Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2248. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\an ti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02834 -0.27463 -0.99942 H -0.64042 -1.27163 -1.01957 H -0.70279 0.25245 -1.87183 C -0.51621 0.45012 0.25917 H -0.90414 1.44712 0.27932 H -0.84176 -0.07697 1.13158 C -2.56736 -0.32306 -0.97339 H -3.08596 -0.35236 -0.03793 C 1.02281 0.49855 0.23315 H 1.52439 1.32364 -0.22787 C 1.74187 -0.50385 0.79415 H 2.81119 -0.4702 0.77607 H 1.24029 -1.32894 1.25516 C -3.26487 -0.32857 -2.1353 H -4.33419 -0.36222 -2.11722 H -2.74627 -0.29927 -3.07076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -0.0001 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.9999 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -179.9999 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 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 -1.028345 -0.274632 -0.999419 2 1 0 -0.640418 -1.271631 -1.019569 3 1 0 -0.702789 0.252454 -1.871825 4 6 0 -0.516208 0.450120 0.259172 5 1 0 -0.904135 1.447119 0.279322 6 1 0 -0.841764 -0.076966 1.131578 7 6 0 -2.567363 -0.323062 -0.973395 8 1 0 -3.085964 -0.352362 -0.037930 9 6 0 1.022810 0.498550 0.233148 10 1 0 1.524392 1.323643 -0.227871 11 6 0 1.741872 -0.503846 0.794145 12 1 0 2.811190 -0.470196 0.776065 13 1 0 1.240290 -1.328939 1.255163 14 6 0 -3.264869 -0.328570 -2.135299 15 1 0 -4.334187 -0.362218 -2.117217 16 1 0 -2.746268 -0.299269 -3.070764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.109057 3.471114 2.968226 2.272510 2.483995 11 C 3.308098 3.091012 3.695370 2.509019 3.327561 12 H 4.234692 3.972429 4.458878 3.490808 4.210284 13 H 3.367700 2.952076 4.006796 2.691159 3.641061 14 C 2.509019 3.003658 2.640315 3.727598 3.815302 15 H 3.490808 3.959267 3.691218 4.569910 4.558767 16 H 2.691159 3.096368 2.432624 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.473243 4.909221 1.070000 0.000000 11 C 2.640315 4.661157 4.901356 1.355200 2.105120 12 H 3.691218 5.657834 5.954233 2.105120 2.425200 13 H 2.432624 4.525094 4.619769 2.105120 3.052261 14 C 4.075197 1.355200 2.105120 4.967682 5.413420 15 H 4.778395 2.105120 2.425200 5.912914 6.382374 16 H 4.619116 2.105120 3.052261 5.075263 5.380931 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.803432 6.739035 5.726468 0.000000 15 H 6.739034 7.709679 6.586524 1.070000 0.000000 16 H 5.926447 6.761113 5.972145 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485301 -0.377345 0.002303 2 1 0 0.205435 -0.997553 -0.823480 3 1 0 0.580352 -0.977530 0.883009 4 6 0 -0.595332 0.696569 0.227118 5 1 0 -0.315466 1.316778 1.052901 6 1 0 -0.690383 1.296754 -0.653588 7 6 0 1.831928 0.305195 -0.301562 8 1 0 1.851154 1.256319 -0.791351 9 6 0 -1.941959 0.014029 0.530982 10 1 0 -2.210951 -0.212468 1.541548 11 6 0 -2.786302 -0.299738 -0.481540 12 1 0 -3.721946 -0.773968 -0.270414 13 1 0 -2.517310 -0.073241 -1.492106 14 6 0 2.992610 -0.298808 0.051376 15 1 0 3.928254 0.175425 -0.159749 16 1 0 2.973384 -1.249932 0.541166 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926550 1.3899082 1.3739648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955651512 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722493. 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) = -231.681601347 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458861 0.382899 0.391464 0.232312 -0.046211 -0.046473 2 H 0.382899 0.488902 -0.021253 -0.046427 0.003235 -0.001330 3 H 0.391464 -0.021253 0.486066 -0.043749 -0.001125 0.002982 4 C 0.232312 -0.046427 -0.043749 5.457481 0.385378 0.394312 5 H -0.046211 0.003235 -0.001125 0.385378 0.494166 -0.022510 6 H -0.046473 -0.001330 0.002982 0.394312 -0.022510 0.488976 7 C 0.266615 -0.045806 -0.045283 -0.080226 0.000229 -0.000942 8 H -0.032788 0.001113 0.001743 -0.002126 0.000606 0.001777 9 C -0.089882 -0.000689 0.000062 0.283644 -0.041394 -0.044267 10 H 0.000992 0.000082 0.000362 -0.030773 -0.001198 0.001584 11 C 0.000159 0.002413 0.000377 -0.091347 0.002590 -0.000161 12 H -0.000054 -0.000016 -0.000002 0.002514 -0.000052 0.000047 13 H 0.000293 0.000372 0.000004 -0.002014 0.000059 0.001508 14 C -0.083816 -0.001346 -0.000142 0.002987 0.000128 0.000065 15 H 0.002619 -0.000057 0.000062 -0.000073 -0.000003 0.000001 16 H -0.001556 0.000264 0.001599 0.000019 0.000008 0.000002 7 8 9 10 11 12 1 C 0.266615 -0.032788 -0.089882 0.000992 0.000159 -0.000054 2 H -0.045806 0.001113 -0.000689 0.000082 0.002413 -0.000016 3 H -0.045283 0.001743 0.000062 0.000362 0.000377 -0.000002 4 C -0.080226 -0.002126 0.283644 -0.030773 -0.091347 0.002514 5 H 0.000229 0.000606 -0.041394 -0.001198 0.002590 -0.000052 6 H -0.000942 0.001777 -0.044267 0.001584 -0.000161 0.000047 7 C 5.294983 0.398083 0.005113 -0.000031 -0.000038 0.000001 8 H 0.398083 0.447490 0.000009 0.000000 0.000001 0.000000 9 C 0.005113 0.000009 5.292465 0.399640 0.527232 -0.050282 10 H -0.000031 0.000000 0.399640 0.443607 -0.039408 -0.001317 11 C -0.000038 0.000001 0.527232 -0.039408 5.223704 0.394095 12 H 0.000001 0.000000 -0.050282 -0.001317 0.394095 0.462690 13 H -0.000006 0.000000 -0.054272 0.001969 0.400369 -0.018896 14 C 0.538988 -0.038923 -0.000085 0.000001 -0.000001 0.000000 15 H -0.051103 -0.001283 0.000000 0.000000 0.000000 0.000000 16 H -0.054006 0.001982 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000293 -0.083816 0.002619 -0.001556 2 H 0.000372 -0.001346 -0.000057 0.000264 3 H 0.000004 -0.000142 0.000062 0.001599 4 C -0.002014 0.002987 -0.000073 0.000019 5 H 0.000059 0.000128 -0.000003 0.000008 6 H 0.001508 0.000065 0.000001 0.000002 7 C -0.000006 0.538988 -0.051103 -0.054006 8 H 0.000000 -0.038923 -0.001283 0.001982 9 C -0.054272 -0.000085 0.000000 0.000000 10 H 0.001969 0.000001 0.000000 0.000000 11 C 0.400369 -0.000001 0.000000 0.000000 12 H -0.018896 0.000000 0.000000 0.000000 13 H 0.463758 0.000000 0.000000 0.000000 14 C 0.000000 5.214044 0.393677 0.400188 15 H 0.000000 0.393677 0.465684 -0.018990 16 H 0.000000 0.400188 -0.018990 0.462935 Mulliken charges: 1 1 C -0.435433 2 H 0.237643 3 H 0.226832 4 C -0.461912 5 H 0.226094 6 H 0.224433 7 C -0.226569 8 H 0.222316 9 C -0.227294 10 H 0.224491 11 C -0.419985 12 H 0.211272 13 H 0.206854 14 C -0.425765 15 H 0.209467 16 H 0.207555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029042 4 C -0.011384 7 C -0.004253 9 C -0.002802 11 C -0.001858 14 C -0.008744 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= 1.2828 XZ= -0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= 4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= -6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= -2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5186 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= 30.3533 XXXZ= -1.3428 YYYX= -1.2835 YYYZ= -3.6812 ZZZX= 0.4552 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= 0.4805 ZZXY= 0.9308 N-N= 2.124955651512D+02 E-N=-9.630751041963D+02 KE= 2.311250022792D+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 -0.027897072 0.006692915 0.019231052 2 1 0.005591983 -0.008607574 -0.000001460 3 1 0.002747278 0.001913265 -0.008862446 4 6 0.030145366 0.000889104 -0.014533906 5 1 -0.006049790 0.008542575 0.001556559 6 1 -0.002697834 -0.003267075 0.008398230 7 6 -0.008712523 -0.000402105 -0.060174768 8 1 0.001935038 -0.001037126 0.004417759 9 6 0.008826040 -0.043351902 0.031750459 10 1 -0.001805905 0.002970930 -0.002924974 11 6 -0.022301486 0.043386155 -0.024549995 12 1 0.002231833 -0.005253075 0.001570466 13 1 0.003018357 -0.003182924 0.003145888 14 6 0.020378977 0.000683287 0.050514256 15 1 -0.002264193 -0.000512725 -0.005389442 16 1 -0.003146068 0.000536275 -0.004147678 ------------------------------------------------------------------- Cartesian Forces: Max 0.060174768 RMS 0.017965561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109117 RMS 0.008941874 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43514991D-02 EMin= 2.36824096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270576 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232818 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R2 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R3 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R4 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R5 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R6 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R7 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R8 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R9 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R10 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R11 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R12 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R13 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R14 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A2 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A3 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A4 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A5 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A6 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A7 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A8 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A9 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A10 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A11 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A12 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A13 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A14 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A15 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A16 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A17 