Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt hf/3-21g guess=tcheck 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=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) 0.05849 0.70956 -1.38355 H(Iso=1) 0.03057 1.77692 -1.24267 C(Iso=12) 1.06577 0.16427 -2.03024 H(Iso=1) 1.8686 0.75443 -2.42933 H(Iso=1) 1.13248 -0.89694 -2.18439 C(Iso=12) -1.0962 -0.04876 -0.77962 H(Iso=1) -1.0503 -1.09333 -1.06833 H(Iso=1) -2.0306 0.35569 -1.15861 C(Iso=12) 0.04043 -0.71005 1.38394 H(Iso=1) 0.00312 -1.77709 1.24277 C(Iso=12) -1.10186 0.0596 0.77083 H(Iso=1) -2.04321 -0.33561 1.14232 H(Iso=1) -1.04798 1.10368 1.05994 C(Iso=12) 1.04782 -0.17469 2.0387 H(Iso=1) 1.12374 0.88581 2.19345 H(Iso=1) 1.84157 -0.77273 2.44418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,3) 1.3154 estimate D2E/DX2 ! ! R3 R(1,6) 1.5077 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0744 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0864 estimate D2E/DX2 ! ! R8 R(6,11) 1.5542 estimate D2E/DX2 ! ! R9 R(9,10) 1.077 estimate D2E/DX2 ! ! R10 R(9,11) 1.5077 estimate D2E/DX2 ! ! R11 R(9,14) 1.3154 estimate D2E/DX2 ! ! R12 R(11,12) 1.0864 estimate D2E/DX2 ! ! R13 R(11,13) 1.0847 estimate D2E/DX2 ! ! R14 R(14,15) 1.0744 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6708 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2286 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0941 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8463 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8396 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3137 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.2026 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3737 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.5502 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5805 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.4391 estimate D2E/DX2 ! ! A12 A(8,6,11) 108.5963 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2285 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.6708 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0942 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.5502 estimate D2E/DX2 ! ! A17 A(6,11,12) 108.5963 estimate D2E/DX2 ! ! A18 A(6,11,13) 109.4391 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3736 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.2026 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5805 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8396 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8462 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3137 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1851 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.543 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2147 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.5134 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 173.2737 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 55.203 estimate D2E/DX2 ! ! D7 D(2,1,6,11) -64.9504 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -7.6583 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -125.7291 estimate D2E/DX2 ! ! D10 D(3,1,6,11) 114.1175 estimate D2E/DX2 ! ! D11 D(1,6,11,9) -70.0243 estimate D2E/DX2 ! ! D12 D(1,6,11,12) 169.3662 estimate D2E/DX2 ! ! D13 D(1,6,11,13) 52.1921 estimate D2E/DX2 ! ! D14 D(7,6,11,9) 52.1921 estimate D2E/DX2 ! ! D15 D(7,6,11,12) -68.4175 estimate D2E/DX2 ! ! D16 D(7,6,11,13) 174.4084 estimate D2E/DX2 ! ! D17 D(8,6,11,9) 169.3661 estimate D2E/DX2 ! ! D18 D(8,6,11,12) 48.7566 estimate D2E/DX2 ! ! D19 D(8,6,11,13) -68.4175 estimate D2E/DX2 ! ! D20 D(10,9,11,6) -64.949 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 55.2043 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 173.275 estimate D2E/DX2 ! ! D23 D(14,9,11,6) 114.1191 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -125.7276 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -7.6568 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 179.543 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -0.1851 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 0.5132 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -179.2149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058487 0.709561 -1.383549 2 1 0 0.030570 1.776925 -1.242666 3 6 0 1.065772 0.164270 -2.030237 4 1 0 1.868596 0.754435 -2.429332 5 1 0 1.132476 -0.896941 -2.184395 6 6 0 -1.096199 -0.048758 -0.779624 7 1 0 -1.050301 -1.093329 -1.068333 8 1 0 -2.030604 0.355692 -1.158609 9 6 0 0.040426 -0.710048 1.383936 10 1 0 0.003125 -1.777087 1.242773 11 6 0 -1.101861 0.059597 0.770829 12 1 0 -2.043208 -0.335607 1.142316 13 1 0 -1.047977 1.103675 1.059938 14 6 0 1.047822 -0.174693 2.038702 15 1 0 1.123741 0.885813 2.193450 16 1 0 1.841572 -0.772730 2.444179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076983 0.000000 3 C 1.315360 2.071850 0.000000 4 H 2.090974 2.414953 1.073358 0.000000 5 H 2.091807 3.041481 1.074422 1.824530 0.000000 6 C 1.507671 2.194797 2.506697 3.486641 2.767631 7 H 2.139903 3.071975 2.642836 3.713019 2.459406 8 H 2.130755 2.505076 3.222409 4.120375 3.553364 9 C 3.110400 3.617204 3.670469 4.475257 3.736373 10 H 3.617189 4.336953 3.951036 4.834557 3.714239 11 C 2.531838 2.878503 3.543383 4.421249 3.826300 12 H 3.448115 3.801512 4.469981 5.408057 4.633257 13 H 2.711128 2.630307 3.860000 4.561071 4.391188 14 C 3.670490 3.951075 4.083073 4.636839 4.285249 15 H 3.736410 3.714297 4.285268 4.684249 4.726925 16 H 4.475275 4.834594 4.636835 5.107257 4.684223 6 7 8 9 10 6 C 0.000000 7 H 1.084706 0.000000 8 H 1.086427 1.751801 0.000000 9 C 2.531839 2.711128 3.448115 0.000000 10 H 2.878493 2.630293 3.801504 1.076983 0.000000 11 C 1.554245 2.171270 2.161704 1.507671 2.194797 12 H 2.161704 2.539090 2.402563 2.130755 2.505082 13 H 2.171271 3.058819 2.539091 2.139903 3.071976 14 C 3.543395 3.860011 4.469990 1.315360 2.071850 15 H 3.826320 4.391206 4.633273 2.091807 3.041481 16 H 4.421259 4.561081 5.408064 2.090974 2.414953 11 12 13 14 15 11 C 0.000000 12 H 1.086427 0.000000 13 H 1.084706 1.751801 0.000000 14 C 2.506698 3.222401 2.642835 0.000000 15 H 2.767632 3.553353 2.459405 1.074422 0.000000 16 H 3.486641 4.120369 3.713019 1.073358 1.824530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492538 -0.051312 0.437023 2 1 0 1.554685 -0.018696 1.511716 3 6 0 2.030069 -1.058682 -0.216000 4 1 0 2.536883 -1.856985 0.291888 5 1 0 1.982305 -1.130001 -1.286988 6 6 0 0.751230 1.097197 -0.198950 7 1 0 0.838644 1.047303 -1.278976 8 1 0 1.194951 2.035092 0.123209 9 6 0 -1.492530 -0.051312 -0.437023 10 1 0 -1.554657 -0.018710 -1.511718 11 6 0 -0.751220 1.097197 0.198946 12 1 0 -1.194941 2.035092 -0.123216 13 1 0 -0.838635 1.047307 1.278973 14 6 0 -2.030086 -1.058665 0.216004 15 1 0 -1.982343 -1.129971 1.286994 16 1 0 -2.536902 -1.856968 -0.291882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3745082 2.3607497 1.8585638 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 219.7645717884 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= 9.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 -0.004803 0.000000 Rot= 0.547725 -0.449920 0.449959 0.543237 Ang=-113.58 deg. Keep R1 ints in memory in canonical form, NReq=4722986. 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) = -231.691381038 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16893 -11.16879 -11.16828 -11.16803 -11.15399 Alpha occ. eigenvalues -- -11.15397 -1.09859 -1.04718 -0.97614 -0.86569 Alpha occ. eigenvalues -- -0.75619 -0.75497 -0.64976 -0.63572 -0.60130 Alpha occ. eigenvalues -- -0.59130 -0.55792 -0.51649 -0.50407 -0.47106 Alpha occ. eigenvalues -- -0.46714 -0.36041 -0.35643 Alpha virt. eigenvalues -- 0.18931 0.19618 0.28537 0.29233 0.30533 Alpha virt. eigenvalues -- 0.32986 0.33159 0.35315 0.36836 0.37604 Alpha virt. eigenvalues -- 0.38402 0.38566 0.43480 0.50607 0.52719 Alpha virt. eigenvalues -- 0.59600 0.61846 0.85337 0.88868 0.93322 Alpha virt. eigenvalues -- 0.93960 0.95355 1.02010 1.03106 1.05687 Alpha virt. eigenvalues -- 1.08725 1.09187 1.11569 1.12277 1.14809 Alpha virt. eigenvalues -- 1.19743 1.22560 1.28399 1.30676 1.34668 Alpha virt. eigenvalues -- 1.34918 1.36932 1.40006 1.40318 1.44282 Alpha virt. eigenvalues -- 1.46206 1.49128 1.62667 1.63134 1.67232 Alpha virt. eigenvalues -- 1.71085 1.78625 1.97669 2.16711 2.29941 Alpha virt. eigenvalues -- 2.48241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270253 0.398645 0.547235 -0.051207 -0.054613 0.270676 2 H 0.398645 0.463115 -0.040835 -0.002181 0.002340 -0.041315 3 C 0.547235 -0.040835 5.184805 0.396245 0.399804 -0.079226 4 H -0.051207 -0.002181 0.396245 0.468146 -0.021791 0.002607 5 H -0.054613 0.002340 0.399804 -0.021791 0.470710 -0.002043 6 C 0.270676 -0.041315 -0.079226 0.002607 -0.002043 5.459818 7 H -0.049351 0.002255 0.001759 0.000050 0.002322 0.391197 8 H -0.048021 -0.000706 0.001249 -0.000061 0.000058 0.387555 9 C 0.000188 0.000125 0.000909 0.000009 0.000115 -0.092534 10 H 0.000125 0.000009 0.000004 