Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transitio n_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backu p_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk Default route: MaxDisk=10GB -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------- normalOPTafter -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51895 -0.07711 -0.27789 H -1.61472 -0.10979 -1.35049 C -2.06635 -1.02315 0.45476 H -2.61337 -1.83488 0.01442 H -1.98748 -1.02807 1.52681 C -0.73092 1.08952 0.26224 H -1.20702 2.01751 -0.04304 H -0.72627 1.06608 1.34686 C 1.51899 -0.07623 0.27789 H 1.61478 -0.10885 1.35049 C 2.06693 -1.02197 -0.45474 H 2.61442 -1.83339 -0.01439 H 1.98807 -1.02695 -1.52679 C 0.73029 1.08993 -0.26226 H 1.20587 2.0182 0.04301 H 0.72566 1.06647 -1.34688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7053 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2485 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0447 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8253 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3001 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3342 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.0985 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7815 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5274 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.4943 estimate D2E/DX2 ! ! A12 A(8,6,14) 109.4958 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7053 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2486 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0447 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8253 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8743 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7815 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.4942 estimate D2E/DX2 ! ! A21 A(6,14,16) 109.4958 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3342 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0986 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5274 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1322 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6331 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.6649 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.1004 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 59.4408 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 177.3613 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -60.7061 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -121.0079 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -3.0874 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 118.8452 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -67.1845 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 172.178 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 55.094 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 172.1779 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 51.5404 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.5436 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 55.0939 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.5436 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 177.3724 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1322 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6332 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.6649 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.1005 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -60.7061 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 59.4408 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 177.3613 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 118.8452 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -121.008 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -3.0875 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518946 -0.077108 -0.277889 2 1 0 -1.614716 -0.109793 -1.350486 3 6 0 -2.066347 -1.023146 0.454755 4 1 0 -2.613365 -1.834884 0.014416 5 1 0 -1.987483 -1.028065 1.526805 6 6 0 -0.730916 1.089515 0.262240 7 1 0 -1.207024 2.017509 -0.043037 8 1 0 -0.726273 1.066075 1.346864 9 6 0 1.518990 -0.076233 0.277890 10 1 0 1.614779 -0.108848 1.350487 11 6 0 2.066933 -1.021967 -0.454740 12 1 0 2.614416 -1.833385 -0.014390 13 1 0 1.988073 -1.026947 -1.526790 14 6 0 0.730291 1.089930 -0.262256 15 1 0 1.205867 2.018201 0.043009 16 1 0 0.725661 1.066473 -1.346879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315828 2.072940 0.000000 4 H 2.091165 2.415822 1.073334 0.000000 5 H 2.093028 3.043186 1.074958 1.824830 0.000000 6 C 1.507893 2.195524 2.506746 3.486709 2.768073 7 H 2.130697 2.530030 3.198721 4.101467 3.514120 8 H 2.138930 3.073710 2.637518 3.708382 2.451214 9 C 3.088357 3.531692 3.712488 4.498736 3.842021 10 H 3.531692 4.210094 3.897302 4.758307 3.721873 11 C 3.712487 3.897302 4.232161 4.773482 4.512743 12 H 4.498736 4.758306 4.773482 5.227861 4.919481 13 H 3.842022 3.721874 4.512744 4.919483 5.012932 14 C 2.534026 2.850024 3.577762 4.450968 3.882388 15 H 3.452231 3.798141 4.486280 5.425276 4.656057 16 H 2.736563 2.619347 3.925264 4.628184 4.472840 6 7 8 9 10 6 C 0.000000 7 H 1.086759 0.000000 8 H 1.084887 1.751620 0.000000 9 C 2.534027 3.452231 2.736563 0.000000 10 H 2.850025 3.798141 2.619348 1.077360 0.000000 11 C 3.577761 4.486280 3.925264 1.315827 2.072939 12 H 4.450968 5.425275 4.628184 2.091164 2.415821 13 H 3.882389 4.656058 4.472841 2.093028 3.043185 14 C 1.552489 2.159085 2.170579 1.507893 2.195524 15 H 2.159085 2.414425 2.517885 2.130697 2.530029 16 H 2.170579 2.517885 3.060125 2.138930 3.073710 