Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5552. 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-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.ch k Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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 -2. 0.77049 0. C -1.98294 1.98259 -0.67724 H -2.13821 0.79271 1.06639 H -2.10311 2.9139 -0.15962 H -1.84848 2.02172 -1.74199 C -1.85036 -0.4684 -0.609 H -1.70927 -0.55182 -1.67034 H -1.871 -1.37708 -0.04016 C 0.30841 0.65435 -1.2087 C 0.22115 1.9778 -0.79759 H 0.49299 0.46313 -2.25089 H 0.33325 2.78733 -1.49171 H 0.03835 2.22883 0.23045 C 0.17303 -0.43844 -0.36277 H -0.01218 -0.30822 0.68701 H 0.24899 -1.4428 -0.73046 Add virtual bond connecting atoms C14 and C6 Dist= 3.85D+00. The following ModRedundant input section has been read: B 2 10 F B 6 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0755 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(2,4) 1.0722 estimate D2E/DX2 ! ! R5 R(2,5) 1.0739 estimate D2E/DX2 ! ! R6 R(2,10) 2.2074 Frozen ! ! R7 R(6,7) 1.0739 estimate D2E/DX2 ! ! R8 R(6,8) 1.0722 estimate D2E/DX2 ! ! R9 R(6,14) 2.0385 Frozen ! ! R10 R(9,10) 1.3886 estimate D2E/DX2 ! ! R11 R(9,11) 1.0755 estimate D2E/DX2 ! ! R12 R(9,14) 1.3886 estimate D2E/DX2 ! ! R13 R(10,12) 1.0722 estimate D2E/DX2 ! ! R14 R(10,13) 1.0739 estimate D2E/DX2 ! ! R15 R(14,15) 1.0739 estimate D2E/DX2 ! ! R16 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8479 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.3043 estimate D2E/DX2 ! ! A3 A(3,1,6) 117.8479 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.4232 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.1248 estimate D2E/DX2 ! ! A6 A(4,2,5) 117.452 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.1248 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.4232 estimate D2E/DX2 ! ! A9 A(1,6,14) 92.3427 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.452 estimate D2E/DX2 ! ! A11 A(7,6,14) 89.4335 estimate D2E/DX2 ! ! A12 A(8,6,14) 88.1365 estimate D2E/DX2 ! ! A13 A(10,9,11) 117.8479 estimate D2E/DX2 ! ! A14 A(10,9,14) 124.3043 estimate D2E/DX2 ! ! A15 A(11,9,14) 117.8479 estimate D2E/DX2 ! ! A16 A(9,10,12) 121.4232 estimate D2E/DX2 ! ! A17 A(9,10,13) 121.1248 estimate D2E/DX2 ! ! A18 A(12,10,13) 117.452 estimate D2E/DX2 ! ! A19 A(6,14,9) 91.9916 estimate D2E/DX2 ! ! A20 A(6,14,15) 87.0582 estimate D2E/DX2 ! ! A21 A(6,14,16) 90.8671 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.1248 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.4232 estimate D2E/DX2 ! ! A24 A(15,14,16) 117.452 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 90.7532 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -89.2468 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -64.7543 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 56.3175 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 173.762 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 56.3741 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 177.4459 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.1097 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 173.864 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.0642 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 52.3803 estimate D2E/DX2 ! ! D20 D(11,9,10,12) 0.0 estimate D2E/DX2 ! ! D21 D(11,9,10,13) 180.0 estimate D2E/DX2 ! ! D22 D(14,9,10,12) 180.0 estimate D2E/DX2 ! ! D23 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 87.7654 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 180.0 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -92.2346 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000000 0.770492 0.000000 2 6 0 -1.982940 1.982592 -0.677239 3 1 0 -2.138207 0.792706 1.066395 4 1 0 -2.103108 2.913899 -0.159622 5 1 0 -1.848482 2.021723 -1.741992 6 6 0 -1.850361 -0.468402 -0.609001 7 1 0 -1.709273 -0.551821 -1.670341 8 1 0 -1.871000 -1.377077 -0.040156 9 6 0 0.308408 0.654354 -1.208705 10 6 0 0.221153 1.977799 -0.797595 11 1 0 0.492990 0.463127 -2.250892 12 1 0 0.333245 2.787333 -1.491707 13 1 0 0.038353 2.228831 0.230450 14 6 0 0.173027 -0.438442 -0.362773 15 1 0 -0.012179 -0.308222 0.687013 16 1 0 0.248991 -1.442801 -0.730460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388572 0.000000 3 H 1.075543 2.116648 0.000000 4 H 2.151815 1.072241 2.450268 0.000000 5 H 2.150133 1.073922 3.079198 1.834314 0.000000 6 C 1.388572 2.455526 2.116648 3.421372 2.735762 7 H 2.150133 2.735762 3.079198 3.801131 2.578302 8 H 2.151815 3.421372 2.450268 4.298910 3.801131 9 C 2.608295 2.701286 3.343822 3.467208 2.608882 10 C 2.650900 2.207382 3.231947 2.585630 2.275347 11 H 3.372831 3.303844 4.246906 4.137562 2.858442 12 H 3.425912 2.583733 4.078051 2.779620 2.325668 13 H 2.516892 2.229386 2.738371 2.281958 2.737438 14 C 2.513001 3.257068 2.983295 4.057124 3.470037 15 H 2.363693 3.315556 2.424039 3.933299 3.834151 16 H 3.238857 4.088724 3.731607 4.983880 4.174388 6 7 8 9 10 6 C 0.000000 7 H 1.073922 0.000000 8 H 1.072241 1.834314 0.000000 9 C 2.506094 2.395621 3.200318 0.000000 10 C 3.211018 3.299577 4.025669 1.388572 0.000000 11 H 3.009127 2.493416 3.723192 1.075543 2.116648 12 H 4.018347 3.918385 4.930315 2.151815 1.072241 13 H 3.398085 3.794632 4.089185 2.150133 1.073922 14 C 2.038535 2.294699 2.272260 1.388572 2.455526 15 H 2.254822 2.914891 2.264165 2.150133 2.735762 16 H 2.317646 2.347769 2.230515 2.151815 3.421372 11 12 13 14 15 11 H 0.000000 12 H 2.450268 0.000000 13 H 3.079198 1.834314 0.000000 14 C 2.116648 3.421372 2.735762 0.000000 15 H 3.079198 3.801131 2.578302 1.073922 0.000000 16 H 2.450268 4.298910 3.801131 1.072241 1.834314 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 0.243365 -1.236542 -0.305820 2 6 0 1.454421 -0.799516 0.214261 3 1 0 0.241914 -1.644604 -1.300946 4 1 0 2.362175 -0.864052 -0.352766 5 1 0 1.516377 -0.383189 1.202260 6 6 0 -0.965940 -1.181380 0.374378 7 1 0 -1.025002 -0.784146 1.370383 8 1 0 -1.875172 -1.532585 -0.072447 9 6 0 -0.317041 1.238065 0.298722 10 6 0 0.970837 1.310978 -0.215269 11 1 0 -0.491661 1.649766 1.276884 12 1 0 1.769648 1.761831 0.340008 13 1 0 1.204037 0.916629 -1.186565 14 6 0 -1.394300 0.668575 -0.367106 15 1 0 -1.279357 0.242106 -1.345994 16 1 0 -2.371017 0.637170 0.074186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4539362 4.2498044 2.5404765 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 233.4042710310 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= 9.65D-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=4724703. 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) = -231.566340722 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0012 ********************************************************************** 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 -- -11.17733 -11.17613 -11.16485 -11.16183 -11.15477 Alpha occ. eigenvalues -- -11.15379 -1.10906 -1.02456 -0.96358 -0.86750 Alpha occ. eigenvalues -- -0.76835 -0.75683 -0.65980 -0.63700 -0.61941 Alpha occ. eigenvalues -- -0.58109 -0.54426 -0.51707 -0.50485 -0.50112 Alpha occ. eigenvalues -- -0.47993 -0.29094 -0.28727 Alpha virt. eigenvalues -- 0.15361 0.17880 0.26853 0.27840 0.28637 Alpha virt. eigenvalues -- 0.29237 0.33116 0.35105 0.36249 0.36978 Alpha virt. eigenvalues -- 0.39204 0.39472 0.42509 0.52709 0.55211 Alpha virt. eigenvalues -- 0.58009 0.60881 0.89148 0.89662 0.93072 Alpha virt. eigenvalues -- 0.93869 0.96573 1.00837 1.02414 1.05808 Alpha virt. eigenvalues -- 1.06063 1.08525 1.14394 1.16340 1.19951 Alpha virt. eigenvalues -- 1.23353 1.29111 1.30784 1.32049 1.34618 Alpha virt. eigenvalues -- 1.36809 1.37003 1.41446 1.41792 1.43707 Alpha virt. eigenvalues -- 1.49260 1.56007 1.62993 1.63872 1.72636 Alpha virt. eigenvalues -- 1.78229 1.87724 2.13042 2.21501 2.25892 Alpha virt. eigenvalues -- 2.78342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375195 0.488774 0.404929 -0.047541 -0.050951 0.413818 2 C 0.488774 5.349563 -0.036564 0.393442 0.403162 -0.094722 3 H 0.404929 -0.036564 0.452644 -0.001336 0.001799 -0.041128 4 H -0.047541 0.393442 -0.001336 0.460168 -0.020922 0.002363 5 H -0.050951 0.403162 0.001799 -0.020922 0.453740 0.001887 6 C 0.413818 -0.094722 -0.041128 0.002363 0.001887 5.445258 7 H -0.047405 0.001790 0.001797 0.000006 0.001286 0.399202 8 H -0.045814 0.002342 -0.001103 -0.000044 -0.000005 0.390846 9 C -0.090889 -0.044993 0.000884 0.001013 -0.005763 -0.081656 10 C -0.052253 0.005082 0.000709 -0.003483 -0.015560 -0.016528 11 H 0.000739 0.000628 0.000001 -0.000009 0.000327 -0.000135 12 H 0.001088 -0.002779 -0.000011 -0.000176 -0.001120 0.000097 13 H -0.008552 -0.018929 0.000405 -0.001185 0.001058 0.000562 14 C -0.079381 -0.014202 -0.000313 0.000072 0.000454 0.071674 15 H -0.009751 0.000662 0.001280 -0.000003 0.000025 -0.028414 16 H 0.001981 0.000107 -0.000009 0.000000 -0.000004 -0.012756 7 8 9 10 11 12 1 C -0.047405 -0.045814 -0.090889 -0.052253 0.000739 0.001088 2 C 0.001790 0.002342 -0.044993 0.005082 0.000628 -0.002779 3 H 0.001797 -0.001103 0.000884 0.000709 0.000001 -0.000011 4 H 0.000006 -0.000044 0.001013 -0.003483 -0.000009 -0.000176 5 H 0.001286 -0.000005 -0.005763 -0.015560 0.000327 -0.001120 6 C 0.399202 0.390846 -0.081656 -0.016528 -0.000135 0.000097 7 H 0.452834 -0.018604 -0.008310 0.000749 0.001058 -0.000001 8 H -0.018604 0.452200 0.001918 0.000162 -0.000015 0.000000 9 C -0.008310 0.001918 5.365125 0.489111 0.405421 -0.047158 10 C 0.000749 0.000162 0.489111 5.355417 -0.036238 0.393520 11 H 0.001058 -0.000015 0.405421 -0.036238 0.452369 -0.001385 12 H -0.000001 0.000000 -0.047158 0.393520 -0.001385 0.460304 13 H 0.000028 -0.000008 -0.051416 0.405907 0.001798 -0.021176 14 C -0.025146 -0.015312 0.411629 -0.094905 -0.041077 0.002365 15 H 0.002069 -0.000886 -0.047295 0.001928 0.001792 0.000005 16 H -0.000585 -0.001871 -0.045545 0.002337 -0.001147 -0.000043 13 14 15 16 1 C -0.008552 -0.079381 -0.009751 0.001981 2 C -0.018929 -0.014202 0.000662 0.000107 3 H 0.000405 -0.000313 0.001280 -0.000009 4 H -0.001185 0.000072 -0.000003 0.000000 5 H 0.001058 0.000454 0.000025 -0.000004 6 C 0.000562 0.071674 -0.028414 -0.012756 7 H 0.000028 -0.025146 0.002069 -0.000585 8 H -0.000008 -0.015312 -0.000886 -0.001871 9 C -0.051416 0.411629 -0.047295 -0.045545 10 C 0.405907 -0.094905 0.001928 0.002337 11 H 0.001798 -0.041077 0.001792 -0.001147 12 H -0.021176 0.002365 0.000005 -0.000043 13 H 0.458739 0.002015 0.001274 -0.000004 14 C 0.002015 5.442913 0.399990 0.390550 15 H 0.001274 0.399990 0.456162 -0.019010 16 H -0.000004 0.390550 -0.019010 0.450591 Mulliken charges: 1 1 C -0.253988 2 C -0.433363 3 H 0.216017 4 H 0.217635 5 H 0.230587 6 C -0.450366 7 H 0.239232 8 H 0.236194 9 C -0.252074 10 C -0.435955 11 H 0.215873 12 H 0.216472 13 H 0.229485 14 C -0.451326 15 H 0.240171 16 H 0.235408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037972 2 C 0.014859 6 C 0.025059 9 C -0.036201 10 C 0.010002 14 C 0.024253 Electronic spatial extent (au): = 558.9767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3824 Y= -0.1120 Z= 0.0240 Tot= 0.3992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3432 YY= -46.0473 ZZ= -37.2094 XY= 2.2727 XZ= -0.7257 YZ= 3.5355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1901 YY= -6.5140 ZZ= 2.3239 XY= 2.2727 XZ= -0.7257 YZ= 3.5355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1655 YYY= 0.3357 ZZZ= 0.1755 XYY= -0.1871 XXY= -0.2160 XXZ= -0.0281 XZZ= 0.1799 YZZ= -0.2221 YYZ= 0.3867 XYZ= 0.1046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.3733 YYYY= -378.3565 ZZZZ= -91.5735 XXXY= 8.2676 XXXZ= -4.7945 YYYX= 10.0741 YYYZ= 15.9598 ZZZX= -1.5442 ZZZY= 7.4586 XXYY= -114.4757 XXZZ= -71.0792 YYZZ= -72.7545 XXYZ= 7.2372 YYXZ= -0.1742 ZZXY= 0.9952 N-N= 2.334042710310D+02 E-N=-1.005035522295D+03 KE= 2.312969406660D+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 -0.075558764 0.029114785 -0.010700881 2 6 0.015694749 -0.033576455 0.009327444 3 1 0.000801538 -0.000174255 0.000591254 4 1 -0.003445286 -0.000644279 -0.000482918 5 1 -0.021542057 0.000308740 0.001697051 6 6 0.045363325 0.004419645 0.006751585 7 1 -0.023163146 -0.002788847 0.000469206 8 1 -0.018807448 -0.000883028 -0.002424487 9 6 0.070282940 0.034722048 0.004275135 10 6 -0.013014066 -0.032486286 -0.003402072 11 1 -0.000772017 -0.000444657 -0.000438677 12 1 0.003750402 -0.000374499 0.000685292 13 1 0.024633067 0.001196696 -0.001522285 14 6 -0.046477582 0.003590005 -0.008476525 15 1 0.026156520 -0.002345707 0.001082017 16 1 0.016097825 0.000366095 0.002568863 ------------------------------------------------------------------- Cartesian Forces: Max 0.075558764 RMS 0.021827040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044276940 RMS 0.012971656 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.02240 0.02240 0.02240 0.02240 Eigenvalues --- 0.02240 0.02240 0.02240 0.03459 0.05254 Eigenvalues --- 0.05928 0.08071 0.08101 0.08123 0.08281 Eigenvalues --- 0.09489 0.10420 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22001 Eigenvalues --- 0.22053 0.36538 0.36538 0.36739 0.36739 Eigenvalues --- 0.36739 0.36739 0.36948 0.36948 0.36948 Eigenvalues --- 0.36948 0.47526 0.47568 0.47568 0.47568 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07909977D-02 EMin= 2.58084449D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13390100 RMS(Int)= 0.01953153 Iteration 2 RMS(Cart)= 0.01801218 RMS(Int)= 0.00439503 Iteration 3 RMS(Cart)= 0.00049203 RMS(Int)= 0.00438476 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00438476 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00438476 Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.03322 0.00000 -0.06202 -0.06201 2.56201 R2 2.03248 0.00048 0.00000 0.00113 0.00113 2.03361 R3 2.62402 -0.00110 0.00000 -0.00171 -0.00172 2.62230 R4 2.02624 -0.00041 0.00000 -0.00094 -0.00094 2.02530 R5 2.02942 -0.00437 0.00000 -0.01020 -0.01020 2.01922 R6 4.17135 0.04428 0.00000 0.00000 0.00000 4.17135 R7 2.02942 -0.00329 0.00000 -0.00768 -0.00768 2.02173 R8 2.02624 -0.00018 0.00000 -0.00041 -0.00041 2.02583 R9 3.85227 0.03590 0.00000 0.00000 0.00000 3.85227 R10 2.62402 -0.02882 0.00000 -0.05391 -0.05391 2.57011 R11 2.03248 0.00037 0.00000 0.00087 0.00087 2.03335 R12 2.62402 0.00487 0.00000 0.00940 0.00939 2.63341 R13 2.02624 -0.00033 0.00000 -0.00078 -0.00078 2.02546 R14 2.02942 -0.00537 0.00000 -0.01254 -0.01254 2.01688 R15 2.02942 -0.00374 0.00000 -0.00873 -0.00873 2.02069 R16 2.02624 -0.00008 0.00000 -0.00019 -0.00019 2.02605 A1 2.05683 0.01141 0.00000 0.04010 0.03670 2.09353 A2 2.16952 -0.02235 0.00000 -0.07805 -0.08146 2.08806 A3 2.05683 0.01094 0.00000 0.03795 0.03458 2.09141 A4 2.11923 -0.00138 0.00000 -0.00626 -0.01511 2.10413 A5 2.11403 0.00239 0.00000 0.01084 0.00200 2.11602 A6 2.04992 -0.00101 0.00000 -0.00457 -0.01369 2.03624 A7 2.11403 -0.00316 0.00000 -0.02033 -0.02813 2.08589 A8 2.11923 0.00354 0.00000 0.02442 0.01295 2.13218 A9 1.61168 0.00827 0.00000 0.07214 0.07133 1.68301 A10 2.04992 -0.00038 0.00000 -0.00409 -0.01344 2.03649 A11 1.56091 0.00371 0.00000 0.04997 0.05111 1.61202 A12 1.53827 0.01277 0.00000 0.10174 0.10000 1.63827 A13 2.05683 0.00948 0.00000 0.03325 0.03092 2.08775 A14 2.16952 -0.01819 0.00000 -0.06304 -0.06539 2.10413 A15 2.05683 0.00872 0.00000 0.02979 0.02750 2.08433 A16 2.11923 -0.00186 0.00000 -0.00841 -0.01964 2.09959 A17 2.11403 0.00320 0.00000 0.01450 0.00328 2.11730 A18 2.04992 -0.00135 0.00000 -0.00609 -0.01776 2.03216 A19 1.60556 0.01185 0.00000 0.08617 0.08560 1.69116 A20 1.51945 0.00849 0.00000 0.08614 0.08738 1.60683 A21 1.58593 0.00536 0.00000 0.05941 0.05806 1.64399 A22 2.11403 -0.00247 0.00000 -0.01711 -0.02862 2.08541 A23 2.11923 0.00299 0.00000 0.02179 0.01186 2.13110 A24 2.04992 -0.00053 0.00000 -0.00468 -0.01424 2.03569 D1 0.00000 -0.00969 0.00000 -0.11303 -0.11207 -0.11207 D2 3.14159 0.01167 0.00000 0.14374 0.14281 -2.99878 D3 3.14159 0.00362 0.00000 0.04008 0.04101 -3.10058 D4 0.00000 0.02498 0.00000 0.29686 0.29589 0.29589 D5 0.00000 -0.02496 0.00000 -0.25875 -0.25722 -0.25722 D6 3.14159 0.00436 0.00000 0.00640 0.00607 -3.13553 D7 1.58394 -0.01578 0.00000 -0.15772 -0.15868 1.42526 D8 3.14159 -0.01166 0.00000 -0.10564 -0.10432 3.03727 D9 0.00000 0.01766 0.00000 0.15951 0.15896 0.15896 D10 -1.55765 -0.00248 0.00000 -0.00460 -0.00579 -1.56344 D11 -1.13018 0.00724 0.00000 0.07328 0.07370 -1.05648 D12 0.98293 0.00439 0.00000 0.05361 0.05553 1.03846 D13 3.03272 0.00351 0.00000 0.04513 0.04606 3.07878 D14 0.98391 0.00435 0.00000 0.05597 0.05494 1.03885 D15 3.09701 0.00150 0.00000 0.03630 0.03677 3.13378 D16 -1.13638 0.00062 0.00000 0.02782 0.02730 -1.10908 D17 3.03450 0.00345 0.00000 0.04693 0.04553 3.08003 D18 -1.13558 0.00060 0.00000 0.02726 0.02737 -1.10822 D19 0.91421 -0.00028 0.00000 0.01877 0.01790 0.93211 D20 0.00000 -0.00887 0.00000 -0.10320 -0.10188 -0.10188 D21 3.14159 0.01528 0.00000 0.18711 0.18571 -2.95589 D22 3.14159 0.00228 0.00000 0.02406 0.02546 -3.11613 D23 0.00000 0.02643 0.00000 0.31437 0.31305 0.31305 D24 1.53180 -0.00741 0.00000 -0.08370 -0.08494 1.44685 D25 0.00000 -0.02443 0.00000 -0.23609 -0.23424 -0.23424 D26 3.14159 0.00632 0.00000 0.04009 0.03963 -3.10197 D27 -1.60980 0.00374 0.00000 0.04356 0.04216 -1.56764 D28 3.14159 -0.01328 0.00000 -0.10883 -0.10714 3.03445 D29 0.00000 0.01747 0.00000 0.16735 0.16672 0.16672 Item Value Threshold Converged? Maximum Force 0.033209 0.000450 NO RMS Force 0.011169 0.000300 NO Maximum Displacement 0.442578 0.001800 NO RMS Displacement 0.131736 0.001200 NO Predicted change in Energy=-4.781193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088530 0.791285 0.008394 2 6 0 -1.969956 1.901240 -0.761035 3 1 0 -2.212363 0.886368 1.073147 4 1 0 -2.100348 2.876004 -0.335053 5 1 0 -1.976051 1.839306 -1.827744 6 6 0 -1.867724 -0.458876 -0.551910 7 1 0 -1.841152 -0.562070 -1.616446 8 1 0 -1.955709 -1.363013 0.017326 9 6 0 0.359161 0.711736 -1.223057 10 6 0 0.235811 1.962190 -0.702606 11 1 0 0.490837 0.587791 -2.283757 12 1 0 0.362252 2.823202 -1.328298 13 1 0 0.272556 2.130728 0.350647 14 6 0 0.166073 -0.411587 -0.421298 15 1 0 0.133829 -0.300253 0.641704 16 1 0 0.291932 -1.407960 -0.796640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355758 0.000000 3 H 1.076139 2.110202 0.000000 4 H 2.112853 1.071741 2.440129 0.000000 5 H 2.117169 1.068523 3.062533 1.821626 0.000000 6 C 1.387659 2.371567 2.137584 3.350010 2.630803 7 H 2.129054 2.610788 3.077285 3.678248 2.414426 8 H 2.158407 3.355801 2.498068 4.256097 3.695883 9 C 2.741166 2.655781 3.451925 3.394377 2.662758 10 C 2.697980 2.207382 3.210023 2.535309 2.484627 11 H 3.456660 3.177944 4.320329 3.968326 2.803529 12 H 3.452791 2.571186 4.018322 2.655885 2.585568 13 H 2.736050 2.513436 2.871456 2.579980 3.144288 14 C 2.591287 3.166577 3.094351 3.994041 3.410764 15 H 2.555663 3.352635 2.664363 4.004274 3.889407 16 H 3.339365 4.008517 3.877053 4.928328 4.092880 6 7 8 9 10 6 C 0.000000 7 H 1.069856 0.000000 8 H 1.072025 1.823142 0.000000 9 C 2.603802 2.572687 3.346903 0.000000 10 C 3.210782 3.394226 4.046979 1.360044 0.000000 11 H 3.107670 2.684336 3.884097 1.076004 2.110462 12 H 4.043217 4.049455 4.970719 2.114090 1.071830 13 H 3.478714 3.948212 4.157222 2.120750 1.067285 14 C 2.038535 2.340935 2.366339 1.393540 2.391405 15 H 2.335827 3.011369 2.426000 2.133595 2.633670 16 H 2.371659 2.436732 2.390911 2.163206 3.371929 11 12 13 14 15 11 H 0.000000 12 H 2.434440 0.000000 13 H 3.060782 1.818357 0.000000 14 C 2.138453 3.365263 2.659060 0.000000 15 H 3.078051 3.699872 2.452269 1.069303 0.000000 16 H 2.496818 4.265013 3.720074 1.072138 1.822319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291388 -0.331640 -0.341154 2 6 0 -0.731890 -1.405274 0.269054 3 1 0 -1.632567 -0.409389 -1.358811 4 1 0 -0.717607 -2.361196 -0.215340 5 1 0 -0.504610 -1.393230 1.313056 6 6 0 -1.255995 0.907618 0.282210 7 1 0 -1.008446 0.968027 1.321278 8 1 0 -1.690270 1.781908 -0.160801 9 6 0 1.281240 0.325467 0.339865 10 6 0 1.346981 -0.890571 -0.265650 11 1 0 1.621871 0.433272 1.354820 12 1 0 1.820158 -1.715734 0.228342 13 1 0 1.177526 -0.998130 -1.313893 14 6 0 0.640798 1.394110 -0.284469 15 1 0 0.390235 1.324312 -1.321655 16 1 0 0.605235 2.371899 0.153872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6225109 4.0508178 2.5324106 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 233.1392390358 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= 9.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.720211 -0.009133 0.008369 0.693645 Ang= -87.86 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=4724675. 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) = -231.605325030 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0009 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 -0.039093155 0.002651217 -0.002900790 2 6 0.003349427 0.008811756 0.012660557 3 1 0.001513364 -0.000750594 -0.001272687 4 1 -0.003371967 0.002062719 -0.001656366 5 1 -0.004158968 0.000840054 -0.001420300 6 6 0.040305423 -0.006473105 0.007580303 7 1 -0.013992956 -0.002941499 -0.001637789 8 1 -0.011167794 -0.000499011 -0.000658111 9 6 0.041851592 0.001683962 0.005725597 10 6 -0.002919482 -0.002699158 -0.014658638 11 1 -0.002351218 -0.000508622 0.000918451 12 1 0.001535534 0.002197199 0.000582441 13 1 0.001748176 0.000678828 0.002569658 14 6 -0.038223548 -0.003567533 -0.008830312 15 1 0.014348283 -0.001839525 0.002678125 16 1 0.010627288 0.000353311 0.000319860 ------------------------------------------------------------------- Cartesian Forces: Max 0.041851592 RMS 0.012760319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019755999 RMS 0.007508500 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-4.78D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 5.0454D-01 2.2823D+00 Trust test= 8.15D-01 RLast= 7.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.02164 0.02240 0.02247 0.02265 Eigenvalues --- 0.02292 0.02454 0.02577 0.03893 0.05426 Eigenvalues --- 0.05873 0.07388 0.08081 0.08117 0.08380 Eigenvalues --- 0.10202 0.11716 0.15872 0.15915 0.15988 Eigenvalues --- 0.16000 0.16000 0.16058 0.21976 0.22041 Eigenvalues --- 0.28602 0.36538 0.36541 0.36737 0.36739 Eigenvalues --- 0.36739 0.36882 0.36948 0.36948 0.36948 Eigenvalues --- 0.37116 0.45298 0.47556 0.47568 0.51396 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00348752D-02 EMin= 2.33422440D-03 Quartic linear search produced a step of 0.41407. Iteration 1 RMS(Cart)= 0.19653489 RMS(Int)= 0.02911805 Iteration 2 RMS(Cart)= 0.03376484 RMS(Int)= 0.00889633 Iteration 3 RMS(Cart)= 0.00102556 RMS(Int)= 0.00887123 Iteration 4 RMS(Cart)= 0.00001879 RMS(Int)= 0.00887123 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00887123 Iteration 1 RMS(Cart)= 0.00181907 RMS(Int)= 0.00030876 Iteration 2 RMS(Cart)= 0.00011694 RMS(Int)= 0.00031791 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00031910 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56201 0.00566 -0.02568 0.00171 -0.02195 2.54006 R2 2.03361 -0.00150 0.00047 -0.00414 -0.00368 2.02993 R3 2.62230 0.01866 -0.00071 0.04257 0.03896 2.66126 R4 2.02530 0.00163 -0.00039 0.00449 0.00411 2.02940 R5 2.01922 0.00139 -0.00422 0.00233 -0.00190 2.01732 R6 4.17135 0.01976 0.00000 0.00000 0.00000 4.17135 R7 2.02173 0.00157 -0.00318 0.00324 0.00006 2.02179 R8 2.02583 0.00099 -0.00017 0.00275 0.00259 2.02842 R9 3.85227 0.00604 0.00000 0.00000 0.00000 3.85227 R10 2.57011 -0.00318 -0.02232 -0.01681 -0.03677 2.53334 R11 2.03335 -0.00113 0.00036 -0.00313 -0.00277 2.03058 R12 2.63341 0.00654 0.00389 0.01710 0.01830 2.65171 R13 2.02546 0.00161 -0.00032 0.00446 0.00414 2.02961 R14 2.01688 0.00270 -0.00519 0.00571 0.00051 2.01739 R15 2.02069 0.00204 -0.00361 0.00442 0.00081 2.02150 R16 2.02605 0.00081 -0.00008 0.00227 0.00219 2.02824 A1 2.09353 -0.00965 0.01519 -0.04222 -0.02914 2.06438 A2 2.08806 0.01887 -0.03373 0.07460 0.02757 2.11563 A3 2.09141 -0.01003 0.01432 -0.04549 -0.03231 2.05911 A4 2.10413 0.00163 -0.00626 0.00467 -0.01028 2.09385 A5 2.11602 -0.00095 0.00083 -0.00840 -0.01626 2.09976 A6 2.03624 -0.00197 -0.00567 -0.01631 -0.03154 2.00470 A7 2.08589 0.00467 -0.01165 0.03953 0.00987 2.09577 A8 2.13218 -0.00829 0.00536 -0.07874 -0.09408 2.03811 A9 1.68301 0.01023 0.02954 0.10318 0.11067 1.79369 A10 2.03649 -0.00063 -0.00556 -0.01606 -0.04312 1.99337 A11 1.61202 -0.00127 0.02116 0.02854 0.05323 1.66525 A12 1.63827 0.00748 0.04141 0.08347 0.13991 1.77819 A13 2.08775 -0.00525 0.01280 -0.02469 -0.01610 2.07165 A14 2.10413 0.00972 -0.02708 0.03515 -0.00684 2.09729 A15 2.08433 -0.00548 0.01139 -0.02708 -0.01881 2.06552 A16 2.09959 0.00181 -0.00813 0.00878 -0.00651 2.09309 A17 2.11730 -0.00112 0.00136 -0.00566 -0.01145 2.10585 A18 2.03216 -0.00127 -0.00735 -0.00900 -0.02414 2.00802 A19 1.69116 0.00341 0.03545 0.07233 0.08643 1.77759 A20 1.60683 -0.00038 0.03618 0.02435 0.06420 1.67103 A21 1.64399 0.01165 0.02404 0.10053 0.13886 1.78285 A22 2.08541 0.00489 -0.01185 0.03763 0.00796 2.09336 A23 2.13110 -0.00811 0.00491 -0.07638 -0.08827 2.04283 A24 2.03569 -0.00066 -0.00589 -0.01365 -0.04106 1.99463 D1 -0.11207 -0.00634 -0.04640 -0.10152 -0.14749 -0.25956 D2 -2.99878 0.00000 0.05913 -0.00558 0.05054 -2.94824 D3 -3.10058 0.00055 0.01698 0.00034 0.02032 -3.08026 D4 0.29589 0.00689 0.12252 0.09628 0.21836 0.51425 D5 -0.25722 -0.01680 -0.10651 -0.24676 -0.34761 -0.60483 D6 -3.13553 0.00243 0.00251 0.00453 -0.00693 3.14073 D7 1.42526 -0.01149 -0.06571 -0.14650 -0.21381 1.21145 D8 3.03727 -0.00995 -0.04320 -0.14530 -0.18055 2.85672 D9 0.15896 0.00928 0.06582 0.10599 0.16013 0.31909 D10 -1.56344 -0.00464 -0.00240 -0.04504 -0.04674 -1.61018 D11 -1.05648 -0.01087 0.03052 -0.17637 -0.13718 -1.19366 D12 1.03846 -0.00560 0.02299 -0.12626 -0.09841 0.94004 D13 3.07878 -0.00539 0.01907 -0.12973 -0.10738 2.97140 D14 1.03885 -0.00518 0.02275 -0.12030 -0.09404 0.94481 D15 3.13378 0.00009 0.01522 -0.07018 -0.05527 3.07851 D16 -1.10908 0.00030 0.01130 -0.07365 -0.06423 -1.17331 D17 3.08003 -0.00534 0.01885 -0.12695 -0.10783 2.97221 D18 -1.10822 -0.00006 0.01133 -0.07684 -0.06906 -1.17728 D19 0.93211 0.00014 0.00741 -0.08031 -0.07802 0.85408 D20 -0.10188 -0.00608 -0.04219 -0.09819 -0.14023 -0.24211 D21 -2.95589 -0.00349 0.07690 -0.07255 0.00182 -2.95406 D22 -3.11613 0.00350 0.01054 0.05494 0.06800 -3.04813 D23 0.31305 0.00608 0.12963 0.08057 0.21005 0.52311 D24 1.44685 -0.01561 -0.03517 -0.21342 -0.25118 1.19568 D25 -0.23424 -0.01806 -0.09699 -0.29080 -0.38204 -0.61628 D26 -3.10197 -0.00121 0.01641 -0.06242 -0.05871 3.12251 D27 -1.56764 -0.00607 0.01746 -0.06075 -0.04386 -1.61150 D28 3.03445 -0.00852 -0.04436 -0.13814 -0.17472 2.85973 D29 0.16672 0.00833 0.06904 0.09025 0.14861 0.31533 Item Value Threshold Converged? Maximum Force 0.018689 0.000450 NO RMS Force 0.007182 0.000300 NO Maximum Displacement 0.603817 0.001800 NO RMS Displacement 0.214411 0.001200 NO Predicted change in Energy=-3.298764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238270 0.773105 0.028381 2 6 0 -1.960642 1.963826 -0.530028 3 1 0 -2.487893 0.746604 1.072831 4 1 0 -2.217953 2.870672 -0.015527 5 1 0 -1.882361 2.056301 -1.590650 6 6 0 -1.847310 -0.431136 -0.588217 7 1 0 -1.843825 -0.510785 -1.655128 8 1 0 -2.105022 -1.340638 -0.079727 9 6 0 0.537899 0.654727 -1.244720 10 6 0 0.209614 1.915895 -0.930312 11 1 0 0.783636 0.424633 -2.265163 12 1 0 0.407393 2.710242 -1.625594 13 1 0 0.126607 2.218519 0.090083 14 6 0 0.181439 -0.400396 -0.391090 15 1 0 0.183818 -0.253956 0.668567 16 1 0 0.453489 -1.391522 -0.700330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344141 0.000000 3 H 1.074193 2.080572 0.000000 4 H 2.098125 1.073914 2.401886 0.000000 5 H 2.096312 1.067520 3.029209 1.804671 0.000000 6 C 1.408276 2.398348 2.134597 3.371541 2.682059 7 H 2.153640 2.720882 3.072070 3.776575 2.568185 8 H 2.120697 3.338129 2.414863 4.213314 3.724468 9 C 3.056454 2.909851 3.812467 3.743801 2.818108 10 C 2.866565 2.207382 3.557579 2.764329 2.198208 11 H 3.809684 3.593171 4.684952 4.478115 3.197632 12 H 3.672555 2.713852 4.418150 3.083909 2.381561 13 H 2.772304 2.192263 3.157205 2.435861 2.624335 14 C 2.721773 3.193331 3.253307 4.074066 3.425430 15 H 2.707619 3.309667 2.881422 3.999974 3.835420 16 H 3.530184 4.137076 4.045666 5.076599 4.258680 6 7 8 9 10 6 C 0.000000 7 H 1.069885 0.000000 8 H 1.073393 1.799658 0.000000 9 C 2.701724 2.683181 3.510516 0.000000 10 C 3.139509 3.260482 4.084855 1.340584 0.000000 11 H 3.235176 2.854944 4.029474 1.074539 2.082112 12 H 4.003509 3.929869 5.011144 2.094573 1.074021 13 H 3.372997 3.791763 4.204356 2.096737 1.067557 14 C 2.038535 2.389910 2.491767 1.403222 2.378393 15 H 2.395074 3.094649 2.641895 2.147498 2.695428 16 H 2.495714 2.639127 2.633195 2.119109 3.324360 11 12 13 14 15 11 H 0.000000 12 H 2.403043 0.000000 13 H 3.032639 1.806704 0.000000 14 C 2.134353 3.354269 2.663316 0.000000 15 H 3.070348 3.754947 2.539892 1.069730 0.000000 16 H 2.419942 4.205081 3.709987 1.073299 1.800182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504223 0.135079 -0.206635 2 6 0 -1.190654 -1.130638 0.119473 3 1 0 -2.034797 0.307604 -1.124577 4 1 0 -1.664587 -1.948894 -0.389581 5 1 0 -0.825197 -1.360654 1.095759 6 6 0 -0.846612 1.227247 0.391661 7 1 0 -0.535045 1.171211 1.413640 8 1 0 -1.152844 2.207017 0.077901 9 6 0 1.516994 -0.068622 0.208893 10 6 0 0.999262 -1.258936 -0.126176 11 1 0 2.060590 0.016220 1.131899 12 1 0 1.311494 -2.144793 0.394680 13 1 0 0.604445 -1.425001 -1.104041 14 6 0 1.032444 1.104636 -0.389196 15 1 0 0.722404 1.093274 -1.412949 16 1 0 1.470276 2.031422 -0.070852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7755907 3.6636962 2.3501314 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 229.8535088779 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= 9.