0.000000 0.000034 -0.000069 11 C -0.092534 -0.000069 0.000686 -0.000070 -0.000016 0.244997 12 H 0.003899 -0.000037 -0.000046 0.000001 0.000000 -0.044347 13 H -0.001755 0.001856 0.000161 0.000000 0.000008 -0.041359 14 C 0.000909 0.000004 0.000136 0.000016 0.000010 0.000686 15 H 0.000115 0.000034 0.000010 0.000000 0.000001 -0.000016 16 H 0.000009 0.000000 0.000016 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.049351 -0.048021 0.000188 0.000125 -0.092534 0.003899 2 H 0.002255 -0.000706 0.000125 0.000009 -0.000069 -0.000037 3 C 0.001759 0.001249 0.000909 0.000004 0.000686 -0.000046 4 H 0.000050 -0.000061 0.000009 0.000000 -0.000070 0.000001 5 H 0.002322 0.000058 0.000115 0.000034 -0.000016 0.000000 6 C 0.391197 0.387555 -0.092534 -0.000069 0.244997 -0.044347 7 H 0.499390 -0.023396 -0.001755 0.001856 -0.041359 -0.000715 8 H -0.023396 0.504933 0.003899 -0.000037 -0.044347 -0.001653 9 C -0.001755 0.003899 5.270252 0.398644 0.270676 -0.048022 10 H 0.001856 -0.000037 0.398644 0.463116 -0.041315 -0.000706 11 C -0.041359 -0.044347 0.270676 -0.041315 5.459818 0.387555 12 H -0.000715 -0.001653 -0.048022 -0.000706 0.387555 0.504933 13 H 0.002877 -0.000715 -0.049351 0.002255 0.391197 -0.023396 14 C 0.000161 -0.000046 0.547235 -0.040835 -0.079225 0.001249 15 H 0.000008 0.000000 -0.054613 0.002340 -0.002043 0.000058 16 H 0.000000 0.000001 -0.051207 -0.002181 0.002607 -0.000061 13 14 15 16 1 C -0.001755 0.000909 0.000115 0.000009 2 H 0.001856 0.000004 0.000034 0.000000 3 C 0.000161 0.000136 0.000010 0.000016 4 H 0.000000 0.000016 0.000000 0.000000 5 H 0.000008 0.000010 0.000001 0.000000 6 C -0.041359 0.000686 -0.000016 -0.000070 7 H 0.002877 0.000161 0.000008 0.000000 8 H -0.000715 -0.000046 0.000000 0.000001 9 C -0.049351 0.547235 -0.054613 -0.051207 10 H 0.002255 -0.040835 0.002340 -0.002181 11 C 0.391197 -0.079225 -0.002043 0.002607 12 H -0.023396 0.001249 0.000058 -0.000061 13 H 0.499390 0.001759 0.002322 0.000050 14 C 0.001759 5.184805 0.399804 0.396245 15 H 0.002322 0.399804 0.470710 -0.021791 16 H 0.000050 0.396245 -0.021791 0.468146 Mulliken charges: 1 1 C -0.194572 2 H 0.216759 3 C -0.412913 4 H 0.208238 5 H 0.203058 6 C -0.456558 7 H 0.214701 8 H 0.221286 9 C -0.194571 10 H 0.216759 11 C -0.456558 12 H 0.221287 13 H 0.214701 14 C -0.412913 15 H 0.203059 16 H 0.208238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022187 3 C -0.001617 6 C -0.020571 9 C 0.022188 11 C -0.020570 14 C -0.001617 Electronic spatial extent (au): = 712.6497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3447 Z= 0.0000 Tot= 0.3447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1544 YY= -37.9703 ZZ= -36.2997 XY= 0.0000 XZ= 0.4503 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3463 YY= 0.8378 ZZ= 2.5084 XY= 0.0000 XZ= 0.4503 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.4761 ZZZ= 0.0000 XYY= 0.0001 XXY= -7.0184 XXZ= 0.0002 XZZ= 0.0000 YZZ= -0.9635 YYZ= 0.0000 XYZ= 0.4433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.2441 YYYY= -266.2334 ZZZZ= -93.3159 XXXY= 0.0006 XXXZ= 4.1882 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -0.3466 ZZZY= 0.0001 XXYY= -131.0468 XXZZ= -113.0340 YYZZ= -62.4464 XXYZ= 0.0000 YYXZ= 2.4965 ZZXY= 0.0000 N-N= 2.197645717884D+02 E-N=-9.778089308135D+02 KE= 2.312817217523D+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 0.000126943 -0.000019554 0.000049648 2 1 0.000036252 -0.000005089 0.000036100 3 6 -0.000158206 -0.000049930 -0.000369177 4 1 -0.000008153 -0.000009789 -0.000028519 5 1 -0.000039263 -0.000001207 -0.000064072 6 6 0.000043295 0.000067914 -0.000000028 7 1 -0.000006734 0.000007523 -0.000008134 8 1 0.000007492 0.000017593 0.000003065 9 6 0.000127447 0.000018286 -0.000048550 10 1 0.000036575 0.000004734 -0.000035786 11 6 0.000042577 -0.000068362 0.000000388 12 1 0.000007334 -0.000017667 -0.000003008 13 1 -0.000006881 -0.000007459 0.000008081 14 6 -0.000160642 0.000051536 0.000367815 15 1 -0.000039753 0.000001595 0.000063731 16 1 -0.000008285 0.000009875 0.000028447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369177 RMS 0.000091064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240182 RMS 0.000290302 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00664 0.00664 0.01732 0.01732 Eigenvalues --- 0.03208 0.03208 0.03208 0.03208 0.04180 Eigenvalues --- 0.04180 0.05435 0.05435 0.09146 0.09146 Eigenvalues --- 0.12705 0.12705 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27293 0.31586 0.31586 Eigenvalues --- 0.35229 0.35229 0.35432 0.35432 0.36361 Eigenvalues --- 0.36361 0.36677 0.36677 0.36809 0.36809 Eigenvalues --- 0.63102 0.63102 RFO step: Lambda=-1.25764196D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04179765 RMS(Int)= 0.00054335 Iteration 2 RMS(Cart)= 0.00080624 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 0.00000 0.00000 0.00000 0.00000 2.03520 R2 2.48567 0.00009 0.00000 0.00015 0.00015 2.48582 R3 2.84909 0.00008 0.00000 0.00024 0.00024 2.84932 R4 2.02835 0.00000 0.00000 0.00000 0.00000 2.02835 R5 2.03036 0.00001 0.00000 0.00002 0.00002 2.03039 R6 2.04980 -0.00001 0.00000 -0.00002 -0.00002 2.04978 R7 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R8 2.93710 0.00038 0.00000 0.00139 0.00139 2.93849 R9 2.03520 0.00000 0.00000 0.00000 0.00000 2.03520 R10 2.84909 0.00008 0.00000 0.00024 0.00024 2.84932 R11 2.48567 0.00009 0.00000 0.00015 0.00015 2.48582 R12 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R13 2.04980 -0.00001 0.00000 -0.00002 -0.00002 2.04978 R14 2.03036 0.00001 0.00000 0.00002 0.00002 2.03039 R15 2.02835 0.00000 0.00000 0.00000 0.00000 2.02835 A1 2.08865 0.00006 0.00000 0.00033 0.00032 2.08897 A2 2.01112 0.00009 0.00000 0.00045 0.00043 2.01155 A3 2.18330 -0.00015 0.00000 -0.00064 -0.00065 2.18265 A4 2.12662 0.00002 0.00000 0.00014 0.00014 2.12675 A5 2.12650 -0.00001 0.00000 -0.00008 -0.00008 2.12642 A6 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 A7 1.92340 -0.00046 0.00000 -0.00091 -0.00092 1.92247 A8 1.90893 -0.00030 0.00000 -0.00184 -0.00183 1.90710 A9 1.94692 0.00124 0.00000 0.00619 0.00619 1.95311 A10 1.87763 0.00016 0.00000 -0.00109 -0.00109 1.87654 A11 1.91007 -0.00014 0.00000 0.00122 0.00121 1.91128 A12 1.89536 -0.00055 0.00000 -0.00388 -0.00388 1.89149 A13 2.01112 0.00009 0.00000 0.00045 0.00043 2.01155 A14 2.08865 0.00006 0.00000 0.00034 0.00032 2.08897 A15 2.18331 -0.00015 0.00000 -0.00064 -0.00065 2.18265 A16 1.94692 0.00124 0.00000 0.00619 0.00619 1.95311 A17 1.89536 -0.00055 0.00000 -0.00388 -0.00388 1.89149 A18 1.91007 -0.00014 0.00000 0.00122 0.00121 1.91128 A19 1.90893 -0.00030 0.00000 -0.00184 -0.00183 1.90710 A20 1.92340 -0.00046 0.00000 -0.00091 -0.00092 1.92247 A21 1.87763 0.00016 0.00000 -0.00109 -0.00109 1.87654 A22 2.12650 -0.00001 0.00000 -0.00008 -0.00008 2.12642 A23 2.12662 0.00002 0.00000 0.00014 0.00014 2.12675 A24 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 D1 -0.00323 0.00007 0.00000 0.00484 0.00484 0.00161 D2 3.13362 0.00016 0.00000 0.00758 0.00758 3.14120 D3 -3.12789 -0.00012 0.00000 -0.00632 -0.00632 -3.13421 D4 0.00896 -0.00003 0.00000 -0.00358 -0.00358 0.00538 D5 3.02420 -0.00009 0.00000 0.02236 0.02236 3.04656 D6 0.96347 0.00016 0.00000 0.02535 0.02535 0.98882 D7 -1.13360 0.00026 0.00000 0.02747 0.02747 -1.10613 D8 -0.13366 0.00010 0.00000 0.03308 0.03308 -0.10058 D9 -2.19439 0.00035 0.00000 0.03607 0.03606 -2.15832 D10 1.99173 0.00045 0.00000 0.03819 0.03819 2.02992 D11 -1.22215 -0.00002 0.00000 0.02034 0.02033 -1.20182 D12 2.95600 -0.00006 0.00000 0.02131 0.02131 2.97731 D13 0.91092 0.00014 0.00000 0.02415 0.02415 0.93507 D14 0.91092 0.00014 0.00000 0.02415 0.02415 0.93507 D15 -1.19411 0.00009 0.00000 0.02512 0.02513 -1.16898 D16 3.04400 0.00029 0.00000 0.02796 0.02797 3.07197 D17 2.95600 -0.00006 0.00000 0.02131 0.02131 2.97731 D18 0.85096 -0.00010 0.00000 0.02228 0.02229 0.87325 D19 -1.19411 0.00009 0.00000 0.02512 0.02513 -1.16898 D20 -1.13357 0.00026 0.00000 0.02746 0.02746 -1.10611 D21 0.96350 0.00016 0.00000 0.02534 0.02534 0.98884 D22 3.02422 -0.00009 0.00000 0.02235 0.02235 3.04657 D23 1.99175 0.00045 0.00000 0.03818 0.03818 2.02994 D24 -2.19436 0.00035 0.00000 0.03606 0.03606 -2.15830 D25 -0.13364 0.00010 0.00000 0.03307 0.03307 -0.10057 D26 3.13362 0.00016 0.00000 0.00758 0.00758 3.14120 D27 -0.00323 0.00007 0.00000 0.00484 0.00484 0.00161 D28 0.00896 -0.00003 0.00000 -0.00358 -0.00358 0.00538 D29 -3.12789 -0.00012 0.00000 -0.00632 -0.00632 -3.13421 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.144587 0.001800 NO RMS Displacement 0.041685 0.001200 NO Predicted change in Energy=-6.396124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073301 0.703955 -1.387233 2 1 0 0.071481 1.768010 -1.220883 3 6 0 1.050504 0.153661 -2.074713 4 1 0 1.856453 0.735920 -2.479084 5 1 0 1.086870 -0.903892 -2.260907 6 6 0 -1.086712 -0.043992 -0.780275 7 1 0 -1.055082 -1.086901 -1.076773 8 1 0 -2.017487 0.373995 -1.153457 9 6 0 0.055261 -0.704588 1.387742 10 1 0 0.044289 -1.768578 1.221328 11 6 0 -1.092430 