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A18 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A19 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A20 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A21 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A22 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A23 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 3.14159 -0.00016 0.00000 0.00295 0.00298 -3.13861 D2 -1.04720 -0.00246 0.00000 -0.02742 -0.02738 -1.07457 D3 1.04720 -0.00192 0.00000 -0.01658 -0.01635 1.03084 D4 1.04720 0.00264 0.00000 0.03861 0.03860 1.08580 D5 3.14159 0.00033 0.00000 0.00824 0.00824 -3.13335 D6 -1.04720 0.00087 0.00000 0.01908 0.01927 -1.02793 D7 -1.04720 0.00189 0.00000 0.02612 0.02589 -1.02131 D8 1.04720 -0.00042 0.00000 -0.00425 -0.00447 1.04273 D9 3.14159 0.00012 0.00000 0.00659 0.00655 -3.13504 D10 1.57080 0.00038 0.00000 -0.03456 -0.03440 1.53640 D11 -1.57080 0.00056 0.00000 -0.02765 -0.02756 -1.59835 D12 -2.61799 -0.00269 0.00000 -0.06835 -0.06823 -2.68622 D13 0.52360 -0.00250 0.00000 -0.06144 -0.06138 0.46221 D14 -0.52360 -0.00028 0.00000 -0.04574 -0.04592 -0.56952 D15 2.61799 -0.00010 0.00000 -0.03883 -0.03908 2.57892 D16 1.57080 -0.00169 0.00000 -0.05668 -0.05638 1.51442 D17 -1.57080 -0.00078 0.00000 -0.02225 -0.02226 -1.59305 D18 -0.52360 -0.00185 0.00000 -0.06270 -0.06266 -0.58625 D19 2.61799 -0.00094 0.00000 -0.02827 -0.02854 2.58946 D20 -2.61799 0.00044 0.00000 -0.03616 -0.03604 -2.65403 D21 0.52360 0.00135 0.00000 -0.00173 -0.00192 0.52168 D22 -3.14159 -0.00054 0.00000 -0.01446 -0.01450 3.12709 D23 0.00000 -0.00060 0.00000 -0.01571 -0.01576 -0.01576 D24 0.00000 -0.00036 0.00000 -0.00755 -0.00750 -0.00750 D25 3.14159 -0.00041 0.00000 -0.00880 -0.00875 3.13284 D26 -3.14159 -0.00150 0.00000 -0.04262 -0.04284 3.09875 D27 0.00000 -0.00150 0.00000 -0.04254 -0.04276 -0.04276 D28 0.00000 -0.00059 0.00000 -0.00819 -0.00797 -0.00796 D29 -3.14159 -0.00059 0.00000 -0.00811 -0.00789 3.13371 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.173896 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048526 -0.291622 -1.001552 2 1 0 -0.659424 -1.303022 -1.015268 3 1 0 -0.700404 0.218594 -1.890324 4 6 0 -0.496862 0.429452 0.259231 5 1 0 -0.887222 1.440506 0.276682 6 1 0 -0.835912 -0.082656 1.150873 7 6 0 -2.572875 -0.330665 -1.031273 8 1 0 -3.074355 -0.395991 -0.083741 9 6 0 1.024476 0.463469 0.261297 10 1 0 1.498456 1.278690 -0.252115 11 6 0 1.763946 -0.466500 0.822481 12 1 0 2.835091 -0.433580 0.773040 13 1 0 1.312723 -1.286871 1.347185 14 6 0 -3.284560 -0.296595 -2.135631 15 1 0 -4.356400 -0.339561 -2.110543 16 1 0 -2.809905 -0.223454 -3.095036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083751 0.000000 3 H 1.082323 1.755766 0.000000 4 C 1.553659 2.156905 2.169442 0.000000 5 H 2.158743 3.041048 2.494771 1.083936 0.000000 6 H 2.172972 2.492510 3.059083 1.082697 1.756948 7 C 1.525138 2.146398 2.132088 2.559884 2.772944 8 H 2.226488 2.742687 3.045832 2.728086 2.878572 9 C 2.542103 2.754201 2.768510 1.521720 2.146958 10 H 3.084584 3.450230 2.939816 2.227998 2.448932 11 C 3.356737 3.154332 3.728496 2.496244 3.311082 12 H 4.272214 4.020648 4.474211 3.480048 4.196926 13 H 3.476001 3.077467 4.098849 2.721030 3.663921 14 C 2.507190 3.026458 2.646404 3.746167 3.818900 15 H 3.489153 3.974357 3.704908 4.593827 4.571945 16 H 2.736746 3.180483 2.469156 4.126447 4.223027 6 7 8 9 10 6 H 0.000000 7 C 2.800055 0.000000 8 H 2.575476 1.074041 0.000000 9 C 2.133223 3.904141 4.202158 0.000000 10 H 3.044817 4.446667 4.872731 1.073702 0.000000 11 C 2.648479 4.718355 4.922943 1.313996 2.066623 12 H 3.707043 5.701949 5.971351 2.084443 2.401959 13 H 2.470891 4.655025 4.699751 2.079886 3.028921 14 C 4.103992 1.314254 2.065022 4.989063 5.376467 15 H 4.805899 2.084674 2.398906 5.935007 6.352309 16 H 4.684466 2.080096 3.027804 5.141917 5.375929 11 12 13 14 15 11 C 0.000000 12 H 1.072790 0.000000 13 H 1.073278 1.837213 0.000000 14 C 5.853777 6.777113 5.851979 0.000000 15 H 6.788032 7.748641 6.707625 1.072994 0.000000 16 H 6.027116 6.846324 6.153068 1.072896 1.836942 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 0.505883 -0.368531 -0.070006 2 1 0 0.220576 -0.866563 -0.989289 3 1 0 0.596831 -1.116001 0.707451 4 6 0 -0.613274 0.640073 0.309549 5 1 0 -0.328618 1.141694 1.227298 6 1 0 -0.713462 1.385128 -0.469611 7 6 0 1.861292 0.305972 -0.254282 8 1 0 1.855165 1.308056 -0.640746 9 6 0 -1.952656 -0.057537 0.496701 10 1 0 -2.165649 -0.459571 1.469242 11 6 0 -2.822864 -0.216382 -0.474943 12 1 0 -3.742171 -0.747171 -0.319967 13 1 0 -2.634974 0.182874 -1.453318 14 6 0 3.009386 -0.270095 0.023730 15 1 0 3.941367 0.237736 -0.133866 16 1 0 3.044335 -1.267184 0.418317 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439018 1.3660814 1.3524874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142248671 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069394 -0.001251 -0.000932 Ang= -7.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722388. 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) = -231.689338670 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.006514253 0.001974043 0.003559208 2 1 0.000951434 -0.000690199 0.000022010 3 1 0.002748050 -0.001055489 -0.001179687 4 6 0.005208779 0.002225676 -0.003142953 5 1 -0.000820098 0.000170668 0.001552341 6 1 -0.002437562 -0.000693440 0.000177755 7 6 0.006604503 0.000714859 0.000797055 8 1 0.000711223 -0.001455130 0.002502326 9 6 -0.006474537 -0.000909705 -0.001626668 10 1 -0.001074405 0.001311125 -0.002079125 11 6 0.000923605 0.001080051 0.000060165 12 1 0.000346064 -0.001799147 0.001633216 13 1 0.002144196 -0.001988563 0.001157523 14 6 -0.000139711 0.001010339 0.001250187 15 1 -0.000075105 -0.000116034 -0.002179117 16 1 -0.002102185 0.000220946 -0.002504236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604503 RMS 0.002346353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055093 RMS 0.001811883 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1052D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61964 RFO step: Lambda=-2.31355678D-03 EMin= 2.34283898D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350203 RMS(Int)= 0.00666011 Iteration 2 RMS(Cart)= 0.00922569 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R2 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R3 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R4 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R5 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R6 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R7 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R8 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R9 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R10 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R11 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R12 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R13 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R14 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 R15 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 A1 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A2 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A3 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A4 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A5 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A6 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A7 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A8 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A9 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A10 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A11 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A12 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A13 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A14 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A15 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A16 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A17 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A18 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A19 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A20 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A21 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 A22 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A23 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A24 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 D1 -3.13861 0.00004 0.00017 0.01093 0.01110 -3.12751 D2 -1.07457 -0.00082 -0.00157 -0.00423 -0.00578 -1.08035 D3 1.03084 0.00011 -0.00094 0.01013 0.00921 1.04006 D4 1.08580 0.00101 0.00222 0.02853 0.03072 1.11652 D5 -3.13335 0.00015 0.00047 0.01337 0.01384 -3.11951 D6 -1.02793 0.00109 0.00111 0.02773 0.02883 -0.99910 D7 -1.02131 -0.00010 0.00149 0.00894 0.01042 -1.01090 D8 1.04273 -0.00096 -0.00026 -0.00621 -0.00647 1.03626 D9 -3.13504 -0.00002 0.00038 0.00814 0.00853 -3.12652 D10 1.53640 -0.00103 -0.00198 -0.17128 -0.17323 1.36316 D11 -1.59835 -0.00088 -0.00158 -0.16130 -0.16292 -1.76127 D12 -2.68622 -0.00065 -0.00392 -0.17288 -0.17677 -2.86299 D13 0.46221 -0.00050 -0.00353 -0.16290 -0.16645 0.29576 D14 -0.56952 -0.00094 -0.00264 -0.16721 -0.16982 -0.73934 D15 2.57892 -0.00080 -0.00225 -0.15723 -0.15951 2.41941 D16 1.51442 -0.00029 -0.00324 -0.12723 -0.13049 1.38393 D17 -1.59305 -0.00051 -0.00128 -0.14302 -0.14425 -1.73730 D18 -0.58625 -0.00037 -0.00360 -0.12656 -0.13019 -0.71644 D19 2.58946 -0.00059 -0.00164 -0.14235 -0.14394 2.44552 D20 -2.65403 -0.00096 -0.00207 -0.12838 -0.13052 -2.78455 D21 0.52168 -0.00117 -0.00011 -0.14417 -0.14427 0.37741 D22 3.12709 -0.00028 -0.00083 -0.01231 -0.01319 3.11390 D23 -0.01576 -0.00022 -0.00091 -0.00996 -0.01091 -0.02667 D24 -0.00750 -0.00013 -0.00043 -0.00200 -0.00238 -0.00988 D25 3.13284 -0.00006 -0.00050 0.00035 -0.00011 3.13273 D26 3.09875 0.00046 -0.00246 0.02188 0.01947 3.11822 D27 -0.04276 0.00010 -0.00246 0.00896 0.00655 -0.03620 D28 -0.00796 0.00030 -0.00046 0.00623 0.00572 -0.00225 D29 3.13371 -0.00006 -0.00045 -0.00669 -0.00719 3.12651 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.488806 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048736 -0.349926 -1.023039 2 1 0 -0.659758 -1.364301 -1.022333 3 1 0 -0.680102 0.140423 -1.918437 4 6 0 -0.497962 0.383370 0.225619 5 1 0 -0.895491 1.393771 0.237234 6 1 0 -0.847934 -0.119799 1.121677 7 6 0 -2.562432 -0.383417 -1.046825 8 1 0 -3.037222 -0.599032 -0.104151 9 6 0 1.013646 0.420322 0.213098 10 1 0 1.459611 1.167160 -0.420682 11 6 0 1.781309 -0.400714 0.896622 12 1 0 2.852304 -0.353845 0.843210 13 1 0 1.369998 -1.149471 1.549673 14 6 0 -3.300794 -0.190075 -2.117531 15 1 0 -4.371923 -0.249484 -2.084076 16 1 0 -2.866267 0.035211 -3.074753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086398 0.000000 3 H 1.085390 1.751460 0.000000 4 C 1.549265 2.153581 2.165450 0.000000 5 H 2.156908 3.041223 2.502837 1.085852 0.000000 6 H 2.166353 2.486156 3.055843 1.085624 1.753680 7 C 1.514253 2.140771 2.139459 2.543445 2.754251 8 H 2.204651 2.661020 3.065036 2.742572 2.945305 9 C 2.524824 2.740702 2.736890 1.512111 2.143126 10 H 2.992690 3.355891 2.806391 2.205476 2.455751 11 C 3.420064 3.251107 3.778351 2.502021 3.289412 12 H 4.324467 4.103151 4.510974 3.485568 4.179394 13 H 3.620552 3.283485 4.230193 2.755358 3.650071 14 C 2.509030 3.090847 2.648942 3.697981 3.720077 15 H 3.489908 4.018741 3.716047 4.554423 4.491586 16 H 2.767901 3.322610 2.475369 4.077074 4.086428 6 7 8 9 10 6 H 0.000000 7 C 2.776940 0.000000 8 H 2.554466 1.077288 0.000000 9 C 2.140731 3.875788 4.189184 0.000000 10 H 3.059396 4.355821 4.841604 1.076257 0.000000 11 C 2.653768 4.758716 4.925355 1.315528 2.072923 12 H 3.718075 5.735196 5.970270 2.092137 2.418775 13 H 2.482465 4.774165 4.739378 2.092288 3.042550 14 C 4.063734 1.314904 2.071332 4.941539 5.232862 15 H 4.765728 2.089996 2.413237 5.893216 6.227403 16 H 4.659154 2.092858 3.042362 5.100195 5.199867 11 12 13 14 15 11 C 0.000000 12 H 1.073349 0.000000 13 H 1.075309 1.824648 0.000000 14 C 5.912467 6.830331 6.015408 0.000000 15 H 6.838838 7.795469 6.854471 1.073296 0.000000 16 H 6.128769 6.942899 6.382376 1.075100 1.824689 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 0.516583 -0.269514 -0.320349 2 1 0 0.216068 -0.175793 -1.360140 3 1 0 0.601154 -1.328765 -0.099198 4 6 0 -0.593194 0.351056 0.564811 5 1 0 -0.290903 0.272746 1.604793 6 1 0 -0.693935 1.405836 0.328444 7 6 0 1.857533 0.402878 -0.113691 8 1 0 1.832375 1.477544 -0.042925 9 6 0 -1.915100 -0.352239 0.354047 10 1 0 -2.033818 -1.291530 0.865876 11 6 0 -2.882069 0.100862 -0.414252 12 1 0 -3.798209 -0.440859 -0.553192 13 1 0 -2.802891 1.041423 -0.929387 14 6 0 3.009287 -0.226941 -0.037775 15 1 0 3.935591 0.301163 0.084831 16 1 0 3.076334 -1.298375 -0.095851 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641946 1.3565593 1.3483592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9328288343 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958684 -0.284446 -0.003649 -0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722463. 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) = -231.691145100 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.001167418 0.000934521 -0.001552192 2 1 -0.000226975 0.000251606 0.000673698 3 1 0.000032683 -0.001081321 -0.000154796 4 6 0.000110853 0.000723923 0.000653261 5 1 0.000405502 -0.000376591 0.000560893 6 1 0.000128818 -0.000138399 -0.000638826 7 6 0.002533532 -0.000950010 0.001520298 8 1 0.000015842 -0.001023042 -0.000374097 9 6 -0.001555014 0.001005664 0.000352104 10 1 0.000058891 -0.000755195 -0.000952215 11 6 0.000639035 0.000029935 0.001448457 12 1 0.000012041 -0.000137842 -0.000249115 13 1 0.000086852 0.000053071 -0.000369779 14 6 -0.000883198 0.001379827 -0.001212464 15 1 -0.000111666 0.000330801 0.000030030 16 1 -0.000079777 -0.000246949 0.000264742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533532 RMS 0.000809314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565927 RMS 0.000459455 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16005164D-03 EMin= 1.41788352D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782926 RMS(Int)= 0.03122574 Iteration 2 RMS(Cart)= 0.05305411 RMS(Int)= 0.00130226 Iteration 3 RMS(Cart)= 0.00191595 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R2 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R3 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R4 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R5 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R6 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R7 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R8 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R9 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R10 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R11 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R12 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R13 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R14 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 R15 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 A1 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A2 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A3 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A4 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A5 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A6 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A7 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A8 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A9 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A10 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A11 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A12 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A13 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A14 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A15 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A16 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A17 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A18 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A19 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A20 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A21 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 A22 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A23 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A24 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 D1 -3.12751 0.00002 0.00846 -0.00077 0.00769 -3.11982 D2 -1.08035 0.00009 -0.00440 0.00704 0.00265 -1.07771 D3 1.04006 0.00022 0.00702 0.00520 0.01222 1.05228 D4 1.11652 -0.00006 0.02341 -0.00944 0.01395 1.13048 D5 -3.11951 0.00000 0.01054 -0.00163 0.00891 -3.11060 D6 -0.99910 0.00014 0.02197 -0.00347 0.01849 -0.98061 D7 -1.01090 -0.00017 0.00794 -0.00571 0.00223 -1.00867 D8 1.03626 -0.00010 -0.00493 0.00210 -0.00281 1.03345 D9 -3.12652 0.00004 0.00650 0.00026 0.00676 -3.11975 D10 1.36316 -0.00063 -0.13199 -0.15097 -0.28296 1.08021 D11 -1.76127 -0.00086 -0.12413 -0.18201 -0.30614 -2.06741 D12 -2.86299 -0.00064 -0.13468 -0.15085 -0.28553 3.13466 D13 0.29576 -0.00087 -0.12682 -0.18189 -0.30872 -0.01296 D14 -0.73934 -0.00051 -0.12939 -0.14820 -0.27758 -1.01693 D15 2.41941 -0.00074 -0.12153 -0.17924 -0.30077 2.11864 D16 1.38393 -0.00068 -0.09942 -0.12603 -0.22545 1.15848 D17 -1.73730 -0.00039 -0.10990 -0.08700 -0.19690 -1.93420 D18 -0.71644 -0.00069 -0.09919 -0.12386 -0.22304 -0.93948 D19 2.44552 -0.00040 -0.10967 -0.08484 -0.19449 2.25103 D20 -2.78455 -0.00058 -0.09944 -0.12135 -0.22081 -3.00536 D21 0.37741 -0.00029 -0.10992 -0.08233 -0.19226 0.18515 D22 3.11390 0.00041 -0.01005 0.03540 0.02535 3.13926 D23 -0.02667 0.00028 -0.00831 0.02714 0.01882 -0.00785 D24 -0.00988 0.00017 -0.00182 0.00307 0.00126 -0.00862 D25 3.13273 0.00004 -0.00008 -0.00519 -0.00528 3.12746 D26 3.11822 -0.00039 0.01483 -0.03951 -0.02467 3.09355 D27 -0.03620 0.00006 0.00499 -0.00886 -0.00386 -0.04006 D28 -0.00225 -0.00009 0.00436 0.00084 0.00519 0.00295 D29 3.12651 0.00036 -0.00548 0.03149 0.02601 -3.13067 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.771551 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043799 -0.454673 -1.063229 2 1 0 -0.652181 -1.468202 -1.032439 3 1 0 -0.666442 0.006613 -1.971117 4 6 0 -0.502853 0.312885 0.170398 5 1 0 -0.908433 1.320021 0.157374 6 1 0 -0.856018 -0.169125 1.077082 7 6 0 -2.549052 -0.494002 -1.085387 8 1 0 -3.006678 -0.944820 -0.219389 9 6 0 1.002299 0.366273 0.156802 10 1 0 1.433780 0.944552 -0.643298 11 6 0 1.787302 -0.271302 0.999404 12 1 0 2.857562 -0.235652 0.921870 13 1 0 1.397584 -0.867224 1.805391 14 6 0 -3.308204 -0.025431 -2.053401 15 1 0 -4.379661 -0.083216 -2.015490 16 1 0 -2.896958 0.443498 -2.929269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086993 0.000000 3 H 1.086022 1.748256 0.000000 4 C 1.550356 2.154388 2.169482 0.000000 5 H 2.158179 3.042287 2.512782 1.085813 0.000000 6 H 2.167424 2.485805 3.059140 1.085879 1.751047 7 C 1.505930 2.133071 2.139942 2.532784 2.743495 8 H 2.192077 2.545316 3.074163 2.828938 3.110320 9 C 2.519711 2.741696 2.728020 1.506160 2.135540 10 H 2.876208 3.213106 2.655893 2.193548 2.503600 11 C 3.507593 3.392939 3.862912 2.504662 3.241652 12 H 4.382831 4.202000 4.565815 3.486831 4.145755 13 H 3.789398 3.551900 4.391562 2.770834 3.580184 14 C 2.508429 3.190361 2.643237 3.595794 3.529401 15 H 3.488948 