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986226 0.000434 -0.030407 0.162586 Ang= 19.04 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=4724393. 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) = -231.606343214 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0010 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 0.011486523 0.005066460 0.005927337 2 6 -0.036320872 0.006806043 -0.020003545 3 1 -0.000875066 -0.001981499 0.001250035 4 1 0.008038884 0.002258108 0.001803338 5 1 -0.007818930 0.001339592 -0.002459547 6 6 0.038166569 -0.016569397 0.002074501 7 1 -0.006415271 0.001244731 -0.002565741 8 1 -0.001516063 -0.003494181 -0.001746351 9 6 -0.012456841 0.004093689 -0.008878527 10 6 0.035951690 0.021141434 0.015113310 11 1 0.000737983 -0.001859002 -0.000412893 12 1 -0.005766131 0.001792575 -0.000772820 13 1 0.008583812 0.001870245 0.001724855 14 6 -0.039047645 -0.020023369 0.003937111 15 1 0.006120831 0.001552906 0.002449708 16 1 0.001130525 -0.003238335 0.002559230 ------------------------------------------------------------------- Cartesian Forces: Max 0.039047645 RMS 0.013113598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026206969 RMS 0.011457991 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-03 DEPred=-3.30D-02 R= 3.09D-02 Trust test= 3.09D-02 RLast= 8.99D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02197 0.02240 0.02312 0.02369 Eigenvalues --- 0.02484 0.02866 0.03789 0.04441 0.05912 Eigenvalues --- 0.06004 0.06419 0.07518 0.07920 0.07976 Eigenvalues --- 0.11398 0.15246 0.15472 0.15972 0.16000 Eigenvalues --- 0.16000 0.16045 0.17777 0.21983 0.22090 Eigenvalues --- 0.35040 0.36538 0.36606 0.36737 0.36739 Eigenvalues --- 0.36748 0.36908 0.36948 0.36948 0.36956 Eigenvalues --- 0.37468 0.45743 0.47568 0.48900 0.49584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28741366D-02 EMin= 3.68644525D-03 Quartic linear search produced a step of -0.50999. Iteration 1 RMS(Cart)= 0.17564560 RMS(Int)= 0.01297126 Iteration 2 RMS(Cart)= 0.02715816 RMS(Int)= 0.00282140 Iteration 3 RMS(Cart)= 0.00024512 RMS(Int)= 0.00281559 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00281559 Iteration 1 RMS(Cart)= 0.00007053 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54006 0.01657 0.01120 0.03640 0.04763 2.58768 R2 2.02993 0.00147 0.00187 -0.00358 -0.00171 2.02822 R3 2.66126 0.00379 -0.01987 0.05120 0.03126 2.69252 R4 2.02940 0.00084 -0.00209 0.00674 0.00464 2.03405 R5 2.01732 0.00199 0.00097 0.00778 0.00875 2.02607 R6 4.17135 0.02403 0.00000 0.00000 0.00000 4.17135 R7 2.02179 0.00245 -0.00003 0.00881 0.00878 2.03057 R8 2.02842 0.00250 -0.00132 0.00644 0.00512 2.03354 R9 3.85227 -0.02621 0.00000 0.00000 0.00000 3.85227 R10 2.53334 0.02491 0.01875 0.01993 0.03875 2.57208 R11 2.03058 0.00096 0.00141 -0.00289 -0.00148 2.02910 R12 2.65171 0.01482 -0.00933 0.02781 0.01843 2.67013 R13 2.02961 0.00076 -0.00211 0.00656 0.00445 2.03405 R14 2.01739 0.00151 -0.00026 0.01193 0.01167 2.02906 R15 2.02150 0.00265 -0.00041 0.01077 0.01036 2.03185 R16 2.02824 0.00254 -0.00112 0.00585 0.00473 2.03297 A1 2.06438 0.01402 0.01486 -0.02088 -0.00407 2.06031 A2 2.11563 -0.01575 -0.01406 0.05764 0.04514 2.16078 A3 2.05911 0.00300 0.01648 -0.05081 -0.03250 2.02660 A4 2.09385 0.00439 0.00524 0.02081 0.02830 2.12215 A5 2.09976 -0.00240 0.00829 -0.01740 -0.00685 2.09291 A6 2.00470 -0.00159 0.01608 -0.02105 -0.00254 2.00215 A7 2.09577 -0.01697 -0.00503 -0.03527 -0.03281 2.06296 A8 2.03811 0.01499 0.04798 -0.03677 0.02109 2.05919 A9 1.79369 0.00102 -0.05644 0.04094 -0.01656 1.77713 A10 1.99337 -0.00127 0.02199 -0.04058 -0.01099 1.98238 A11 1.66525 0.01601 -0.02715 0.07547 0.04921 1.71446 A12 1.77819 -0.01257 -0.07135 0.07901 0.00532 1.78350 A13 2.07165 0.00906 0.00821 -0.01111 0.00047 2.07212 A14 2.09729 -0.00443 0.00349 0.02519 0.03163 2.12892 A15 2.06552 -0.00214 0.00959 -0.04006 -0.02721 2.03831 A16 2.09309 0.00432 0.00332 0.02824 0.03201 2.12510 A17 2.10585 -0.00328 0.00584 -0.01526 -0.00897 2.09689 A18 2.00802 -0.00177 0.01231 -0.00981 0.00298 2.01100 A19 1.77759 0.00889 -0.04408 0.01703 -0.02836 1.74923 A20 1.67103 0.01464 -0.03274 0.06556 0.03322 1.70425 A21 1.78285 -0.01730 -0.07082 0.09843 0.02577 1.80862 A22 2.09336 -0.01767 -0.00406 -0.03516 -0.03246 2.06091 A23 2.04283 0.01394 0.04502 -0.03158 0.02194 2.06477 A24 1.99463 -0.00069 0.02094 -0.03579 -0.00744 1.98719 D1 -0.25956 0.00993 0.07522 0.00730 0.08221 -0.17735 D2 -2.94824 0.00933 -0.02578 0.05702 0.03171 -2.91653 D3 -3.08026 0.00471 -0.01037 0.06670 0.05587 -3.02438 D4 0.51425 0.00411 -0.11136 0.11643 0.00537 0.51962 D5 -0.60483 0.00754 0.17728 -0.11980 0.05545 -0.54938 D6 3.14073 0.01326 0.00353 0.08991 0.09679 -3.04567 D7 1.21145 0.02125 0.10904 -0.01461 0.09188 1.30333 D8 2.85672 0.00036 0.09208 -0.06579 0.02487 2.88159 D9 0.31909 0.00609 -0.08167 0.14391 0.06621 0.38531 D10 -1.61018 0.01407 0.02384 0.03940 0.06130 -1.54888 D11 -1.19366 0.02525 0.06996 0.16549 0.23341 -0.96025 D12 0.94004 0.01346 0.05019 0.15320 0.20200 1.14204 D13 2.97140 0.01319 0.05476 0.15635 0.21096 -3.10083 D14 0.94481 0.01285 0.04796 0.16358 0.21034 1.15515 D15 3.07851 0.00105 0.02819 0.15129 0.17893 -3.02575 D16 -1.17331 0.00079 0.03276 0.15444 0.18788 -0.98543 D17 2.97221 0.01339 0.05499 0.15896 0.21467 -3.09631 D18 -1.17728 0.00160 0.03522 0.14667 0.18327 -0.99401 D19 0.85408 0.00133 0.03979 0.14982 0.19222 1.04630 D20 -0.24211 0.00891 0.07152 -0.00512 0.06624 -0.17587 D21 -2.95406 0.01128 -0.00093 -0.01133 -0.01228 -2.96634 D22 -3.04813 0.00099 -0.03468 0.08925 0.05458 -2.99354 D23 0.52311 0.00336 -0.10712 0.08304 -0.02393 0.49917 D24 1.19568 0.02560 0.12810 -0.07804 0.04806 1.24374 D25 -0.61628 0.00849 0.19483 -0.15565 0.03709 -0.57919 D26 3.12251 0.01621 0.02994 0.03728 0.06997 -3.09070 D27 -1.61150 0.01559 0.02237 0.01058 0.03165 -1.57985 D28 2.85973 -0.00151 0.08910 -0.06703 0.02067 2.88041 D29 0.31533 0.00620 -0.07579 0.12590 0.05356 0.36889 Item Value Threshold Converged? Maximum Force 0.026111 0.000450 NO RMS Force 0.010726 0.000300 NO Maximum Displacement 0.540483 0.001800 NO RMS Displacement 0.194642 0.001200 NO Predicted change in Energy=-1.712062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157468 0.824465 -0.033480 2 6 0 -1.988025 1.979646 -0.748986 3 1 0 -2.282050 0.903016 1.029656 4 1 0 -2.137616 2.947110 -0.301538 5 1 0 -2.067786 1.963011 -1.818036 6 6 0 -1.840902 -0.471515 -0.533806 7 1 0 -1.946783 -0.648484 -1.588363 8 1 0 -2.094798 -1.323002 0.073237 9 6 0 0.479305 0.692493 -1.194345 10 6 0 0.218820 1.941099 -0.719277 11 1 0 0.621965 0.561581 -2.250498 12 1 0 0.309400 2.814462 -1.341862 13 1 0 0.231728 2.129372 0.337742 14 6 0 0.195532 -0.468935 -0.441316 15 1 0 0.290096 -0.414266 0.628332 16 1 0 0.469199 -1.423963 -0.854085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369343 0.000000 3 H 1.073289 2.099797 0.000000 4 H 2.139596 1.076371 2.443616 0.000000 5 H 2.118719 1.072150 3.046120 1.809169 0.000000 6 C 1.424818 2.464982 2.127994 3.439329 2.761818 7 H 2.152122 2.759224 3.061630 3.823693 2.624366 8 H 2.151031 3.405134 2.430012 4.286741 3.791507 9 C 2.884025 2.818302 3.551842 3.567727 2.913912 10 C 2.713657 2.207382 3.223467 2.596027 2.536990 11 H 3.565042 3.328287 4.394234 4.135756 3.063624 12 H 3.428905 2.515270 3.999168 2.662284 2.569577 13 H 2.747516 2.476025 2.881280 2.586728 3.156393 14 C 2.715847 3.295168 3.191304 4.139140 3.596155 15 H 2.821883 3.580175 2.917573 4.249388 4.146778 16 H 3.553618 4.199231 4.066040 5.119284 4.340171 6 7 8 9 10 6 C 0.000000 7 H 1.074532 0.000000 8 H 1.076102 1.799389 0.000000 9 C 2.678542 2.799888 3.506422 0.000000 10 C 3.177666 3.485841 4.078636 1.361088 0.000000 11 H 3.174907 2.915672 4.041312 1.073755 2.100056 12 H 4.009289 4.140425 4.990119 2.133866 1.076373 13 H 3.438023 4.021476 4.171520 2.114996 1.073733 14 C 2.038535 2.436691 2.497961 1.412974 2.426123 15 H 2.427961 3.157882 2.611830 2.140763 2.714568 16 H 2.519187 2.641495 2.728406 2.143656 3.377055 11 12 13 14 15 11 H 0.000000 12 H 2.449243 0.000000 13 H 3.051105 1.815614 0.000000 14 C 2.125312 3.406560 2.712830 0.000000 15 H 3.057790 3.782423 2.560849 1.075211 0.000000 16 H 2.432220 4.269392 3.755400 1.075801 1.802533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322934 0.455273 -0.296190 2 6 0 -1.459497 -0.797290 0.240037 3 1 0 -1.635240 0.606209 -1.311882 4 1 0 -2.009789 -1.570872 -0.267233 5 1 0 -1.356497 -0.940319 1.297600 6 6 0 -0.494464 1.470822 0.262740 7 1 0 -0.361367 1.487856 1.328861 8 1 0 -0.525475 2.449807 -0.182933 9 6 0 1.340391 -0.480301 0.294574 10 6 0 0.584362 -1.474413 -0.246464 11 1 0 1.686703 -0.587234 1.305307 12 1 0 0.459545 -2.423275 0.246143 13 1 0 0.361153 -1.471279 -1.296736 14 6 0 1.367735 0.821747 -0.253533 15 1 0 1.264888 0.924702 -1.318850 16 1 0 2.022524 1.549376 0.192736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154691 3.8337863 2.3795557 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 228.9301135187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990008 0.005414 0.028465 0.138000 Ang= 16.21 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=4724564. 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) = -231.619536231 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0023 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 -0.004066981 0.003318839 -0.003390476 2 6 -0.012583688 -0.018077456 0.004994658 3 1 0.000008302 0.001013257 0.002596323 4 1 -0.000277499 -0.002953094 0.001645407 5 1 0.005242461 -0.000120349 -0.001178650 6 6 0.026584436 0.008039684 0.000035059 7 1 -0.001798762 0.000355325 -0.000611505 8 1 0.000276601 0.000682327 0.000475479 9 6 0.000693139 0.007342480 -0.003092204 10 6 0.011931534 -0.000802376 -0.001585213 11 1 0.000653341 0.000767315 -0.001922357 12 1 0.004420981 -0.002422233 0.000585546 13 1 -0.001018953 0.000482593 -0.001338850 14 6 -0.030413127 0.002984658 0.002826608 15 1 0.002102171 -0.000359396 -0.000012360 16 1 -0.001753955 -0.000251572 -0.000027466 ------------------------------------------------------------------- Cartesian Forces: Max 0.030413127 RMS 0.007311124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025958298 RMS 0.006004446 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-02 DEPred=-1.71D-02 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-01 DXNew= 4.2426D-01 2.0134D+00 Trust test= 7.71D-01 RLast= 6.71D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.02233 0.02238 0.02301 0.02370 Eigenvalues --- 0.02454 0.02683 0.03505 0.04515 0.06048 Eigenvalues --- 0.06186 0.06581 0.07257 0.07754 0.07772 Eigenvalues --- 0.11376 0.15195 0.15568 0.15912 0.15991 Eigenvalues --- 0.16000 0.16010 0.18514 0.22025 0.23057 Eigenvalues --- 0.31768 0.36533 0.36538 0.36735 0.36739 Eigenvalues --- 0.36740 0.36937 0.36948 0.36948 0.36961 Eigenvalues --- 0.37085 0.46089 0.47015 0.47568 0.53400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.12717684D-03 EMin= 4.34615246D-03 Quartic linear search produced a step of -0.17392. Iteration 1 RMS(Cart)= 0.09595039 RMS(Int)= 0.00395295 Iteration 2 RMS(Cart)= 0.00548407 RMS(Int)= 0.00071725 Iteration 3 RMS(Cart)= 0.00001551 RMS(Int)= 0.00071712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071712 Iteration 1 RMS(Cart)= 0.00012426 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58768 -0.02038 -0.00828 -0.01928 -0.02769 2.55999 R2 2.02822 0.00264 0.00030 0.00642 0.00671 2.03493 R3 2.69252 -0.01396 -0.00544 -0.01960 -0.02495 2.66757 R4 2.03405 -0.00193 -0.00081 -0.00322 -0.00402 2.03002 R5 2.02607 0.00079 -0.00152 0.00431 0.00279 2.02886 R6 4.17135 0.01240 0.00000 0.00000 0.00000 4.17135 R7 2.03057 0.00072 -0.00153 0.00428 0.00276 2.03333 R8 2.03354 -0.00034 -0.00089 0.00120 0.00031 2.03385 R9 3.85227 -0.02596 0.00000 0.00000 0.00000 3.85227 R10 2.57208 -0.00375 -0.00674 0.01165 0.00488 2.57696 R11 2.02910 0.00188 0.00026 0.00449 0.00475 2.03385 R12 2.67013 0.00946 -0.00321 0.02337 0.02029 2.69043 R13 2.03405 -0.00193 -0.00077 -0.00329 -0.00406 2.02999 R14 2.02906 -0.00125 -0.00203 0.00002 -0.00201 2.02705 R15 2.03185 0.00015 -0.00180 0.00338 0.00158 2.03343 R16 2.03297 -0.00021 -0.00082 0.00144 0.00062 2.03359 A1 2.06031 0.00413 0.00071 0.02124 0.02134 2.08165 A2 2.16078 -0.01277 -0.00785 -0.05796 -0.06601 2.09477 A3 2.02660 0.00765 0.00565 0.02377 0.02871 2.05531 A4 2.12215 -0.00400 -0.00492 0.00220 -0.00523 2.11692 A5 2.09291 0.00347 0.00119 0.02558 0.02426 2.11717 A6 2.00215 0.00180 0.00044 0.02070 0.01855 2.02071 A7 2.06296 0.00197 0.00571 -0.01808 -0.01278 2.05018 A8 2.05919 -0.00203 -0.00367 0.02170 0.01788 2.07708 A9 1.77713 -0.00256 0.00288 -0.04354 -0.03927 1.73785 A10 1.98238 0.00003 0.00191 0.00446 0.00651 1.98889 A11 1.71446 -0.00118 -0.00856 0.01581 0.00653 1.72099 A12 1.78350 0.00398 -0.00092 0.01590 0.01440 1.79790 A13 2.07212 -0.00477 -0.00008 -0.00176 -0.00327 2.06885 A14 2.12892 0.00758 -0.00550 0.03059 0.02413 2.15305 A15 2.03831 -0.00190 0.00473 -0.00245 0.00085 2.03917 A16 2.12510 -0.00389 -0.00557 -0.01165 -0.01733 2.10777 A17 2.09689 0.00240 0.00156 0.00374 0.00518 2.10207 A18 2.01100 0.00056 -0.00052 -0.00082 -0.00146 2.00953 A19 1.74923 0.01412 0.00493 0.02699 0.03339 1.78262 A20 1.70425 -0.00247 -0.00578 0.03450 0.02850 1.73275 A21 1.80862 -0.00711 -0.00448 -0.04051 -0.04562 1.76301 A22 2.06091 0.00005 0.00564 -0.01517 -0.01059 2.05032 A23 2.06477 -0.00426 -0.00382 0.00652 0.00273 2.06750 A24 1.98719 0.00125 0.00129 -0.00450 -0.00262 1.98456 D1 -0.17735 -0.00150 -0.01430 0.01803 0.00418 -0.17317 D2 -2.91653 -0.00561 -0.00551 -0.12815 -0.13376 -3.05030 D3 -3.02438 0.00110 -0.00972 0.06576 0.05614 -2.96825 D4 0.51962 -0.00302 -0.00093 -0.08042 -0.08181 0.43781 D5 -0.54938 -0.00398 -0.00964 -0.05452 -0.06434 -0.61372 D6 -3.04567 -0.00394 -0.01683 -0.06907 -0.08552 -3.13119 D7 1.30333 -0.00623 -0.01598 -0.06933 -0.08461 1.21872 D8 2.88159 -0.00097 -0.00433 -0.00758 -0.01233 2.86926 D9 0.38531 -0.00093 -0.01152 -0.02213 -0.03351 0.35179 D10 -1.54888 -0.00322 -0.01066 -0.02239 -0.03260 -1.58148 D11 -0.96025 -0.00397 -0.04059 0.02274 -0.01841 -0.97866 D12 1.14204 -0.00093 -0.03513 0.02383 -0.01089 1.13116 D13 -3.10083 -0.00238 -0.03669 0.01969 -0.01718 -3.11801 D14 1.15515 -0.00302 -0.03658 -0.00412 -0.04104 1.11411 D15 -3.02575 0.00001 -0.03112 -0.00303 -0.03352 -3.05927 D16 -0.98543 -0.00143 -0.03268 -0.00718 -0.03982 -1.02525 D17 -3.09631 -0.00229 -0.03734 0.00982 -0.02799 -3.12430 D18 -0.99401 0.00075 -0.03187 0.01091 -0.02047 -1.01448 D19 1.04630 -0.00070 -0.03343 0.00677 -0.02676 1.01954 D20 -0.17587 -0.00227 -0.01152 -0.00950 -0.02093 -0.19680 D21 -2.96634 0.00077 0.00214 0.02015 0.02233 -2.94401 D22 -2.99354 -0.00508 -0.00949 -0.10347 -0.11301 -3.10656 D23 0.49917 -0.00204 0.00416 -0.07382 -0.06975 0.42942 D24 1.24374 0.00337 -0.00836 0.11931 0.11137 1.35510 D25 -0.57919 -0.00217 -0.00645 0.06743 0.06119 -0.51800 D26 -3.09070 0.00224 -0.01217 0.09065 0.07907 -3.01163 D27 -1.57985 0.00116 -0.00550 0.02709 0.02155 -1.55830 D28 2.88041 -0.00438 -0.00360 -0.02479 -0.02863 2.85178 D29 0.36889 0.00003 -0.00932 -0.00157 -0.01074 0.35815 Item Value Threshold Converged? Maximum Force 0.020240 0.000450 NO RMS Force 0.004901 0.000300 NO Maximum Displacement 0.336188 0.001800 NO RMS Displacement 0.097217 0.001200 NO Predicted change in Energy=-4.194526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211898 0.765114 -0.007032 2 6 0 -1.951500 1.875139 -0.738625 3 1 0 -2.350522 0.856339 1.056945 4 1 0 -2.035375 2.857239 -0.311495 5 1 0 -1.889883 1.835538 -1.809750 6 6 0 -1.894839 -0.510479 -0.521809 7 1 0 -2.008451 -0.660377 -1.581233 8 1 0 -2.117622 -1.381926 0.069203 9 6 0 0.411797 0.758024 -1.209752 10 6 0 0.250851 2.023733 -0.728426 11 1 0 0.549276 0.624299 -2.268794 12 1 0 0.438145 2.877206 -1.353294 13 1 0 0.292728 2.213390 0.326511 14 6 0 0.139798 -0.411165 -0.444265 15 1 0 0.269913 -0.347836 0.622007 16 1 0 0.408199 -1.368147 -0.856816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354691 0.000000 3 H 1.076841 2.102675 0.000000 4 H 2.121519 1.074242 2.444492 0.000000 5 H 2.121153 1.073626 3.064140 1.819288 0.000000 6 C 1.411616 2.396120 2.137359 3.377204 2.676305 7 H 2.133430 2.672466 3.062258 3.739864 2.509157 8 H 2.150461 3.359859 2.457582 4.257019 3.732881 9 C 2.886236 2.656140 3.574632 3.346972 2.611277 10 C 2.858262 2.207382 3.364149 2.468885 2.405706 11 H 3.572041 3.187460 4.418508 3.936682 2.761760 12 H 3.646379 2.663148 4.203548 2.684035 2.590972 13 H 2.912371 2.507088 3.059721 2.498331 3.077365 14 C 2.665573 3.112452 3.172049 3.928291 3.321420 15 H 2.791726 3.424560 2.916486 4.056881 3.917305 16 H 3.483941 4.012612 4.027576 4.911448 4.056213 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.076266 1.804575 0.000000 9 C 2.720833 2.829745 3.551489 0.000000 10 C 3.326996 3.610564 4.224262 1.363671 0.000000 11 H 3.211444 2.943654 4.074741 1.076267 2.102428 12 H 4.196497 4.307236 5.166783 2.124202 1.074223 13 H 3.595074 4.146498 4.336161 2.119522 1.072668 14 C 2.038535 2.443313 2.510373 1.423712 2.453937 15 H 2.453756 3.184791 2.659936 2.144388 2.729170 16 H 2.480284 2.620289 2.690255 2.155268 3.397954 11 12 13 14 15 11 H 0.000000 12 H 2.434355 0.000000 13 H 3.053954 1.812055 0.000000 14 C 2.137466 3.424723 2.739666 0.000000 15 H 3.062649 3.785633 2.578316 1.076047 0.000000 16 H 2.446104 4.274391 3.773726 1.076129 1.801965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297131 -0.629818 -0.293745 2 6 0 -0.408549 -1.489919 0.259280 3 1 0 -1.627230 -0.792319 -1.305780 4 1 0 -0.147276 -2.411454 -0.227039 5 1 0 -0.120575 -1.408106 1.290324 6 6 0 -1.465793 0.660335 0.253720 7 1 0 -1.381005 0.761273 1.321605 8 1 0 -2.183197 1.327002 -0.192636 9 6 0 1.253428 0.581526 0.304299 10 6 0 1.560694 -0.628773 -0.243755 11 1 0 1.562575 0.781342 1.315661 12 1 0 2.247405 -1.294830 0.244868 13 1 0 1.432469 -0.797479 -1.295284 14 6 0 0.320657 1.488587 -0.273744 15 1 0 0.210245 1.472215 -1.343986 16 1 0 0.226751 2.470733 0.155936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6216833 3.7976171 2.3995807 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 229.6011734321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.918517 0.008186 -0.002155 -0.395292 Ang= 46.58 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=4724521. 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) = -231.617676056 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644274 0.008164746 0.001784460 2 6 -0.013348984 0.008769609 0.001444162 3 1 -0.001267462 0.000572682 -0.001255474 4 1 -0.006650444 0.000008888 -0.001721625 5 1 -0.005744905 0.000655015 0.002396942 6 6 0.033949415 -0.001574680 -0.001612059 7 1 -0.000836791 -0.001187356 0.000761599 8 1 0.000412101 0.000345250 -0.000349226 9 6 0.012251492 0.001243210 0.003638120 10 6 0.016133119 -0.019683215 0.000474961 11 1 -0.000896150 0.000801654 -0.000294199 12 1 -0.003939900 -0.000335584 -0.001450492 13 1 -0.002556191 -0.000406464 0.000021815 14 6 -0.031112788 0.001810598 -0.002555758 15 1 0.000495679 -0.000330722 -0.000537741 16 1 0.001467537 0.001146369 -0.000745485 ------------------------------------------------------------------- Cartesian Forces: Max 0.033949415 RMS 0.008418270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027859327 RMS 0.008276024 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.86D-03 DEPred=-4.19D-03 R=-4.43D-01 Trust test=-4.43D-01 RLast= 3.38D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00452 0.02234 0.02272 0.02320 0.02373 Eigenvalues --- 0.02528 0.03508 0.03879 0.04392 0.06038 Eigenvalues --- 0.06128 0.07020 0.07241 0.07725 0.07783 Eigenvalues --- 0.11679 0.15161 0.15613 0.15896 0.15993 Eigenvalues --- 0.15999 0.16006 0.17702 0.22021 0.31698 Eigenvalues --- 0.32575 0.36474 0.36545 0.36723 0.36739 Eigenvalues --- 0.36800 0.36918 0.36948 0.36948 0.36949 Eigenvalues --- 0.37095 0.45185 0.47561 0.48509 0.64004 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98550683D-03 EMin= 4.51680859D-03 Quartic linear search produced a step of -0.59417. Iteration 1 RMS(Cart)= 0.06863802 RMS(Int)= 0.00220280 Iteration 2 RMS(Cart)= 0.00290863 RMS(Int)= 0.00024624 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00024620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024620 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55999 0.00626 0.01645 -0.02572 -0.00929 2.55071 R2 2.03493 -0.00103 -0.00399 0.00444 0.00046 2.03539 R3 2.66757 0.02003 0.01482 -0.00363 0.01121 2.67878 R4 2.03002 -0.00016 0.00239 -0.00370 -0.00131 2.02871 R5 2.02886 -0.00275 -0.00166 -0.00179 -0.00345 2.02541 R6 4.17135 0.01891 0.00000 0.00000 0.00000 4.17135 R7 2.03333 -0.00050 -0.00164 0.00087 -0.00077 2.03256 R8 2.03385 -0.00056 -0.00018 -0.00062 -0.00081 2.03304 R9 3.85227 -0.02786 0.00000 0.00000 0.00000 3.85227 R10 2.57696 -0.01942 -0.00290 -0.02124 -0.02415 2.55281 R11 2.03385 0.00008 -0.00282 0.00404 0.00122 2.03507 R12 2.69043 -0.01697 -0.01206 0.00255 -0.00949 2.68094 R13 2.02999 -0.00011 0.00241 -0.00366 -0.00125 2.02874 R14 2.02705 -0.00015 0.00120 -0.00315 -0.00196 2.02509 R15 2.03343 -0.00049 -0.00094 -0.00024 -0.00118 2.03226 R16 2.03359 -0.00037 -0.00037 -0.00015 -0.00052 2.03307 A1 2.08165 -0.00907 -0.01268 0.00660 -0.00619 2.07546 A2 2.09477 0.02019 0.03922 -0.02005 0.01918 2.11395 A3 2.05531 -0.00865 -0.01706 0.01799 0.00087 2.05619 A4 2.11692 -0.00085 0.00311 -0.02037 -0.01798 2.09893 A5 2.11717 -0.00126 -0.01442 0.00791 -0.00722 2.10995 A6 2.02071 -0.00024 -0.01102 0.00255 -0.00925 2.01146 A7 2.05018 -0.00179 0.00759 -0.00424 0.00261 2.05278 A8 2.07708 -0.00451 -0.01063 -0.01350 -0.02450 2.05257 A9 1.73785 0.02145 0.02333 0.01472 0.03832 1.77618 A10 1.98889 0.00178 -0.00387 -0.00448 -0.00850 1.98039 A11 1.72099 -0.00273 -0.00388 0.01711 0.01317 1.73416 A12 1.79790 -0.01175 -0.00856 0.00569 -0.00276 1.79515 A13 2.06885 0.00734 0.00194 0.00221 0.00396 2.07281 A14 2.15305 -0.01853 -0.01434 -0.02206 -0.03656 2.11649 A15 2.03917 0.00972 -0.00051 0.01492 0.01410 2.05326 A16 2.10777 0.00011 0.01030 -0.01368 -0.00337 2.10439 A17 2.10207 0.00084 -0.00308 0.01215 0.00908 2.11115 A18 2.00953 0.00089 0.00087 0.00393 0.00481 2.01434 A19 1.78262 -0.00940 -0.01984 0.01524 -0.00425 1.77837 A20 1.73275 -0.00080 -0.01693 0.01618 -0.00083 1.73192 A21 1.76301 0.00866 0.02710 0.00287 0.02979 1.79280 A22 2.05032 0.00231 0.00629 -0.00416 0.00255 2.05286 A23 2.06750 -0.00029 -0.00162 -0.01098 -0.01292 2.05457 A24 1.98456 -0.00084 0.00156 -0.00610 -0.00485 1.97972 D1 -0.17317 -0.00277 -0.00248 -0.05769 -0.06014 -0.23331 D2 -3.05030 0.00798 0.07948 -0.01279 0.06649 -2.98381 D3 -2.96825 -0.00908 -0.03335 -0.07605 -0.10920 -3.07744 D4 0.43781 0.00168 0.04861 -0.03114 0.01743 0.45524 D5 -0.61372 0.00082 0.03823 -0.03349 0.00494 -0.60878 D6 -3.13119 0.00771 0.05081 0.00505 0.05582 -3.07536 D7 1.21872 0.00957 0.05027 -0.00622 0.04428 1.26300 D8 2.86926 -0.00519 0.00733 -0.04950 -0.04216 2.82710 D9 0.35179 0.00169 0.01991 -0.01096 0.00872 0.36051 D10 -1.58148 0.00356 0.01937 -0.02223 -0.00282 -1.58430 D11 -0.97866 -0.00155 0.01094 -0.00252 0.00855 -0.97011 D12 1.13116 -0.00236 0.00647 0.00352 0.00964 1.14080 D13 -3.11801 -0.00106 0.01021 0.00271 0.01280 -3.10520 D14 1.11411 0.00163 0.02439 0.00184 0.02668 1.14079 D15 -3.05927 0.00082 0.01992 0.00788 0.02777 -3.03150 D16 -1.02525 0.00212 0.02366 0.00707 0.03093 -0.99431 D17 -3.12430 -0.00079 0.01663 0.00447 0.02125 -3.10305 D18 -1.01448 -0.00159 0.01216 0.01051 0.02234 -0.99215 D19 1.01954 -0.00030 0.01590 0.00970 0.02550 1.04504 D20 -0.19680 0.00046 0.01244 -0.03510 -0.02247 -0.21927 D21 -2.94401 -0.00518 -0.01327 -0.04307 -0.05613 -3.00014 D22 -3.10656 0.00658 0.06715 -0.01179 0.05516 -3.05140 D23 0.42942 0.00094 0.04144 -0.01975 0.02149 0.45091 D24 1.35510 -0.01006 -0.06617 -0.04007 -0.10616 1.24894 D25 -0.51800 -0.00425 -0.03636 -0.06707 -0.10356 -0.62156 D26 -3.01163 -0.00582 -0.04698 -0.03128 -0.07836 -3.08999 D27 -1.55830 -0.00382 -0.01280 -0.01566 -0.02823 -1.58653 D28 2.85178 0.00199 0.01701 -0.04266 -0.02562 2.82616 D29 0.35815 0.00042 0.00638 -0.00687 -0.00042 0.35773 Item Value Threshold Converged? Maximum Force 0.019759 0.000450 NO RMS Force 0.007243 0.000300 NO Maximum Displacement 0.246419 0.001800 NO RMS Displacement 0.068470 0.001200 NO Predicted change in Energy=-2.663752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181138 0.812667 -0.006841 2 6 0 -1.972192 1.928362 -0.737226 3 1 0 -2.330846 0.906226 1.055675 4 1 0 -2.165774 2.895938 -0.314350 5 1 0 -1.962835 1.891130 -1.808339 6 6 0 -1.859105 -0.469290 -0.519019 7 1 0 -1.998915 -0.634806 -1.572555 8 1 0 -2.106422 -1.324165 0.085510 9 6 0 0.479415 0.718770 -1.211962 10 6 0 0.234997 1.955248 -0.725874 11 1 0 0.631938 0.599216 -2.271294 12 1 0 0.389698 2.823216 -1.338440 13 1 0 0.205782 2.136730 0.329876 14 6 0 0.178254 -0.442749 -0.455086 15 1 0 0.316812 -0.393451 0.610235 16 1 0 0.440947 -1.396951 -0.876935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349775 0.000000 3 H 1.077082 2.094729 0.000000 4 H 2.105900 1.073546 2.421399 0.000000 5 H 2.110955 1.071800 3.050909 1.811856 0.000000 6 C 1.417549 2.410215 2.143419 3.385365 2.691596 7 H 2.140057 2.695981 3.064726 3.751942 2.537173 8 H 2.140131 3.357654 2.442587 4.239419 3.734354 9 C 2.922272 2.774683 3.615921 3.541581 2.773928 10 C 2.767707 2.207382 3.295135 2.611120 2.450776 11 H 3.617555 3.301740 4.465542 4.114821 2.935339 12 H 3.524863 2.596295 4.099756 2.753995 2.573713 13 H 2.750255 2.434275 2.911255 2.572101 3.055352 14 C 2.709931 3.213439 3.224549 4.081802 3.444205 15 H 2.841700 3.527890 2.982897 4.223526 4.033063 16 H 3.537627 4.111017 4.089308 5.053750 4.178176 6 7 8 9 10 6 C 0.000000 7 H 1.075583 0.000000 8 H 1.075840 1.798875 0.000000 9 C 2.712993 2.846807 3.541690 0.000000 10 C 3.210364 3.523579 4.110369 1.350889 0.000000 11 H 3.227610 2.988718 4.092986 1.076913 2.093970 12 H 4.070523 4.209299 5.045693 2.110152 1.073563 13 H 3.431577 4.020117 4.169388 2.112522 1.071632 14 C 2.038535 2.454727 2.507765 1.418691 2.413905 15 H 2.452668 3.191460 2.648326 2.140999 2.703381 16 H 2.505773 2.649090 2.724094 2.142428 3.361915 11 12 13 14 15 11 H 0.000000 12 H 2.423855 0.000000 13 H 3.051498 1.813385 0.000000 14 C 2.142459 3.389919 2.696412 0.000000 15 H 3.063968 3.761595 2.548087 1.075424 0.000000 16 H 2.442416 4.245636 3.741470 1.075855 1.798359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428720 0.002556 -0.293745 2 6 0 -1.089877 -1.183707 0.253850 3 1 0 -1.813146 0.020948 -1.299719 4 1 0 -1.396159 -2.101478 -0.211326 5 1 0 -0.841707 -1.258879 1.293810 6 6 0 -0.969723 1.223500 0.261291 7 1 0 -0.867723 1.277893 1.330644 8 1 0 -1.324342 2.137233 -0.182295 9 6 0 1.434656 -0.032895 0.288916 10 6 0 1.058217 -1.211418 -0.253556 11 1 0 1.821752 -0.025103 1.293823 12 1 0 1.324034 -2.138924 0.217201 13 1 0 0.790593 -1.281293 -1.288877 14 6 0 1.001161 1.201806 -0.259063 15 1 0 0.898154 1.264227 -1.327721 16 1 0 1.374249 2.106316 0.188298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926711 3.8039878 2.3887095 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 229.5133403025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985911 0.001506 -0.005256 -0.167183 Ang= 19.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971734 -0.004944 -0.003467 0.236000 Ang= -27.31 deg. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.621584908 A.U. after 13 cycles NFock= 13 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 -0.000116053 -0.002363246 0.001915054 2 6 -0.017519887 0.004025664 -0.003087871 3 1 -0.000454347 -0.000340534 -0.001007132 4 1 0.002089669 0.001479147 -0.000077225 5 1 -0.000281807 -0.000064806 0.000232094 6 6 0.031381360 -0.002105032 0.001783476 7 1 0.000240883 0.000059047 0.000177673 8 1 0.001109058 -0.000904738 -0.000196547 9 6 -0.001263611 -0.001976093 -0.001942323 10 6 0.015184166 0.004088247 0.002262857 11 1 0.000681207 -0.000098314 0.000872763 12 1 -0.000688780 0.000980195 -0.000004177 13 1 0.001579613 0.000120048 -0.000273920 14 6 -0.031041306 -0.002261891 -0.000886835 15 1 -0.000190284 -0.000012280 -0.000025345 16 1 -0.000709881 -0.000625416 0.000257459 ------------------------------------------------------------------- Cartesian Forces: Max 0.031381360 RMS 0.007334218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030456510 RMS 0.004367855 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -2.05D-03 DEPred=-2.66D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.5676D-01 6.6965D-01 Trust test= 7.69D-01 RLast= 2.23D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.02227 0.02290 0.02306 0.02503 Eigenvalues --- 0.02589 0.03506 0.04224 0.04696 0.05885 Eigenvalues --- 0.06126 0.06976 0.07454 0.07647 0.07798 Eigenvalues --- 0.11857 0.15203 0.15554 0.15955 0.15992 Eigenvalues --- 0.16000 0.16009 0.19272 0.22027 0.32012 Eigenvalues --- 0.32515 0.36540 0.36578 0.36710 0.36740 Eigenvalues --- 0.36800 0.36941 0.36948 0.36948 0.37004 Eigenvalues --- 0.37108 0.46002 0.47561 0.55084 0.63572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81689341D-04 EMin= 4.54944772D-03 Quartic linear search produced a step of -0.16253. Iteration 1 RMS(Cart)= 0.01158765 RMS(Int)= 0.00014494 Iteration 2 RMS(Cart)= 0.00012949 RMS(Int)= 0.00005007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005007 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55071 0.00593 0.00601 0.00378 0.00979 2.56050 R2 2.03539 -0.00096 -0.00117 -0.00081 -0.00198 2.03341 R3 2.67878 0.00243 0.00223 0.00153 0.00376 2.68254 R4 2.02871 0.00093 0.00087 0.00079 0.00165 2.03036 R5 2.02541 -0.00023 0.00011 -0.00061 -0.00051 2.02490 R6 4.17135 0.01403 0.00000 0.00000 0.00000 4.17135 R7 2.03256 -0.00021 -0.00032 -0.00008 -0.00040 2.03216 R8 2.03304 0.00035 0.00008 0.00037 0.00045 2.03349 R9 3.85227 -0.03046 0.00000 0.00000 0.00000 3.85227 R10 2.55281 0.00491 0.00313 0.00352 0.00665 2.55946 R11 2.03507 -0.00075 -0.00097 -0.00050 -0.00147 2.03360 R12 2.68094 0.00227 -0.00176 0.00278 0.00102 2.68196 R13 2.02874 0.00070 0.00086 0.00035 0.00122 2.02996 R14 2.02509 -0.00029 0.00065 -0.00104 -0.00039 2.02470 R15 2.03226 -0.00005 -0.00007 -0.00002 -0.00009 2.03217 R16 2.03307 0.00028 -0.00002 0.00034 0.00032 2.03339 A1 2.07546 0.00015 -0.00246 0.00048 -0.00199 2.07348 A2 2.11395 0.00094 0.00761 -0.00205 0.00556 2.11950 A3 2.05619 -0.00093 -0.00481 0.00103 -0.00377 2.05242 A4 2.09893 0.00206 0.00377 0.00745 0.01102 2.10995 A5 2.10995 -0.00082 -0.00277 0.00267 -0.00030 2.10964 A6 2.01146 -0.00062 -0.00151 0.00283 0.00109 2.01255 A7 2.05278 -0.00161 0.00165 -0.00271 -0.00106 2.05172 A8 2.05257 0.00092 0.00108 0.00891 0.00998 2.06255 A9 1.77618 0.00407 0.00015 0.00008 0.00022 1.77640 A10 1.98039 0.00033 0.00032 -0.00012 0.00018 1.98057 A11 1.73416 -0.00049 -0.00320 -0.00190 -0.00511 1.72905 A12 1.79515 -0.00323 -0.00189 -0.00797 -0.00985 1.78530 A13 2.07281 0.00012 -0.00011 0.00117 0.00106 2.07387 A14 2.11649 0.00133 0.00202 -0.00040 0.00161 2.11810 A15 2.05326 -0.00106 -0.00243 0.00182 -0.00062 2.05264 A16 2.10439 0.00109 0.00337 -0.00024 0.00312 2.10751 A17 2.11115 -0.00077 -0.00232 -0.00129 -0.00361 2.10753 A18 2.01434 -0.00051 -0.00054 -0.00185 -0.00241 2.01193 A19 1.77837 0.00425 -0.00474 0.00117 -0.00357 1.77480 A20 1.73192 -0.00003 -0.00450 0.00181 -0.00269 1.72924 A21 1.79280 -0.00354 0.00257 -0.00999 -0.00742 1.78538 A22 2.05286 -0.00155 0.00131 -0.00085 0.00057 2.05343 A23 2.05457 0.00061 0.00166 0.00541 0.00705 2.06162 A24 1.97972 0.00036 0.00121 -0.00021 0.00098 1.98069 D1 -0.23331 0.00208 0.00910 0.02514 0.03426 -0.19905 D2 -2.98381 0.00036 0.01093 -0.01412 -0.00323 -2.98703 D3 -3.07744 0.00162 0.00862 0.02704 0.03570 -3.04174 D4 0.45524 -0.00010 0.01046 -0.01222 -0.00178 0.45346 D5 -0.60878 0.00048 0.00965 -0.00784 0.00182 -0.60696 D6 -3.07536 0.00089 0.00483 -0.01683 -0.01201 -3.08738 D7 1.26300 0.00178 0.00655 -0.01109 -0.00452 1.25848 D8 2.82710 -0.00014 0.00886 -0.00587 0.00298 2.83008 D9 0.36051 0.00026 0.00403 -0.01487 -0.01085 0.34966 D10 -1.58430 0.00115 0.00576 -0.00912 -0.00336 -1.58767 D11 -0.97011 0.00167 0.00160 0.00018 0.00183 -0.96828 D12 1.14080 0.00135 0.00020 0.00025 0.00041 1.14121 D13 -3.10520 0.00068 0.00071 -0.00231 -0.00160 -3.10680 D14 1.14079 0.00107 0.00233 -0.00335 -0.00098 1.13981 D15 -3.03150 0.00074 0.00093 -0.00327 -0.00239 -3.03389 D16 -0.99431 0.00008 0.00144 -0.00584 -0.00440 -0.99872 D17 -3.10305 0.00029 0.00110 -0.00652 -0.00537 -3.10842 D18 -0.99215 -0.00004 -0.00030 -0.00644 -0.00679 -0.99893 D19 1.04504 -0.00070 0.00021 -0.00901 -0.00880 1.03624 D20 -0.21927 0.00122 0.00705 0.01030 0.01736 -0.20191 D21 -3.00014 0.00192 0.00549 0.02169 0.02719 -2.97295 D22 -3.05140 -0.00003 0.00940 0.00038 0.00978 -3.04162 D23 0.45091 0.00067 0.00784 0.01178 0.01961 0.47053 D24 1.24894 0.00304 -0.00085 0.00987 0.00903 1.25797 D25 -0.62156 0.00106 0.00689 0.00733 0.01420 -0.60736 D26 -3.08999 0.00178 -0.00012 0.00088 0.00076 -3.08923 D27 -1.58653 0.00161 0.00109 0.00016 0.00126 -1.58526 D28 2.82616 -0.00037 0.00882 -0.00238 0.00643 2.83259 D29 0.35773 0.00035 0.00181 -0.00882 -0.00701 0.35072 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.047570 0.001800 NO RMS Displacement 0.011574 0.001200 NO Predicted change in Energy=-2.248958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186140 0.809423 -0.010670 2 6 0 -1.976268 1.932281 -0.739400 3 1 0 -2.339694 0.901184 1.050392 4 1 0 -2.140601 2.904956 -0.313632 5 1 0 -1.959939 1.897759 -1.810252 6 6 0 -1.859647 -0.475067 -0.519172 7 1 0 -1.992327 -0.641250 -1.573309 8 1 0 -2.095119 -1.334973 0.083373 9 6 0 0.471937 0.719090 -1.211855 10 6 0 0.230894 1.959270 -0.723720 11 1 0 0.622891 0.598502 -2.270503 12 1 0 0.371185 2.828560 -1.339004 13 1 0 0.228730 2.141607 0.332073 14 6 0 0.177563 -0.443437 -0.452849 15 1 0 0.311836 -0.390979 0.612821 16 1 0 0.435316 -1.400837 -0.870916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354956 0.000000 3 H 1.076035 2.097283 0.000000 4 H 2.117810 1.074421 2.432139 0.000000 5 H 2.115216 1.071533 3.052976 1.812996 0.000000 6 C 1.419537 2.420212 2.141972 3.397902 2.703193 7 H 2.140994 2.705314 3.063262 3.766211 2.550246 8 H 2.148386 3.371354 2.448539 4.258718 3.748952 9 C 2.918283 2.772859 3.613334 3.522807 2.767916 10 C 2.769953 2.207382 3.297717 2.585823 2.446239 11 H 3.611369 3.298312 4.460590 4.097067 2.927611 12 H 3.518707 2.583288 4.095468 2.714092 2.553940 13 H 2.779170 2.460465 2.941332 2.571647 3.072343 14 C 2.711507 3.219493 3.225573 4.074924 3.448573 15 H 2.840702 3.530079 2.981906 4.211407 4.033679 16 H 3.535152 4.116152 4.085512 5.048343 4.183340 6 7 8 9 10 6 C 0.000000 7 H 1.075372 0.000000 8 H 1.076078 1.799003 0.000000 9 C 2.709632 2.837917 3.533633 0.000000 10 C 3.215307 3.525225 4.112635 1.354408 0.000000 11 H 3.222221 2.976983 4.082478 1.076134 2.097114 12 H 4.069729 4.204839 5.043889 2.115699 1.074207 13 H 3.454406 4.038300 4.189121 2.113390 1.071425 14 C 2.038535 2.450098 2.499490 1.419231 2.418516 15 H 2.450269 3.186058 2.639104 2.141805 2.704915 16 H 2.499526 2.638898 2.705199 2.147481 3.369536 11 12 13 14 15 11 H 0.000000 12 H 2.429857 0.000000 13 H 3.051219 1.812373 0.000000 14 C 2.141920 3.395398 2.702069 0.000000 15 H 3.064210 3.765445 2.549455 1.075377 0.000000 16 H 2.447731 4.255705 3.746835 1.076026 1.799038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429790 -0.004546 -0.292266 2 6 0 -1.083529 -1.195458 0.253387 3 1 0 -1.815650 0.012921 -1.296585 4 1 0 -1.354746 -2.119870 -0.222307 5 1 0 -0.830308 -1.271656 1.291778 6 6 0 -0.976757 1.222390 0.259527 7 1 0 -0.870248 1.278018 1.328165 8 1 0 -1.324647 2.138577 -0.184902 9 6 0 1.429204 -0.023546 0.292684 10 6 0 1.064764 -1.208024 -0.253776 11 1 0 1.812495 -0.012107 1.298180 12 1 0 1.322496 -2.135408 0.223146 13 1 0 0.826121 -1.280323 -1.295780 14 6 0 0.994540 1.209465 -0.259553 15 1 0 0.889007 1.268150 -1.328128 16 1 0 1.354885 2.120015 0.186408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672470 3.8122985 2.3856302 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 229.3095473237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000050 0.000660 -0.003101 Ang= 0.36 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=4724551. 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) = -231.621788445 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178979 0.000141977 0.000003011 2 6 -0.013864527 -0.000499653 -0.000136989 3 1 -0.000146945 0.000012538 -0.000156422 4 1 -0.000214787 -0.000133616 0.000002961 5 1 -0.000874338 -0.000051125 0.000040252 6 6 0.030984209 0.000650179 0.000908986 7 1 -0.000022288 -0.000154761 0.000008029 8 1 0.000132537 0.000116486 0.000095511 9 6 -0.000082582 -0.000286141 -0.000229341 10 6 0.015530851 0.000669783 0.000232015 11 1 0.000001725 -0.000021062 0.000198890 12 1 0.000125959 0.000180491 0.000004725 13 1 -0.000288151 0.000061004 0.000158635 14 6 -0.030997282 -0.000625132 -0.001097877 15 1 0.000071771 -0.000028363 0.000002421 16 1 -0.000177175 -0.000032604 -0.000034808 ------------------------------------------------------------------- Cartesian Forces: Max 0.030997282 RMS 0.007010822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029625469 RMS 0.004062681 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 7 DE= -2.04D-04 DEPred=-2.25D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 6.0000D-01 2.2390D-01 Trust test= 9.05D-01 RLast= 7.46D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.02149 0.02288 0.02299 0.02498 Eigenvalues --- 0.02837 0.03508 0.04447 0.04934 0.05694 Eigenvalues --- 0.06195 0.07133 0.07620 0.07734 0.07814 Eigenvalues --- 0.11913 0.15178 0.15567 0.15922 0.15990 Eigenvalues --- 0.15995 0.16095 0.18898 0.22052 0.30947 Eigenvalues --- 0.32275 0.36495 0.36551 0.36711 0.36740 Eigenvalues --- 0.36807 0.36928 0.36944 0.36948 0.37005 Eigenvalues --- 0.37042 0.45816 0.47553 0.52485 0.63365 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50072179D-05 EMin= 4.60685219D-03 Quartic linear search produced a step of -0.07556. Iteration 1 RMS(Cart)= 0.00844019 RMS(Int)= 0.00005847 Iteration 2 RMS(Cart)= 0.00005584 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56050 -0.00061 -0.00074 0.00134 0.00060 2.56110 R2 2.03341 -0.00013 0.00015 -0.00077 -0.00062 2.03279 R3 2.68254 -0.00004 -0.00028 0.00032 0.00003 2.68257 R4 2.03036 -0.00009 -0.00012 0.00018 0.00006 2.03042 R5 2.02490 -0.00005 0.00004 -0.00008 -0.00004 2.02487 R6 4.17135 0.01380 0.00000 0.00000 0.00000 4.17135 R7 2.03216 0.00002 0.00003 0.00009 0.00012 2.03228 R8 2.03349 -0.00007 -0.00003 -0.00004 -0.00007 2.03342 R9 3.85227 -0.02963 0.00000 0.00000 0.00000 3.85227 R10 2.55946 0.00051 -0.00050 0.00300 0.00250 2.56196 R11 2.03360 -0.00019 0.00011 -0.00081 -0.00070 2.03290 R12 2.68196 0.00052 -0.00008 0.00119 0.00111 2.68307 R13 2.02996 0.00016 -0.00009 0.00067 0.00058 2.03053 R14 2.02470 0.00017 0.00003 0.00045 0.00048 2.02518 R15 2.03217 0.00001 0.00001 0.00015 0.00016 2.03232 R16 2.03339 0.00000 -0.00002 0.00009 0.00006 2.03346 A1 2.07348 0.00000 0.00015 -0.00045 -0.00030 2.07318 A2 2.11950 0.00044 -0.00042 0.00021 -0.00021 2.11929 A3 2.05242 -0.00027 0.00028 -0.00063 -0.00035 2.05207 A4 2.10995 -0.00012 -0.00083 -0.00038 -0.00125 2.10870 A5 2.10964 -0.00029 0.00002 -0.00348 -0.00350 2.10615 A6 2.01255 0.00012 -0.00008 -0.00118 -0.00131 2.01124 A7 2.05172 -0.00063 0.00008 0.00188 0.00197 2.05369 A8 2.06255 -0.00063 -0.00075 0.00041 -0.00034 2.06221 A9 1.77640 0.00398 -0.00002 -0.00124 -0.00128 1.77512 A10 1.98057 0.00042 -0.00001 0.00029 0.00028 1.98085 A11 1.72905 -0.00058 0.00039 -0.00028 0.00011 1.72915 A12 1.78530 -0.00222 0.00074 -0.00254 -0.00179 1.78351 A13 2.07387 -0.00032 -0.00008 -0.00089 -0.00097 2.07289 A14 2.11810 0.00106 -0.00012 0.00322 0.00309 2.12119 A15 2.05264 -0.00052 0.00005 -0.00071 -0.00067 2.05198 A16 2.10751 0.00006 -0.00024 0.00151 0.00127 2.10878 A17 2.10753 0.00009 0.00027 0.00047 0.00074 2.10827 A18 2.01193 -0.00010 0.00018 -0.00036 -0.00019 2.01175 A19 1.77480 0.00489 0.00027 0.00303 0.00328 1.77808 A20 1.72924 -0.00100 0.00020 -0.00178 -0.00157 1.72766 A21 1.78538 -0.00244 0.00056 -0.00207 -0.00150 1.78388 A22 2.05343 -0.00090 -0.00004 -0.00028 -0.00032 2.05312 A23 2.06162 -0.00066 -0.00053 0.00082 0.00029 2.06191 A24 1.98069 0.00052 -0.00007 -0.00014 -0.00022 1.98048 D1 -0.19905 0.00011 -0.00259 -0.00023 -0.00282 -0.20187 D2 -2.98703 0.00107 0.00024 0.01685 0.01708 -2.96995 D3 -3.04174 -0.00051 -0.00270 0.00324 0.00055 -3.04119 D4 0.45346 0.00045 0.00013 0.02032 0.02045 0.47391 D5 -0.60696 0.00007 -0.00014 -0.00251 -0.00265 -0.60961 D6 -3.08738 0.00120 0.00091 -0.00661 -0.00571 -3.09309 D7 1.25848 0.00156 0.00034 -0.00290 -0.00256 1.25592 D8 2.83008 -0.00059 -0.00023 0.00089 0.00067 2.83075 D9 0.34966 0.00054 0.00082 -0.00321 -0.00239 0.34727 D10 -1.58767 0.00090 0.00025 0.00051 0.00076 -1.58691 D11 -0.96828 0.00002 -0.00014 0.00850 0.00837 -0.95991 D12 1.14121 0.00023 -0.00003 0.00855 0.00852 1.14972 D13 -3.10680 -0.00023 0.00012 0.00722 0.00735 -3.09946 D14 1.13981 0.00038 0.00007 0.01003 0.01011 1.14992 D15 -3.03389 0.00060 0.00018 0.01008 0.01026 -3.02363 D16 -0.99872 0.00013 0.00033 0.00875 0.00909 -0.98963 D17 -3.10842 0.00001 0.00041 0.00952 0.00993 -3.09849 D18 -0.99893 0.00022 0.00051 0.00957 0.01008 -0.98886 D19 1.03624 -0.00024 0.00066 0.00824 0.00891 1.04515 D20 -0.20191 0.00028 -0.00131 -0.00242 -0.00373 -0.20564 D21 -2.97295 0.00013 -0.00205 -0.00749 -0.00955 -2.98250 D22 -3.04162 -0.00048 -0.00074 -0.00845 -0.00919 -3.05080 D23 0.47053 -0.00064 -0.00148 -0.01352 -0.01500 0.45553 D24 1.25797 0.00137 -0.00068 -0.00154 -0.00222 1.25575 D25 -0.60736 -0.00008 -0.00107 -0.00116 -0.00224 -0.60960 D26 -3.08923 0.00132 -0.00006 -0.00172 -0.00178 -3.09101 D27 -1.58526 0.00058 -0.00010 -0.00745 -0.00755 -1.59282 D28 2.83259 -0.00087 -0.00049 -0.00708 -0.00756 2.82502 D29 0.35072 0.00054 0.00053 -0.00764 -0.00711 0.34361 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.033068 0.001800 NO RMS Displacement 0.008428 0.001200 NO Predicted change in Energy=-2.867227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184661 0.810128 -0.011637 2 6 0 -1.973297 1.930420 -0.744468 3 1 0 -2.333628 0.905699 1.049409 4 1 0 -2.135077 2.904295 -0.320391 5 1 0 -1.977438 1.892012 -1.815285 6 6 0 -1.861234 -0.476575 -0.516537 7 1 0 -1.997139 -0.648523 -1.569404 8 1 0 -2.092927 -1.333587 0.091500 9 6 0 0.472363 0.721549 -1.210579 10 6 0 0.233715 1.962787 -0.720295 11 1 0 0.628520 0.603937 -2.268430 12 1 0 0.384100 2.834190 -1.330720 13 1 0 0.217672 2.141658 0.336228 14 6 0 0.176160 -0.444383 -0.456420 15 1 0 0.312069 -0.396992 0.609363 16 1 0 0.431420 -1.400525 -0.878958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355275 0.000000 3 H 1.075706 2.097114 0.000000 4 H 2.117385 1.074452 2.431082 0.000000 5 H 2.113424 1.071513 3.050599 1.812256 0.000000 6 C 1.419554 2.420358 2.141500 3.397608 2.703785 7 H 2.142304 2.707772 3.063823 3.768497 2.552482 8 H 2.148154 3.371482 2.447433 4.258059 3.748820 9 C 2.916348 2.767649 3.607637 3.515047 2.781578 10 C 2.771166 2.207382 3.292497 2.580220 2.468442 11 H 3.612425 3.294156 4.457963 4.089494 2.942022 12 H 3.526377 2.591874 4.095136 2.715130 2.588312 13 H 2.768607 2.452116 2.923243 2.558943 3.083802 14 C 2.710185 3.216026 3.223240 4.071113 3.455899 15 H 2.841908 3.531657 2.981670 4.213248 4.044787 16 H 3.533145 4.110468 4.084454 5.042854 4.185702 6 7 8 9 10 6 C 0.000000 7 H 1.075438 0.000000 8 H 1.076039 1.799192 0.000000 9 C 2.713461 2.846803 3.535492 0.000000 10 C 3.221927 3.537885 4.115623 1.355730 0.000000 11 H 3.230404 2.991885 4.090176 1.075763 2.097394 12 H 4.082350 4.225702 5.052596 2.117894 1.074513 13 H 3.450246 4.040041 4.180440 2.115228 1.071678 14 C 2.038535 2.450231 2.497930 1.419820 2.422274 15 H 2.448925 3.184767 2.632375 2.142199 2.709739 16 H 2.498259 2.634411 2.705291 2.148219 3.372851 11 12 13 14 15 11 H 0.000000 12 H 2.431680 0.000000 13 H 3.052478 1.812737 0.000000 14 C 2.141724 3.399511 2.705110 0.000000 15 H 3.063281 3.769569 2.555045 1.075459 0.000000 16 H 2.446905 4.259006 3.750923 1.076059 1.799006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427955 -0.033563 -0.293560 2 6 0 -1.056473 -1.214839 0.257220 3 1 0 -1.808365 -0.028072 -1.299742 4 1 0 -1.305864 -2.146047 -0.217229 5 1 0 -0.823044 -1.281974 1.300840 6 6 0 -1.003799 1.204945 0.255367 7 1 0 -0.903166 1.269143 1.324160 8 1 0 -1.366757 2.111527 -0.196552 9 6 0 1.428614 0.002930 0.292756 10 6 0 1.090252 -1.189672 -0.256075 11 1 0 1.815271 0.019859 1.296486 12 1 0 1.374495 -2.112831 0.214628 13 1 0 0.840665 -1.264184 -1.295617 14 6 0 0.969561 1.229593 -0.255385 15 1 0 0.865756 1.290579 -1.324083 16 1 0 1.309806 2.145639 0.195165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608823 3.8135695 2.3844683 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 229.2476028490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000293 0.000414 -0.009956 Ang= 1.14 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=4724551. 