0.054735 0.771557 12 1 0 -2.030235 -0.354040 1.137268 13 1 0 -1.052890 1.097294 1.068339 14 6 0 1.032305 -0.163931 2.083052 15 1 0 1.077598 0.893217 2.269585 16 1 0 1.829213 -0.754093 2.493833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076981 0.000000 3 C 1.315439 2.072109 0.000000 4 H 2.091123 2.415451 1.073357 0.000000 5 H 2.091841 3.041665 1.074434 1.824512 0.000000 6 C 1.507797 2.195198 2.506458 3.486608 2.766976 7 H 2.139345 3.072528 2.639767 3.710281 2.454307 8 H 2.129535 2.512292 3.210893 4.110436 3.535035 9 C 3.112042 3.594291 3.703471 4.502411 3.796917 10 H 3.594280 4.297975 3.946056 4.821774 3.736391 11 C 2.537871 2.873990 3.564156 4.441463 3.855406 12 H 3.452147 3.805415 4.479457 5.419627 4.643950 13 H 2.729991 2.637159 3.897883 4.602074 4.434771 14 C 3.703484 3.946082 4.169917 4.722504 4.406870 15 H 3.796939 3.736429 4.406881 4.814688 4.873915 16 H 4.502422 4.821798 4.722501 5.191415 4.814672 6 7 8 9 10 6 C 0.000000 7 H 1.084698 0.000000 8 H 1.086425 1.751092 0.000000 9 C 2.537871 2.729992 3.452147 0.000000 10 H 2.873983 2.637151 3.805410 1.076981 0.000000 11 C 1.554980 2.172798 2.159476 1.507797 2.195198 12 H 2.159476 2.527842 2.403668 2.129534 2.512297 13 H 2.172798 3.061407 2.527842 2.139345 3.072528 14 C 3.564163 3.897890 4.479462 1.315439 2.072109 15 H 3.855417 4.434782 4.643959 2.091842 3.041665 16 H 4.441469 4.602080 5.419632 2.091123 2.415451 11 12 13 14 15 11 C 0.000000 12 H 1.086425 0.000000 13 H 1.084698 1.751092 0.000000 14 C 2.506458 3.210888 2.639767 0.000000 15 H 2.766976 3.535027 2.454306 1.074434 0.000000 16 H 3.486608 4.110432 3.710281 1.073357 1.824512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490479 -0.064204 0.446858 2 1 0 1.515599 -0.057802 1.523527 3 6 0 2.074079 -1.041353 -0.212666 4 1 0 2.579236 -1.842797 0.291912 5 1 0 2.069808 -1.082187 -1.286315 6 6 0 0.754847 1.089671 -0.186285 7 1 0 0.861702 1.054084 -1.265121 8 1 0 1.191803 2.023980 0.154970 9 6 0 -1.490473 -0.064205 -0.446858 10 1 0 -1.515581 -0.057814 -1.523527 11 6 0 -0.754841 1.089671 0.186283 12 1 0 -1.191798 2.023979 -0.154975 13 1 0 -0.861697 1.054086 1.265118 14 6 0 -2.074089 -1.041343 0.212669 15 1 0 -2.069830 -1.082168 1.286318 16 1 0 -2.579247 -1.842788 -0.291907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4638284 2.3030406 1.8337074 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 219.3225093493 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= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.003961 -0.000001 Ang= -0.45 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=4722905. 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) = -231.691482554 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075123 0.000003539 0.000054024 2 1 0.000231590 -0.000075705 0.000327124 3 6 -0.000172791 0.000002057 -0.000333353 4 1 -0.000036950 -0.000005822 -0.000030615 5 1 0.000078963 -0.000049597 0.000101220 6 6 0.000001109 0.000106854 0.000568186 7 1 0.000086596 -0.000081491 0.000165303 8 1 -0.000116842 0.000009270 -0.000099543 9 6 -0.000074714 -0.000002869 -0.000054646 10 1 0.000234906 0.000073407 -0.000325171 11 6 0.000004584 -0.000106844 -0.000568141 12 1 -0.000117698 -0.000008113 0.000098542 13 1 0.000088673 0.000080639 -0.000164578 14 6 -0.000175409 -0.000000325 0.000331882 15 1 0.000080233 0.000048807 -0.000100548 16 1 -0.000037126 0.000006192 0.000030311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568186 RMS 0.000175175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745066 RMS 0.000134565 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.02D-04 DEPred=-6.40D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.9022D-01 Trust test= 1.59D+00 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 0 Eigenvalues --- 0.00110 0.00337 0.00664 0.01732 0.01912 Eigenvalues --- 0.03206 0.03208 0.03208 0.03342 0.04141 Eigenvalues --- 0.04433 0.05430 0.05605 0.09201 0.09265 Eigenvalues --- 0.12744 0.12749 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21923 0.21962 Eigenvalues --- 0.22000 0.23635 0.31057 0.31586 0.32657 Eigenvalues --- 0.35229 0.35401 0.35432 0.35597 0.36361 Eigenvalues --- 0.36371 0.36677 0.36689 0.36809 0.36815 Eigenvalues --- 0.63092 0.63102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.30611731D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.56271 -1.56271 Iteration 1 RMS(Cart)= 0.13812110 RMS(Int)= 0.00728304 Iteration 2 RMS(Cart)= 0.01000170 RMS(Int)= 0.00003477 Iteration 3 RMS(Cart)= 0.00003908 RMS(Int)= 0.00001942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 -0.00002 -0.00001 -0.00017 -0.00018 2.03502 R2 2.48582 0.00006 0.00023 0.00025 0.00048 2.48630 R3 2.84932 -0.00009 0.00037 -0.00074 -0.00037 2.84896 R4 2.02835 -0.00002 0.00000 -0.00013 -0.00014 2.02821 R5 2.03039 0.00003 0.00003 0.00024 0.00027 2.03066 R6 2.04978 0.00004 -0.00002 0.00026 0.00023 2.05002 R7 2.05305 0.00014 0.00000 0.00100 0.00100 2.05404 R8 2.93849 -0.00075 0.00217 -0.00703 -0.00486 2.93363 R9 2.03520 -0.00002 -0.00001 -0.00017 -0.00018 2.03502 R10 2.84932 -0.00009 0.00037 -0.00074 -0.00037 2.84896 R11 2.48582 0.00006 0.00023 0.00025 0.00048 2.48630 R12 2.05305 0.00014 0.00000 0.00100 0.00100 2.05404 R13 2.04978 0.00004 -0.00002 0.00026 0.00024 2.05002 R14 2.03039 0.00003 0.00003 0.00024 0.00027 2.03066 R15 2.02835 -0.00002 0.00000 -0.00013 -0.00014 2.02821 A1 2.08897 0.00004 0.00050 0.00033 0.00078 2.08975 A2 2.01155 0.00008 0.00068 0.00103 0.00166 2.01321 A3 2.18265 -0.00012 -0.00102 -0.00138 -0.00245 2.18020 A4 2.12675 0.00000 0.00021 -0.00009 0.00012 2.12688 A5 2.12642 0.00001 -0.00013 0.00020 0.00007 2.12649 A6 2.03001 -0.00001 -0.00007 -0.00013 -0.00020 2.02981 A7 1.92247 -0.00007 -0.00144 -0.00185 -0.00333 1.91914 A8 1.90710 0.00006 -0.00286 0.00252 -0.00032 1.90678 A9 1.95311 0.00010 0.00967 0.00084 0.01050 1.96361 A10 1.87654 0.00005 -0.00171 0.00115 -0.00057 1.87597 A11 1.91128 -0.00003 0.00189 -0.00135 0.00051 1.91180 A12 1.89149 -0.00010 -0.00606 -0.00125 -0.00731 1.88418 A13 2.01155 0.00008 0.00068 0.00103 0.00166 2.01321 A14 2.08897 0.00004 0.00050 0.00033 0.00078 2.08975 A15 2.18265 -0.00012 -0.00102 -0.00138 -0.00245 2.18020 A16 1.95311 0.00010 0.00967 0.00084 0.01050 1.96361 A17 1.89149 -0.00010 -0.00606 -0.00125 -0.00730 1.88418 A18 1.91128 -0.00003 0.00189 -0.00135 0.00051 1.91179 A19 1.90710 0.00006 -0.00286 0.00252 -0.00032 1.90678 A20 1.92247 -0.00007 -0.00144 -0.00185 -0.00333 1.91914 A21 1.87654 0.00005 -0.00171 0.00115 -0.00057 1.87597 A22 2.12642 0.00001 -0.00013 0.00020 0.00007 2.12649 A23 2.12675 0.00000 0.00021 -0.00009 0.00012 2.12688 A24 2.03001 -0.00001 -0.00007 -0.00013 -0.00020 2.02981 D1 0.00161 -0.00005 0.00756 -0.00482 0.00274 0.00435 D2 3.14120 -0.00013 0.01185 -0.01102 0.00082 -3.14117 D3 -3.13421 -0.00003 -0.00988 -0.00122 -0.01110 3.13788 D4 0.00538 -0.00010 -0.00559 -0.00742 -0.01302 -0.00764 D5 3.04656 0.00021 0.03494 0.07037 0.10532 -3.13131 D6 0.98882 0.00016 0.03961 0.06856 0.10816 1.09698 D7 -1.10613 0.00019 0.04293 0.06792 0.11084 -0.99529 D8 -0.10058 0.00019 0.05170 0.06691 0.11861 0.01803 D9 -2.15832 0.00014 0.05636 0.06510 0.12146 -2.03686 D10 2.02992 0.00017 0.05968 0.06446 0.12413 2.15405 D11 -1.20182 0.00014 0.03177 0.07071 0.10244 -1.09938 D12 2.97731 0.00007 0.03330 0.06789 0.10118 3.07849 D13 0.93507 0.00009 0.03774 0.06798 0.10570 1.04078 D14 0.93507 0.00009 0.03774 0.06798 0.10571 1.04078 D15 -1.16898 0.00002 0.03927 0.06516 0.10445 -1.06454 D16 3.07197 0.00004 0.04370 0.06525 0.10897 -3.10225 D17 2.97731 0.00007 0.03330 0.06789 0.10118 3.07849 D18 0.87325 0.00001 0.03483 0.06507 0.09992 0.97318 D19 -1.16898 0.00002 0.03927 0.06516 0.10445 -1.06454 D20 -1.10611 0.00019 0.04292 0.06790 0.11081 -0.99530 D21 0.98884 0.00016 0.03960 0.06854 0.10814 1.09698 D22 3.04657 0.00021 0.03493 0.07036 0.10530 -3.13131 D23 2.02994 0.00017 0.05967 0.06444 0.12411 2.15404 D24 -2.15830 0.00014 0.05634 0.06508 0.12143 -2.03687 D25 -0.10057 0.00019 0.05168 0.06690 0.11859 0.01802 D26 3.14120 -0.00013 0.01184 -0.01102 0.00082 -3.14117 D27 0.00161 -0.00005 0.00756 -0.00482 0.00274 0.00435 D28 0.00538 -0.00010 -0.00559 -0.00742 -0.01301 -0.00763 D29 -3.13421 -0.00003 -0.00988 -0.00122 -0.01110 3.13788 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.425277 0.001800 NO RMS Displacement 0.137064 0.001200 NO Predicted change in Energy=-1.573840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127435 0.670865 -1.381521 2 1 0 0.240997 1.706891 -1.110527 3 6 0 0.997668 0.109466 -2.193051 4 1 0 1.829693 0.654452 -2.596366 5 1 0 0.916657 -0.921243 -2.485954 6 6 0 -1.066037 -0.026593 -0.779821 7 1 0 -1.089973 -1.062673 -1.100452 8 1 0 -1.976285 0.447264 -1.138118 9 6 0 0.109754 -0.672036 1.382475 10 1 0 0.215258 -1.709145 1.112366 11 6 0 -1.071930 0.037129 0.771269 12 1 0 -1.989644 -0.427715 1.122252 13 1 0 -1.088216 1.073408 1.091738 14 6 0 0.978962 -0.119208 2.200957 15 1 0 0.905779 0.912264 2.493234 16 1 0 1.802320 -0.672352 2.610897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076886 