4.096179 3.714570 4.468181 4.328954 16 H 2.779032 3.505936 2.466602 3.918767 3.774903 6 7 8 9 10 6 H 0.000000 7 C 2.765534 0.000000 8 H 2.628283 1.078244 0.000000 9 C 2.141706 3.859430 4.234663 0.000000 10 H 3.072972 4.257679 4.844284 1.077378 0.000000 11 C 2.646434 4.816629 4.992126 1.316324 2.074066 12 H 3.717418 5.772980 6.016203 2.095148 2.422764 13 H 2.469110 4.906306 4.848018 2.096572 3.046297 14 C 3.979168 1.316404 2.073595 4.859924 5.041395 15 H 4.689077 2.094031 2.419385 5.821201 6.060967 16 H 4.537796 2.097581 3.046788 4.973329 4.922602 11 12 13 14 15 11 C 0.000000 12 H 1.073657 0.000000 13 H 1.075462 1.819623 0.000000 14 C 5.945103 6.849313 6.143561 0.000000 15 H 6.867051 7.812088 6.970679 1.073684 0.000000 16 H 6.155299 6.957515 6.525190 1.075250 1.819568 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 0.533592 -0.184947 -0.473732 2 1 0 0.211689 0.134611 -1.461566 3 1 0 0.622244 -1.267009 -0.500678 4 6 0 -0.560145 0.219196 0.548037 5 1 0 -0.234306 -0.077651 1.540358 6 1 0 -0.668684 1.299636 0.550123 7 6 0 1.864992 0.439152 -0.148616 8 1 0 1.866432 1.516654 -0.108637 9 6 0 -1.874792 -0.439460 0.221863 10 1 0 -1.889498 -1.511592 0.327031 11 6 0 -2.944630 0.188851 -0.217887 12 1 0 -3.846767 -0.332082 -0.477730 13 1 0 -2.968729 1.256291 -0.346770 14 6 0 2.978403 -0.222684 0.086350 15 1 0 3.901400 0.277427 0.311659 16 1 0 3.021707 -1.296939 0.070117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172226 1.3604566 1.3437944 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 213.0861431243 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 -0.099516 -0.002596 -0.001457 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722266. 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) = -231.692326564 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.002330707 -0.000848370 -0.002709414 2 1 -0.000187688 0.000511852 0.000666085 3 1 -0.000913055 0.000206063 0.000533688 4 6 -0.002102450 0.001442164 0.002068344 5 1 -0.000211726 -0.000119185 -0.000406247 6 1 0.000857633 0.000006625 -0.000465229 7 6 -0.001919682 -0.000316419 0.000951974 8 1 -0.000253736 -0.000174274 -0.001115191 9 6 0.001705294 -0.001971353 -0.001070797 10 1 0.000343283 0.000154466 0.000738247 11 6 0.000524588 -0.000923023 0.000784285 12 1 -0.000178642 0.001224969 -0.000311053 13 1 -0.000834386 0.000607597 -0.000596316 14 6 -0.000302153 0.001358768 -0.000404965 15 1 0.000175135 -0.000254152 0.000878239 16 1 0.000966878 -0.000905727 0.000458349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709414 RMS 0.001038151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531044 RMS 0.000615429 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61103275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174454 RMS(Int)= 0.00342116 Iteration 2 RMS(Cart)= 0.00502942 RMS(Int)= 0.00011714 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R2 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R3 2.92975 0.00084 0.00028 0.00279 0.00307 2.93282 R4 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R5 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R6 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R7 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R8 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R9 2.48764 -0.00110 0.00038 -0.00216 -0.00177 2.48587 R10 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R11 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R12 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R13 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R14 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 R15 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 A1 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A2 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A3 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A4 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A5 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A6 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A7 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A8 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A9 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A10 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A11 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A12 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A13 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A14 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A15 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A16 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A17 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A18 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A19 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A20 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A21 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 A22 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A23 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A24 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 D1 -3.11982 0.00015 0.00103 -0.02075 -0.01971 -3.13954 D2 -1.07771 0.00028 0.00036 -0.01861 -0.01826 -1.09597 D3 1.05228 -0.00016 0.00164 -0.02573 -0.02409 1.02819 D4 1.13048 -0.00032 0.00188 -0.02925 -0.02737 1.10310 D5 -3.11060 -0.00019 0.00120 -0.02712 -0.02592 -3.13651 D6 -0.98061 -0.00063 0.00249 -0.03424 -0.03174 -1.01235 D7 -1.00867 0.00019 0.00030 -0.01942 -0.01912 -1.02778 D8 1.03345 0.00032 -0.00038 -0.01728 -0.01766 1.01578 D9 -3.11975 -0.00012 0.00091 -0.02440 -0.02349 3.13994 D10 1.08021 -0.00042 -0.03807 -0.09572 -0.13379 0.94641 D11 -2.06741 -0.00047 -0.04119 -0.09797 -0.13917 -2.20658 D12 3.13466 0.00010 -0.03842 -0.08643 -0.12486 3.00981 D13 -0.01296 0.00006 -0.04154 -0.08869 -0.13023 -0.14319 D14 -1.01693 -0.00020 -0.03735 -0.09472 -0.13206 -1.14899 D15 2.11864 -0.00024 -0.04047 -0.09698 -0.13743 1.98121 D16 1.15848 0.00016 -0.03033 -0.00629 -0.03660 1.12188 D17 -1.93420 -0.00054 -0.02649 -0.07033 -0.09685 -2.03105 D18 -0.93948 0.00038 -0.03001 -0.00634 -0.03633 -0.97581 D19 2.25103 -0.00032 -0.02617 -0.07038 -0.09658 2.15444 D20 -3.00536 0.00028 -0.02971 -0.00907 -0.03874 -3.04410 D21 0.18515 -0.00043 -0.02587 -0.07311 -0.09900 0.08615 D22 3.13926 0.00017 0.00341 0.00659 0.01000 -3.13393 D23 -0.00785 0.00056 0.00253 0.02326 0.02579 0.01794 D24 -0.00862 0.00013 0.00017 0.00427 0.00444 -0.00418 D25 3.12746 0.00052 -0.00071 0.02093 0.02022 -3.13550 D26 3.09355 0.00106 -0.00332 0.06270 0.05934 -3.13030 D27 -0.04006 0.00028 -0.00052 0.02859 0.02803 -0.01203 D28 0.00295 0.00030 0.00070 -0.00419 -0.00344 -0.00050 D29 -3.13067 -0.00048 0.00350 -0.03830 -0.03475 3.11777 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.294461 0.001800 NO RMS Displacement 0.091820 0.001200 NO Predicted change in Energy=-2.379074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040022 -0.499537 -1.098359 2 1 0 -0.642024 -1.509646 -1.059525 3 1 0 -0.676395 -0.040126 -2.011804 4 6 0 -0.497232 0.284497 0.126104 5 1 0 -0.895177 1.294222 0.091084 6 1 0 -0.857352 -0.178957 1.038667 7 6 0 -2.546323 -0.542627 -1.104477 8 1 0 -2.995188 -1.095673 -0.296084 9 6 0 1.010335 0.319783 0.124120 10 1 0 1.457980 0.847650 -0.701253 11 6 0 1.779033 -0.224628 1.042651 12 1 0 2.849787 -0.161229 0.998282 13 1 0 1.370704 -0.740736 1.892455 14 6 0 -3.315381 0.042948 -1.996721 15 1 0 -4.386276 -0.015067 -1.948615 16 1 0 -2.908226 0.599320 -2.821217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086384 0.000000 3 H 1.085203 1.751430 0.000000 4 C 1.551980 2.155372 2.169823 0.000000 5 H 2.157157 3.041325 2.500098 1.085878 0.000000 6 H 2.168645 2.493894 3.058986 1.085010 1.752027 7 C 1.506929 2.136235 2.138313 2.529276 2.744023 8 H 2.195836 2.508306 3.071592 2.884943 3.204924 9 C 2.523828 2.734614 2.745317 1.507981 2.140467 10 H 2.865767 3.177297 2.657300 2.196478 2.522811 11 C 3.550574 3.454263 3.923375 2.506123 3.219284 12 H 4.431814 4.271480 4.637806 3.487392 4.118993 13 H 3.848994 3.654652 4.463711 2.767722 3.538391 14 C 2.505713 3.230436 2.640336 3.536481 3.432492 15 H 3.486410 4.128398 3.710504 4.418015 4.249986 16 H 2.768738 3.561877 2.458681 3.820825 3.607873 6 7 8 9 10 6 H 0.000000 7 C 2.752806 0.000000 8 H 2.681841 1.077422 0.000000 9 C 2.138549 3.860443 4.268993 0.000000 10 H 3.072785 4.257922 4.875589 1.077159 0.000000 11 C 2.636783 4.839420 5.034294 1.315667 2.072211 12 H 3.707401 5.803883 6.059068 2.092633 2.417309 13 H 2.451282 4.935985 4.896601 2.093221 3.042681 14 C 3.912126 1.315465 2.071508 4.825601 5.011063 15 H 4.626448 2.091965 2.415304 5.790662 6.037840 16 H 4.439651 2.093374 3.042509 4.910018 4.860007 11 12 13 14 15 11 C 0.000000 12 H 1.073547 0.000000 13 H 1.074833 1.822926 0.000000 14 C 5.938218 6.857188 6.139971 0.000000 15 H 6.855846 7.814485 6.958681 1.073544 0.000000 16 H 6.130152 6.951383 6.505667 1.074765 1.823057 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 0.545921 -0.168399 -0.531656 2 1 0 0.212819 0.202252 -1.497000 3 1 0 0.647584 -1.245774 -0.612859 4 6 0 -0.542768 0.170133 0.521337 5 1 0 -0.211523 -0.197409 1.487939 6 1 0 -0.646949 1.247424 0.597736 7 6 0 1.872383 0.451483 -0.175171 8 1 0 1.898971 1.528355 -0.197022 9 6 0 -1.866201 -0.452638 0.154335 10 1 0 -1.882734 -1.529648 0.147504 11 6 0 -2.961191 0.217252 -0.134149 12 1 0 -3.881948 -0.277178 -0.379606 13 1 0 -2.991248 1.291530 -0.117178 14 6 0 2.953707 -0.218376 0.160204 15 1 0 3.872616 0.276326 0.411945 16 1 0 2.971310 -1.292606 0.189146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692537 1.3631889 1.3460840 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 213.1254971970 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025810 -0.000239 0.000394 