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) = -231.621789388 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028172 -0.000125933 -0.000091523 2 6 -0.015322484 -0.000247105 0.000056890 3 1 0.000033025 -0.000026473 0.000152717 4 1 -0.000269838 -0.000108587 0.000014019 5 1 0.000713342 0.000084553 -0.000194833 6 6 0.030732391 0.001075946 0.000900784 7 1 -0.000017506 -0.000007809 0.000026108 8 1 0.000055693 0.000066982 0.000042560 9 6 0.000299055 0.000075710 0.000393010 10 6 0.014257734 -0.000909733 0.000076463 11 1 0.000093855 0.000029369 -0.000065619 12 1 -0.000247905 -0.000155525 -0.000062401 13 1 0.000462274 -0.000021249 -0.000081683 14 6 -0.030816371 0.000211400 -0.000998071 15 1 0.000034016 -0.000035223 -0.000066405 16 1 -0.000035452 0.000093677 -0.000102015 ------------------------------------------------------------------- Cartesian Forces: Max 0.030816371 RMS 0.006978237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029277089 RMS 0.004003058 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -9.43D-07 DEPred=-2.87D-05 R= 3.29D-02 Trust test= 3.29D-02 RLast= 4.68D-02 DXMaxT set to 1.78D-01 ITU= -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00432 0.02084 0.02290 0.02471 0.02583 Eigenvalues --- 0.03423 0.03588 0.04495 0.05066 0.05476 Eigenvalues --- 0.06476 0.07325 0.07624 0.07813 0.08150 Eigenvalues --- 0.12187 0.15209 0.15583 0.15944 0.15992 Eigenvalues --- 0.16059 0.16331 0.19440 0.22569 0.29952 Eigenvalues --- 0.33472 0.36438 0.36552 0.36714 0.36741 Eigenvalues --- 0.36857 0.36935 0.36948 0.36964 0.37011 Eigenvalues --- 0.37046 0.45145 0.47934 0.55744 0.66414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.90451359D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50713 0.49287 Iteration 1 RMS(Cart)= 0.00434745 RMS(Int)= 0.00002033 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56110 -0.00032 -0.00030 -0.00002 -0.00032 2.56078 R2 2.03279 0.00014 0.00031 -0.00012 0.00018 2.03297 R3 2.68257 0.00017 -0.00002 -0.00026 -0.00028 2.68229 R4 2.03042 -0.00005 -0.00003 -0.00008 -0.00011 2.03031 R5 2.02487 0.00019 0.00002 0.00024 0.00026 2.02512 R6 4.17135 0.01330 0.00000 0.00000 0.00000 4.17135 R7 2.03228 -0.00002 -0.00006 0.00007 0.00001 2.03229 R8 2.03342 -0.00004 0.00004 -0.00009 -0.00006 2.03336 R9 3.85227 -0.02928 0.00000 0.00000 0.00000 3.85227 R10 2.56196 -0.00146 -0.00123 0.00021 -0.00102 2.56094 R11 2.03290 0.00007 0.00035 -0.00029 0.00006 2.03296 R12 2.68307 -0.00070 -0.00055 -0.00021 -0.00076 2.68231 R13 2.03053 -0.00013 -0.00028 0.00016 -0.00012 2.03041 R14 2.02518 -0.00009 -0.00024 0.00017 -0.00006 2.02512 R15 2.03232 -0.00006 -0.00008 0.00002 -0.00005 2.03227 R16 2.03346 -0.00005 -0.00003 -0.00002 -0.00005 2.03341 A1 2.07318 -0.00051 0.00015 -0.00019 -0.00005 2.07313 A2 2.11929 0.00129 0.00011 0.00016 0.00026 2.11955 A3 2.05207 -0.00056 0.00017 0.00010 0.00027 2.05234 A4 2.10870 -0.00029 0.00062 -0.00125 -0.00061 2.10809 A5 2.10615 0.00043 0.00172 -0.00027 0.00148 2.10763 A6 2.01124 -0.00002 0.00064 -0.00024 0.00043 2.01167 A7 2.05369 -0.00064 -0.00097 0.00085 -0.00012 2.05357 A8 2.06221 -0.00111 0.00017 -0.00109 -0.00092 2.06129 A9 1.77512 0.00531 0.00063 0.00154 0.00217 1.77729 A10 1.98085 0.00059 -0.00014 0.00004 -0.00009 1.98076 A11 1.72915 -0.00139 -0.00005 -0.00052 -0.00058 1.72858 A12 1.78351 -0.00228 0.00088 -0.00074 0.00014 1.78365 A13 2.07289 0.00004 0.00048 -0.00001 0.00047 2.07336 A14 2.12119 0.00023 -0.00152 0.00005 -0.00147 2.11972 A15 2.05198 -0.00017 0.00033 -0.00008 0.00025 2.05222 A16 2.10878 -0.00005 -0.00063 0.00033 -0.00030 2.10849 A17 2.10827 -0.00011 -0.00037 -0.00007 -0.00043 2.10784 A18 2.01175 0.00009 0.00009 -0.00011 -0.00002 2.01173 A19 1.77808 0.00366 -0.00162 0.00081 -0.00080 1.77728 A20 1.72766 -0.00064 0.00078 0.00034 0.00112 1.72878 A21 1.78388 -0.00186 0.00074 -0.00109 -0.00035 1.78353 A22 2.05312 -0.00037 0.00016 0.00049 0.00065 2.05376 A23 2.06191 -0.00086 -0.00014 -0.00065 -0.00079 2.06112 A24 1.98048 0.00041 0.00011 0.00011 0.00022 1.98070 D1 -0.20187 0.00014 0.00139 -0.00535 -0.00397 -0.20583 D2 -2.96995 -0.00024 -0.00842 0.00025 -0.00816 -2.97812 D3 -3.04119 -0.00058 -0.00027 -0.00561 -0.00589 -3.04708 D4 0.47391 -0.00096 -0.01008 -0.00001 -0.01008 0.46382 D5 -0.60961 -0.00030 0.00131 -0.00396 -0.00265 -0.61226 D6 -3.09309 0.00128 0.00281 -0.00368 -0.00086 -3.09395 D7 1.25592 0.00105 0.00126 -0.00332 -0.00206 1.25386 D8 2.83075 -0.00102 -0.00033 -0.00416 -0.00449 2.82625 D9 0.34727 0.00055 0.00118 -0.00388 -0.00271 0.34456 D10 -1.58691 0.00033 -0.00037 -0.00353 -0.00390 -1.59081 D11 -0.95991 -0.00051 -0.00412 0.00451 0.00039 -0.95952 D12 1.14972 0.00001 -0.00420 0.00540 0.00121 1.15093 D13 -3.09946 -0.00028 -0.00362 0.00532 0.00170 -3.09776 D14 1.14992 -0.00002 -0.00498 0.00572 0.00074 1.15066 D15 -3.02363 0.00051 -0.00505 0.00661 0.00156 -3.02207 D16 -0.98963 0.00022 -0.00448 0.00653 0.00205 -0.98758 D17 -3.09849 -0.00049 -0.00489 0.00539 0.00049 -3.09800 D18 -0.98886 0.00004 -0.00497 0.00628 0.00131 -0.98754 D19 1.04515 -0.00026 -0.00439 0.00620 0.00181 1.04695 D20 -0.20564 0.00040 0.00184 0.00104 0.00288 -0.20276 D21 -2.98250 0.00059 0.00470 0.00057 0.00528 -2.97722 D22 -3.05080 0.00004 0.00453 0.00122 0.00575 -3.04505 D23 0.45553 0.00023 0.00739 0.00075 0.00815 0.46367 D24 1.25575 0.00119 0.00110 -0.00124 -0.00015 1.25560 D25 -0.60960 -0.00015 0.00110 -0.00233 -0.00123 -0.61083 D26 -3.09101 0.00095 0.00088 -0.00231 -0.00143 -3.09244 D27 -1.59282 0.00080 0.00372 -0.00107 0.00265 -1.59017 D28 2.82502 -0.00054 0.00373 -0.00216 0.00157 2.82659 D29 0.34361 0.00056 0.00350 -0.00214 0.00136 0.34498 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.021404 0.001800 NO RMS Displacement 0.004348 0.001200 NO Predicted change in Energy=-1.707113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185792 0.810886 -0.011849 2 6 0 -1.973770 1.931299 -0.743996 3 1 0 -2.338950 0.906428 1.048701 4 1 0 -2.142603 2.904523 -0.321323 5 1 0 -1.966112 1.892896 -1.814928 6 6 0 -1.860359 -0.475515 -0.515818 7 1 0 -1.996222 -0.648340 -1.568553 8 1 0 -2.092409 -1.331948 0.092845 9 6 0 0.472385 0.721044 -1.211075 10 6 0 0.233275 1.961050 -0.719388 11 1 0 0.625181 0.603876 -2.269498 12 1 0 0.377545 2.832708 -1.330809 13 1 0 0.225394 2.139745 0.337225 14 6 0 0.177079 -0.444448 -0.456645 15 1 0 0.314705 -0.397822 0.608925 16 1 0 0.431270 -1.400291 -0.880439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355107 0.000000 3 H 1.075804 2.097017 0.000000 4 H 2.116826 1.074394 2.430617 0.000000 5 H 2.114260 1.071648 3.051639 1.812566 0.000000 6 C 1.419408 2.420265 2.141620 3.397373 2.703376 7 H 2.142102 2.708308 3.063460 3.768268 2.553328 8 H 2.147421 3.370928 2.446379 4.256963 3.749022 9 C 2.917553 2.768853 3.611725 3.520994 2.772028 10 C 2.770446 2.207382 3.294648 2.587159 2.458079 11 H 3.611287 3.292985 4.459603 4.092553 2.929676 12 H 3.521095 2.585646 4.092917 2.715762 2.571059 13 H 2.775164 2.459433 2.933110 2.574098 3.081460 14 C 2.712354 3.217591 3.228210 4.076131 3.449837 15 H 2.845842 3.534446 2.989374 4.220095 4.040368 16 H 3.534511 4.111243 4.088601 5.046668 4.179209 6 7 8 9 10 6 C 0.000000 7 H 1.075443 0.000000 8 H 1.076008 1.799115 0.000000 9 C 2.712348 2.845526 3.534565 0.000000 10 C 3.218943 3.535626 4.112464 1.355191 0.000000 11 H 3.227753 2.988498 4.088199 1.075795 2.097225 12 H 4.076367 4.220069 5.046961 2.117181 1.074448 13 H 3.452193 4.042398 4.181457 2.114462 1.071646 14 C 2.038535 2.449724 2.498033 1.419416 2.420457 15 H 2.449896 3.185051 2.633083 2.142224 2.708379 16 H 2.497944 2.632802 2.705718 2.147341 3.371016 11 12 13 14 15 11 H 0.000000 12 H 2.431081 0.000000 13 H 3.051840 1.812646 0.000000 14 C 2.141545 3.397661 2.703815 0.000000 15 H 3.063512 3.768666 2.553633 1.075431 0.000000 16 H 2.446174 4.257229 3.749259 1.076034 1.799093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429335 -0.019050 -0.292608 2 6 0 -1.069791 -1.204376 0.256979 3 1 0 -1.813963 -0.009372 -1.297258 4 1 0 -1.335802 -2.132369 -0.214603 5 1 0 -0.825226 -1.274064 1.298017 6 6 0 -0.990087 1.214575 0.255070 7 1 0 -0.888417 1.278352 1.323795 8 1 0 -1.344004 2.124550 -0.197127 9 6 0 1.428845 -0.011869 0.292947 10 6 0 1.076873 -1.199319 -0.257163 11 1 0 1.812825 0.000176 1.297809 12 1 0 1.345672 -2.125999 0.215542 13 1 0 0.834117 -1.270641 -1.298512 14 6 0 0.983521 1.219336 -0.255291 15 1 0 0.881758 1.282420 -1.324037 16 1 0 1.332881 2.131169 0.196769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639474 3.8122825 2.3846547 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 229.2683611159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000129 -0.000137 0.005282 Ang= -0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.621806085 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086307 -0.000115579 -0.000069320 2 6 -0.014919739 -0.000341379 -0.000176180 3 1 -0.000072262 -0.000010237 0.000043934 4 1 0.000079430 0.000001955 0.000021859 5 1 -0.000012500 0.000033429 0.000018776 6 6 0.030813678 0.000771062 0.000890439 7 1 0.000004955 -0.000010836 0.000049560 8 1 0.000044650 -0.000004546 0.000019066 9 6 0.000106276 -0.000021008 0.000216656 10 6 0.014697730 -0.000050468 0.000090506 11 1 0.000015809 0.000005390 -0.000053830 12 1 0.000048153 -0.000069167 0.000009280 13 1 -0.000044746 0.000007330 -0.000012327 14 6 -0.030783682 -0.000198031 -0.001000298 15 1 -0.000003177 0.000001158 -0.000037897 16 1 -0.000060882 0.000000925 -0.000010223 ------------------------------------------------------------------- Cartesian Forces: Max 0.030813678 RMS 0.006979804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029367201 RMS 0.004001165 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 DE= -1.67D-05 DEPred=-1.71D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 3.0000D-01 6.4158D-02 Trust test= 9.78D-01 RLast= 2.14D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00435 0.01997 0.02290 0.02508 0.02883 Eigenvalues --- 0.03418 0.03936 0.04567 0.04953 0.05234 Eigenvalues --- 0.06489 0.07388 0.07633 0.07823 0.08338 Eigenvalues --- 0.12483 0.15203 0.15610 0.15953 0.15995 Eigenvalues --- 0.16174 0.16471 0.19241 0.22823 0.30245 Eigenvalues --- 0.33383 0.36524 0.36557 0.36707 0.36741 Eigenvalues --- 0.36870 0.36935 0.36948 0.36963 0.37002 Eigenvalues --- 0.37094 0.45197 0.47826 0.54263 0.64822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.57221885D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77785 0.09704 0.12511 Iteration 1 RMS(Cart)= 0.00099286 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56078 -0.00035 -0.00001 -0.00020 -0.00021 2.56058 R2 2.03297 0.00005 0.00004 0.00008 0.00012 2.03309 R3 2.68229 0.00011 0.00006 -0.00057 -0.00052 2.68178 R4 2.03031 0.00000 0.00002 -0.00004 -0.00002 2.03029 R5 2.02512 -0.00002 -0.00005 0.00003 -0.00002 2.02510 R6 4.17135 0.01333 0.00000 0.00000 0.00000 4.17135 R7 2.03229 -0.00005 -0.00002 -0.00010 -0.00012 2.03217 R8 2.03336 0.00000 0.00002 -0.00002 0.00000 2.03336 R9 3.85227 -0.02937 0.00000 0.00000 0.00000 3.85227 R10 2.56094 -0.00053 -0.00009 -0.00035 -0.00044 2.56050 R11 2.03296 0.00005 0.00007 0.00002 0.00009 2.03305 R12 2.68231 0.00001 0.00003 -0.00059 -0.00056 2.68174 R13 2.03041 -0.00005 -0.00005 -0.00007 -0.00011 2.03030 R14 2.02512 -0.00001 -0.00005 -0.00001 -0.00005 2.02506 R15 2.03227 -0.00004 -0.00001 -0.00010 -0.00011 2.03216 R16 2.03341 -0.00001 0.00000 -0.00003 -0.00002 2.03339 A1 2.07313 -0.00027 0.00005 0.00037 0.00042 2.07355 A2 2.11955 0.00095 -0.00003 -0.00042 -0.00045 2.11910 A3 2.05234 -0.00049 -0.00002 0.00021 0.00020 2.05254 A4 2.10809 -0.00001 0.00029 -0.00021 0.00008 2.10817 A5 2.10763 0.00004 0.00011 0.00039 0.00050 2.10813 A6 2.01167 -0.00002 0.00007 0.00008 0.00016 2.01182 A7 2.05357 -0.00058 -0.00022 0.00044 0.00022 2.05379 A8 2.06129 -0.00084 0.00025 -0.00027 -0.00002 2.06127 A9 1.77729 0.00441 -0.00032 0.00077 0.00045 1.77774 A10 1.98076 0.00047 -0.00001 0.00008 0.00007 1.98082 A11 1.72858 -0.00090 0.00011 -0.00005 0.00007 1.72864 A12 1.78365 -0.00216 0.00019 -0.00114 -0.00095 1.78271 A13 2.07336 -0.00027 0.00002 0.00013 0.00015 2.07351 A14 2.11972 0.00084 -0.00006 -0.00064 -0.00070 2.11902 A15 2.05222 -0.00040 0.00003 0.00031 0.00034 2.05257 A16 2.10849 -0.00008 -0.00009 -0.00032 -0.00041 2.10808 A17 2.10784 0.00005 0.00000 0.00016 0.00017 2.10801 A18 2.01173 0.00002 0.00003 -0.00003 0.00000 2.01173 A19 1.77728 0.00440 -0.00023 0.00061 0.00038 1.77766 A20 1.72878 -0.00097 -0.00005 -0.00019 -0.00024 1.72854 A21 1.78353 -0.00210 0.00027 -0.00092 -0.00065 1.78287 A22 2.05376 -0.00060 -0.00010 0.00001 -0.00010 2.05367 A23 2.06112 -0.00083 0.00014 0.00013 0.00027 2.06139 A24 1.98070 0.00048 -0.00002 0.00015 0.00013 1.98083 D1 -0.20583 0.00039 0.00123 0.00188 0.00312 -0.20272 D2 -2.97812 0.00033 -0.00032 0.00104 0.00071 -2.97740 D3 -3.04708 -0.00024 0.00124 0.00123 0.00247 -3.04461 D4 0.46382 -0.00030 -0.00032 0.00038 0.00007 0.46389 D5 -0.61226 -0.00008 0.00092 -0.00073 0.00019 -0.61207 D6 -3.09395 0.00122 0.00091 -0.00115 -0.00024 -3.09419 D7 1.25386 0.00132 0.00078 -0.00015 0.00062 1.25449 D8 2.82625 -0.00073 0.00091 -0.00140 -0.00049 2.82576 D9 0.34456 0.00057 0.00090 -0.00182 -0.00092 0.34364 D10 -1.59081 0.00067 0.00077 -0.00082 -0.00005 -1.59086 D11 -0.95952 -0.00033 -0.00113 0.00058 -0.00055 -0.96007 D12 1.15093 0.00007 -0.00133 0.00072 -0.00061 1.15032 D13 -3.09776 -0.00033 -0.00130 0.00055 -0.00074 -3.09850 D14 1.15066 0.00011 -0.00143 0.00127 -0.00015 1.15050 D15 -3.02207 0.00052 -0.00163 0.00141 -0.00022 -3.02229 D16 -0.98758 0.00011 -0.00159 0.00125 -0.00035 -0.98792 D17 -3.09800 -0.00030 -0.00135 0.00102 -0.00033 -3.09833 D18 -0.98754 0.00011 -0.00155 0.00116 -0.00040 -0.98794 D19 1.04695 -0.00030 -0.00152 0.00099 -0.00052 1.04643 D20 -0.20276 0.00025 -0.00017 -0.00079 -0.00096 -0.20373 D21 -2.97722 0.00026 0.00002 -0.00022 -0.00019 -2.97741 D22 -3.04505 -0.00033 -0.00013 -0.00011 -0.00023 -3.04529 D23 0.46367 -0.00032 0.00007 0.00047 0.00053 0.46421 D24 1.25560 0.00117 0.00031 -0.00205 -0.00174 1.25386 D25 -0.61083 -0.00014 0.00055 -0.00220 -0.00165 -0.61248 D26 -3.09244 0.00115 0.00054 -0.00271 -0.00217 -3.09461 D27 -1.59017 0.00058 0.00036 -0.00134 -0.00099 -1.59115 D28 2.82659 -0.00073 0.00060 -0.00150 -0.00090 2.82569 D29 0.34498 0.00056 0.00059 -0.00200 -0.00142 0.34356 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.198836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185884 0.810996 -0.011537 2 6 0 -1.974498 1.931255 -0.743900 3 1 0 -2.339284 0.906288 1.049064 4 1 0 -2.141242 2.904591 -0.320682 5 1 0 -1.967238 1.893217 -1.814836 6 6 0 -1.860154 -0.474883 -0.515876 7 1 0 -1.996160 -0.647664 -1.568536 8 1 0 -2.091341 -1.331543 0.092795 9 6 0 0.473257 0.720789 -1.211175 10 6 0 0.232561 1.960344 -0.719767 11 1 0 0.627152 0.603621 -2.269488 12 1 0 0.377517 2.831902 -1.331066 13 1 0 0.223339 2.139145 0.336788 14 6 0 0.177293 -0.444206 -0.456794 15 1 0 0.314713 -0.397384 0.608735 16 1 0 0.430587 -1.400378 -0.880349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354999 0.000000 3 H 1.075866 2.097224 0.000000 4 H 2.116768 1.074384 2.430770 0.000000 5 H 2.114449 1.071635 3.051945 1.812636 0.000000 6 C 1.419134 2.419622 2.141550 3.396757 2.703084 7 H 2.141945 2.707640 3.063385 3.767851 2.552954 8 H 2.147161 3.370396 2.446184 4.256559 3.748804 9 C 2.918612 2.770392 3.612959 3.521019 2.773988 10 C 2.769741 2.207382 3.294569 2.585694 2.458210 11 H 3.613104 3.295241 4.461406 4.093448 2.932683 12 H 3.520830 2.586098 4.093167 2.714831 2.571583 13 H 2.773025 2.457965 2.931606 2.570879 3.080356 14 C 2.712635 3.217988 3.228715 4.075362 3.450628 15 H 2.845683 3.534497 2.989507 4.218836 4.040774 16 H 3.534251 4.111305 4.088463 5.045819 4.179784 6 7 8 9 10 6 C 0.000000 7 H 1.075381 0.000000 8 H 1.076008 1.799102 0.000000 9 C 2.712541 2.845767 3.534058 0.000000 10 C 3.217353 3.534022 4.110632 1.354958 0.000000 11 H 3.228780 2.989785 4.088452 1.075843 2.097149 12 H 4.075112 4.218780 5.045484 2.116680 1.074389 13 H 3.449801 4.040141 4.178870 2.114327 1.071617 14 C 2.038535 2.449747 2.497222 1.419118 2.419518 15 H 2.449654 3.184852 2.632099 2.141849 2.707499 16 H 2.497374 2.632353 2.704047 2.147234 3.370379 11 12 13 14 15 11 H 0.000000 12 H 2.430676 0.000000 13 H 3.051815 1.812572 0.000000 14 C 2.141535 3.396663 2.702886 0.000000 15 H 3.063298 3.767633 2.552702 1.075374 0.000000 16 H 2.446294 4.256542 3.748679 1.076021 1.799109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429613 -0.013615 -0.292573 2 6 0 -1.075037 -1.200267 0.257112 3 1 0 -1.814703 -0.002064 -1.297093 4 1 0 -1.342801 -2.127198 -0.215540 5 1 0 -0.830866 -1.271412 1.298131 6 6 0 -0.985143 1.217685 0.255416 7 1 0 -0.883113 1.280875 1.324078 8 1 0 -1.334849 2.129312 -0.196730 9 6 0 1.429758 -0.017125 0.292472 10 6 0 1.071626 -1.202736 -0.257055 11 1 0 1.815088 -0.006676 1.296888 12 1 0 1.337642 -2.130387 0.215183 13 1 0 0.827035 -1.273098 -1.298010 14 6 0 0.988372 1.215349 -0.255325 15 1 0 0.886383 1.278782 -1.323971 16 1 0 1.340409 2.126114 0.196780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663625 3.8113055 2.3848327 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 229.2850638752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000053 -0.000105 0.001926 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.621806851 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016969 -0.000072107 -0.000064624 2 6 -0.014705543 -0.000156982 -0.000141829 3 1 0.000004385 0.000011410 -0.000005272 4 1 -0.000056834 0.000002163 -0.000015602 5 1 -0.000015226 -0.000000109 0.000019503 6 6 0.030809060 0.000484244 0.000945403 7 1 0.000007065 -0.000010710 0.000005894 8 1 -0.000003921 -0.000018106 -0.000004071 9 6 -0.000074305 -0.000088419 0.000032990 10 6 0.014806799 0.000303567 0.000157657 11 1 0.000011966 0.000005870 -0.000013178 12 1 0.000015126 0.000010873 0.000008568 13 1 0.000014706 0.000005613 -0.000005934 14 6 -0.030822429 -0.000450692 -0.000928734 15 1 -0.000006412 -0.000022680 0.000003369 16 1 -0.000001407 -0.000003936 0.000005862 ------------------------------------------------------------------- Cartesian Forces: Max 0.030822429 RMS 0.006977793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029377561 RMS 0.004000816 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 10 DE= -7.65D-07 DEPred=-1.20D-06 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-03 DXNew= 3.0000D-01 1.8897D-02 Trust test= 6.38D-01 RLast= 6.30D-03 DXMaxT set to 1.78D-01 ITU= 1 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00427 0.01872 0.02289 0.02482 0.03191 Eigenvalues --- 0.03491 0.04103 0.04633 0.04900 0.05933 Eigenvalues --- 0.06482 0.07435 0.07620 0.07827 0.08363 Eigenvalues --- 0.12552 0.15315 0.15645 0.15954 0.15979 Eigenvalues --- 0.16264 0.16544 0.20011 0.22869 0.30754 Eigenvalues --- 0.33453 0.36513 0.36563 0.36711 0.36742 Eigenvalues --- 0.36879 0.36934 0.36946 0.36966 0.37027 Eigenvalues --- 0.37083 0.44028 0.47951 0.55993 0.66705 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.50302622D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82533 0.24641 -0.02648 -0.04526 Iteration 1 RMS(Cart)= 0.00047834 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56058 -0.00022 0.00004 0.00007 0.00011 2.56069 R2 2.03309 0.00000 -0.00004 0.00003 0.00000 2.03309 R3 2.68178 0.00027 0.00007 -0.00017 -0.00009 2.68168 R4 2.03029 0.00000 0.00000 0.00002 0.00002 2.03031 R5 2.02510 -0.00002 0.00002 -0.00006 -0.00004 2.02505 R6 4.17135 0.01331 0.00000 0.00000 0.00000 4.17135 R7 2.03217 0.00000 0.00003 -0.00005 -0.00003 2.03215 R8 2.03336 0.00001 -0.00001 0.00004 0.00004 2.03340 R9 3.85227 -0.02938 0.00000 0.00000 0.00000 3.85227 R10 2.56050 -0.00013 0.00012 0.00003 0.00014 2.56064 R11 2.03305 0.00001 -0.00004 0.00009 0.00004 2.03309 R12 2.68174 0.00034 0.00009 -0.00017 -0.00008 2.68167 R13 2.03030 0.00001 0.00004 -0.00004 0.00000 2.03030 R14 2.02506 -0.00001 0.00003 -0.00003 -0.00001 2.02506 R15 2.03216 0.00000 0.00002 -0.00003 0.00000 2.03216 R16 2.03339 0.00000 0.00000 0.00000 0.00000 2.03339 A1 2.07355 -0.00033 -0.00009 -0.00013 -0.00022 2.07333 A2 2.11910 0.00101 0.00009 0.00026 0.00035 2.11945 A3 2.05254 -0.00049 -0.00003 -0.00004 -0.00007 2.05247 A4 2.10817 -0.00001 -0.00011 0.00002 -0.00010 2.10807 A5 2.10813 -0.00001 -0.00014 0.00001 -0.00013 2.10800 A6 2.01182 0.00000 -0.00006 -0.00011 -0.00016 2.01166 A7 2.05379 -0.00062 0.00004 0.00008 0.00012 2.05391 A8 2.06127 -0.00078 -0.00008 0.00014 0.00006 2.06133 A9 1.77774 0.00432 0.00002 -0.00001 0.00001 1.77775 A10 1.98082 0.00045 -0.00001 -0.00007 -0.00008 1.98075 A11 1.72864 -0.00089 -0.00005 -0.00014 -0.00019 1.72845 A12 1.78271 -0.00209 0.00009 -0.00009 0.00000 1.78271 A13 2.07351 -0.00034 -0.00004 -0.00015 -0.00019 2.07333 A14 2.11902 0.00106 0.00016 0.00021 0.00037 2.11938 A15 2.05257 -0.00052 -0.00007 0.00001 -0.00006 2.05251 A16 2.10808 0.00001 0.00011 -0.00018 -0.00007 2.10801 A17 2.10801 0.00000 -0.00003 -0.00003 -0.00006 2.10796 A18 2.01173 -0.00001 -0.00001 -0.00010 -0.00011 2.01162 A19 1.77766 0.00436 0.00002 0.00002 0.00004 1.77770 A20 1.72854 -0.00088 0.00005 -0.00016 -0.00011 1.72844 A21 1.78287 -0.00213 0.00002 -0.00013 -0.00011 1.78277 A22 2.05367 -0.00061 0.00005 0.00018 0.00023 2.05389 A23 2.06139 -0.00079 -0.00009 0.00004 -0.00005 2.06134 A24 1.98083 0.00045 -0.00002 -0.00005 -0.00007 1.98075 D1 -0.20272 0.00027 -0.00096 0.00000 -0.00096 -0.20368 D2 -2.97740 0.00033 0.00006 0.00025 0.00031 -2.97709 D3 -3.04461 -0.00037 -0.00083 -0.00035 -0.00117 -3.04579 D4 0.46389 -0.00031 0.00019 -0.00009 0.00010 0.46399 D5 -0.61207 -0.00006 -0.00034 0.00007 -0.00028 -0.61234 D6 -3.09419 0.00124 -0.00028 -0.00014 -0.00042 -3.09461 D7 1.25449 0.00129 -0.00037 -0.00008 -0.00045 1.25403 D8 2.82576 -0.00071 -0.00021 -0.00026 -0.00046 2.82530 D9 0.34364 0.00059 -0.00014 -0.00046 -0.00060 0.34304 D10 -1.59086 0.00063 -0.00024 -0.00040 -0.00064 -1.59150 D11 -0.96007 -0.00026 0.00050 0.00012 0.00063 -0.95944 D12 1.15032 0.00014 0.00058 0.00027 0.00085 1.15116 D13 -3.09850 -0.00027 0.00058 0.00012 0.00071 -3.09779 D14 1.15050 0.00012 0.00054 0.00016 0.00070 1.15120 D15 -3.02229 0.00052 0.00061 0.00030 0.00092 -3.02138 D16 -0.98792 0.00011 0.00062 0.00016 0.00078 -0.98715 D17 -3.09833 -0.00028 0.00054 0.00001 0.00055 -3.09778 D18 -0.98794 0.00012 0.00062 0.00015 0.00077 -0.98717 D19 1.04643 -0.00029 0.00062 0.00001 0.00063 1.04706 D20 -0.20373 0.00032 0.00021 -0.00053 -0.00032 -0.20405 D21 -2.97741 0.00034 -0.00002 0.00048 0.00046 -2.97695 D22 -3.04529 -0.00034 0.00004 -0.00081 -0.00078 -3.04607 D23 0.46421 -0.00032 -0.00019 0.00020 0.00001 0.46422 D24 1.25386 0.00134 0.00019 -0.00010 0.00010 1.25396 D25 -0.61248 -0.00004 0.00010 0.00001 0.00011 -0.61237 D26 -3.09461 0.00127 0.00020 -0.00022 -0.00003 -3.09464 D27 -1.59115 0.00066 0.00002 -0.00035 -0.00033 -1.59149 D28 2.82569 -0.00072 -0.00007 -0.00025 -0.00032 2.82537 D29 0.34356 0.00059 0.00002 -0.00048 -0.00046 0.34310 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.653932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185865 0.810978 -0.011694 2 6 0 -1.974354 1.931337 -0.743982 3 1 0 -2.339626 0.906452 1.048838 4 1 0 -2.142241 2.904582 -0.320977 5 1 0 -1.967022 1.893250 -1.814892 6 6 0 -1.860205 -0.475026 -0.515618 7 1 0 -1.996221 -0.648264 -1.568187 8 1 0 -2.091243 -1.331533 0.093359 9 6 0 0.473049 0.720895 -1.211085 10 6 0 0.232700 1.960588 -0.719647 11 1 0 0.627040 0.603899 -2.269427 12 1 0 0.378356 2.832087 -1.330862 13 1 0 0.223813 2.139386 0.336908 14 6 0 0.177254 -0.444270 -0.456979 15 1 0 0.314797 -0.397960 0.608555 16 1 0 0.430386 -1.400309 -0.880933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355059 0.000000 3 H 1.075865 2.097144 0.000000 4 H 2.116775 1.074395 2.430612 0.000000 5 H 2.114409 1.071612 3.051811 1.812533 0.000000 6 C 1.419085 2.419868 2.141459 3.396937 2.703378 7 H 2.141967 2.708160 3.063313 3.768231 2.553626 8 H 2.147171 3.370626 2.446060 4.256635 3.749143 9 C 2.918300 2.770042 3.612869 3.521438 2.773616 10 C 2.769884 2.207382 3.294784 2.586583 2.458226 11 H 3.612848 3.294893 4.461337 4.093717 2.932266 12 H 3.521407 2.586701 4.093710 2.716346 2.572255 13 H 2.773579 2.458362 2.932267 2.572266 3.080679 14 C 2.712611 3.217964 3.229028 4.075950 3.450485 15 H 2.845971 3.534854 2.990201 4.219935 4.040970 16 H 3.534138 4.111130 4.088781 5.046191 4.179399 6 7 8 9 10 6 C 0.000000 7 H 1.075367 0.000000 8 H 1.076027 1.799061 0.000000 9 C 2.712559 2.845947 3.534066 0.000000 10 C 3.217778 3.534716 4.110930 1.355034 0.000000 11 H 3.228980 2.990175 4.088730 1.075867 2.097123 12 H 4.075877 4.219926 5.046092 2.116706 1.074388 13 H 3.450375 4.040908 4.179244 2.114360 1.071614 14 C 2.038535 2.449570 2.497235 1.419077 2.419796 15 H 2.449559 3.184598 2.631732 2.141955 2.708064 16 H 2.497280 2.631789 2.704180 2.147167 3.370566 11 12 13 14 15 11 H 0.000000 12 H 2.430549 0.000000 13 H 3.051769 1.812505 0.000000 14 C 2.141480 3.396856 2.703277 0.000000 15 H 3.063331 3.768101 2.553468 1.075372 0.000000 16 H 2.446107 4.256561 3.749033 1.076022 1.799066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429538 -0.014951 -0.292450 2 6 0 -1.073749 -1.201342 0.257164 3 1 0 -1.814953 -0.003983 -1.296850 4 1 0 -1.341692 -2.128484 -0.215002 5 1 0 -0.829471 -1.272178 1.298155 6 6 0 -0.986405 1.216949 0.255142 7 1 0 -0.884485 1.280727 1.323767 8 1 0 -1.336887 2.128112 -0.197381 9 6 0 1.429544 -0.015842 0.292462 10 6 0 1.072877 -1.201935 -0.257163 11 1 0 1.814937 -0.005176 1.296877 12 1 0 1.340423 -2.129247 0.214877 13 1 0 0.828705 -1.272550 -1.298196 14 6 0 0.987232 1.216344 -0.255132 15 1 0 0.885334 1.280162 -1.323761 16 1 0 1.338326 2.127278 0.197367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657286 3.8114943 2.3846395 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 229.2799481021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfchairc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000012 -0.000473 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.621806999 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008461 -0.000037089 -0.000006979 2 6 -0.014753886 -0.000208212 -0.000168348 3 1 0.000004152 0.000004325 0.000002946 4 1 0.000006840 -0.000001865 0.000002365 5 1 -0.000003016 0.000001568 -0.000004369 6 6 0.030801675 0.000501265 0.000908300 7 1 0.000004184 -0.000001937 -0.000005115 8 1 -0.000004240 0.000003094 -0.000002966 9 6 -0.000003955 -0.000054260 0.000004508 10 6 0.014800882 0.000219420 0.000182874 11 1 -0.000000569 -0.000000473 -0.000001400 12 1 -0.000023464 0.000007330 -0.000006736 13 1 -0.000011280 0.000003503 0.000004396 14 6 -0.030806650 -0.000433491 -0.000912407 15 1 -0.000003284 -0.000002181 0.000001657 16 1 0.000001072 -0.000000998 0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.030806650 RMS 0.006977332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029316775 RMS 0.003991121 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 10 11 DE= -1.48D-07 DEPred=-1.65D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 3.27D-03 DXMaxT set to 1.78D-01 ITU= 0 1 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00420 0.01850 0.02290 0.02808 0.03132 Eigenvalues --- 0.03682 0.04251 0.04811 0.04928 0.06002 Eigenvalues --- 0.06482 0.07210 0.07638 0.07828 0.08445 Eigenvalues --- 0.12555 0.15298 0.15632 0.15957 0.15995 Eigenvalues --- 0.16266 0.16524 0.20174 0.22865 0.31072 Eigenvalues --- 0.33457 0.36443 0.36568 0.36710 0.36752 Eigenvalues --- 0.36878 0.36922 0.36951 0.36961 0.37020 Eigenvalues --- 0.37144 0.42419 0.47970 0.56080 0.65822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.47720466D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72109 0.23131 0.08040 -0.01070 -0.02210 Iteration 1 RMS(Cart)= 0.00010860 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56069 -0.00025 -0.00002 0.00001 -0.00001 2.56068 R2 2.03309 0.00000 -0.00001 0.00002 0.00001 2.03310 R3 2.68168 0.00027 0.00004 -0.00013 -0.00009 2.68159 R4 2.03031 0.00000 -0.00001 0.00001 0.00000 2.03031 R5 2.02505 0.00000 0.00002 -0.00002 0.00000 2.02506 R6 4.17135 0.01326 0.00000 0.00000 0.00000 4.17135 R7 2.03215 0.00000 0.00002 -0.00001 0.00000 2.03215 R8 2.03340 0.00000 -0.00001 0.00001 0.00000 2.03339 R9 3.85227 -0.02932 0.00000 0.00000 0.00000 3.85227 R10 2.56064 -0.00021 0.00000 0.00005 0.00006 2.56070 R11 2.03309 0.00000 -0.00003 0.00004 0.00001 2.03310 R12 2.68167 0.00029 0.00005 -0.00011 -0.00006 2.68160 R13 2.03030 0.00001 0.00001 0.00000 0.00001 2.03031 R14 2.02506 0.00001 0.00001 -0.00001 0.00001 2.02506 R15 2.03216 0.00000 0.00001 -0.00001 0.00000 2.03216 R16 2.03339 0.00000 0.00000 0.00000 0.00000 2.03339 A1 2.07333 -0.00028 0.00003 -0.00005 -0.00002 