10 1.87679 0.00000 -0.00007 0.00009 0.00002 1.87680 A11 1.90794 0.00001 0.00009 -0.00003 0.00006 1.90800 A12 1.89617 0.00000 -0.00002 0.00002 0.00000 1.89616 A13 1.90577 0.00000 -0.00003 -0.00001 -0.00004 1.90572 A14 1.89289 0.00001 0.00007 0.00000 0.00008 1.89297 A15 1.95252 -0.00002 -0.00004 -0.00002 -0.00006 1.95246 A16 1.88279 0.00000 -0.00006 0.00006 0.00000 1.88279 A17 1.92477 0.00001 0.00000 0.00001 0.00001 1.92478 A18 1.90352 0.00001 0.00006 -0.00003 0.00003 1.90355 A19 2.01239 -0.00001 -0.00001 -0.00007 -0.00008 2.01231 A20 2.18212 0.00001 0.00003 0.00003 0.00006 2.18218 A21 2.08867 0.00000 -0.00003 0.00004 0.00002 2.08869 A22 2.12546 0.00000 0.00002 0.00000 0.00001 2.12548 A23 2.12656 0.00000 0.00003 -0.00002 0.00002 2.12658 A24 2.03116 0.00000 -0.00005 0.00002 -0.00003 2.03113 D1 3.13616 -0.00001 -0.00024 0.00001 -0.00023 3.13594 D2 0.01123 0.00000 -0.00007 0.00033 0.00025 0.01148 D3 -0.00725 0.00001 -0.00002 0.00011 0.00009 -0.00715 D4 -3.13218 0.00002 0.00015 0.00042 0.00057 -3.13161 D5 -0.01035 -0.00001 -0.00001 -0.00029 -0.00031 -0.01066 D6 -2.06897 -0.00001 0.00006 -0.00037 -0.00031 -2.06928 D7 2.10945 0.00000 0.00012 -0.00035 -0.00023 2.10922 D8 -3.13594 0.00000 0.00015 0.00001 0.00015 -3.13578 D9 1.08863 0.00000 0.00022 -0.00007 0.00015 1.08878 D10 -1.01614 0.00001 0.00028 -0.00005 0.00023 -1.01591 D11 -0.95394 0.00000 0.00000 -0.00039 -0.00040 -0.95434 D12 -3.00139 -0.00001 0.00004 -0.00045 -0.00041 -3.00180 D13 1.18163 -0.00001 -0.00005 -0.00041 -0.00046 1.18117 D14 1.17013 0.00000 0.00012 -0.00044 -0.00032 1.16981 D15 -0.87732 0.00000 0.00016 -0.00050 -0.00034 -0.87766 D16 -2.97749 0.00000 0.00007 -0.00045 -0.00039 -2.97787 D17 -3.06973 0.00000 0.00007 -0.00034 -0.00027 -3.07000 D18 1.16601 0.00000 0.00011 -0.00040 -0.00029 1.16572 D19 -0.93416 0.00000 0.00002 -0.00035 -0.00034 -0.93450 D20 1.09019 0.00000 -0.00013 0.00007 -0.00006 1.09013 D21 -2.04578 0.00001 -0.00005 0.00012 0.00007 -2.04571 D22 -3.06832 -0.00001 -0.00020 0.00004 -0.00016 -3.06848 D23 0.07889 0.00000 -0.00012 0.00010 -0.00002 0.07887 D24 -1.00376 0.00000 -0.00023 0.00009 -0.00014 -1.00390 D25 2.14345 0.00000 -0.00015 0.00015 0.00000 2.14345 D26 -0.00596 0.00001 0.00013 -0.00009 0.00005 -0.00591 D27 3.13907 0.00000 0.00001 -0.00020 -0.00018 3.13889 D28 3.14148 0.00001 0.00021 -0.00003 0.00018 -3.14152 D29 0.00333 0.00000 0.00009 -0.00014 -0.00004 0.00329 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.098191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9616 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7747 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.912 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5321 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5496 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7416 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7774 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5321 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3171 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6423 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1924 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4546 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8711 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8761 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2814 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0639 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3013 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.026 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.672 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.78 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8429 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3768 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6888 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6435 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4153 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4606 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.593 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.543 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8625 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6759 