0.000000 3 C 1.315696 2.072722 0.000000 4 H 2.091363 2.416464 1.073283 0.000000 5 H 2.092236 3.042269 1.074577 1.824456 0.000000 6 C 1.507603 2.196058 2.504918 3.485529 2.764483 7 H 2.136876 3.072795 2.631716 3.702800 2.442577 8 H 2.129526 2.550248 3.173545 4.081040 3.472547 9 C 3.073007 3.448418 3.766103 4.533094 3.959538 10 H 3.448425 4.075686 3.852959 4.684835 3.749754 11 C 2.544525 2.837788 3.616029 4.487925 3.934776 12 H 3.458003 3.810198 4.494868 5.439351 4.659325 13 H 2.785114 2.649166 4.008733 4.721422 4.560486 14 C 3.766094 3.852942 4.399994 4.933214 4.755447 15 H 3.959523 3.749729 4.755439 5.179200 5.306052 16 H 4.533087 4.684819 4.933216 5.373709 5.179212 6 7 8 9 10 6 C 0.000000 7 H 1.084823 0.000000 8 H 1.086954 1.751250 0.000000 9 C 2.544525 2.785116 3.458003 0.000000 10 H 2.837793 2.649172 3.810202 1.076886 0.000000 11 C 1.552409 2.170997 2.152168 1.507603 2.196058 12 H 2.152169 2.480523 2.423848 2.129526 2.550246 13 H 2.170997 3.060808 2.480521 2.136875 3.072795 14 C 3.616025 4.008731 4.494864 1.315696 2.072722 15 H 3.934768 4.560481 4.659318 2.092236 3.042269 16 H 4.487922 4.721421 5.439349 2.091363 2.416465 11 12 13 14 15 11 C 0.000000 12 H 1.086954 0.000000 13 H 1.084823 1.751250 0.000000 14 C 2.504917 3.173548 2.631715 0.000000 15 H 2.764482 3.472552 2.442576 1.074577 0.000000 16 H 3.485529 4.081042 3.702799 1.073283 1.824456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462693 -0.113779 0.470497 2 1 0 1.340570 -0.223318 1.534814 3 6 0 2.191281 -0.983513 -0.195668 4 1 0 2.671075 -1.811222 0.290781 5 1 0 2.335994 -0.906410 -1.257662 6 6 0 0.763368 1.073825 -0.140575 7 1 0 0.935043 1.093938 -1.211538 8 1 0 1.180483 1.987823 0.274263 9 6 0 -1.462696 -0.113776 -0.470498 10 1 0 -1.340582 -0.223307 -1.534817 11 6 0 -0.763370 1.073825 0.140577 12 1 0 -1.180485 1.987825 -0.274256 13 1 0 -0.935044 1.093934 1.211541 14 6 0 -2.191276 -0.983518 0.195667 15 1 0 -2.335979 -0.906424 1.257662 16 1 0 -2.671071 -1.811225 -0.290785 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7526497 2.1776966 1.7788186 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 218.5990044896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000002 0.013433 -0.000001 Ang= -1.54 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=4722959. 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) = -231.691627896 A.U. after 12 cycles NFock= 12 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 -0.000138675 0.000466098 0.000090774 2 1 0.000276405 -0.000149499 0.000275652 3 6 0.000113850 -0.000023737 0.000169733 4 1 -0.000080326 0.000047441 -0.000073561 5 1 0.000059859 -0.000036901 0.000046788 6 6 -0.000299349 -0.000324083 0.000630465 7 1 0.000078492 -0.000115965 0.000084261 8 1 -0.000015229 -0.000215445 -0.000422738 9 6 -0.000142488 -0.000464636 -0.000091970 10 1 0.000280026 0.000146744 -0.000273405 11 6 -0.000291092 0.000327034 -0.000632856 12 1 -0.000016467 0.000215570 0.000422565 13 1 0.000080314 0.000115163 -0.000083580 14 6 0.000115450 0.000022553 -0.000168745 15 1 0.000060576 0.000036300 -0.000046272 16 1 -0.000081345 -0.000046637 0.000072889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632856 RMS 0.000235156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001520487 RMS 0.000348647 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.45D-04 DEPred=-1.57D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 6.5627D-01 1.5196D+00 Trust test= 9.23D-01 RLast= 5.07D-01 DXMaxT set to 6.56D-01 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00308 0.00664 0.01731 0.01921 Eigenvalues --- 0.03208 0.03208 0.03208 0.03338 0.04081 Eigenvalues --- 0.04379 0.05425 0.05604 0.09288 0.09397 Eigenvalues --- 0.12808 0.12918 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21963 0.21975 Eigenvalues --- 0.22000 0.24848 0.31354 0.31586 0.32976 Eigenvalues --- 0.35229 0.35398 0.35432 0.35618 0.36361 Eigenvalues --- 0.36374 0.36677 0.36689 0.36809 0.36815 Eigenvalues --- 0.63093 0.63102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.68330658D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93250 -0.43653 0.50403 Iteration 1 RMS(Cart)= 0.02455476 RMS(Int)= 0.00021974 Iteration 2 RMS(Cart)= 0.00040583 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03502 -0.00005 0.00001 -0.00010 -0.00008 2.03494 R2 2.48630 -0.00002 -0.00011 0.00006 -0.00005 2.48625 R3 2.84896 0.00012 -0.00010 0.00063 0.00054 2.84950 R4 2.02821 -0.00001 0.00001 -0.00001 0.00000 2.02821 R5 2.03066 0.00002 -0.00003 0.00003 0.00000 2.03066 R6 2.05002 0.00008 -0.00001 0.00018 0.00017 2.05019 R7 2.05404 0.00006 -0.00007 0.00003 -0.00004 2.05400 R8 2.93363 -0.00079 -0.00037 -0.00071 -0.00108 2.93255 R9 2.03502 -0.00005 0.00001 -0.00010 -0.00008 2.03494 R10 2.84896 0.00012 -0.00009 0.00063 0.00054 2.84950 R11 2.48630 -0.00002 -0.00011 0.00006 -0.00005 2.48625 R12 2.05404 0.00006 -0.00007 0.00003 -0.00004 2.05400 R13 2.05002 0.00008 -0.00001 0.00018 0.00017 2.05019 R14 2.03066 0.00002 -0.00003 0.00003 0.00000 2.03066 R15 2.02821 -0.00001 0.00001 -0.00001 0.00000 2.02821 A1 2.08975 -0.00010 -0.00021 -0.00034 -0.00053 2.08922 A2 2.01321 0.00003 -0.00033 0.00043 0.00012 2.01333 A3 2.18020 0.00006 0.00049 -0.00008 0.00043 2.18064 A4 2.12688 -0.00005 -0.00008 -0.00017 -0.00025 2.12663 A5 2.12649 0.00004 0.00004 0.00017 0.00021 2.12670 A6 2.02981 0.00000 0.00004 0.00001 0.00004 2.02985 A7 1.91914 0.00054 0.00069 0.00056 0.00127 1.92042 A8 1.90678 0.00025 0.00095 -0.00085 0.00009 1.90687 A9 1.96361 -0.00152 -0.00383 -0.00210 -0.00592 1.95769 A10 1.87597 -0.00028 0.00059 -0.00091 -0.00031 1.87565 A11 1.91180 0.00027 -0.00064 0.00097 0.00034 1.91213 A12 1.88418 0.00079 0.00245 0.00238 0.00482 1.88900 A13 2.01321 0.00003 -0.00033 0.00043 0.00012 2.01333 A14 2.08975 -0.00010 -0.00021 -0.00034 -0.00053 2.08922 A15 2.18020 0.00006 0.00049 -0.00008 0.00043 2.18064 A16 1.96361 -0.00152 -0.00383 -0.00210 -0.00592 1.95769 A17 1.88418 0.00079 0.00245 0.00238 0.00482 1.88900 A18 1.91179 0.00027 -0.00064 0.00097 0.00034 1.91213 A19 1.90678 0.00025 0.00095 -0.00085 0.00009 1.90687 A20 1.91914 0.00054 0.00069 0.00056 0.00127 1.92042 A21 1.87597 -0.00028 0.00059 -0.00090 -0.00031 1.87565 A22 2.12649 0.00004 0.00004 0.00017 0.00021 2.12670 A23 2.12688 -0.00005 -0.00008 -0.00017 -0.00025 2.12663 A24 2.02981 0.00000 0.00004 0.00001 0.00004 2.02985 D1 0.00435 -0.00019 -0.00262 -0.00341 -0.00603 -0.00168 D2 -3.14117 -0.00016 -0.00388 0.00041 -0.00347 3.13855 D3 3.13788 -0.00001 0.00393 -0.00277 0.00117 3.13905 D4 -0.00764 0.00002 0.00268 0.00105 0.00373 -0.00391 D5 -3.13131 0.00028 -0.01838 0.02120 0.00282 -3.12848 D6 1.09698 0.00015 -0.02008 0.02248 0.00241 1.09939 D7 -0.99529 -0.00004 -0.02133 0.02140 0.00008 -0.99521 D8 0.01803 0.00010 -0.02468 0.02059 -0.00409 0.01394 D9 -2.03686 -0.00003 -0.02638 0.02187 -0.00451 -2.04137 D10 2.15405 -0.00021 -0.02763 0.02079 -0.00684 2.14721 D11 -1.09938 -0.00003 -0.01716 -0.01755 -0.03470 -1.13408 D12 3.07849 0.00007 -0.01757 -0.01679 -0.03435 3.04414 D13 1.04078 -0.00019 -0.01931 -0.01757 -0.03688 1.00390 D14 1.04078 -0.00019 -0.01931 -0.01757 -0.03688 1.00390 D15 -1.06454 -0.00008 -0.01972 -0.01681 -0.03653 -1.10107 D16 -3.10225 -0.00034 -0.02145 -0.01759 -0.03906 -3.14130 D17 3.07849 0.00007 -0.01757 -0.01679 -0.03435 3.04414 D18 0.97318 0.00017 -0.01798 -0.01603 -0.03401 0.93917 D19 -1.06454 -0.00008 -0.01972 -0.01681 -0.03653 -1.10107 D20 -0.99530 -0.00004 -0.02132 0.02140 0.00008 -0.99521 D21 1.09698 0.00015 -0.02007 0.02248 0.00241 1.09938 D22 -3.13131 0.00028 -0.01838 0.02120 0.00283 -3.12849 D23 2.15404 -0.00021 -0.02762 0.02079 -0.00683 2.14721 D24 -2.03687 -0.00003 -0.02637 0.02186 -0.00450 -2.04138 D25 0.01802 0.00010 -0.02467 0.02059 -0.00409 0.01394 D26 -3.14117 -0.00016 -0.00388 0.00041 -0.00347 3.13855 D27 0.00435 -0.00019 -0.00262 -0.00340 -0.00603 -0.00168 D28 -0.00763 0.00002 0.00268 0.00105 0.00373 -0.00391 D29 3.13788 -0.00001 0.00393 -0.00277 0.00117 3.13905 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.059330 0.001800 NO RMS Displacement 0.024523 0.001200 NO Predicted change in Energy=-2.514153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116250 0.675728 -1.382993 2 1 0 0.210657 1.716180 -1.121963 3 6 0 1.003963 0.120281 -2.179501 4 1 0 1.828168 0.676154 -2.584009 5 1 0 0.944661 -0.915320 -2.460097 6 6 0 -1.067588 -0.036676 -0.779060 7 1 0 -1.071634 -1.077124 -1.086442 8 1 0 -1.984520 0.415948 -1.147554 9 6 0 0.098512 -0.676788 1.383855 10 1 0 0.184740 -1.718132 1.123552 11 6 0 -1.073374 0.047228 0.770497 12 1 0 -1.997644 -0.396319 1.131624 13 1 0 -1.069622 1.087678 1.077877 14 6 0 0.985259 -0.130085 2.187459 15 1 0 0.933927 0.906062 2.467608 16 1 0 1.800681 -0.694041 2.598527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076842 0.000000 3 C 1.315668 2.072346 0.000000 4 H 2.091197 2.415694 1.073283 0.000000 5 H 2.092332 3.042065 1.074579 1.824481 0.000000 6 C 1.507888 2.196359 2.505433 3.485881 2.765329 7 H 2.138107 3.073773 2.633754 