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824829 0.000000 14 C 2.506745 3.486708 2.768073 0.000000 15 H 3.198720 4.101466 3.514120 1.086760 0.000000 16 H 2.637519 3.708382 2.451216 1.084887 1.751620 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 1.475117 -0.079111 0.456636 2 1 0 1.442603 -0.111761 1.533010 3 6 0 2.106065 -1.024997 -0.205638 4 1 0 2.597039 -1.836575 0.296689 5 1 0 2.155311 -1.029947 -1.279456 6 6 0 0.756615 1.087282 -0.173461 7 1 0 1.192757 2.015415 0.186254 8 1 0 0.881056 1.063833 -1.250933 9 6 0 -1.475117 -0.079112 -0.456636 10 1 0 -1.442603 -0.111762 -1.533010 11 6 0 -2.106065 -1.024997 0.205638 12 1 0 -2.597038 -1.836576 -0.296688 13 1 0 -2.155311 -1.029947 1.279456 14 6 0 -0.756615 1.087281 0.173461 15 1 0 -1.192758 2.015414 -0.186256 16 1 0 -0.881055 1.063834 1.250932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5330568 2.2746425 1.8233096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2344442728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-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=4722989. 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) = -231.691579153 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89773 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18225 2.27655 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267892 0.398271 0.548313 -0.051179 -0.054759 0.268841 2 H 0.398271 0.462421 -0.040425 -0.002170 0.002328 -0.041344 3 C 0.548313 -0.040425 5.185865 0.396278 0.399826 -0.078619 4 H -0.051179 -0.002170 0.396278 0.467698 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471517 -0.002003 6 C 0.268841 -0.041344 -0.078619 0.002621 -0.002003 5.459645 7 H -0.048456 -0.000441 0.000914 -0.000063 0.000067 0.387636 8 H -0.049951 0.002264 0.001887 0.000054 0.002350 0.391173 9 C 0.001076 0.000144 0.000818 0.000007 0.000060 -0.091706 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000012 0.000009 0.000002 0.000743 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091706 -0.000211 0.000743 -0.000071 -0.000006 0.246648 15 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044729 16 H -0.001501 0.001932 0.000117 0.000000 0.000006 -0.041275 7 8 9 10 11 12 1 C -0.048456 -0.049951 0.001076 0.000144 0.000818 0.000007 2 H -0.000441 0.002264 0.000144 0.000013 0.000025 0.000000 3 C 0.000914 0.001887 0.000818 0.000025 -0.000012 0.000009 4 H -0.000063 0.000054 0.000007 0.000000 0.000009 0.000000 5 H 0.000067 0.002350 0.000060 0.000032 0.000002 0.000000 6 C 0.387636 0.391173 -0.091706 -0.000211 0.000743 -0.000071 7 H 0.504487 -0.023299 0.003914 -0.000032 -0.000048 0.000001 8 H -0.023299 0.500307 -0.001501 0.001932 0.000117 0.000000 9 C 0.003914 -0.001501 5.267892 0.398271 0.548313 -0.051179 10 H -0.000032 0.001932 0.398271 0.462421 -0.040425 -0.002170 11 C -0.000048 0.000117 0.548313 -0.040425 5.185865 0.396278 12 H 0.000001 0.000000 -0.051179 -0.002170 0.396278 0.467698 13 H 0.000000 0.000006 -0.054759 0.002328 0.399826 -0.021811 14 C -0.044729 -0.041275 0.268841 -0.041344 -0.078619 0.002621 15 H -0.001539 -0.000989 -0.048456 -0.000441 0.000914 -0.000063 16 H -0.000989 0.002894 -0.049951 0.002264 0.001887 0.000054 13 14 15 16 1 C 0.000060 -0.091706 0.003914 -0.001501 2 H 0.000032 -0.000211 -0.000032 0.001932 3 C 0.000002 0.000743 -0.000048 0.000117 4 H 0.000000 -0.000071 0.000001 0.000000 5 H 0.000000 -0.000006 0.000000 0.000006 6 C -0.000006 0.246648 -0.044729 -0.041275 7 H 0.000000 -0.044729 -0.001539 -0.000989 8 H 0.000006 -0.041275 -0.000989 0.002894 9 C -0.054759 0.268841 -0.048456 -0.049951 10 H 0.002328 -0.041344 -0.000441 0.002264 11 C 0.399826 -0.078619 0.000914 0.001887 12 H -0.021811 0.002621 -0.000063 0.000054 13 H 0.471517 -0.002003 0.000067 0.002350 14 C -0.002003 5.459645 0.387636 0.391173 15 H 0.000067 0.387636 0.504488 -0.023299 16 H 0.002350 0.391173 -0.023299 0.500307 Mulliken charges: 1 1 C -0.191785 2 H 0.217193 3 C -0.415694 4 H 0.208625 5 H 0.202392 6 C -0.457341 7 H 0.222577 8 H 0.214033 9 C -0.191786 10 H 0.217193 11 C -0.415694 12 H 0.208625 13 H 0.202392 14 C -0.457341 15 H 0.222577 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025408 3 C -0.004677 6 C -0.020731 9 C 0.025408 11 C -0.004677 14 C -0.020731 Electronic spatial extent (au): = 723.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0067 YY= -38.1964 ZZ= -36.2616 XY= 0.0000 XZ= -0.0942 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1851 YY= 0.6252 ZZ= 2.5600 XY= 0.0000 XZ= -0.0942 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8848 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7090 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9499 YYZ= 0.0000 XYZ= 0.1379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8897 YYYY= -258.7848 ZZZZ= -93.3980 XXXY= 0.0000 XXXZ= -1.9765 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8228 ZZZY= 0.0000 XXYY= -133.4862 XXZZ= -116.6454 YYZZ= -61.2656 XXYZ= 0.0000 YYXZ= 3.0810 ZZXY= 0.0000 N-N= 2.192344442728D+02 E-N=-9.767301460341D+02 KE= 2.312753253391D+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 -0.000154731 -0.000370339 0.000099625 2 1 0.000028131 -0.000063938 0.000328763 3 6 -0.000027329 0.000378200 0.000026340 4 1 -0.000012254 0.000008010 0.000029312 5 1 -0.000039525 0.000076103 -0.000339917 6 6 -0.000017035 0.000000201 -0.000031564 7 1 0.000015197 -0.000030033 -0.000000396 8 1 -0.000009055 0.000001682 -0.000039799 9 6 0.000154457 -0.000369703 -0.000099575 10 1 -0.000028151 -0.000063883 -0.000328444 11 6 0.000027516 0.000377600 -0.000027085 12 1 0.000012408 0.000007837 -0.000029103 13 1 0.000039369 0.000076206 0.000339892 14 6 0.000017111 0.000000589 0.000032341 15 