Ang= -2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692464781 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891603 -0.000628362 -0.001023672 2 1 -0.000230398 0.000447140 0.000037444 3 1 -0.000260028 0.000268186 0.000296373 4 6 -0.000590694 -0.001282521 0.000001697 5 1 0.000546411 -0.000078139 -0.000214878 6 1 0.000168544 0.000017038 -0.000056034 7 6 -0.000759478 -0.001166781 0.001037506 8 1 -0.000023538 0.000433029 -0.000063004 9 6 0.000230386 0.003128353 0.000883709 10 1 0.000150765 -0.000957359 -0.000410389 11 6 0.000388645 0.000354829 0.001402969 12 1 -0.000104872 -0.000502921 -0.000712643 13 1 -0.000252699 -0.000463403 -0.000507404 14 6 -0.000575177 0.000274882 -0.001256876 15 1 0.000107443 0.000118668 0.000386098 16 1 0.000313085 0.000037360 0.000199104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128353 RMS 0.000734335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290395 RMS 0.000404789 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53452179D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381838 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016953 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R2 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R3 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R4 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R5 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R6 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R7 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R8 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R9 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R10 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R11 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R12 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R13 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R14 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 R15 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 A1 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A2 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A3 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A4 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A5 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A6 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A7 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A8 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A9 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A10 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A11 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A12 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A13 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A14 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A15 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A16 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A17 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A18 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A19 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A20 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A21 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 A22 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A23 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A24 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 D1 -3.13954 -0.00005 0.00620 -0.01096 -0.00476 3.13889 D2 -1.09597 0.00001 0.00562 -0.00926 -0.00364 -1.09960 D3 1.02819 0.00018 0.00765 -0.01028 -0.00263 1.02556 D4 1.10310 -0.00023 0.00869 -0.01687 -0.00817 1.09493 D5 -3.13651 -0.00016 0.00812 -0.01517 -0.00705 3.13962 D6 -1.01235 0.00000 0.01014 -0.01620 -0.00605 -1.01841 D7 -1.02778 -0.00003 0.00587 -0.00940 -0.00353 -1.03131 D8 1.01578 0.00003 0.00530 -0.00770 -0.00241 1.01337 D9 3.13994 0.00019 0.00732 -0.00873 -0.00141 3.13854 D10 0.94641 0.00010 0.03315 -0.00823 0.02492 0.97133 D11 -2.20658 -0.00011 0.03417 -0.01775 0.01642 -2.19016 D12 3.00981 0.00032 0.03036 -0.00132 0.02905 3.03885 D13 -0.14319 0.00011 0.03138 -0.01083 0.02055 -0.12264 D14 -1.14899 0.00011 0.03277 -0.00854 0.02422 -1.12476 D15 1.98121 -0.00010 0.03378 -0.01806 0.01573 1.99693 D16 1.12188 -0.00045 0.00513 -0.01431 -0.00920 1.11269 D17 -2.03105 0.00036 0.02421 -0.00296 0.02126 -2.00978 D18 -0.97581 -0.00050 0.00511 -0.01315 -0.00805 -0.98386 D19 2.15444 0.00030 0.02419 -0.00180 0.02241 2.17685 D20 -3.04410 -0.00021 0.00590 -0.01313 -0.00725 -3.05135 D21 0.08615 0.00059 0.02498 -0.00178 0.02321 0.10936 D22 -3.13393 0.00038 -0.00237 0.01251 0.01014 -3.12378 D23 0.01794 -0.00001 -0.00734 0.01089 0.00355 0.02149 D24 -0.00418 0.00016 -0.00132 0.00265 0.00133 -0.00285 D25 -3.13550 -0.00023 -0.00629 0.00103 -0.00526 -3.14076 D26 -3.13030 -0.00110 -0.01870 -0.00854 -0.02722 3.12567 D27 -0.01203 0.00014 -0.00862 0.00539 -0.00321 -0.01524 D28 -0.00050 -0.00027 0.00119 0.00328 0.00444 0.00395 D29 3.11777 0.00098 0.01126 0.01722 0.02845 -3.13697 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.049314 0.001800 NO RMS Displacement 0.013840 0.001200 NO Predicted change in Energy=-7.305534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037899 -0.493740 -1.097656 2 1 0 -0.634950 -1.501286 -1.062454 3 1 0 -0.679787 -0.026987 -2.009078 4 6 0 -0.498179 0.290653 0.128532 5 1 0 -0.898529 1.299061 0.092448 6 1 0 -0.857619 -0.174482 1.040199 7 6 0 -2.546120 -0.541862 -1.100184 8 1 0 -2.994764 -1.077291 -0.280391 9 6 0 1.010499 0.334296 0.131988 10 1 0 1.460774 0.857681 -0.694577 11 6 0 1.777086 -0.228105 1.042324 12 1 0 2.848087 -0.179241 0.990157 13 1 0 1.365157 -0.762343 1.878928 14 6 0 -3.314839 0.030966 -2.001951 15 1 0 -4.385636 -0.020351 -1.948506 16 1 0 -2.905034 0.573224 -2.834474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085705 0.000000 3 H 1.084801 1.752617 0.000000 4 C 1.552452 2.155968 2.168699 0.000000 5 H 2.156364 3.040594 2.494526 1.085573 0.000000 6 H 2.169066 2.496225 3.058017 1.084751 1.752494 7 C 1.508991 2.138805 2.138780 2.529207 2.743342 8 H 2.199494 2.521927 3.074185 2.876009 3.190652 9 C 2.528557 2.739262 2.751682 1.509313 2.139327 10 H 2.869177 3.176810 2.663185 2.199210 2.525971 11 C 3.546014 3.445141 3.922720 2.506184 3.223882 12 H 4.422529 4.253536 4.632979 3.487219 4.126547 13 H 3.834955 3.632932 4.454115 2.764907 3.544739 14 C 2.505499 3.226803 2.635699 3.541182 3.439931 15 H 3.486457 4.128668 3.706349 4.418498 4.250442 16 H 2.764263 3.549216 2.448113 3.827820 3.622123 6 7 8 9 10 6 H 0.000000 7 C 2.750862 0.000000 8 H 2.669534 1.077045 0.000000 9 C 2.138590 3.864639 4.266704 0.000000 10 H 3.074045 4.263618 4.875190 1.076981 0.000000 11 C 2.635252 4.835173 5.024067 1.316306 2.072633 12 H 3.706047 5.796421 6.046461 2.092105 2.416231 13 H 2.447403 4.921566 4.875527 2.092893 3.042458 14 C 3.915970 1.316148 2.072306 4.832624 5.019877 15 H 4.626339 2.091755 2.415420 5.794178 6.043491 16 H 4.445680 2.092845 3.042301 4.918169 4.870355 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074711 1.824556 0.000000 14 C 5.938218 6.854091 6.131307 0.000000 15 H 6.853274 7.809464 6.947764 1.073357 0.000000 16 H 6.131390 6.949275 6.498803 1.074746 1.824678 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 0.544754 -0.173247 -0.527259 2 1 0 0.210295 0.188837 -1.494620 3 1 0 0.649954 -1.250695 -0.596782 4 6 0 -0.543414 0.170649 0.525229 5 1 0 -0.210844 -0.193583 1.492286 6 1 0 -0.647623 1.248021 0.596610 7 6 0 1.870995 0.453383 -0.173038 8 1 0 1.891516 1.530223 -0.177694 9 6 0 -1.870339 -0.453241 0.167382 10 1 0 -1.888622 -1.530029 0.158307 11 6 0 -2.958421 0.219441 -0.142842 12 1 0 -3.874903 -0.274445 -0.404163 13 1 0 -2.978199 1.293952 -0.149101 14 6 0 2.956475 -0.216967 0.150395 15 1 0 3.872253 0.279035 0.410064 16 1 0 2.975879 -1.291425 0.165892 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215741 1.3630855 1.3458091 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 213.0711146573 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001754 0.000005 0.000046 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692532775 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126825 -0.000322127 -0.000228272 2 1 -0.000055311 0.000063385 -0.000036891 3 1 -0.000133713 -0.000038252 -0.000054106 4 6 0.000095541 -0.000031877 0.000231284 5 1 0.000050448 0.000019059 -0.000018753 6 1 0.000064798 0.000033938 0.000065960 7 6 0.000011501 0.000208821 0.000159060 8 1 0.000107437 0.000025421 -0.000032867 9 6 -0.000063342 -0.000084585 0.000051311 10 1 -0.000008008 0.000145289 0.000112680 11 6 -0.000183390 -0.000238968 -0.000244115 12 1 -0.000008975 0.000055428 -0.000012989 13 1 -0.000024940 0.000208441 0.000063713 14 6 0.000036629 -0.000004463 -0.000115114 15 1 -0.000019428 -0.000044733 -0.000037355 16 1 0.000003927 0.000005224 0.000096453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322127 RMS 0.000115358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286125 RMS 0.000088216 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4000D+00 2.4705D-01 Trust test= 9.31D-01 RLast= 8.