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3741 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2203 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6568 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.967 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7022 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0437 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2665 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5973 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8824 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8074 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5234 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4633 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2146 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8018 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.5203 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5113 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8108 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3415 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8555 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0063 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330880 3.914992 3.063149 2 1 0 -2.803293 4.849470 3.003019 3 1 0 -4.402589 3.972237 3.040307 4 6 0 -2.700103 2.763508 3.157539 5 1 0 -3.261044 1.848560 3.220784 6 6 0 -1.200081 2.611702 3.206432 7 1 0 -0.730914 3.587166 3.141694 8 1 0 -0.862238 2.028531 2.353357 9 6 0 -0.734720 1.903093 4.507893 10 1 0 -1.128553 2.437114 5.364621 11 1 0 0.349942 1.949324 4.555768 12 6 0 -1.168764 0.458109 4.547338 13 1 0 -0.763090 -0.165887 3.768538 14 6 0 -1.986409 -0.061166 5.438940 15 1 0 -2.410454 0.529787 6.229788 16 1 0 -2.263239 -1.098082 5.417397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073479 1.824465 0.000000 4 C 1.316322 2.094221 2.091225 0.000000 5 H 2.073612 3.043422 2.417788 1.075074 0.000000 6 C 2.501879 2.760303 3.483490 1.508477 2.197762 7 H 2.621729 2.430514 3.693204 2.134566 3.070922 8 H 3.186963 3.485319 4.096825 2.136504 2.557164 9 C 3.588185 3.901894 4.459644 2.535055 2.835831 10 H 3.511572 3.768471 4.298645 2.729013 3.080577 11 H 4.431728 4.556837 5.382875 3.452639 3.851176 12 C 4.339079 4.933625 5.007780 3.097000 2.840904 13 H 4.872852 5.468295 5.558807 3.564645 3.255426 14 C 4.823051 5.542144 5.278229 3.700396 3.192486 15 H 4.725929 5.406109 5.098220 3.809478 3.393637 16 H 5.640324 6.441604 5.994623 4.495519 3.808337 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087181 1.751589 0.000000 9 C 1.553219 2.168552 2.161949 0.000000 10 H 2.166420 2.534194 3.050503 1.083635 0.000000 11 H 2.159172 2.418756 2.515207 1.086702 1.754460 12 C 2.537119 3.458114 2.715463 1.509281 2.141502 13 H 2.867389 3.805177 2.613051 2.197300 3.075167 14 C 3.570242 4.490427 3.892483 2.508364 2.642508 15 H 3.865237 4.658835 4.435079 2.767485 2.455541 16 H 4.447603 5.429401 4.596396 3.488642 3.713208 11 12 13 14 15 11 H 0.000000 12 C 2.128441 0.000000 13 H 2.516483 1.077252 0.000000 14 C 3.206338 1.316489 2.073094 0.000000 15 H 3.526643 2.092264 3.042288 1.074467 0.000000 16 H 4.105825 2.092034 2.416231 1.073449 1.825270 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 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090154 1.9298093 1.6593605 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86677 0.87429 0.94278 Alpha virt. eigenvalues -- 0.95012 0.96971 1.01303 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10366 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59663 1.63874 1.66024 Alpha virt. eigenvalues -- 1.73926 1.77062 2.01323 2.08151 2.32999 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195745 0.399795 0.396778 0.544564 -0.038972 -0.080355 2 H 0.399795 0.472539 -0.021970 -0.054816 0.002189 -0.001840 3 H 0.396778 -0.021970 0.467842 -0.051776 -0.001941 0.002671 4 C 0.544564 -0.054816 -0.051776 5.290681 0.394988 0.265663 5 H -0.038972 0.002189 -0.001941 0.394988 0.441883 -0.039525 6 C -0.080355 -0.001840 0.002671 0.265663 -0.039525 5.462607 7 H 0.001974 0.002396 0.000058 -0.050615 0.002173 0.393964 8 H 0.000662 0.000083 -0.000066 -0.048361 -0.000047 0.383749 9 C 0.000542 0.000012 -0.000070 -0.090452 -0.001726 0.248829 10 H 0.000862 0.000046 -0.000011 -0.000315 0.000339 -0.041338 11 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044848 12 C 0.000198 -0.000001 0.000001 -0.000160 0.004257 -0.091463 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000111 0.001672 0.000616 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.001974 0.000662 0.000542 0.000862 -0.000026 0.000198 2 H 0.002396 0.000083 0.000012 0.000046 -0.000001 -0.000001 3 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000001 4 C -0.050615 -0.048361 -0.090452 -0.000315 0.004086 -0.000160 5 H 0.002173 -0.000047 -0.001726 0.000339 0.000020 0.004257 6 C 0.393964 0.383749 0.248829 -0.041338 -0.044848 -0.091463 7 H 0.491686 -0.023283 -0.037519 -0.000744 -0.002194 0.003525 8 H -0.023283 0.514246 -0.048718 0.003157 -0.000457 -0.001455 9 C -0.037519 -0.048718 5.455953 0.388735 0.386848 0.270172 10 H -0.000744 0.003157 0.388735 0.489407 -0.021919 -0.048852 11 H -0.002194 -0.000457 0.386848 -0.021919 0.503844 -0.048696 12 C 0.003525 -0.001455 0.270172 -0.048852 -0.048696 5.288875 13 H -0.000037 0.001978 -0.040621 0.002208 -0.000654 0.397757 14 C -0.000048 0.000180 -0.078904 0.001849 0.001060 0.541970 15 H 0.000000 0.000006 -0.001786 0.002248 0.000055 -0.054377 16 H 0.000001 0.000000 0.002579 0.000054 -0.000063 -0.051578 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000111 0.000066 0.000002 5 H 0.000078 0.001672 0.000050 0.000035 6 C 0.000038 0.000616 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001978 0.000180 0.000006 0.000000 9 C -0.040621 -0.078904 -0.001786 0.002579 10 H 0.002208 0.001849 0.002248 0.000054 11 H -0.000654 0.001060 0.000055 -0.000063 12 C 0.397757 0.541970 -0.054377 -0.051578 13 H 0.460394 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195664 0.399408 0.395993 15 H 0.002299 0.399408 0.464952 -0.021368 16 H -0.002096 0.395993 -0.021368 0.466346 Mulliken charges: 1 1 C -0.421823 2 H 0.201568 3 H 0.208482 4 C -0.203820 5 H 0.234528 6 C -0.458697 7 H 0.218665 8 H 0.218325 9 C -0.453875 10 H 0.224273 11 H 0.222945 12 C -0.210173 13 H 0.219559 14 C -0.418567 15 H 0.208444 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011773 4 C 0.030708 6 C -0.021708 9 C -0.006657 12 C 0.009386 14 C 0.000044 Electronic spatial extent (au): = 772.1169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2971 Z= -0.0519 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0473 YY= -37.4387 ZZ= -39.2189 XY= -0.8901 XZ= -2.0996 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1456 YY= 1.4629 ZZ= -0.3173 XY= -0.8901 XZ= -2.0996 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7523 YYY= -0.4709 ZZZ= -0.0858 XYY= -0.1322 XXY= -4.9281 XXZ= 1.0497 XZZ= 4.0081 YZZ= 0.8155 YYZ= 0.1314 XYZ= -1.8127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9522 YYYY= -212.8640 ZZZZ= -89.9985 XXXY= -11.2250 XXXZ= -30.2805 YYYX= 2.8077 YYYZ= 1.4242 ZZZX= -2.5753 ZZZY= -2.9709 XXYY= -148.5500 XXZZ= -145.9008 YYZZ= -50.9531 XXYZ= 1.3023 YYXZ= 0.0252 ZZXY= -3.3544 N-N= 2.176590271094D+02 E-N=-9.735347097460D+02 KE= 2.312808614278D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|21-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Gauche 3 ||0,1|C,-3.3308800354,3.9149917793,3.0631486591|H,-2.8032931514,4.8494 697446,3.0030193135|H,-4.4025885219,3.9722365459,3.0403069681|C,-2.700 1034217,2.7635079182,3.1575391736|H,-3.2610437085,1.8485598429,3.22078 36365|C,-1.2000812742,2.6117017125,3.206431919|H,-0.7309137094,3.58716 61817,3.1416940772|H,-0.8622377905,2.0285312655,2.3533571964|C,-0.7347 200992,1.9030931731,4.5078934658|H,-1.1285526188,2.4371142742,5.364620 6716|H,0.3499419789,1.9493236951,4.5557675442|C,-1.168764393,0.4581086 818,4.5473383995|H,-0.7630901258,-0.1658865097,3.7685382286|C,-1.98640 94323,-0.0611661216,5.4389403579|H,-2.4104537995,0.5297868037,6.229788 0066|H,-2.2632385672,-1.0980823472,5.4173973224||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6926612|RMSD=2.662e-009|RMSF=1.123e-005|Dipole=0 .129512,-0.0318286,-0.0137215|Quadrupole=0.3654102,1.0330157,-1.398425 9,0.6599872,-1.2240487,0.599547|PG=C01 [X(C6H10)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:45:42 2016.