1 -0.000015270 -0.000030121 0.000000258 16 1 0.000009164 0.000001589 0.000039353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378200 RMS 0.000152196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771374 RMS 0.000213585 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62982 0.62983 RFO step: Lambda=-5.21507752D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646657 RMS(Int)= 0.00022526 Iteration 2 RMS(Cart)= 0.00032988 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D2 3.13519 0.00010 0.00000 0.00468 0.00468 3.13987 D3 -3.13574 -0.00007 0.00000 -0.00372 -0.00372 -3.13946 D4 0.00175 -0.00001 0.00000 -0.00187 -0.00187 -0.00012 D5 1.03744 0.00011 0.00000 0.01634 0.01634 1.05378 D6 3.09554 -0.00005 0.00000 0.01449 0.01449 3.11003 D7 -1.05952 0.00016 0.00000 0.01754 0.01754 -1.04198 D8 -2.11199 0.00022 0.00000 0.02263 0.02263 -2.08935 D9 -0.05389 0.00006 0.00000 0.02078 0.02078 -0.03310 D10 2.07424 0.00027 0.00000 0.02383 0.02384 2.09807 D11 -1.17259 0.00001 0.00000 0.01508 0.01507 -1.15752 D12 3.00507 -0.00003 0.00000 0.01551 0.01551 3.02059 D13 0.96157 0.00009 0.00000 0.01728 0.01728 0.97885 D14 3.00507 -0.00003 0.00000 0.01552 0.01551 3.02059 D15 0.89955 -0.00006 0.00000 0.01595 0.01595 0.91550 D16 -1.14395 0.00006 0.00000 0.01772 0.01772 -1.12623 D17 0.96157 0.00009 0.00000 0.01728 0.01728 0.97885 D18 -1.14395 0.00006 0.00000 0.01772 0.01772 -1.12623 D19 3.09573 0.00018 0.00000 0.01948 0.01948 3.11522 D20 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D21 3.13519 0.00010 0.00000 0.00468 0.00468 3.13987 D22 -3.13574 -0.00007 0.00000 -0.00372 -0.00372 -3.13946 D23 0.00175 -0.00001 0.00000 -0.00188 -0.00188 -0.00012 D24 -1.05952 0.00016 0.00000 0.01754 0.01754 -1.04198 D25 1.03744 0.00011 0.00000 0.01634 0.01634 1.05378 D26 3.09554 -0.00005 0.00000 0.01449 0.01449 3.11003 D27 2.07424 0.00027 0.00000 0.02383 0.02383 2.09807 D28 -2.11199 0.00022 0.00000 0.02263 0.02263 -2.08935 D29 -0.05389 0.00006 0.00000 0.02078 0.02078 -0.03310 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082425 0.001800 NO RMS Displacement 0.026404 0.001200 NO Predicted change in Energy=-2.627096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519837 -0.087281 -0.272440 2 1 0 -1.599727 -0.138436 -1.345136 3 6 0 -2.090236 -1.012691 0.468271 4 1 0 -2.638694 -1.826965 0.034495 5 1 0 -2.031101 -0.996295 1.540980 6 6 0 -0.732122 1.083380 0.259509 7 1 0 -1.207314 2.008462 -0.055702 8 1 0 -0.732366 1.069905 1.344253 9 6 0 1.519887 -0.086405 0.272441 10 1 0 1.599806 -0.137499 1.345138 11 6 0 2.090816 -1.011499 -0.468256 12 1 0 2.639741 -1.825452 -0.034470 13 1 0 2.031671 -0.995153 -1.540966 14 6 0 0.731501 1.083796 -0.259524 15 1 0 1.206162 2.009155 0.055674 16 1 0 0.731752 1.070306 -1.344268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091064 2.415360 1.073317 0.000000 5 H 2.091935 3.041656 1.074463 1.824467 0.000000 6 C 1.507950 2.195554 2.506306 3.486511 2.766688 7 H 2.129973 2.534915 3.190841 4.094812 3.500940 8 H 2.138431 3.073307 2.635975 3.706941 2.448387 9 C 3.088174 3.514435 3.732204 4.514417 3.878996 10 H 3.514435 4.180261 3.892463 4.747311 3.736224 11 C 3.732203 3.892463 4.284657 4.825558 4.585571 12 H 4.514417 4.747311 4.825558 5.278886 4.998631 13 H 3.878995 3.736223 4.585571 4.998630 5.099462 14 C 2.537738 2.847284 3.589867 4.462868 3.898790 15 H 3.454529 3.800976 4.490883 5.431315 4.660336 16 H 2.749268 2.626185 3.948137 4.653501 4.497650 6 7 8 9 10 6 C 0.000000 7 H 1.086711 0.000000 8 H 1.084828 1.751096 0.000000 9 C 2.537738 3.454529 2.749268 0.000000 10 H 2.847284 3.800976 2.626185 1.076882 0.000000 11 C 3.589867 4.490883 3.948137 1.315443 2.072044 12 H 4.462869 5.431315 4.653501 2.091065 2.415361 13 H 3.898790 4.660336 4.497650 2.091935 3.041657 14 C 1.552929 2.157673 2.171451 1.507950 2.195554 15 H 2.157673 2.416045 2.510083 2.129973 2.534915 16 H 2.171451 2.510083 3.061337 2.138431 3.073306 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074464 1.824467 0.000000 14 C 2.506306 3.486511 2.766689 0.000000 15 H 3.190841 4.094812 3.500941 1.086711 0.000000 16 H 2.635975 3.706941 2.448387 1.084828 1.751096 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 1.473765 -0.088014 0.460675 2 1 0 1.418672 -0.139138 1.534931 3 6 0 2.132716 -1.013265 -0.202713 4 1 0 2.622750 -1.827379 0.296381 5 1 0 2.208411 -0.996894 -1.274382 6 6 0 0.758555 1.082418 -0.165805 7 1 0 1.190258 2.007638 0.206407 8 1 0 0.894677 1.068936 -1.241974 9 6 0 -1.473765 -0.088013 -0.460675 10 1 0 -1.418673 -0.139137 -1.534931 11 6 0 -2.132716 -1.013266 0.202713 12 1 0 -2.622750 -1.827379 -0.296382 13 1 0 -2.208410 -0.996895 1.274382 14 6 0 -0.758555 1.082418 0.165805 15 1 0 -1.190258 2.007638 -0.206406 16 1 0 -0.894677 1.068935 1.241974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5986056 2.2415840 1.8082886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0084030766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002292 0.000000 Ang= -0.26 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=4722903. 