3.704800 2.445108 8 H 2.129825 2.551482 3.175432 4.082610 3.474931 9 C 3.079783 3.466699 3.762004 4.534987 3.943201 10 H 3.466702 4.103353 3.867952 4.709509 3.750270 11 C 2.539239 2.831173 3.608761 4.479643 3.928829 12 H 3.455594 3.797091 4.498896 5.439942 4.671935 13 H 2.762585 2.621722 3.980719 4.687851 4.537246 14 C 3.761999 3.867943 4.374172 4.911968 4.713600 15 H 3.943193 3.750257 4.713595 5.135305 5.253554 16 H 4.534983 4.709500 4.911969 5.360678 5.135310 6 7 8 9 10 6 C 0.000000 7 H 1.084912 0.000000 8 H 1.086932 1.751103 0.000000 9 C 2.539239 2.762585 3.455594 0.000000 10 H 2.831175 2.621724 3.797092 1.076842 0.000000 11 C 1.551837 2.170804 2.155240 1.507888 2.196359 12 H 2.155240 2.498160 2.419629 2.129825 2.551481 13 H 2.170804 3.061152 2.498160 2.138107 3.073773 14 C 3.608759 3.980718 4.498894 1.315668 2.072346 15 H 3.928825 4.537243 4.671931 2.092332 3.042065 16 H 4.479641 4.687850 5.439940 2.091197 2.415694 11 12 13 14 15 11 C 0.000000 12 H 1.086932 0.000000 13 H 1.084912 1.751103 0.000000 14 C 2.505432 3.175433 2.633753 0.000000 15 H 2.765329 3.474933 2.445107 1.074579 0.000000 16 H 3.485881 4.082611 3.704800 1.073283 1.824481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467345 -0.103959 0.467077 2 1 0 1.361432 -0.194280 1.534885 3 6 0 2.178387 -0.991204 -0.194888 4 1 0 2.663554 -1.811035 0.299507 5 1 0 2.304529 -0.935884 -1.260603 6 6 0 0.760360 1.073927 -0.154599 7 1 0 0.912552 1.074076 -1.228783 8 1 0 1.186684 1.994547 0.235439 9 6 0 -1.467347 -0.103958 -0.467077 10 1 0 -1.361438 -0.194274 -1.534886 11 6 0 -0.760362 1.073927 0.154601 12 1 0 -1.186685 1.994548 -0.235435 13 1 0 -0.912553 1.074074 1.228785 14 6 0 -2.178384 -0.991207 0.194887 15 1 0 -2.304521 -0.935892 1.260603 16 1 0 -2.663551 -1.811037 -0.299509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228842 2.1905813 1.7856259 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 218.7136204852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001878 0.000000 Ang= 0.22 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=4722959. 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) = -231.691659828 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000214037 -0.000125595 0.000081229 2 1 0.000013030 -0.000035376 0.000096583 3 6 -0.000062376 0.000073890 -0.000123606 4 1 0.000016068 -0.000002494 0.000016205 5 1 0.000050747 -0.000013690 0.000054757 6 6 -0.000280999 0.000154357 0.000361940 7 1 0.000060986 0.000000046 0.000048932 8 1 -0.000013045 -0.000055537 -0.000155255 9 6 0.000215963 0.000123485 -0.000079520 10 1 0.000014155 0.000035235 -0.000096474 11 6 -0.000279627 -0.000151572 -0.000364174 12 1 -0.000013739 0.000055674 0.000155139 13 1 0.000061362 -0.000000654 -0.000048442 14 6 -0.000064084 -0.000073285 0.000123088 15 1 0.000051309 0.000013186 -0.000054335 16 1 0.000016212 0.000002329 -0.000016068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364174 RMS 0.000125353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455110 RMS 0.000120387 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-05 DEPred=-2.51D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.1037D+00 3.2974D-01 Trust test= 1.27D+00 RLast= 1.10D-01 DXMaxT set to 6.56D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00134 0.00317 0.00664 0.01731 0.01930 Eigenvalues --- 0.03208 0.03208 0.03239 0.03343 0.04113 Eigenvalues --- 0.04323 0.05424 0.05521 0.09162 0.09242 Eigenvalues --- 0.12591 0.12773 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.20291 0.21966 Eigenvalues --- 0.22000 0.22470 0.28728 0.31586 0.32017 Eigenvalues --- 0.35229 0.35327 0.35432 0.35454 0.36360 Eigenvalues --- 0.36361 0.36677 0.36682 0.36809 0.36812 Eigenvalues --- 0.63094 0.63102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.77144720D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16879 0.06024 -0.66626 0.43722 Iteration 1 RMS(Cart)= 0.01264648 RMS(Int)= 0.00007962 Iteration 2 RMS(Cart)= 0.00010652 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03494 -0.00001 -0.00005 -0.00001 -0.00006 2.03488 R2 2.48625 0.00001 0.00004 0.00002 0.00006 2.48631 R3 2.84950 0.00008 -0.00010 0.00066 0.00057 2.85006 R4 2.02821 0.00000 -0.00003 0.00004 0.00001 2.02822 R5 2.03066 0.00000 0.00005 -0.00006 0.00000 2.03066 R6 2.05019 -0.00001 0.00009 -0.00009 0.00000 2.05019 R7 2.05400 0.00004 0.00022 -0.00010 0.00013 2.05413 R8 2.93255 -0.00038 -0.00190 0.00039 -0.00151 2.93103 R9 2.03494 -0.00001 -0.00005 -0.00001 -0.00006 2.03488 R10 2.84950 0.00008 -0.00010 0.00066 0.00057 2.85006 R11 2.48625 0.00001 0.00004 0.00002 0.00006 2.48631 R12 2.05400 0.00004 0.00022 -0.00010 0.00013 2.05413 R13 2.05019 -0.00001 0.00009 -0.00009 0.00000 2.05019 R14 2.03066 0.00000 0.00005 -0.00006 0.00000 2.03066 R15 2.02821 0.00000 -0.00003 0.00004 0.00001 2.02822 A1 2.08922 -0.00002 -0.00005 -0.00007 -0.00010 2.08912 A2 2.01333 -0.00012 0.00021 -0.00075 -0.00053 2.01280 A3 2.18064 0.00014 -0.00020 0.00082 0.00063 2.18127 A4 2.12663 -0.00001 -0.00007 -0.00002 -0.00009 2.12654 A5 2.12670 0.00001 0.00009 0.00006 0.00014 2.12685 A6 2.02985 -0.00001 -0.00002 -0.00004 -0.00006 2.02979 A7 1.92042 0.00009 -0.00014 -0.00085 -0.00099 1.91943 A8 1.90687 0.00012 0.00074 0.00013 0.00087 1.90774 A9 1.95769 -0.00046 -0.00130 -0.00101 -0.00230 1.95538 A10 1.87565 -0.00008 0.00029 -0.00052 -0.00023 1.87543 A11 1.91213 0.00007 -0.00035 0.00014 -0.00021 1.91192 A12 1.88900 0.00026 0.00084 0.00218 0.00301 1.89201 A13 2.01333 -0.00012 0.00021 -0.00075 -0.00053 2.01280 A14 2.08922 -0.00002 -0.00005 -0.00007 -0.00010 2.08912 A15 2.18064 0.00014 -0.00020 0.00082 0.00063 2.18127 A16 1.95769 -0.00046 -0.00130 -0.00101 -0.00230 1.95538 A17 1.88900 0.00026 0.00084 0.00218 0.00301 1.89201 A18 1.91213 0.00007 -0.00035 0.00014 -0.00021 1.91192 A19 1.90687 0.00012 0.00074 0.00013 0.00087 1.90774 A20 1.92042 0.00009 -0.00014 -0.00085 -0.00099 1.91943 A21 1.87565 -0.00008 0.00029 -0.00052 -0.00023 1.87543 A22 2.12670 0.00001 0.00009 0.00006 0.00014 2.12685 A23 2.12663 -0.00001 -0.00007 -0.00002 -0.00009 2.12654 A24 2.02985 -0.00001 -0.00002 -0.00004 -0.00006 2.02979 D1 -0.00168 0.00001 -0.00251 0.00230 -0.00020 -0.00188 D2 3.13855 -0.00008 -0.00371 0.00222 -0.00149 3.13706 D3 3.13905 0.00003 0.00042 -0.00093 -0.00051 3.13853 D4 -0.00391 -0.00005 -0.00079 -0.00101 -0.00180 -0.00571 D5 -3.12848 0.00010 0.01482 0.00081 0.01563 -3.11285 D6 1.09939 0.00006 0.01410 0.00187 0.01597 1.11536 D7 -0.99521 -0.00005 0.01339 -0.00031 0.01308 -0.98213 D8 0.01394 0.00008 0.01201 0.00392 0.01593 0.02987 D9 -2.04137 0.00004 0.01129 0.00498 0.01626 -2.02511 D10 2.14721 -0.00007 0.01058 0.00280 0.01338 2.16059 D11 -1.13408 0.00014 0.00872 0.00362 0.01234 -1.12174 D12 3.04414 0.00010 0.00806 0.00262 0.01068 3.05482 D13 1.00390 0.00001 0.00743 0.00194 0.00937 1.01327 D14 1.00390 0.00001 0.00743 0.00194 0.00937 1.01327 D15 -1.10107 -0.00004 0.00677 0.00095 0.00771 -1.09336 D16 -3.14130 -0.00013 0.00614 0.00027 0.00640 -3.13491 D17 3.04414 0.00010 0.00806 0.00262 0.01068 3.05482 D18 0.93917 0.00006 0.00740 0.00163 0.00903 0.94819 D19 -1.10107 -0.00004 0.00677 0.00095 0.00771 -1.09336 D20 -0.99521 -0.00005 0.01339 -0.00031 0.01308 -0.98213 D21 1.09938 0.00006 0.01410 0.00187 0.01597 1.11535 D22 -3.12849 0.00010 0.01482 0.00081 0.01563 -3.11286 D23 2.14721 -0.00007 0.01058 0.00280 0.01338 2.16059 D24 -2.04138 0.00004 0.01129 0.00498 0.01626 -2.02511 D25 0.01394 0.00008 0.01201 0.00392 0.01593 0.02986 D26 3.13855 -0.00008 -0.00371 0.00222 -0.00149 3.13706 D27 -0.00168 0.00001 -0.00251 0.00230 -0.00020 -0.00188 D28 -0.00391 -0.00005 -0.00079 -0.00101 -0.00180 -0.00571 D29 3.13905 0.00003 0.00042 -0.00093 -0.00051 3.13853 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.034027 0.001800 NO RMS Displacement 0.012622 0.001200 NO Predicted change in Energy=-7.474896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121259 0.670462 -1.378638 2 1 0 0.227929 1.706435 -1.104955 3 6 0 0.999862 0.115682 -2.185693 4 1 0 1.828269 0.667932 -2.586585 5 1 0 0.929245 -0.915932 -2.478103 6 6 0 -1.068483 -0.036089 -0.778694 7 1 0 -1.075795 -1.076360 -1.086622 8 1 0 -1.982409 0.420322 -1.150171 9 6 0 0.103607 -0.671571 1.379540 10 1 0 0.202243 -1.708558 1.106683 11 6 0 -1.074272 0.046650 0.770123 12 1 0 -1.995597 -0.400714 1.134256 13 1 0 -1.073793 1.086955 1.078024 14 6 0 0.981154 -0.125447 2.193618 15 1 0 0.918375 0.906826 2.485491 16 1 0 1.800842 -0.685820 2.601104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076811 0.000000 3 C 1.315699 2.072286 0.000000 4 H 2.091179 2.415534 1.073290 0.000000 5 H 2.092442 3.042070 1.074578 1.824455 0.000000 6 C 1.508188 2.196251 2.506139 3.486443 2.766411 7 H 2.137662 3.073106 2.633871 3.704866 2.445842 8 H 2.130771 2.557679 3.171601 4.079934 3.467954 9 C 3.067395 3.441379 3.759512 4.527569 3.952569 10 H 3.441382 4.068683 3.847569 4.683150 3.742657 11 C 2.536850 2.822505 3.611599 4.480874 3.935940 12 H 3.455883 3.794498 4.501278 5.441380 4.676461 13 H 2.763477 2.616035 3.986887 4.693283 