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43845831D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06392 0.00101 0.02174 Iteration 1 RMS(Cart)= 0.00517436 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R2 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R3 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R4 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R5 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R6 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R7 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R8 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R9 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R10 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R11 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R12 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R13 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R14 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 R15 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 A1 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A2 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A3 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A4 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A5 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A6 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A7 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A8 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A9 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A10 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A11 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A12 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A13 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A14 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A15 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A16 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A17 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A18 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A19 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A20 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A21 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 A22 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A23 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A24 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 D1 3.13889 0.00001 0.00069 0.00243 0.00313 -3.14117 D2 -1.09960 0.00006 0.00067 0.00315 0.00383 -1.09578 D3 1.02556 0.00005 0.00051 0.00358 0.00409 1.02965 D4 1.09493 -0.00009 0.00103 0.00077 0.00180 1.09673 D5 3.13962 -0.00004 0.00101 0.00149 0.00250 -3.14107 D6 -1.01841 -0.00005 0.00084 0.00192 0.00276 -1.01565 D7 -1.03131 0.00001 0.00069 0.00264 0.00334 -1.02798 D8 1.01337 0.00006 0.00067 0.00336 0.00404 1.01741 D9 3.13854 0.00005 0.00051 0.00379 0.00430 -3.14035 D10 0.97133 -0.00001 0.00704 -0.00318 0.00385 0.97518 D11 -2.19016 0.00004 0.00840 -0.00168 0.00672 -2.18344 D12 3.03885 -0.00004 0.00653 -0.00285 0.00368 3.04254 D13 -0.12264 0.00001 0.00790 -0.00135 0.00655 -0.11609 D14 -1.12476 -0.00001 0.00694 -0.00358 0.00336 -1.12140 D15 1.99693 0.00004 0.00830 -0.00208 0.00623 2.00316 D16 1.11269 0.00002 0.00653 0.00127 0.00780 1.12049 D17 -2.00978 -0.00003 0.00464 0.00268 0.00732 -2.00246 D18 -0.98386 0.00003 0.00637 0.00180 0.00817 -0.97569 D19 2.17685 -0.00002 0.00448 0.00321 0.00769 2.18455 D20 -3.05135 0.00008 0.00631 0.00241 0.00873 -3.04262 D21 0.10936 0.00003 0.00442 0.00383 0.00825 0.11761 D22 -3.12378 -0.00007 -0.00166 -0.00136 -0.00302 -3.12680 D23 0.02149 -0.00007 -0.00130 -0.00244 -0.00374 0.01775 D24 -0.00285 -0.00003 -0.00024 0.00019 -0.00005 -0.00290 D25 -3.14076 -0.00003 0.00011 -0.00089 -0.00078 -3.14154 D26 3.12567 0.00006 0.00155 -0.00145 0.00009 3.12576 D27 -0.01524 -0.00016 -0.00028 -0.00492 -0.00520 -0.02044 D28 0.00395 0.00001 -0.00042 0.00001 -0.00041 0.00354 D29 -3.13697 -0.00021 -0.00224 -0.00345 -0.00569 3.14052 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.019509 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038382 -0.494291 -1.095517 2 1 0 -0.637467 -1.502466 -1.059696 3 1 0 -0.680342 -0.028880 -2.007600 4 6 0 -0.498449 0.290662 0.130698 5 1 0 -0.899738 1.298672 0.095056 6 1 0 -0.855847 -0.174771 1.043027 7 6 0 -2.546620 -0.539043 -1.098199 8 1 0 -2.996459 -1.069799 -0.276193 9 6 0 1.009757 0.337108 0.132797 10 1 0 1.458616 0.868005 -0.689676 11 6 0 1.777435 -0.231207 1.038270 12 1 0 2.848306 -0.180200 0.985857 13 1 0 1.366339 -0.768460 1.873272 14 6 0 -3.313333 0.029154 -2.004716 15 1 0 -4.384280 -0.021357 -1.953249 16 1 0 -2.901289 0.567067 -2.838827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084755 1.752659 0.000000 4 C 1.552831 2.156773 2.169680 0.000000 5 H 2.156711 3.041153 2.496336 1.085536 0.000000 6 H 2.169974 2.496379 3.059152 1.084760 1.752600 7 C 1.508905 2.138816 2.137819 2.528558 2.741036 8 H 2.199220 2.523078 3.073383 2.873408 3.184921 9 C 2.528805 2.742155 2.751669 1.508922 2.138270 10 H 2.873248 3.185845 2.667671 2.199191 2.522520 11 C 3.542752 3.442283 3.919047 2.505131 3.224506 12 H 4.420081 4.252444 4.629799 3.486226 4.126550 13 H 3.830348 3.627162 4.449388 2.763284 3.545446 14 C 2.505203 3.224776 2.633632 3.542873 3.441825 15 H 3.486317 4.126831 3.704345 4.420394 4.252066 16 H 2.763338 3.545866 2.445137 3.829899 3.626172 6 7 8 9 10 6 H 0.000000 7 C 2.752501 0.000000 8 H 2.669015 1.076917 0.000000 9 C 2.137993 3.864041 4.265727 0.000000 10 H 3.073496 4.264809 4.875833 1.076935 0.000000 11 C 2.633892 4.832880 5.022064 1.316128 2.072610 12 H 3.704598 5.794591 6.045282 2.091789 2.416068 13 H 2.445380 4.918692 4.872886 2.092531 3.042242 14 C 3.920403 1.316233 2.072654 4.832484 5.020408 15 H 4.631528 2.091914 2.416153 5.794456 6.043758 16 H 4.450050 2.092620 3.042282 4.917287 4.870132 11 12 13 14 15 11 C 0.000000 12 H 1.073365 0.000000 13 H 1.074649 1.824769 0.000000 14 C 5.936621 6.852237 6.129789 0.000000 15 H 6.852734 7.808577 6.947665 1.073372 0.000000 16 H 6.128588 6.945823 6.496165 1.074651 1.824762 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 0.544134 -0.170434 -0.527026 2 1 0 0.211134 0.194622 -1.493606 3 1 0 0.649714 -1.247605 -0.599490 4 6 0 -0.544170 0.171689 0.526458 5 1 0 -0.210922 -0.192998 1.493069 6 1 0 -0.650430 1.248803 0.598837 7 6 0 1.870392 0.453872 -0.169149 8 1 0 1.890778 1.530594 -0.166995 9 6 0 -1.870180 -0.453891 0.169817 10 1 0 -1.889488 -1.530650 0.167848 11 6 0 -2.956677 0.218001 -0.146854 12 1 0 -3.873039 -0.276680 -0.407013 13 1 0 -2.976270 1.292439 -0.155117 14 6 0 2.956544 -0.219154 0.146728 15 1 0 3.873409 0.274582 0.406941 16 1 0 2.974856 -1.293611 0.155687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119723 1.3636750 1.3463884 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 213.0903823628 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 0.000022 0.000004 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534991 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000063157 0.000064012 0.000033790 2 1 0.000004852 0.000005679 0.000022871 3 1 0.000036488 0.000000781 0.000010256 4 6 0.000122251 0.000122708 0.000033783 5 1 -0.000082126 -0.000002172 -0.000029094 6 1 -0.000029061 -0.000026205 -0.000030935 7 6 -0.000051647 -0.000041240 -0.000160811 8 1 0.000002462 0.000002788 0.000014139 9 6 -0.000031911 -0.000141809 -0.000038837 10 1 -0.000007304 0.000000291 0.000000749 11 6 0.000040378 0.000105668 0.000047340 12 1 0.000013596 -0.000017685 0.000017601 13 1 0.000009514 -0.000053467 -0.000031495 14 6 0.000045521 -0.000012106 0.000132311 15 1 -0.000004124 0.000018883 -0.000005255 16 1 -0.000005732 -0.000026124 -0.000016414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160811 RMS 0.000055246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105329 RMS 0.000029418 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2058D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61005843D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23933 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097581 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R2 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R3 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R4 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R5 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R6 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R7 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R8 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R9 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R10 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R11 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R12 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R13 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R14 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R15 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 A1 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A2 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A3 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A4 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A5 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A6 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A7 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A8 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A9 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A10 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A11 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A12 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A13 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A14 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A15 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A16 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A17 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A18 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A19 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A20 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A21 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 A22 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A23 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A24 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 D1 -3.14117 0.00002 -0.00075 0.00038 -0.00037 -3.14154 D2 -1.09578 -0.00002 -0.00092 0.00024 -0.00069 -1.09646 D3 1.02965 -0.00003 -0.00107 0.00016 -0.00091 1.02873 D4 1.09673 