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) = -231.691618683 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000057847 0.000115090 -0.000127427 2 1 0.000208593 -0.000138685 -0.000027444 3 6 -0.000224413 0.000046942 0.000103609 4 1 -0.000017734 0.000027886 0.000005492 5 1 0.000064567 -0.000068192 0.000060698 6 6 0.000301126 -0.000002080 -0.000120324 7 1 -0.000057733 0.000066588 0.000017002 8 1 0.000114671 -0.000047409 0.000024261 9 6 -0.000057798 0.000114987 0.000127403 10 1 -0.000208490 -0.000138842 0.000027431 11 6 0.000224343 0.000047094 -0.000103550 12 1 0.000017673 0.000027949 -0.000005463 13 1 -0.000064537 -0.000068175 -0.000060674 14 6 -0.000301149 -0.000002291 0.000120270 15 1 0.000057692 0.000066578 -0.000017004 16 1 -0.000114659 -0.000047439 -0.000024278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301149 RMS 0.000112253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000442658 RMS 0.000085155 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5648D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04288 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29575 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62983 0.65782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80517882D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04640 -1.04640 Iteration 1 RMS(Cart)= 0.05547892 RMS(Int)= 0.00120198 Iteration 2 RMS(Cart)= 0.00164891 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A7 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A8 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A9 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A10 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A12 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00403 -0.00044 0.00358 1.95839 A20 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A21 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00112 1.91975 A24 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 D1 0.00053 -0.00004 0.00297 -0.00329 -0.00032 0.00021 D2 3.13987 -0.00009 0.00490 -0.00684 -0.00194 3.13793 D3 -3.13946 -0.00002 -0.00389 0.00011 -0.00378 3.13994 D4 -0.00012 -0.00007 -0.00196 -0.00344 -0.00540 -0.00552 D5 1.05378 0.00009 0.01710 0.02967 0.04677 1.10055 D6 3.11003 0.00013 0.01516 0.03093 0.04609 -3.12707 D7 -1.04198 0.00011 0.01836 0.02933 0.04769 -0.99429 D8 -2.08935 0.00008 0.02368 0.02641 0.05010 -2.03926 D9 -0.03310 0.00011 0.02175 0.02767 0.04941 0.01631 D10 2.09807 0.00009 0.02494 0.02607 0.05101 2.14909 D11 -1.15752 0.00006 0.01577 0.02518 0.04094 -1.11657 D12 3.02059 0.00003 0.01623 0.02405 0.04028 3.06087 D13 0.97885 0.00004 0.01808 0.02383 0.04191 1.02076 D14 3.02059 0.00003 0.01623 0.02405 0.04028 3.06087 D15 0.91550 0.00000 0.01669 0.02292 0.03962 0.95513 D16 -1.12623 0.00001 0.01854 0.02270 0.04125 -1.08499 D17 0.97885 0.00004 0.01808 0.02383 0.04191 1.02076 D18 -1.12623 0.00001 0.01854 0.02270 0.04125 -1.08499 D19 3.11522 0.00002 0.02039 0.02248 0.04287 -3.12510 D20 0.00053 -0.00004 0.00297 -0.00329 -0.00032 0.00021 D21 3.13987 -0.00009 0.00490 -0.00684 -0.00194 3.13793 D22 -3.13946 -0.00002 -0.00389 0.00011 -0.00378 3.13994 D23 -0.00012 -0.00007 -0.00196 -0.00344 -0.00540 -0.00552 D24 -1.04198 0.00011 0.01835 0.02934 0.04769 -0.99429 D25 1.05378 0.00009 0.01710 0.02968 0.04677 1.10055 D26 3.11003 0.00013 0.01516 0.03093 0.04609 -3.12707 D27 2.09807 0.00009 0.02494 0.02607 0.05101 2.14909 D28 -2.08935 0.00008 0.02368 0.02641 0.05010 -2.03926 D29 -0.03310 0.00011 0.02175 0.02767 0.04941 0.01631 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158517 0.001800 NO RMS Displacement 0.055207 0.001200 NO Predicted change in Energy=-3.693617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513397 -0.109190 -0.259466 2 1 0 -1.548234 -0.208808 -1.330799 3 6 0 -2.130172 -0.990575 0.497509 4 1 0 -2.673450 -1.815846 0.078386 5 1 0 -2.114984 -0.926067 1.569679 6 6 0 -0.733552 1.075088 0.253361 7 1 0 -1.209785 1.991919 -0.084257 8 1 0 -0.742502 1.083525 1.338142 9 6 0 1.513459 -0.108319 0.259468 10 1 0 1.548353 -0.207902 1.330802 11 6 0 2.130740 -0.989361 -0.497496 12 1 0 2.674491 -1.814314 -0.078360 13 1 0 2.115514 -0.924876 -1.569666 14 6 0 0.732935 1.075505 -0.253375 15 1 0 1.208643 1.992614 0.084229 16 1 0 0.741881 1.083931 -1.338158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315394 2.071840 0.000000 4 H 2.091061 2.415467 1.073260 0.000000 5 H 2.091642 3.041124 1.074216 1.824156 0.000000 6 C 1.507868 2.195828 2.505418 3.485874 2.765081 7 H 2.130150 2.551787 3.175033 4.082626 3.474123 8 H 2.137569 3.072877 2.633283 3.704307 2.444540 9 C 3.071018 3.451523 3.756473 4.525334 3.943472 10 H 3.451523 4.083255 3.852078 4.688033 3.740704 11 C 3.756473 3.852078 4.375547 4.908661 4.722647 12 H 4.525334 4.688033 4.908661 5.350237 5.142381 13 H 3.943471 3.740703 4.722646 5.142381 5.268075 14 C 2.539596 2.830907 3.609695 4.480339 3.929436 15 H 3.456184 3.801175 4.496432 5.438294 4.666022 16 H 2.770089 2.629802 3.990230 4.698913 4.545029 6 7 8 9 10 6 C 0.000000 7 H 1.086905 0.000000 8 H 1.084851 1.751215 0.000000 9 C 2.539596 3.456184 2.770089 0.000000 10 H 2.830907 3.801175 2.629801 1.076518 0.000000 11 C 3.609695 4.496432 3.990231 1.315395 2.071841 12 H 4.480339 5.438294 4.698913 2.091062 2.415468 13 H 3.929435 4.666021 4.545028 2.091642 3.041125 14 C 1.551569 2.154664 2.170232 1.507868 2.195828 15 H 2.154664 2.424290 2.491126 2.130151 2.551787 16 H 2.170233 2.491126 3.060388 2.137569 3.072878 11 12 13 14 15 11 C 0.000000 12 H 1.073260 0.000000 13 H 1.074216 1.824157 0.000000 14 C 2.505419 3.485875 2.765081 0.000000 15 H 3.175034 4.082627 3.474123 1.086905 0.000000 16 H 2.633283 3.704307 2.444539 1.084852 1.751215 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 1.462304 -0.108169 0.468462 2 1 0 1.347080 -0.207770 1.534151 3 6 0 2.179081 -0.989382 -0.194831 4 1 0 2.658675 -1.814494 0.296155 5 1 0 2.313888 -0.924886 -1.258601 6 6 0 0.761460 1.075882 -0.148390 7 1 0 1.185568 1.992852 0.252436 8 1 0 0.921947 1.084314 -1.221272 9 6 0 -1.462304 -0.108169 -0.468462 10 1 0 -1.347079 -0.207769 -1.534152 11 6 0 -2.179081 -0.989383 0.194831 12 1 0 -2.658675 -1.814494 -0.296155 13 1 0 -2.313887 -0.924886 1.258601 14 6 0 -0.761460 1.075882 0.148390 15 1 