4.546401 14 C 3.759508 3.847561 4.385984 4.919084 4.738411 15 H 3.952563 3.742646 4.738408 5.158578 5.287706 16 H 4.527565 4.683142 4.919085 5.361484 5.158583 6 7 8 9 10 6 C 0.000000 7 H 1.084913 0.000000 8 H 1.086999 1.751012 0.000000 9 C 2.536850 2.763476 3.455883 0.000000 10 H 2.822507 2.616036 3.794499 1.076811 0.000000 11 C 1.551037 2.169944 2.156820 1.508188 2.196251 12 H 2.156820 2.496965 2.427525 2.130771 2.557678 13 H 2.169944 3.060331 2.496965 2.137661 3.073106 14 C 3.611597 3.986885 4.501276 1.315699 2.072286 15 H 3.935937 4.546398 4.676459 2.092442 3.042070 16 H 4.480872 4.693281 5.441378 2.091179 2.415534 11 12 13 14 15 11 C 0.000000 12 H 1.086999 0.000000 13 H 1.084913 1.751012 0.000000 14 C 2.506138 3.171603 2.633870 0.000000 15 H 2.766411 3.467957 2.445842 1.074578 0.000000 16 H 3.486443 4.079936 3.704866 1.073290 1.824455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460464 -0.108999 0.468261 2 1 0 1.337257 -0.211657 1.533063 3 6 0 2.184591 -0.987090 -0.191784 4 1 0 2.663740 -1.811155 0.301457 5 1 0 2.327124 -0.920389 -1.254777 6 6 0 0.760678 1.074835 -0.150984 7 1 0 0.917637 1.078253 -1.224478 8 1 0 1.188972 1.992479 0.244062 9 6 0 -1.460466 -0.108998 -0.468262 10 1 0 -1.337262 -0.211651 -1.533064 11 6 0 -0.760680 1.074836 0.150986 12 1 0 -1.188972 1.992480 -0.244059 13 1 0 -0.917638 1.078252 1.224480 14 6 0 -2.184588 -0.987093 0.191783 15 1 0 -2.327118 -0.920396 1.254777 16 1 0 -2.663737 -1.811157 -0.301459 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7388505 2.1886006 1.7848300 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 218.7469827003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001426 0.000000 Ang= 0.16 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=4722959. 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) = -231.691666825 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000059063 0.000027559 -0.000107363 2 1 0.000002789 0.000007660 0.000030035 3 6 -0.000055330 0.000020709 0.000013201 4 1 0.000002317 -0.000001191 0.000018981 5 1 0.000006425 -0.000011133 0.000003919 6 6 -0.000046335 -0.000049895 0.000092831 7 1 -0.000009370 -0.000029146 0.000006919 8 1 0.000039985 0.000016368 0.000029029 9 6 0.000057944 -0.000028137 0.000107838 10 1 0.000002964 -0.000007687 -0.000030025 11 6 -0.000045088 0.000050342 -0.000093203 12 1 0.000040054 -0.000016755 -0.000028701 13 1 -0.000009026 0.000029241 -0.000007002 14 6 -0.000055437 -0.000020168 -0.000013632 15 1 0.000006568 0.000011069 -0.000003869 16 1 0.000002477 0.000001165 -0.000018959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107838 RMS 0.000039742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086412 RMS 0.000022345 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= -7.00D-06 DEPred=-7.47D-06 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.1037D+00 1.7952D-01 Trust test= 9.36D-01 RLast= 5.98D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00325 0.00664 0.01731 0.01902 Eigenvalues --- 0.03208 0.03208 0.03257 0.03338 0.04126 Eigenvalues --- 0.04566 0.05421 0.05469 0.09200 0.09227 Eigenvalues --- 0.12449 0.12760 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.20087 0.21962 Eigenvalues --- 0.22000 0.22444 0.28069 0.31586 0.32128 Eigenvalues --- 0.35229 0.35428 0.35432 0.35494 0.36361 Eigenvalues --- 0.36376 0.36677 0.36682 0.36809 0.36812 Eigenvalues --- 0.63102 0.63171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.27346724D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88592 0.14910 0.02336 -0.13420 0.07582 Iteration 1 RMS(Cart)= 0.00285071 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00002 -0.00001 0.00004 0.00003 2.03491 R2 2.48631 -0.00006 0.00001 -0.00008 -0.00007 2.48624 R3 2.85006 0.00005 -0.00009 0.00025 0.00016 2.85022 R4 2.02822 -0.00001 -0.00001 -0.00001 -0.00002 2.02821 R5 2.03066 0.00001 0.00001 0.00001 0.00003 2.03068 R6 2.05019 0.00003 0.00002 0.00005 0.00007 2.05026 R7 2.05413 -0.00004 0.00004 -0.00012 -0.00008 2.05405 R8 2.93103 -0.00009 -0.00025 -0.00011 -0.00036 2.93067 R9 2.03488 0.00002 -0.00001 0.00004 0.00003 2.03491 R10 2.85006 0.00005 -0.00009 0.00025 0.00016 2.85022 R11 2.48631 -0.00006 0.00001 -0.00008 -0.00007 2.48624 R12 2.05413 -0.00004 0.00004 -0.00012 -0.00008 2.05405 R13 2.05019 0.00003 0.00002 0.00005 0.00007 2.05026 R14 2.03066 0.00001 0.00001 0.00001 0.00003 2.03068 R15 2.02822 -0.00001 -0.00001 -0.00001 -0.00002 2.02821 A1 2.08912 0.00002 0.00001 0.00008 0.00009 2.08921 A2 2.01280 -0.00001 0.00013 -0.00018 -0.00005 2.01276 A3 2.18127 -0.00001 -0.00015 0.00010 -0.00005 2.18122 A4 2.12654 -0.00001 0.00000 -0.00007 -0.00007 2.12647 A5 2.12685 0.00001 0.00000 0.00005 0.00005 2.12690 A6 2.02979 0.00000 0.00000 0.00002 0.00002 2.02981 A7 1.91943 0.00001 0.00003 0.00015 0.00018 1.91961 A8 1.90774 -0.00002 0.00002 -0.00027 -0.00025 1.90749 A9 1.95538 0.00003 0.00020 -0.00005 0.00015 1.95553 A10 1.87543 0.00002 0.00006 0.00004 0.00010 1.87553 A11 1.91192 -0.00001 -0.00003 0.00012 0.00009 1.91201 A12 1.89201 -0.00003 -0.00031 0.00002 -0.00029 1.89172 A13 2.01280 -0.00001 0.00013 -0.00018 -0.00005 2.01276 A14 2.08912 0.00002 0.00001 0.00008 0.00009 2.08921 A15 2.18127 -0.00001 -0.00015 0.00010 -0.00005 2.18122 A16 1.95538 0.00003 0.00020 -0.00005 0.00015 1.95553 A17 1.89201 -0.00003 -0.00031 0.00002 -0.00029 1.89172 A18 1.91192 -0.00001 -0.00003 0.00012 0.00009 1.91201 A19 1.90774 -0.00002 0.00002 -0.00027 -0.00025 1.90749 A20 1.91943 0.00001 0.00003 0.00015 0.00018 1.91961 A21 1.87543 0.00002 0.00006 0.00004 0.00010 1.87553 A22 2.12685 0.00001 0.00000 0.00005 0.00005 2.12690 A23 2.12654 -0.00001 0.00000 -0.00007 -0.00007 2.12647 A24 2.02979 0.00000 0.00000 0.00002 0.00002 2.02981 D1 -0.00188 0.00001 -0.00040 0.00040 0.00001 -0.00188 D2 3.13706 -0.00002 -0.00048 -0.00007 -0.00055 3.13651 D3 3.13853 0.00002 -0.00007 0.00060 0.00053 3.13906 D4 -0.00571 0.00000 -0.00015 0.00012 -0.00003 -0.00574 D5 -3.11285 0.00001 0.00277 0.00013 0.00290 -3.10995 D6 1.11536 0.00000 0.00266 0.00016 0.00282 1.11818 D7 -0.98213 0.00002 0.00290 0.00036 0.00326 -0.97887 D8 0.02987 0.00000 0.00246 -0.00005 0.00240 0.03227 D9 -2.02511 -0.00002 0.00234 -0.00002 0.00232 -2.02279 D10 2.16059 0.00001 0.00259 0.00017 0.00276 2.16335 D11 -1.12174 -0.00002 0.00182 -0.00013 0.00169 -1.12005 D12 3.05482 0.00000 0.00187 0.00022 0.00209 3.05691 D13 1.01327 0.00000 0.00198 0.00011 0.00209 1.01536 D14 1.01327 0.00000 0.00198 0.00011 0.00209 1.01536 D15 -1.09336 0.00002 0.00203 0.00046 0.00249 -1.09086 D16 -3.13491 0.00002 0.00214 0.00035 0.00249 -3.13242 D17 3.05482 0.00000 0.00187 0.00022 0.00209 3.05691 D18 0.94819 0.00002 0.00192 0.00058 0.00250 0.95069 D19 -1.09336 0.00002 0.00203 0.00046 0.00249 -1.09086 D20 -0.98213 0.00002 0.00290 0.00036 0.00326 -0.97888 D21 1.11535 0.00000 0.00265 0.00017 0.00282 1.11817 D22 -3.11286 0.00001 0.00277 0.00014 0.00290 -3.10995 D23 2.16059 0.00001 0.00258 0.00017 0.00276 2.16334 D24 -2.02511 -0.00002 0.00234 -0.00002 0.00232 -2.02279 D25 0.02986 0.00000 0.00246 -0.00005 0.00240 0.03227 D26 3.13706 -0.00002 -0.00048 -0.00007 -0.00055 3.13651 D27 -0.00188 0.00001 -0.00039 0.00040 0.00001 -0.00188 D28 -0.00571 0.00000 -0.00015 0.00012 -0.00003 -0.00574 D29 3.13853 0.00002 -0.00007 0.00060 0.00053 3.13906 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008693 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-2.435745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122298 0.669628 -1.378640 2 1 0 0.231591 1.704662 -1.102385 3 6 0 0.998656 0.114904 -2.188110 4 1 0 1.827841 0.666320 -2.588518 5 1 0 0.925646 -0.915936 -2.482704 6 6 0 -1.068060 -0.035985 -0.778602 7 1 0 -1.076643 -1.076211 -1.086780 8 1 0 -1.981445 0.421661 -1.149766 9 6 0 0.104655 -0.670747 1.379551 10 1 0 0.205944 -1.706820 1.104141 11 6 0 -1.073849 0.046542 0.770034 12 1 0 -1.994643 -0.402062 1.133859 13 1 0 -1.074643 1.086815 1.078175 14 6 0 0.979936 -0.124657 2.196026 15 1 0 0.914739 0.906866 2.490063 16 1 0 1.800414 -0.684205 2.603034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315661 2.072322 0.000000 4 H 2.091099 2.415525 1.073282 0.000000 5 H 2.092448 3.042125 1.074592 1.824469 0.000000 6 C 1.508272 2.196310 2.506151 3.486441 2.766431 7 H 2.137895 3.073268 2.634113 3.705086 2.446110 8 H 2.130635 2.558489 3.170688 4.079280 3.466564 9 C 3.066681 3.437831 3.760943 4.527990 3.956154 10 H 3.437834 4.062957 3.845255 4.679538 3.742849 11 C 2.536889 2.821256 3.612557 4.481496 3.937595 12 H 3.455808 3.794099 4.501397 5.441408 4.676717 13 H 2.764535 2.615879 3.988959 4.695303 4.548849 14 C 3.760940 3.845249 4.390716 4.923053 4.745480 15 H 3.956149 3.742840 4.745477 5.165618 5.296332 16 H 4.527987 4.679532 4.923053 5.364409 5.165622 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.086957 1.751073 0.000000 9 C 2.536889 2.764534 3.455808 0.000000 10 H 2.821258 2.615880 3.794100 1.076827 0.000000 11 C 1.550845 2.169872 2.156404 1.508272 2.196310 12 H 2.156404 2.495684 2.427682 2.130635 2.558487 13 H 2.169872 3.060346 