0.00004 -0.00038 0.00023 -0.00015 1.09657 D5 -3.14107 0.00001 -0.00055 0.00008 -0.00047 -3.14154 D6 -1.01565 0.00000 -0.00070 0.00000 -0.00070 -1.01634 D7 -1.02798 0.00001 -0.00080 0.00018 -0.00062 -1.02860 D8 1.01741 -0.00003 -0.00097 0.00003 -0.00094 1.01648 D9 -3.14035 -0.00004 -0.00111 -0.00005 -0.00116 -3.14151 D10 0.97518 0.00000 0.00053 -0.00079 -0.00027 0.97492 D11 -2.18344 -0.00002 0.00011 -0.00173 -0.00161 -2.18506 D12 3.04254 0.00001 0.00050 -0.00073 -0.00022 3.04231 D13 -0.11609 -0.00001 0.00009 -0.00166 -0.00157 -0.11766 D14 -1.12140 0.00002 0.00063 -0.00058 0.00005 -1.12135 D15 2.00316 -0.00001 0.00022 -0.00151 -0.00129 2.00186 D16 1.12049 0.00002 -0.00029 0.00216 0.00187 1.12236 D17 -2.00246 0.00000 -0.00091 0.00194 0.00103 -2.00143 D18 -0.97569 0.00004 -0.00042 0.00223 0.00181 -0.97388 D19 2.18455 0.00002 -0.00104 0.00201 0.00097 2.18551 D20 -3.04262 -0.00002 -0.00059 0.00195 0.00136 -3.04127 D21 0.11761 -0.00004 -0.00122 0.00173 0.00052 0.11813 D22 -3.12680 0.00002 0.00040 0.00055 0.00095 -3.12585 D23 0.01775 0.00004 0.00075 0.00056 0.00131 0.01906 D24 -0.00290 0.00000 -0.00002 -0.00042 -0.00045 -0.00335 D25 -3.14154 0.00001 0.00032 -0.00042 -0.00009 3.14156 D26 3.12576 0.00000 0.00063 -0.00039 0.00025 3.12601 D27 -0.02044 0.00006 0.00141 0.00027 0.00168 -0.01876 D28 0.00354 -0.00001 -0.00001 -0.00061 -0.00063 0.00291 D29 3.14052 0.00005 0.00077 0.00004 0.00081 3.14133 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003264 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.127849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038100 -0.494067 -1.095666 2 1 0 -0.636797 -1.502061 -1.059125 3 1 0 -0.679944 -0.029101 -2.007943 4 6 0 -0.498419 0.291590 0.130203 5 1 0 -0.899783 1.299576 0.093674 6 1 0 -0.856518 -0.173395 1.042488 7 6 0 -2.546294 -0.539608 -1.098381 8 1 0 -2.995709 -1.070293 -0.276084 9 6 0 1.009789 0.337240 0.132881 10 1 0 1.459057 0.868830 -0.688921 11 6 0 1.777077 -0.231606 1.038370 12 1 0 2.847999 -0.180915 0.986426 13 1 0 1.365628 -0.770187 1.872342 14 6 0 -3.313461 0.028901 -2.004198 15 1 0 -4.384394 -0.021535 -1.952234 16 1 0 -2.901886 0.566827 -2.838528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552825 2.156579 2.169668 0.000000 5 H 2.156575 3.040934 2.496098 1.085571 0.000000 6 H 2.169678 2.496079 3.058942 1.084763 1.752645 7 C 1.508884 2.138700 2.138032 2.528655 2.741276 8 H 2.199087 2.522706 3.073464 2.873369 3.185264 9 C 2.528685 2.741377 2.751823 1.508901 2.138713 10 H 2.873799 3.186029 2.668600 2.199064 2.522325 11 C 3.542346 3.440978 3.918926 2.505272 3.225298 12 H 4.419834 4.251295 4.629868 3.486387 4.127315 13 H 3.829258 3.624754 4.448616 2.763529 3.546782 14 C 2.505233 3.225142 2.634158 3.542475 3.441151 15 H 3.486356 4.127237 3.704876 4.419886 4.251305 16 H 2.763470 3.546436 2.445819 3.829592 3.625349 6 7 8 9 10 6 H 0.000000 7 C 2.751867 0.000000 8 H 2.668182 1.076928 0.000000 9 C 2.138045 3.864013 4.265257 0.000000 10 H 3.073418 4.265465 4.876020 1.076935 0.000000 11 C 2.634242 4.832402 5.021023 1.316141 2.072591 12 H 3.704949 5.794263 6.044324 2.091899 2.416177 13 H 2.445967 4.917468 4.871043 2.092544 3.042232 14 C 3.919156 1.316150 2.072576 4.832460 5.021191 15 H 4.630046 2.091907 2.416158 5.794276 6.044388 16 H 4.449016 2.092548 3.042217 4.917640 4.871329 11 12 13 14 15 11 C 0.000000 12 H 1.073379 0.000000 13 H 1.074648 1.824695 0.000000 14 C 5.936216 6.852112 6.128619 0.000000 15 H 6.852122 7.808242 6.946266 1.073379 0.000000 16 H 6.128665 6.946263 6.495505 1.074647 1.824696 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 0.543951 -0.169932 -0.527238 2 1 0 0.210272 0.196991 -1.492876 3 1 0 0.649490 -1.246967 -0.601920 4 6 0 -0.543971 0.170040 0.527328 5 1 0 -0.210244 -0.196845 1.492981 6 1 0 -0.649563 1.247068 0.601982 7 6 0 1.870243 0.454090 -0.169082 8 1 0 1.890163 1.530826 -0.165136 9 6 0 -1.870261 -0.454070 0.169247 10 1 0 -1.890321 -1.530814 0.166334 11 6 0 -2.956376 0.218806 -0.146697 12 1 0 -3.873020 -0.274922 -0.407732 13 1 0 -2.975072 1.293261 -0.154737 14 6 0 2.956420 -0.218920 0.146400 15 1 0 3.873055 0.274700 0.407667 16 1 0 2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 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 213.0939565950 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\anti2\anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 -0.000016 0.000014 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535280 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000014548 -0.000028017 -0.000034633 2 1 0.000010563 0.000000472 0.000006307 3 1 0.000007464 0.000000364 0.000007210 4 6 0.000020135 0.000024668 0.000031773 5 1 -0.000003347 -0.000009655 -0.000003041 6 1 -0.000009756 -0.000004787 -0.000006875 7 6 -0.000004702 0.000038275 0.000010825 8 1 -0.000000201 -0.000018628 -0.000004625 9 6 -0.000011770 0.000024924 -0.000001149 10 1 0.000004272 -0.000007746 -0.000003284 11 6 0.000010357 -0.000020602 -0.000012790 12 1 -0.000001697 0.000002868 0.000003521 13 1 -0.000001761 0.000003985 0.000007206 14 6 -0.000008051 -0.000003230 0.000008821 15 1 0.000001576 0.000000452 -0.000001582 16 1 0.000001468 -0.000003342 -0.000007683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038275 RMS 0.000013386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021267 RMS 0.000006025 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.35036920D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85246 0.10477 0.03936 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034821 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R2 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R3 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R4 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R5 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R6 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R7 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R8 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R9 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R10 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R11 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R12 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R13 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 A1 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A2 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A3 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A4 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A5 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A6 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A7 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A8 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A9 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A10 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A11 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A12 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A13 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A14 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A15 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A16 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A17 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A18 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A19 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A20 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A21 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 A22 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A23 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14154 0.00000 -0.00008 -0.00002 -0.00010 3.14155 D2 -1.09646 -0.00001 -0.00006 -0.00011 -0.00017 -1.09663 D3 1.02873 0.00000 -0.00005 -0.00012 -0.00017 1.02857 D4 1.09657 0.00000 -0.00005 0.00001 -0.00004 1.09654 D5 -3.14154 0.00000 -0.00003 -0.00007 -0.00011 3.14154 D6 -1.01634 0.00000 -0.00002 -0.00008 -0.00010 -1.01644 D7 -1.02860 0.00000 -0.00005 -0.00003 -0.00008 -1.02868 D8 1.01648 0.00000 -0.00004 -0.00011 -0.00015 1.01632 D9 -3.14151 0.00000 -0.00003 -0.00012 -0.00015 3.14152 D10 0.97492 -0.00001 -0.00032 -0.00075 -0.00107 0.97385 D11 -2.18506 0.00000 -0.00021 -0.00039 -0.00060 -2.18566 D12 3.04231 0.00000 -0.00032 -0.00063 -0.00095 3.04136 D13 -0.11766 0.00001 -0.00022 -0.00027 -0.00049 -0.11815 D14 -1.12135 -0.00001 -0.00034 -0.00066 -0.00099 -1.12234 D15 2.00186 0.00000 -0.00024 -0.00029 -0.00053 2.00133 D16 1.12236 0.00000 -0.00061 0.00040 -0.00021 1.12215 D17 -2.00143 0.00000 -0.00061 0.00076 0.00015 -2.00128 D18 -0.97388 0.00000 -0.00062 0.00045 -0.00017 -0.97405 D19 2.18551 0.00001 -0.00062 0.00081 0.00018 2.18570 D20 -3.04127 -0.00001 -0.00058 0.00027 -0.00031 -3.04158 D21 0.11813 0.00000 -0.00059 0.00063 0.00004 0.11817 D22 -3.12585 -0.00001 -0.00004 -0.00017 -0.00021 -3.12606 D23 0.01906 0.00000 -0.00003 0.00006 0.00003 0.01909 D24 -0.00335 0.00000 0.00007 0.00020 0.00027 -0.00308 D25 3.14156 0.00001 0.00008 0.00043 0.00051 -3.14112 D26 3.12601 0.00000 0.00010 -0.00017 -0.00007 3.12594 D27 -0.01876 -0.00001 0.00001 -0.00029 -0.00028 -0.01904 D28 0.00291 0.00001 0.00009 0.00021 0.00030 0.00321 D29 3.14133 0.00000 0.00000 0.00009 0.00009 3.14142 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7137 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3458 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9708 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4082 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9647 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.351 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3447 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4092 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.352 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7138 