0 -1.185568 1.992852 -0.252435 16 1 0 -0.921948 1.084313 1.221273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224413 2.1935243 1.7868473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656140149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.005271 0.000000 Ang= 0.60 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659031 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000169355 0.000181006 -0.000190948 2 1 0.000112305 -0.000087141 -0.000238382 3 6 -0.000082364 -0.000240246 0.000003925 4 1 -0.000050434 0.000026797 -0.000027653 5 1 -0.000015627 -0.000020886 0.000288831 6 6 0.000288538 0.000158023 0.000044279 7 1 -0.000168385 0.000021276 0.000145026 8 1 0.000027032 -0.000038717 0.000059655 9 6 -0.000169143 0.000180497 0.000190924 10 1 -0.000112204 -0.000087218 0.000238105 11 6 0.000082192 -0.000239804 -0.000003362 12 1 0.000050306 0.000026988 0.000027475 13 1 0.000015725 -0.000020959 -0.000288810 14 6 -0.000288652 0.000157596 -0.000044911 15 1 0.000168455 0.000021484 -0.000144911 16 1 -0.000027096 -0.000038694 -0.000059242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288831 RMS 0.000143328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545206 RMS 0.000156598 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.03D-05 DEPred=-3.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2694D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29945 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40103 Eigenvalues --- 0.62983 0.67099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98807526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14555 -0.37655 0.23100 Iteration 1 RMS(Cart)= 0.00839916 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03051 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03051 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95839 -0.00055 -0.00037 -0.00115 -0.00151 1.95687 A20 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A21 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A22 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A23 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 0.00021 -0.00007 -0.00070 -0.00114 -0.00184 -0.00164 D2 3.13793 -0.00002 -0.00136 0.00181 0.00045 3.13837 D3 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D4 -0.00552 0.00001 -0.00035 0.00077 0.00042 -0.00511 D5 1.10055 0.00008 0.00303 0.00973 0.01276 1.11331 D6 -3.12707 0.00009 0.00336 0.00885 0.01221 -3.11485 D7 -0.99429 -0.00001 0.00289 0.00881 0.01170 -0.98260 D8 -2.03926 0.00004 0.00206 0.01073 0.01279 -2.02646 D9 0.01631 0.00005 0.00239 0.00985 0.01224 0.02855 D10 2.14909 -0.00004 0.00192 0.00981 0.01173 2.16081 D11 -1.11657 -0.00001 0.00248 -0.00794 -0.00546 -1.12204 D12 3.06087 0.00003 0.00228 -0.00780 -0.00552 3.05535 D13 1.02076 -0.00007 0.00211 -0.00832 -0.00621 1.01455 D14 3.06087 0.00003 0.00228 -0.00780 -0.00552 3.05535 D15 0.95513 0.00007 0.00208 -0.00766 -0.00558 0.94955 D16 -1.08499 -0.00003 0.00191 -0.00817 -0.00626 -1.09125 D17 1.02076 -0.00007 0.00211 -0.00832 -0.00621 1.01455 D18 -1.08499 -0.00003 0.00191 -0.00817 -0.00626 -1.09125 D19 -3.12510 -0.00013 0.00174 -0.00869 -0.00695 -3.13205 D20 0.00021 -0.00007 -0.00070 -0.00114 -0.00184 -0.00164 D21 3.13793 -0.00002 -0.00136 0.00181 0.00045 3.13837 D22 3.13994 -0.00003 0.00031 -0.00218 -0.00188 3.13807 D23 -0.00552 0.00001 -0.00035 0.00077 0.00042 -0.00511 D24 -0.99429 -0.00001 0.00289 0.00881 0.01170 -0.98260 D25 1.10055 0.00008 0.00303 0.00973 0.01276 1.11331 D26 -3.12707 0.00009 0.00336 0.00885 0.01221 -3.11485 D27 2.14909 -0.00004 0.00192 0.00981 0.01173 2.16081 D28 -2.03926 0.00004 0.00206 0.01073 0.01279 -2.02646 D29 0.01631 0.00005 0.00239 0.00985 0.01224 0.02855 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027284 0.001800 NO RMS Displacement 0.008405 0.001200 NO Predicted change in Energy=-4.912403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513643 -0.110337 -0.257458 2 1 0 -1.542676 -0.213202 -1.328877 3 6 0 -2.138143 -0.987216 0.498784 4 1 0 -2.683383 -1.810773 0.078787 5 1 0 -2.129423 -0.919431 1.571105 6 6 0 -0.732336 1.072808 0.256362 7 1 0 -1.210694 1.990500 -0.076055 8 1 0 -0.737200 1.077691 1.341267 9 6 0 1.513706 -0.109465 0.257460 10 1 0 1.542798 -0.212299 1.328881 11 6 0 2.138709 -0.985997 -0.498770 12 1 0 2.684421 -1.809235 -0.078761 13 1 0 2.129949 -0.918232 -1.571093 14 6 0 0.731720 1.073224 -0.256377 15 1 0 1.209553 1.991195 0.076027 16 1 0 0.736582 1.078095 -1.341282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824384 0.000000 6 C 1.508073 2.196237 2.505746 3.486138 2.765758 7 H 2.130305 2.556576 3.171340 4.079517 3.467693 8 H 2.137802 3.073251 2.633679 3.704688 2.445324 9 C 3.070828 3.445098 3.763601 4.532321 3.956526 10 H 3.445098 4.072325 3.852128 4.688119 3.747521 11 C 3.763601 3.852127 4.391649 4.926094 4.744024 12 H 4.532321 4.688119 4.926094 5.370116 5.165937 13 H 3.956526 3.747520 4.744024 5.165936 5.292982 14 C 2.538203 2.824540 3.612727 4.482488 3.936560 15 H 3.455929 3.795772 4.500747 5.441499 4.675014 16 H 2.765964 2.619660 3.989411 4.696628 4.548197 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 2.538203 3.455929 2.765964 0.000000 10 H 2.824540 3.795772 2.619660 1.076738 0.000000 11 C 3.612728 4.500747 3.989411 1.315607 2.072203 12 H 4.482488 5.441499 4.696628 2.091132 2.415567 13 H 3.936560 4.675014 4.548196 2.092238 3.041863 14 C 1.551245 2.155664 2.170302 1.508073 2.196237 15 H 2.155664 2.425021 2.495029 2.130306 2.556576 16 H 2.170303 2.495029 3.060736 2.137802 3.073251 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824385 0.000000 14 C 2.505746 3.486138 2.765758 0.000000 15 