2.495684 2.137895 3.073268 14 C 3.612556 3.988958 4.501395 1.315661 2.072322 15 H 3.937592 4.548846 4.676715 2.092448 3.042125 16 H 4.481495 4.695301 5.441407 2.091099 2.415525 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084951 1.751073 0.000000 14 C 2.506151 3.170689 2.634113 0.000000 15 H 2.766431 3.466567 2.446110 1.074592 0.000000 16 H 3.486441 4.079281 3.705086 1.073282 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460004 -0.109987 0.468530 2 1 0 1.333333 -0.215282 1.532685 3 6 0 2.187011 -0.985823 -0.191270 4 1 0 2.665198 -1.810672 0.301576 5 1 0 2.332597 -0.916717 -1.253709 6 6 0 0.760716 1.074468 -0.150299 7 1 0 0.918724 1.079157 -1.223672 8 1 0 1.188582 1.991575 0.246337 9 6 0 -1.460005 -0.109986 -0.468530 10 1 0 -1.333337 -0.215278 -1.532686 11 6 0 -0.760717 1.074468 0.150300 12 1 0 -1.188583 1.991576 -0.246334 13 1 0 -0.918725 1.079156 1.223673 14 6 0 -2.187009 -0.985825 0.191269 15 1 0 -2.332592 -0.916722 1.253708 16 1 0 -2.665196 -1.810673 -0.301578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456597 2.1861567 1.7836946 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 218.7349405645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Computation 2015\Comp Part Two\section f III\TShypothesis_trailtwo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667014 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.000030108 -0.000003839 -0.000005053 2 1 -0.000010017 -0.000000750 0.000001173 3 6 0.000005923 -0.000005581 0.000013374 4 1 -0.000003390 0.000002867 -0.000008236 5 1 -0.000001838 0.000002191 -0.000003318 6 6 -0.000022633 0.000002150 0.000014558 7 1 0.000005634 0.000005978 0.000000612 8 1 -0.000003827 0.000000737 -0.000000033 9 6 0.000030108 0.000003545 0.000005293 10 1 -0.000009992 0.000000853 -0.000001264 11 6 -0.000022530 -0.000001934 -0.000014745 12 1 -0.000003836 -0.000000697 0.000000013 13 1 0.000005584 -0.000006031 -0.000000573 14 6 0.000006074 0.000005519 -0.000013313 15 1 -0.000001883 -0.000002172 0.000003300 16 1 -0.000003486 -0.000002835 0.000008211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030108 RMS 0.000009602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014834 RMS 0.000005114 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= -1.89D-07 DEPred=-2.44D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.18D-02 DXMaxT set to 6.56D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00146 0.00327 0.00664 0.01731 0.02014 Eigenvalues --- 0.03208 0.03208 0.03290 0.03605 0.04126 Eigenvalues --- 0.04911 0.05421 0.05431 0.09228 0.09244 Eigenvalues --- 0.12476 0.12760 0.15788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.20198 0.21963 Eigenvalues --- 0.22000 0.22445 0.27403 0.31586 0.31989 Eigenvalues --- 0.35229 0.35420 0.35432 0.35799 0.36361 Eigenvalues --- 0.36421 0.36677 0.36699 0.36809 0.36837 Eigenvalues --- 0.63102 0.63265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.09170052D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87023 0.14170 -0.01657 0.00466 -0.00002 Iteration 1 RMS(Cart)= 0.00014137 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00001 -0.00002 -0.00001 2.48623 R3 2.85022 0.00001 -0.00002 0.00006 0.00005 2.85027 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05026 -0.00001 -0.00001 0.00000 -0.00001 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93067 -0.00001 0.00003 -0.00009 -0.00005 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85022 0.00001 -0.00002 0.00006 0.00005 2.85027 R11 2.48624 0.00000 0.00001 -0.00002 -0.00001 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05026 -0.00001 -0.00001 0.00000 -0.00001 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08921 0.00001 -0.00001 0.00005 0.00004 2.08925 A2 2.01276 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A3 2.18122 0.00001 0.00001 0.00001 0.00002 2.18124 A4 2.12647 0.00000 0.00001 -0.00001 0.00000 2.12647 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A7 1.91961 0.00000 -0.00004 0.00000 -0.00004 1.91957 A8 1.90749 0.00000 0.00004 -0.00001 0.00004 1.90753 A9 1.95553 0.00000 -0.00002 -0.00001 -0.00003 1.95550 A10 1.87553 0.00000 -0.00001 0.00005 0.00003 1.87556 A11 1.91201 0.00000 -0.00002 0.00000 -0.00001 1.91200 A12 1.89172 0.00000 0.00005 -0.00003 0.00002 1.89174 A13 2.01276 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A14 2.08921 0.00001 -0.00001 0.00005 0.00004 2.08925 A15 2.18122 0.00001 0.00001 0.00001 0.00002 2.18124 A16 1.95553 0.00000 -0.00002 -0.00001 -0.00003 1.95550 A17 1.89172 0.00000 0.00005 -0.00003 0.00002 1.89174 A18 1.91201 0.00000 -0.00002 0.00000 -0.00001 1.91200 A19 1.90749 0.00000 0.00004 -0.00001 0.00004 1.90753 A20 1.91961 0.00000 -0.00004 0.00000 -0.00004 1.91957 A21 1.87553 0.00000 -0.00001 0.00005 0.00003 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12647 0.00000 0.00001 -0.00001 0.00000 2.12647 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -0.00188 -0.00001 0.00002 -0.00015 -0.00012 -0.00200 D2 3.13651 0.00001 0.00007 0.00009 0.00016 3.13667 D3 3.13906 -0.00001 -0.00008 -0.00018 -0.00026 3.13880 D4 -0.00574 0.00000 -0.00004 0.00006 0.00003 -0.00571 D5 -3.10995 0.00000 -0.00020 -0.00003 -0.00023 -3.11018 D6 1.11818 0.00000 -0.00018 -0.00008 -0.00026 1.11792 D7 -0.97887 0.00000 -0.00027 -0.00003 -0.00029 -0.97916 D8 0.03227 0.00000 -0.00010 0.00000 -0.00010 0.03218 D9 -2.02279 0.00000 -0.00008 -0.00005 -0.00013 -2.02292 D10 2.16335 0.00000 -0.00016 0.00000 -0.00016 2.16319 D11 -1.12005 0.00001 0.00009 0.00004 0.00014 -1.11992 D12 3.05691 0.00000 0.00002 0.00008 0.00010 3.05701 D13 1.01536 0.00000 0.00001 0.00004 0.00006 1.01541 D14 1.01536 0.00000 0.00001 0.00004 0.00006 1.01541 D15 -1.09086 0.00000 -0.00006 0.00008 0.00002 -1.09085 D16 -3.13242 -0.00001 -0.00006 0.00004 -0.00002 -3.13244 D17 3.05691 0.00000 0.00002 0.00008 0.00010 3.05701 D18 0.95069 0.00000 -0.00006 0.00012 0.00006 0.95075 D19 -1.09086 0.00000 -0.00006 0.00008 0.00002 -1.09085 D20 -0.97888 0.00000 -0.00027 -0.00002 -0.00029 -0.97917 D21 1.11817 0.00000 -0.00019 -0.00008 -0.00026 1.11791 D22 -3.10995 0.00000 -0.00020 -0.00002 -0.00023 -3.11018 D23 2.16334 0.00000 -0.00016 0.00001 -0.00016 2.16318 D24 -2.02279 0.00000 -0.00008 -0.00005 -0.00013 -2.02292 D25 0.03227 0.00000 -0.00010 0.00001 -0.00010 0.03217 D26 3.13651 0.00001 0.00007 0.00009 0.00016 3.13667 D27 -0.00188 -0.00001 0.00002 -0.00015 -0.00012 -0.00200 D28 -0.00574 0.00000 -0.00004 0.00006 0.00003 -0.00571 D29 3.13906 -0.00001 -0.00008 -0.00018 -0.00026 3.13880 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.005334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.085 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7029 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3224 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9747 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.838 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8622 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2995 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9856 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2914 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0439 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4598 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.5503 -DE/DX = 0.0 ! ! A12 A(8,6,11) 108.3875 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3224 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7029 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9747 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0438 -DE/DX = 0.0 ! ! A17 A(6,11,12) 108.3875 -DE/DX = 0.0 ! ! A18 A(6,11,13) 109.5503 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2914 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9856 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4598 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8622 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.838 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2995 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1075 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7088 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.855 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3287 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.187 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0669 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -56.0853 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.849 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.8971 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) 123.9507 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) -64.1742 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) 175.1483 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) 58.1756 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) 58.1756 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) -62.5019 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) -179.4745 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) 