2.07331 A2 2.11945 0.00094 -0.00007 0.00003 -0.00005 2.11940 A3 2.05247 -0.00047 0.00001 0.00002 0.00003 2.05250 A4 2.10807 0.00000 -0.00002 0.00000 -0.00002 2.10805 A5 2.10800 0.00000 -0.00002 0.00003 0.00001 2.10801 A6 2.01166 0.00000 0.00002 -0.00003 -0.00001 2.01165 A7 2.05391 -0.00062 -0.00001 0.00002 0.00002 2.05393 A8 2.06133 -0.00079 -0.00005 0.00007 0.00002 2.06135 A9 1.77775 0.00434 0.00002 -0.00001 0.00000 1.77775 A10 1.98075 0.00046 0.00002 -0.00003 -0.00001 1.98074 A11 1.72845 -0.00089 0.00003 -0.00010 -0.00006 1.72839 A12 1.78271 -0.00210 0.00001 0.00000 0.00001 1.78272 A13 2.07333 -0.00029 0.00004 -0.00006 -0.00002 2.07331 A14 2.11938 0.00096 -0.00005 0.00007 0.00002 2.11941 A15 2.05251 -0.00048 -0.00001 -0.00001 -0.00001 2.05249 A16 2.10801 0.00001 0.00006 0.00003 0.00009 2.10809 A17 2.10796 0.00001 0.00001 0.00008 0.00009 2.10805 A18 2.01162 0.00000 0.00003 0.00002 0.00005 2.01166 A19 1.77770 0.00436 0.00002 0.00004 0.00005 1.77776 A20 1.72844 -0.00089 0.00004 -0.00008 -0.00004 1.72840 A21 1.78277 -0.00211 0.00002 -0.00007 -0.00005 1.78272 A22 2.05389 -0.00062 -0.00004 0.00008 0.00003 2.05393 A23 2.06134 -0.00079 -0.00002 0.00002 0.00000 2.06135 A24 1.98075 0.00046 0.00002 -0.00003 -0.00002 1.98074 D1 -0.20368 0.00032 -0.00007 0.00001 -0.00006 -0.20374 D2 -2.97709 0.00032 -0.00001 0.00004 0.00002 -2.97706 D3 -3.04579 -0.00031 0.00003 0.00003 0.00006 -3.04573 D4 0.46399 -0.00031 0.00009 0.00005 0.00014 0.46413 D5 -0.61234 -0.00006 -0.00008 0.00003 -0.00004 -0.61239 D6 -3.09461 0.00124 -0.00003 -0.00006 -0.00009 -3.09469 D7 1.25403 0.00130 -0.00003 -0.00008 -0.00011 1.25392 D8 2.82530 -0.00070 0.00002 0.00006 0.00008 2.82538 D9 0.34304 0.00060 0.00007 -0.00003 0.00004 0.34308 D10 -1.59150 0.00066 0.00007 -0.00006 0.00001 -1.59149 D11 -0.95944 -0.00026 0.00005 -0.00002 0.00003 -0.95942 D12 1.15116 0.00012 0.00002 0.00004 0.00006 1.15123 D13 -3.09779 -0.00027 0.00006 -0.00004 0.00002 -3.09777 D14 1.15120 0.00012 0.00006 -0.00004 0.00003 1.15123 D15 -3.02138 0.00051 0.00003 0.00003 0.00006 -3.02131 D16 -0.98715 0.00011 0.00007 -0.00005 0.00002 -0.98713 D17 -3.09778 -0.00027 0.00010 -0.00010 0.00000 -3.09778 D18 -0.98717 0.00012 0.00007 -0.00003 0.00004 -0.98713 D19 1.04706 -0.00028 0.00010 -0.00011 -0.00001 1.04705 D20 -0.20405 0.00034 0.00015 0.00037 0.00051 -0.20353 D21 -2.97695 0.00030 -0.00016 -0.00006 -0.00022 -2.97717 D22 -3.04607 -0.00029 0.00021 0.00033 0.00055 -3.04552 D23 0.46422 -0.00032 -0.00009 -0.00010 -0.00019 0.46402 D24 1.25396 0.00131 0.00000 0.00003 0.00003 1.25399 D25 -0.61237 -0.00006 -0.00004 0.00008 0.00003 -0.61233 D26 -3.09464 0.00125 0.00003 -0.00001 0.00001 -3.09463 D27 -1.59149 0.00066 0.00006 0.00000 0.00006 -1.59142 D28 2.82537 -0.00071 0.00002 0.00005 0.00006 2.82544 D29 0.34310 0.00060 0.00008 -0.00004 0.00004 0.34314 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-2.396745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4191 -DE/DX = 0.0003 ! ! R4 R(2,4) 1.0744 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0716 -DE/DX = 0.0 ! ! R6 R(2,10) 2.2074 -DE/DX = 0.0133 ! ! R7 R(6,7) 1.0754 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0385 -DE/DX = -0.0293 ! ! R10 R(9,10) 1.355 -DE/DX = -0.0002 ! ! R11 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4191 -DE/DX = 0.0003 ! ! R13 R(10,12) 1.0744 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0716 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0754 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7929 -DE/DX = -0.0003 ! ! A2 A(2,1,6) 121.4355 -DE/DX = 0.0009 ! ! A3 A(3,1,6) 117.5977 -DE/DX = -0.0005 ! ! A4 A(1,2,4) 120.7838 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7797 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.2596 -DE/DX = 0.0 ! ! A7 A(1,6,7) 117.6804 -DE/DX = -0.0006 ! ! A8 A(1,6,8) 118.1056 -DE/DX = -0.0008 ! ! A9 A(1,6,14) 101.8575 -DE/DX = 0.0043 ! ! A10 A(7,6,8) 113.4884 -DE/DX = 0.0005 ! ! A11 A(7,6,14) 99.033 -DE/DX = -0.0009 ! ! A12 A(8,6,14) 102.1417 -DE/DX = -0.0021 ! ! A13 A(10,9,11) 118.7929 -DE/DX = -0.0003 ! ! A14 A(10,9,14) 121.4317 -DE/DX = 0.001 ! ! A15 A(11,9,14) 117.6 -DE/DX = -0.0005 ! ! A16 A(9,10,12) 120.7799 -DE/DX = 0.0 ! ! A17 A(9,10,13) 120.777 -DE/DX = 0.0 ! ! A18 A(12,10,13) 115.2573 -DE/DX = 0.0 ! ! A19 A(6,14,9) 101.8549 -DE/DX = 0.0044 ! ! A20 A(6,14,15) 99.0321 -DE/DX = -0.0009 ! ! A21 A(6,14,16) 102.1449 -DE/DX = -0.0021 ! ! A22 A(9,14,15) 117.6795 -DE/DX = -0.0006 ! ! A23 A(9,14,16) 118.1062 -DE/DX = -0.0008 ! ! A24 A(15,14,16) 113.4888 -DE/DX = 0.0005 ! ! D1 D(3,1,2,4) -11.6699 -DE/DX = 0.0003 ! ! D2 D(3,1,2,5) -170.5745 -DE/DX = 0.0003 ! ! D3 D(6,1,2,4) -174.5107 -DE/DX = -0.0003 ! ! D4 D(6,1,2,5) 26.5847 -DE/DX = -0.0003 ! ! D5 D(2,1,6,7) -35.0848 -DE/DX = -0.0001 ! ! D6 D(2,1,6,8) -177.3078 -DE/DX = 0.0012 ! ! D7 D(2,1,6,14) 71.8509 -DE/DX = 0.0013 ! ! D8 D(3,1,6,7) 161.8778 -DE/DX = -0.0007 ! ! D9 D(3,1,6,8) 19.6548 -DE/DX = 0.0006 ! ! D10 D(3,1,6,14) -91.1865 -DE/DX = 0.0007 ! ! D11 D(1,6,14,9) -54.9721 -DE/DX = -0.0003 ! ! D12 D(1,6,14,15) 65.9569 -DE/DX = 0.0001 ! ! D13 D(1,6,14,16) -177.4904 -DE/DX = -0.0003 ! ! D14 D(7,6,14,9) 65.9589 -DE/DX = 0.0001 ! ! D15 D(7,6,14,15) -173.1121 -DE/DX = 0.0005 ! ! D16 D(7,6,14,16) -56.5594 -DE/DX = 0.0001 ! ! D17 D(8,6,14,9) -177.4895 -DE/DX = -0.0003 ! ! D18 D(8,6,14,15) -56.5605 -DE/DX = 0.0001 ! ! D19 D(8,6,14,16) 59.9923 -DE/DX = -0.0003 ! ! D20 D(11,9,10,12) -11.6911 -DE/DX = 0.0003 ! ! D21 D(11,9,10,13) -170.5668 -DE/DX = 0.0003 ! ! D22 D(14,9,10,12) -174.5267 -DE/DX = -0.0003 ! ! D23 D(14,9,10,13) 26.5976 -DE/DX = -0.0003 ! ! D24 D(10,9,14,6) 71.8465 -DE/DX = 0.0013 ! ! D25 D(10,9,14,15) -35.0861 -DE/DX = -0.0001 ! ! D26 D(10,9,14,16) -177.3097 -DE/DX = 0.0012 ! ! D27 D(11,9,14,6) -91.1854 -DE/DX = 0.0007 ! ! D28 D(11,9,14,15) 161.8819 -DE/DX = -0.0007 ! ! D29 D(11,9,14,16) 19.6583 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185865 0.810978 -0.011694 2 6 0 -1.974354 1.931337 -0.743982 3 1 0 -2.339626 0.906452 1.048838 4 1 0 -2.142241 2.904582 -0.320977 5 1 0 -1.967022 1.893250 -1.814892 6 6 0 -1.860205 -0.475026 -0.515618 7 1 0 -1.996221 -0.648264 -1.568187 8 1 0 -2.091243 -1.331533 0.093359 9 6 0 0.473049 0.720895 -1.211085 10 6 0 0.232700 1.960588 -0.719647 11 1 0 0.627040 0.603899 -2.269427 12 1 0 0.378356 2.832087 -1.330862 13 1 0 0.223813 2.139386 0.336908 14 6 0 0.177254 -0.444270 -0.456979 15 1 0 0.314797 -0.397960 0.608555 16 1 0 0.430386 -1.400309 -0.880933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355059 0.000000 3 H 1.075865 2.097144 0.000000 4 H 2.116775 1.074395 2.430612 0.000000 5 H 2.114409 1.071612 3.051811 1.812533 0.000000 6 C 1.419085 2.419868 2.141459 3.396937 2.703378 7 H 2.141967 2.708160 3.063313 3.768231 2.553626 8 H 2.147171 3.370626 2.446060 4.256635 3.749143 9 C 2.918300 2.770042 3.612869 3.521438 2.773616 10 C 2.769884 2.207382 3.294784 2.586583 2.458226 11 H 3.612848 3.294893 4.461337 4.093717 2.932266 12 H 3.521407 2.586701 4.093710 2.716346 2.572255 13 H 2.773579 2.458362 2.932267 2.572266 3.080679 14 C 2.712611 3.217964 3.229028 4.075950 3.450485 15 H 2.845971 3.534854 2.990201 4.219935 4.040970 16 H 3.534138 4.111130 4.088781 5.046191 4.179399 6 7 8 9 10 6 C 0.000000 7 H 1.075367 0.000000 8 H 1.076027 1.799061 0.000000 9 C 2.712559 2.845947 3.534066 0.000000 10 C 3.217778 3.534716 4.110930 1.355034 0.000000 11 H 3.228980 2.990175 4.088730 1.075867 2.097123 12 H 4.075877 4.219926 5.046092 2.116706 1.074388 13 H 3.450375 4.040908 4.179244 2.114360 1.071614 14 C 2.038535 2.449570 2.497235 1.419077 2.419796 15 H 2.449559 3.184598 2.631732 2.141955 2.708064 16 H 2.497280 2.631789 2.704180 2.147167 3.370566 11 12 13 14 15 11 H 0.000000 12 H 2.430549 0.000000 13 H 3.051769 1.812505 0.000000 14 C 2.141480 3.396856 2.703277 0.000000 15 H 3.063331 3.768101 2.553468 1.075372 0.000000 16 H 2.446107 4.256561 3.749033 1.076022 1.799066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429538 -0.014951 -0.292450 2 6 0 -1.073749 -1.201342 0.257164 3 1 0 -1.814953 -0.003983 -1.296850 4 1 0 -1.341692 -2.128484 -0.215002 5 1 0 -0.829471 -1.272178 1.298155 6 6 0 -0.986405 1.216949 0.255142 7 1 0 -0.884485 1.280727 1.323767 8 1 0 -1.336887 2.128112 -0.197381 9 6 0 1.429544 -0.015842 0.292462 10 6 0 1.072877 -1.201935 -0.257163 11 1 0 1.814937 -0.005176 1.296877 12 1 0 1.340423 -2.129247 0.214877 13 1 0 0.828705 -1.272550 -1.298196 14 6 0 0.987232 1.216344 -0.255132 15 1 0 0.885334 1.280162 -1.323761 16 1 0 1.338326 2.127278 0.197367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657286 3.8114943 2.3846395 ********************************************************************** 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 -- -11.17485 -11.17443 -11.16458 -11.16386 -11.15232 Alpha occ. eigenvalues -- -11.15231 -1.09330 -1.03650 -0.94640 -0.87569 Alpha occ. eigenvalues -- -0.76038 -0.74712 -0.65343 -0.63421 -0.60396 Alpha occ. eigenvalues -- -0.57598 -0.52917 -0.51322 -0.50000 -0.49978 Alpha occ. eigenvalues -- -0.47872 -0.32063 -0.29713 Alpha virt. eigenvalues -- 0.16115 0.18140 0.28156 0.28816 0.31169 Alpha virt. eigenvalues -- 0.32718 0.32924 0.33057 0.37716 0.38060 Alpha virt. eigenvalues -- 0.38597 0.38801 0.41589 0.53195 0.53771 Alpha virt. eigenvalues -- 0.57980 0.58242 0.87544 0.87660 0.89558 Alpha virt. eigenvalues -- 0.93658 0.97966 0.99254 1.06513 1.06758 Alpha virt. eigenvalues -- 1.07025 1.08439 1.12850 1.13551 1.19075 Alpha virt. eigenvalues -- 1.25034 1.29180 1.30096 1.32180 1.33721 Alpha virt. eigenvalues -- 1.34655 1.38250 1.40412 1.41405 1.43638 Alpha virt. eigenvalues -- 1.46007 1.49813 1.61004 1.65164 1.65342 Alpha virt. eigenvalues -- 1.76467 1.90745 1.98081 2.26476 2.26972 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287707 0.489145 0.406430 -0.047226 -0.051780 0.385233 2 C 0.489145 5.329672 -0.042751 0.390911 0.401143 -0.107386 3 H 0.406430 -0.042751 0.465390 -0.002247 0.002257 -0.039856 4 H -0.047226 0.390911 -0.002247 0.468107 -0.023590 0.003047 5 H -0.051780 0.401143 0.002257 -0.023590 0.464684 0.000084 6 C 0.385233 -0.107386 -0.039856 0.003047 0.000084 5.326468 7 H -0.050179 0.000831 0.002166 -0.000025 0.001804 0.392531 8 H -0.043852 0.003285 -0.002222 -0.000059 -0.000020 0.386370 9 C -0.040445 -0.037711 0.000019 0.000607 -0.005467 -0.050129 10 C -0.037724 0.021088 -0.000012 -0.003986 -0.012612 -0.015908 11 H 0.000019 -0.000012 0.000004 -0.000009 0.000335 0.000423 12 H 0.000607 -0.003987 -0.000009 -0.000171 -0.000422 0.000103 13 H -0.005469 -0.012611 0.000335 -0.000422 0.000651 0.000358 14 C -0.050117 -0.015902 0.000423 0.000103 0.000358 0.173688 15 H -0.003560 0.000369 0.000286 -0.000006 0.000002 -0.018136 16 H 0.000922 0.000160 -0.000013 0.000000 -0.000008 -0.012750 7 8 9 10 11 12 1 C -0.050179 -0.043852 -0.040445 -0.037724 0.000019 0.000607 2 C 0.000831 0.003285 -0.037711 0.021088 -0.000012 -0.003987 3 H 0.002166 -0.002222 0.000019 -0.000012 0.000004 -0.000009 4 H -0.000025 -0.000059 0.000607 -0.003986 -0.000009 -0.000171 5 H 0.001804 -0.000020 -0.005467 -0.012612 0.000335 -0.000422 6 C 0.392531 0.386370 -0.050129 -0.015908 0.000423 0.000103 7 H 0.479386 -0.024127 -0.003560 0.000369 0.000286 -0.000006 8 H -0.024127 0.477979 0.000922 0.000160 -0.000013 0.000000 9 C -0.003560 0.000922 5.287717 0.489140 0.406432 -0.047231 10 C 0.000369 0.000160 0.489140 5.329713 -0.042754 0.390915 11 H 0.000286 -0.000013 0.406432 -0.042754 0.465395 -0.002248 12 H -0.000006 0.000000 -0.047231 0.390915 -0.002248 0.468124 13 H 0.000002 -0.000008 -0.051786 0.401146 0.002258 -0.023594 14 C -0.018134 -0.012753 0.385235 -0.107410 -0.039854 0.003048 15 H 0.000769 -0.000266 -0.050180 0.000830 0.002166 -0.000025 16 H -0.000266 -0.000002 -0.043852 0.003286 -0.002221 -0.000059 13 14 15 16 1 C -0.005469 -0.050117 -0.003560 0.000922 2 C -0.012611 -0.015902 0.000369 0.000160 3 H 0.000335 0.000423 0.000286 -0.000013 4 H -0.000422 0.000103 -0.000006 0.000000 5 H 0.000651 0.000358 0.000002 -0.000008 6 C 0.000358 0.173688 -0.018136 -0.012750 7 H 0.000002 -0.018134 0.000769 -0.000266 8 H -0.000008 -0.012753 -0.000266 -0.000002 9 C -0.051786 0.385235 -0.050180 -0.043852 10 C 0.401146 -0.107410 0.000830 0.003286 11 H 0.002258 -0.039854 0.002166 -0.002221 12 H -0.023594 0.003048 -0.000025 -0.000059 13 H 0.464707 0.000081 0.001805 -0.000020 14 C 0.000081 5.326465 0.392531 0.386370 15 H 0.001805 0.392531 0.479389 -0.024127 16 H -0.000020 0.386370 -0.024127 0.477975 Mulliken charges: 1 1 C -0.239710 2 C -0.416244 3 H 0.209800 4 H 0.214965 5 H 0.222581 6 C -0.424139 7 H 0.218154 8 H 0.214606 9 C -0.239711 10 C -0.416242 11 H 0.209794 12 H 0.214953 13 H 0.222566 14 C -0.424133 15 H 0.218154 16 H 0.214604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029910 2 C 0.021303 6 C 0.008621 9 C -0.029917 10 C 0.021278 14 C 0.008626 Electronic spatial extent (au): = 584.7466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0516 Z= -0.0001 Tot= 0.0516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0658 YY= -35.7253 ZZ= -36.7841 XY= 0.0027 XZ= 2.0172 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2074 YY= 3.1331 ZZ= 2.0743 XY= 0.0027 XZ= 2.0172 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -1.5368 ZZZ= 0.0000 XYY= -0.0008 XXY= 1.2544 XXZ= -0.0007 XZZ= 0.0002 YZZ= -0.1696 YYZ= -0.0001 XYZ= -0.2964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.6094 YYYY= -309.3347 ZZZZ= -86.8910 XXXY= 0.0188 XXXZ= 13.7839 YYYX= 0.0058 YYYZ= -0.0031 ZZZX= 2.7958 ZZZY= -0.0011 XXYY= -114.5549 XXZZ= -76.5782 YYZZ= -69.0121 XXYZ= -0.0014 YYXZ= 4.1026 ZZXY= 0.0003 N-N= 2.292799481021D+02 E-N=-9.968654929777D+02 KE= 2.311579317295D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RHF|3-21G|C6H10|PTF11|10-Feb-2014| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-2.1858648731,0.8109782525,-0.0116943546|C,-1.9743537194,1.9313 365482,-0.7439815269|H,-2.3396257392,0.9064523334,1.0488377029|H,-2.14 22414633,2.9045818849,-0.3209772794|H,-1.9670224795,1.8932497518,-1.81 48915768|C,-1.860204806,-0.4750264987,-0.5156176078|H,-1.9962214432,-0 .6482637625,-1.5681873497|H,-2.0912429265,-1.3315326218,0.0933589424|C ,0.4730485957,0.7208947173,-1.2110849436|C,0.2327003262,1.960587611,-0 .7196472122|H,0.6270395421,0.6038989707,-2.2694272832|H,0.3783557556,2 .8320865773,-1.3308623538|H,0.2238134091,2.1393861369,0.3369077269|C,0 .1772540678,-0.4442703196,-0.4569787919|H,0.3147973723,-0.3979603749,0 .6085549635|H,0.4303859713,-1.4003087863,-0.8809331358||Version=EM64W- G09RevD.01|State=1-A|HF=-231.621807|RMSD=4.065e-009|RMSF=6.977e-003|Di pole=-0.0002079,0.0202047,-0.0020428|Quadrupole=-4.2526786,2.3237941,1 .9288845,-0.0982001,-0.1772236,-0.0430478|PG=C01 [X(C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 20:26:52 2014.