H 3.171340 4.079518 3.467693 1.086962 0.000000 16 H 2.633679 3.704688 2.445323 1.084927 1.751062 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 1.462225 -0.109301 0.468396 2 1 0 1.339867 -0.212151 1.533203 3 6 0 2.187401 -0.986007 -0.192154 4 1 0 2.668179 -1.809404 0.300592 5 1 0 2.330004 -0.918231 -1.254988 6 6 0 0.760871 1.073616 -0.150550 7 1 0 1.187298 1.991447 0.245975 8 1 0 0.918717 1.078493 -1.223922 9 6 0 -1.462225 -0.109301 -0.468396 10 1 0 -1.339867 -0.212151 -1.533204 11 6 0 -2.187401 -0.986007 0.192154 12 1 0 -2.668180 -1.809404 -0.300592 13 1 0 -2.330004 -0.918231 1.254988 14 6 0 -0.760871 1.073616 0.150550 15 1 0 -1.187298 1.991448 -0.245975 16 1 0 -0.918717 1.078493 1.223922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477875 2.1837437 1.7825014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7039091217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000487 0.000000 Ang= 0.06 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=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665676 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000033856 -0.000024123 -0.000008824 2 1 0.000070999 -0.000028457 -0.000064556 3 6 -0.000118876 -0.000005962 -0.000014318 4 1 0.000019707 -0.000013463 -0.000007928 5 1 0.000047901 -0.000042339 0.000073341 6 6 0.000180329 0.000140085 -0.000089981 7 1 -0.000072707 -0.000001351 0.000049026 8 1 0.000035494 -0.000024314 0.000001845 9 6 -0.000033701 -0.000024241 0.000008820 10 1 -0.000070974 -0.000028509 0.000064488 11 6 0.000118751 -0.000005729 0.000014512 12 1 -0.000019724 -0.000013454 0.000007862 13 1 -0.000047838 -0.000042408 -0.000073346 14 6 -0.000180436 0.000139875 0.000089776 15 1 0.000072731 -0.000001297 -0.000048982 16 1 -0.000035510 -0.000024313 -0.000001734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180436 RMS 0.000066467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266117 RMS 0.000072952 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.64D-06 DEPred=-4.91D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3922D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16095 0.21306 0.21965 Eigenvalues --- 0.22000 0.22618 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37790 Eigenvalues --- 0.62983 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.57203451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13737 0.00470 -0.47908 0.33701 Iteration 1 RMS(Cart)= 0.00229471 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03051 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03051 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A20 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A21 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A22 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A23 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -0.00164 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D2 3.13837 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D3 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D4 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D5 1.11331 0.00003 0.00289 0.00103 0.00392 1.11723 D6 -3.11485 0.00006 0.00334 0.00056 0.00391 -3.11095 D7 -0.98260 -0.00003 0.00247 0.00008 0.00256 -0.98004 D8 -2.02646 0.00000 0.00125 0.00155 0.00280 -2.02366 D9 0.02855 0.00003 0.00170 0.00109 0.00279 0.03134 D10 2.16081 -0.00006 0.00083 0.00061 0.00144 2.16225 D11 -1.12204 0.00004 -0.00001 0.00151 0.00150 -1.12054 D12 3.05535 0.00004 -0.00026 0.00115 0.00089 3.05624 D13 1.01455 -0.00001 -0.00072 0.00086 0.00014 1.01469 D14 3.05535 0.00004 -0.00026 0.00115 0.00089 3.05624 D15 0.94955 0.00004 -0.00051 0.00079 0.00028 0.94983 D16 -1.09125 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D17 1.01455 -0.00001 -0.00072 0.00086 0.00014 1.01469 D18 -1.09125 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D19 -3.13205 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D20 -0.00164 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D21 3.13837 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D22 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D23 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D24 -0.98260 -0.00003 0.00247 0.00008 0.00256 -0.98004 D25 1.11331 0.00003 0.00289 0.00103 0.00392 1.11723 D26 -3.11485 0.00006 0.00334 0.00056 0.00391 -3.11095 D27 2.16081 -0.00006 0.00083 0.00061 0.00144 2.16225 D28 -2.02646 0.00000 0.00125 0.00155 0.00280 -2.02366 D29 0.02855 0.00003 0.00170 0.00109 0.00279 0.03134 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008493 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.340157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511780 -0.110418 -0.257064 2 1 0 -1.538182 -0.214855 -1.328489 3 6 0 -2.136750 -0.987236 0.498968 4 1 0 -2.679860 -1.812088 0.078724 5 1 0 -2.129282 -0.919005 1.571367 6 6 0 -0.732076 1.074081 0.256638 7 1 0 -1.212115 1.991227 -0.074901 8 1 0 -0.736233 1.078338 1.341553 9 6 0 1.511843 -0.109547 0.257066 10 1 0 1.538305 -0.213954 1.328492 11 6 0 2.137316 -0.986018 -0.498954 12 1 0 2.680898 -1.810552 -0.078699 13 1 0 2.129809 -0.917806 -1.571354 14 6 0 0.731460 1.074497 -0.256653 15 1 0 1.210973 1.991923 0.074872 16 1 0 0.735615 1.078741 -1.341569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 3.486472 2.766421 7 H 2.130703 2.558242 3.171044 4.079593 3.467108 8 H 2.137801 3.073206 2.634008 3.704995 2.445972 9 C 3.067023 3.439146 3.760464 4.527784 3.954795 10 H 3.439146 4.065011 3.846050 4.680690 3.742630 11 C 3.760464 3.846050 4.389019 4.921512 4.742845 12 H 4.527784 4.680690 4.921512 5.363069 5.162888 13 H 3.954795 3.742630 4.742845 5.162888 5.293066 14 C 