175.1483 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) 54.4707 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) -62.5019 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -56.0855 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0666 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.1872 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) 123.9505 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.8973 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8488 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 179.7089 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -0.1075 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -0.3286 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 179.855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122298 0.669628 -1.378640 2 1 0 0.231591 1.704662 -1.102385 3 6 0 0.998656 0.114904 -2.188110 4 1 0 1.827841 0.666320 -2.588518 5 1 0 0.925646 -0.915936 -2.482704 6 6 0 -1.068060 -0.035985 -0.778602 7 1 0 -1.076643 -1.076211 -1.086780 8 1 0 -1.981445 0.421661 -1.149766 9 6 0 0.104655 -0.670747 1.379551 10 1 0 0.205944 -1.706820 1.104141 11 6 0 -1.073849 0.046542 0.770034 12 1 0 -1.994643 -0.402062 1.133859 13 1 0 -1.074643 1.086815 1.078175 14 6 0 0.979936 -0.124657 2.196026 15 1 0 0.914739 0.906866 2.490063 16 1 0 1.800414 -0.684205 2.603034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076827 0.000000 3 C 1.315661 2.072322 0.000000 4 H 2.091099 2.415525 1.073282 0.000000 5 H 2.092448 3.042125 1.074592 1.824469 0.000000 6 C 1.508272 2.196310 2.506151 3.486441 2.766431 7 H 2.137895 3.073268 2.634113 3.705086 2.446110 8 H 2.130635 2.558489 3.170688 4.079280 3.466564 9 C 3.066681 3.437831 3.760943 4.527990 3.956154 10 H 3.437834 4.062957 3.845255 4.679538 3.742849 11 C 2.536889 2.821256 3.612557 4.481496 3.937595 12 H 3.455808 3.794099 4.501397 5.441408 4.676717 13 H 2.764535 2.615879 3.988959 4.695303 4.548849 14 C 3.760940 3.845249 4.390716 4.923053 4.745480 15 H 3.956149 3.742840 4.745477 5.165618 5.296332 16 H 4.527987 4.679532 4.923053 5.364409 5.165622 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 H 1.086957 1.751073 0.000000 9 C 2.536889 2.764534 3.455808 0.000000 10 H 2.821258 2.615880 3.794100 1.076827 0.000000 11 C 1.550845 2.169872 2.156404 1.508272 2.196310 12 H 2.156404 2.495684 2.427682 2.130635 2.558487 13 H 2.169872 3.060346 2.495684 2.137895 3.073268 14 C 3.612556 3.988958 4.501395 1.315661 2.072322 15 H 3.937592 4.548846 4.676715 2.092448 3.042125 16 H 4.481495 4.695301 5.441407 2.091099 2.415525 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084951 1.751073 0.000000 14 C 2.506151 3.170689 2.634113 0.000000 15 H 2.766431 3.466567 2.446110 1.074592 0.000000 16 H 3.486441 4.079281 3.705086 1.073282 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460004 -0.109987 0.468530 2 1 0 1.333333 -0.215282 1.532685 3 6 0 2.187011 -0.985823 -0.191270 4 1 0 2.665198 -1.810672 0.301576 5 1 0 2.332597 -0.916717 -1.253709 6 6 0 0.760716 1.074468 -0.150299 7 1 0 0.918724 1.079157 -1.223672 8 1 0 1.188582 1.991575 0.246337 9 6 0 -1.460005 -0.109986 -0.468530 10 1 0 -1.333337 -0.215278 -1.532686 11 6 0 -0.760717 1.074468 0.150300 12 1 0 -1.188583 1.991576 -0.246334 13 1 0 -0.918725 1.079156 1.223673 14 6 0 -2.187009 -0.985825 0.191269 15 1 0 -2.332592 -0.916722 1.253708 16 1 0 -2.665196 -1.810673 -0.301578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456597 2.1861567 1.7836946 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46623 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19003 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35708 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38906 0.44019 0.50065 0.52805 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84680 0.90495 0.93239 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01700 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19763 1.23010 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62137 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72972 1.76958 1.97847 2.18679 2.25557 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266757 0.398154 0.549006 -0.051146 -0.055069 0.267063 2 H 0.398154 0.461010 -0.040207 -0.002165 0.002328 -0.041256 3 C 0.549006 -0.040207 5.187670 0.396374 0.399978 -0.078353 4 H -0.051146 -0.002165 0.396374 0.467186 -0.021817 0.002631 5 H -0.055069 0.002328 0.399978 -0.021817 0.472004 -0.001963 6 C 0.267063 -0.041256 -0.078353 0.002631 -0.001963 5.458625 7 H -0.050525 0.002267 0.001954 0.000056 0.002358 0.391224 8 H -0.048824 -0.000153 0.000533 -0.000064 0.000080 0.387698 9 C 0.001768 0.000186 0.000695 0.000006 0.000027 -0.090290 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000406 11 C -0.090290 -0.000406 0.000848 -0.000071 0.000001 0.248442 12 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 13 H -0.001257 0.001946 0.000080 0.000001 0.000004 -0.041195 14 C 0.000695 0.000060 -0.000064 0.000004 0.000000 0.000848 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050525 -0.048824 0.001768 0.000186 -0.090290 0.003923 2 H 0.002267 -0.000153 0.000186 0.000019 -0.000406 -0.000024 3 C 0.001954 0.000533 0.000695 0.000060 0.000848 -0.000049 4 H 0.000056 -0.000064 0.000006 0.000001 -0.000071 0.000001 5 H 0.002358 0.000080 0.000027 0.000028 0.000001 0.000000 6 C 0.391224 0.387698 -0.090290 -0.000406 0.248442 -0.045026 7 H 0.501000 -0.023225 -0.001257 0.001946 -0.041195 -0.001294 8 H -0.023225 0.503821 0.003923 -0.000024 -0.045026 -0.001409 9 C -0.001257 0.003923 5.266757 0.398154 0.267063 -0.048824 10 H 0.001946 -0.000024 0.398154 0.461010 -0.041256 -0.000153 11 C -0.041195 -0.045026 0.267063 -0.041256 5.458625 0.387698 12 H -0.001294 -0.001409 -0.048824 -0.000153 0.387698 0.503821 13 H 0.002908 -0.001294 -0.050525 0.002267 0.391224 -0.023225 14 C 0.000080 -0.000049 0.549006 -0.040207 -0.078353 0.000533 15 H 0.000004 0.000000 -0.055069 0.002328 -0.001963 0.000080 16 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001257 0.000695 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C 0.000080 -0.000064 0.000000 0.000004 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041195 0.000848 0.000001 -0.000071 7 H 0.002908 0.000080 0.000004 0.000001 8 H -0.001294 -0.000049 0.000000 0.000001 9 C -0.050525 0.549006 -0.055069 -0.051146 10 H 0.002267 -0.040207 0.002328 -0.002165 11 C 0.391224 -0.078353 -0.001963 0.002631 12 H -0.023225 0.000533 0.000080 -0.000064 13 H 0.501000 0.001954 0.002358 0.000056 14 C 0.001954 5.187670 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021817 16 H 0.000056 0.396374 -0.021817 0.467186 Mulliken charges: 1 1 C -0.190473 2 H 0.218213 3 C -0.418529 4 H 0.209004 5 H 0.202042 6 C -0.457971 7 H 0.213699 8 H 0.224015 9 C -0.190473 10 H 0.218213 11 C -0.457971 12 H 0.224015 13 H 0.213699 14 C -0.418529 15 H 0.202042 16 H 0.209004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027740 3 C -0.007483 6 C -0.020257 9 C 0.027740 11 C -0.020257 14 C -0.007483 Electronic spatial extent (au): = 735.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3803 Z= 0.0000 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7354 YY= -38.3908 ZZ= -36.3682 XY= 0.0000 XZ= -0.6206 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9039 YY= 0.4406 ZZ= 2.4633 XY= 0.0000 XZ= -0.6206 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2383 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2184 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8676 YYZ= 0.0000 XYZ= -0.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3161 YYYY= -250.2536 ZZZZ= -92.9454 XXXY= 0.0000 XXXZ= -8.4671 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2529 ZZZY= 0.0000 XXYY= -136.6822 XXZZ= -121.0476 YYZZ= -59.6627 XXYZ= 0.0000 YYXZ= 3.8734 ZZXY= 0.0000 N-N= 2.187349405645D+02 E-N=-9.757208664154D+02 KE= 2.312793220065D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RHF|3-21G|C6H10|OI513|09-Dec-2015| 0||# opt hf/3-21g guess=tcheck geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.1222976781,0.6696278884,-1.3786401243 |H,0.2315907847,1.7046617732,-1.1023845722|C,0.9986559781,0.114903868, -2.1881101097|H,1.8278407841,0.6663204565,-2.5885183954|H,0.9256461859 ,-0.9159362402,-2.4827035238|C,-1.0680595805,-0.0359847048,-0.77860198 01|H,-1.0766430142,-1.0762114263,-1.0867797543|H,-1.9814450523,0.42166 10513,-1.1497657118|C,0.1046545713,-0.6707473561,1.3795506595|H,0.2059 437398,-1.7068202339,1.1041405068|C,-1.0738491685,0.0465421398,0.77003 44832|H,-1.9946426632,-0.4020623505,1.133859282|H,-1.0746431227,1.0868 150872,1.0781747335|C,0.9799360917,-0.1246565551,2.196025624|H,0.91473 91524,0.9068657473,2.4900632699|H,1.8004141854,-0.6842047848,2.6030341 828||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=2.400e-009 |RMSF=9.602e-006|Dipole=-0.1496012,0.0007373,-0.0005985|Quadrupole=0.3 275664,1.622501,-1.9500674,0.0023815,0.0140494,1.0013157|PG=C01 [X(C6H 10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 22:49:59 2015.