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9698 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.9647 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5069 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.8076 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6772 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5031 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.8103 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6789 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8666 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8239 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3092 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8667 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8236 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.8227 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 58.942 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8291 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0032 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -58.232 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.9343 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.2398 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0045 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 55.8587 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -125.1945 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.3116 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -6.7415 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -64.2486 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 114.6983 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 64.3066 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -114.6734 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -55.7993 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 125.2207 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -174.2517 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 6.7683 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.0979 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.0918 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.1918 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -180.0021 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.1072 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -1.0747 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.1668 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 179.9849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038100 -0.494067 -1.095666 2 1 0 -0.636797 -1.502061 -1.059125 3 1 0 -0.679944 -0.029101 -2.007943 4 6 0 -0.498419 0.291590 0.130203 5 1 0 -0.899783 1.299576 0.093674 6 1 0 -0.856518 -0.173395 1.042488 7 6 0 -2.546294 -0.539608 -1.098381 8 1 0 -2.995709 -1.070293 -0.276084 9 6 0 1.009789 0.337240 0.132881 10 1 0 1.459057 0.868830 -0.688921 11 6 0 1.777077 -0.231606 1.038370 12 1 0 2.847999 -0.180915 0.986426 13 1 0 1.365628 -0.770187 1.872342 14 6 0 -3.313461 0.028901 -2.004198 15 1 0 -4.384394 -0.021535 -1.952234 16 1 0 -2.901886 0.566827 -2.838528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.084767 1.752635 0.000000 4 C 1.552825 2.156579 2.169668 0.000000 5 H 2.156575 3.040934 2.496098 1.085571 0.000000 6 H 2.169678 2.496079 3.058942 1.084763 1.752645 7 C 1.508884 2.138700 2.138032 2.528655 2.741276 8 H 2.199087 2.522706 3.073464 2.873369 3.185264 9 C 2.528685 2.741377 2.751823 1.508901 2.138713 10 H 2.873799 3.186029 2.668600 2.199064 2.522325 11 C 3.542346 3.440978 3.918926 2.505272 3.225298 12 H 4.419834 4.251295 4.629868 3.486387 4.127315 13 H 3.829258 3.624754 4.448616 2.763529 3.546782 14 C 2.505233 3.225142 2.634158 3.542475 3.441151 15 H 3.486356 4.127237 3.704876 4.419886 4.251305 16 H 2.763470 3.546436 2.445819 3.829592 3.625349 6 7 8 9 10 6 H 0.000000 7 C 2.751867 0.000000 8 H 2.668182 1.076928 0.000000 9 C 2.138045 3.864013 4.265257 0.000000 10 H 3.073418 4.265465 4.876020 1.076935 0.000000 11 C 2.634242 4.832402 5.021023 1.316141 2.072591 12 H 3.704949 5.794263 6.044324 2.091899 2.416177 13 H 2.445967 4.917468 4.871043 2.092544 3.042232 14 C 3.919156 1.316150 2.072576 4.832460 5.021191 15 H 4.630046 2.091907 2.416158 5.794276 6.044388 16 H 4.449016 2.092548 3.042217 4.917640 4.871329 11 12 13 14 15 11 C 0.000000 12 H 1.073379 0.000000 13 H 1.074648 1.824695 0.000000 14 C 5.936216 6.852112 6.128619 0.000000 15 H 6.852122 7.808242 6.946266 1.073379 0.000000 16 H 6.128665 6.946263 6.495505 1.074647 1.824696 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 0.543951 -0.169932 -0.527238 2 1 0 0.210272 0.196991 -1.492876 3 1 0 0.649490 -1.246967 -0.601920 4 6 0 -0.543971 0.170040 0.527328 5 1 0 -0.210244 -0.196845 1.492981 6 1 0 -0.649563 1.247068 0.601982 7 6 0 1.870243 0.454090 -0.169082 8 1 0 1.890163 1.530826 -0.165136 9 6 0 -1.870261 -0.454070 0.169247 10 1 0 -1.890321 -1.530814 0.166334 11 6 0 -2.956376 0.218806 -0.146697 12 1 0 -3.873020 -0.274922 -0.407732 13 1 0 -2.975072 1.293261 -0.154737 14 6 0 2.956420 -0.218920 0.146400 15 1 0 3.873055 0.274700 0.407667 16 1 0 2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462934 0.382651 0.391656 0.234589 -0.049127 -0.043497 2 H 0.382651 0.500991 -0.022577 -0.049124 0.003367 -0.001046 3 H 0.391656 -0.022577 0.499277 -0.043497 -0.001045 0.002813 4 C 0.234589 -0.049124 -0.043497 5.462937 0.382655 0.391655 5 H -0.049127 0.003367 -0.001045 0.382655 0.500992 -0.022577 6 H -0.043497 -0.001046 0.002813 0.391655 -0.022577 0.499279 7 C 0.273827 -0.045523 -0.049640 -0.082159 0.000961 -0.000107 8 H -0.040150 -0.000551 0.002211 -0.000139 0.000209 0.001405 9 C -0.082155 0.000959 -0.000106 0.273838 -0.045516 -0.049638 10 H -0.000137 0.000209 0.001403 -0.040154 -0.000553 0.002211 11 C 0.000763 0.000917 0.000182 -0.080086 0.000950 0.001785 12 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 13 H 0.000056 0.000062 0.000003 -0.001950 0.000058 0.002263 14 C -0.080092 0.000948 0.001785 0.000763 0.000916 0.000182 15 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 16 H -0.001950 0.000058 0.002263 0.000056 0.000061 0.000003 7 8 9 10 11 12 1 C 0.273827 -0.040150 -0.082155 -0.000137 0.000763 -0.000070 2 H -0.045523 -0.000551 0.000959 0.000209 0.000917 -0.000010 3 H -0.049640 0.002211 -0.000106 0.001403 0.000182 0.000000 4 C -0.082159 -0.000139 0.273838 -0.040154 -0.080086 0.002628 5 H 0.000961 0.000209 -0.045516 -0.000553 0.000950 -0.000059 6 H -0.000107 0.001405 -0.049638 0.002211 0.001785 0.000055 7 C 5.268836 0.398237 0.004458 -0.000032 -0.000055 0.000001 8 H 0.398237 0.459310 -0.000032 0.000000 0.000002 0.000000 9 C 0.004458 -0.000032 5.268814 0.398238 0.544580 -0.051141 10 H -0.000032 0.000000 0.398238 0.459311 -0.040981 -0.002116 11 C -0.000055 0.000002 0.544580 -0.040981 5.195543 0.396010 12 H 0.000001 0.000000 -0.051141 -0.002116 0.396010 0.466150 13 H -0.000001 0.000000 -0.054804 0.002310 0.399802 -0.021668 14 C 0.544583 -0.040982 -0.000055 0.000002 0.000000 0.000000 15 H -0.051142 -0.002115 0.000001 0.000000 0.000000 0.000000 16 H -0.054803 0.002310 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000056 -0.080092 0.002628 -0.001950 2 H 0.000062 0.000948 -0.000059 0.000058 3 H 0.000003 0.001785 0.000055 0.002263 4 C -0.001950 0.000763 -0.000070 0.000056 5 H 0.000058 0.000916 -0.000010 0.000061 6 H 0.002263 0.000182 0.000000 0.000003 7 C -0.000001 0.544583 -0.051142 -0.054803 8 H 0.000000 -0.040982 -0.002115 0.002310 9 C -0.054804 -0.000055 0.000001 -0.000001 10 H 0.002310 0.000002 0.000000 0.000000 11 C 0.399802 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.469528 0.000000 0.000000 0.000000 14 C 0.000000 5.195546 0.396009 0.399802 15 H 0.000000 0.396009 0.466154 -0.021668 16 H 0.000000 0.399802 -0.021668 0.469529 Mulliken charges: 1 1 C -0.451926 2 H 0.228727 3 H 0.215216 4 C -0.451943 5 H 0.228718 6 H 0.215214 7 C -0.207443 8 H 0.220286 9 C -0.207438 10 H 0.220289 11 C -0.419411 12 H 0.210221 13 H 0.204342 14 C -0.419409 15 H 0.210217 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007984 4 C -0.008011 7 C 0.012843 9 C 0.012851 11 C -0.004848 14 C -0.004851 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= -0.0375 XZ= 1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= -0.0375 XZ= 1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= -0.0003 XXY= -0.0031 XXZ= -0.0005 XZZ= -0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= 3.9095 XXXZ= 36.2297 YYYX= -1.7146 YYYZ= -0.1313 ZZZX= 1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= 0.6208 ZZXY= -0.2034 N-N= 2.130939565950D+02 E-N=-9.643628982234D+02 KE= 2.312829489601D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RHF|3-21G|C6H10|SDS111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.03 80999449,-0.494067157,-1.09566552|H,-0.6367966199,-1.5020614316,-1.059 1249404|H,-0.679944168,-0.0291008992,-2.007942573|C,-0.4984191251,0.29 15898285,0.1302025128|H,-0.8997827851,1.2995760743,0.0936744726|H,-0.8 565181488,-0.1733951876,1.0424880233|C,-2.5462939354,-0.5396079445,-1. 098381044|H,-2.995709106,-1.0702928096,-0.2760837635|C,1.0097890433,0. 3372395444,0.1328809851|H,1.4590570938,0.8688298071,-0.6889210009|C,1. 7770770101,-0.2316063037,1.0383703074|H,2.8479993152,-0.1809154429,0.9 864255833|H,1.3656281769,-0.7701874558,1.8723418441|C,-3.313460537,0.0 289009833,-2.004197732|H,-4.3843940754,-0.0215348957,-1.9522339576|H,- 2.9018861138,0.5668267001,-2.8385283872||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6925353|RMSD=3.879e-009|RMSF=1.339e-005|Dipole=0.0000185 ,0.0001148,0.0000712|Quadrupole=0.7812363,-1.0962764,0.3150401,0.05931 05,-0.5700634,-2.2427848|PG=C01 [X(C6H10)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:16:08 2014.