2.536956 2.821796 3.612248 4.481289 3.936947 15 H 3.455923 3.794357 4.501388 5.441424 4.676569 16 H 2.764242 2.616049 3.988272 4.694634 4.547946 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 2.536956 3.455923 2.764242 0.000000 10 H 2.821796 3.794357 2.616049 1.076826 0.000000 11 C 3.612248 4.501388 3.988272 1.315668 2.072306 12 H 4.481289 5.441424 4.694634 2.091135 2.415540 13 H 3.936947 4.676569 4.547946 2.092434 3.042103 14 C 1.550937 2.156598 2.169885 1.508266 2.196312 15 H 2.156598 2.427713 2.496143 2.130703 2.558242 16 H 2.169885 2.496143 3.060307 2.137801 3.073206 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074594 1.824477 0.000000 14 C 2.506164 3.486472 2.766421 0.000000 15 H 3.171044 4.079593 3.467108 1.086974 0.000000 16 H 2.634008 3.704995 2.445972 1.084932 1.751049 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 1.460210 -0.109637 0.468448 2 1 0 1.334733 -0.214059 1.532829 3 6 0 2.186140 -0.986282 -0.191477 4 1 0 2.664537 -1.810975 0.301443 5 1 0 2.330508 -0.918060 -1.254142 6 6 0 0.760725 1.074634 -0.150493 7 1 0 1.188749 1.991920 0.245606 8 1 0 0.918391 1.078885 -1.223899 9 6 0 -1.460210 -0.109637 -0.468448 10 1 0 -1.334733 -0.214059 -1.532829 11 6 0 -2.186140 -0.986282 0.191477 12 1 0 -2.664537 -1.810975 -0.301443 13 1 0 -2.330508 -0.918060 1.254142 14 6 0 -0.760725 1.074634 0.150493 15 1 0 -1.188749 1.991920 -0.245606 16 1 0 -0.918391 1.078885 1.223899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429853 2.1870215 1.7840735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375643163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000188 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000021289 -0.000030417 -0.000009460 2 1 0.000006364 0.000008955 -0.000002279 3 6 0.000026253 -0.000001844 0.000005438 4 1 -0.000004061 0.000010660 -0.000000977 5 1 -0.000009112 0.000002197 -0.000002229 6 6 0.000047278 0.000021664 0.000011035 7 1 0.000014012 -0.000013047 -0.000009962 8 1 0.000002205 0.000001848 0.000010913 9 6 0.000021320 -0.000030417 0.000009446 10 1 -0.000006362 0.000008946 0.000002290 11 6 -0.000026282 -0.000001839 -0.000005421 12 1 0.000004062 0.000010657 0.000000979 13 1 0.000009116 0.000002207 0.000002227 14 6 -0.000047290 0.000021644 -0.000011025 15 1 -0.000014008 -0.000013068 0.000009958 16 1 -0.000002207 0.000001853 -0.000010934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047290 RMS 0.000015760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000057357 RMS 0.000010065 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4986D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37554 Eigenvalues --- 0.62983 0.65043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67450580D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88858 0.14273 -0.00114 -0.07212 0.04195 Iteration 1 RMS(Cart)= 0.00081613 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R15 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 A1 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A21 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A23 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D2 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D3 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D4 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D5 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D6 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D7 -0.98004 0.00001 0.00078 -0.00003 0.00075 -0.97929 D8 -2.02366 -0.00001 0.00065 -0.00001 0.00064 -2.02302 D9 0.03134 0.00000 0.00069 0.00005 0.00074 0.03208 D10 2.16225 0.00001 0.00075 0.00009 0.00083 2.16308 D11 -1.12054 -0.00001 0.00026 0.00030 0.00057 -1.11997 D12 3.05624 0.00000 0.00029 0.00042 0.00072 3.05695 D13 1.01469 0.00000 0.00033 0.00034 0.00067 1.01535 D14 3.05624 0.00000 0.00029 0.00042 0.00072 3.05695 D15 0.94983 0.00001 0.00032 0.00054 0.00086 0.95069 D16 -1.09173 0.00000 0.00036 0.00046 0.00081 -1.09091 D17 1.01469 0.00000 0.00033 0.00034 0.00067 1.01535 D18 -1.09173 0.00000 0.00036 0.00046 0.00081 -1.09091 D19 -3.13328 0.00000 0.00039 0.00037 0.00076 -3.13252 D20 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D21 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D22 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D23 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D24 -0.98004 0.00001 0.00078 -0.00003 0.00075 -0.97929 D25 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D26 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D27 2.16225 0.00001 0.00075 0.00009 0.00083 2.16308 D28 -2.02366 -0.00001 0.00065 -0.00001 0.00064 -2.02302 D29 0.03134 0.00000 0.00069 0.00005 0.00074 0.03208 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002377 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.531678D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511560 -0.110784 -0.256821 2 1 0 -1.537272 -0.215858 -1.328201 3 6 0 -2.137172 -0.986979 0.499389 4 1 0 -2.680320 -1.811878 0.079307 5 1 0 -2.130540 -0.917975 1.571743 6 6 0 -0.732023 1.073970 0.256615 7 1 0 -1.212084 1.990931 -0.075348 8 1 0 -0.736257 1.078617 1.341544 9 6 0 1.511623 -0.109914 0.256822 10 1 0 1.537396 -0.214958 1.328205 11 6 0 2.137737 -0.985761 -0.499375 12 1 0 2.681358 -1.810342 -0.079281 13 1 0 2.131066 -0.916775 -1.571730 14 6 0 0.731407 1.074386 -0.256630 15 1 0 1.210942 1.991627 0.075320 16 1 0 0.735638 1.079020 -1.341559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.130687 2.558380 3.170814 4.079338 3.466729 8 H 2.137882 3.073244 2.634098 3.705076 2.446098 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063260 3.845179 4.679640 3.742632 11 C 3.760557 3.845179 4.390032 4.922501 4.744715 12 H 4.527757 4.679640 4.922501 5.364023 5.164936 13 H 3.955671 3.742632 4.744715 5.164936 5.295536 14 C 2.536835 2.821329 3.612414 4.481434 3.937409 15 H 3.455788 3.794146 4.501311 5.441378 4.676598 16 H 2.764451 2.615914 3.988794 4.695202 4.548658 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536835 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 3.612414 4.501311 3.988794 1.315660 2.072341 12 H 4.481434 5.441378 4.695202 2.091101 2.415557 13 H 3.937409 4.676598 4.548658 2.092448 3.042139 14 C 1.550822 2.156403 2.169842 1.508290 2.196298 15 H 2.156403 2.427706 2.495695 2.130687 2.558380 16 H 2.169842 2.495695 3.060313 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 3.170814 4.079338 3.466729 1.086957 0.000000 16 H 2.634098 3.705076 2.446098 1.084947 1.751089 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 1.459917 -0.109956 0.468518 2 1 0 1.333516 -0.215015 1.532728 3 6 0 2.186662 -0.985977 -0.191324 4 1 0 2.665005 -1.810717 0.301554 5 1 0 2.332099 -0.916982 -1.253791 6 6 0 0.760705 1.074571 -0.150300 7 1 0 1.188598 1.991673 0.246322 8 1 0 0.918699 1.079211 -1.223671 9 6 0 -1.459917 -0.109956 -0.468518 10 1 0 -1.333516 -0.215015 -1.532728 11 6 0 -2.186662 -0.985977 0.191324 12 1 0 -2.665005 -1.810717 -0.301554 13 1 0 -2.332099 -0.916982 1.253791 14 6 0 -0.760705 1.074571 0.150300 15 1 0 -1.188598 1.991673 -0.246322 16 1 0 -0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446565 2.1866107 1.7839110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382897600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd_Exercise\2nd_Stage_Transition_state\First_Transition_State_Calculation\Originals_Copied\Absolute_Extra_Backup_Files_Untouched\Folder_to_Work_with\normalOPTafter.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000014614 -0.000007084 0.000002979 2 1 0.000003525 0.000002590 0.000001127 3 6 -0.000005287 0.000006964 -0.000000130 4 1 0.000002853 -0.000003107 0.000000022 5 1 0.000002296 -0.000001712 -0.000001494 6 6 0.000009254 0.000004927 -0.000002020 7 1 -0.000004064 -0.000001332 -0.000000558 8 1 -0.000001418 -0.000001250 -0.000002347 9 6 0.000014617 -0.000007075 -0.000002981 10 1 -0.000003528 0.000002589 -0.000001127 11 6 0.000005287 0.000006969 0.000000130 12 1 -0.000002852 -0.000003110 -0.000000023 13 1 -0.000002297 -0.000001715 0.000001493 14 6 -0.000009258 0.000004925 0.000002025 15 1 0.000004064 -0.000001329 0.000000557 16 1 0.000001420 -0.000001251 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014617 RMS 0.000004741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010272 RMS 0.000003232 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.74D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.36D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03734 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20607 0.21963 Eigenvalues --- 0.22000 0.22804 0.28651 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37727 Eigenvalues --- 0.62983 0.65014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60653094D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84569 0.15579 -0.00221 0.00471 -0.00398 Iteration 1 RMS(Cart)= 0.00009088 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R15 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A21 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A22 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A23 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D3 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D6 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D7 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D8 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D9 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D10 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D12 3.05695 0.00000 0.00005 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00005 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D25 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D26 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D27 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D28 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D29 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.405452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.389 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 64.0447 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -178.2065 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -115.9106 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 1.8382 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) 54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 58.1753 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 64.0447 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -178.2065 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -115.9106 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 1.8382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511560 -0.110784 -0.256821 2 1 0 -1.537272 -0.215858 -1.328201 3 6 0 -2.137172 -0.986979 0.499389 4 1 0 -2.680320 -1.811878 0.079307 5 1 0 -2.130540 -0.917975 1.571743 6 6 0 -0.732023 1.073970 0.256615 7 1 0 -1.212084 1.990931 -0.075348 8 1 0 -0.736257 1.078617 1.341544 9 6 0 1.511623 -0.109914 0.256822 10 1 0 1.537396 -0.214958 1.328205 11 6 0 2.137737 -0.985761 -0.499375 12 1 0 2.681358 -1.810342 -0.079281 13 1 0 2.131066 -0.916775 -1.571730 14 6 0 0.731407 1.074386 -0.256630 15 1 0 1.210942 1.991627 0.075320 16 1 0 0.735638 1.079020 -1.341559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.130687 2.558380 3.170814 4.079338 3.466729 8 H 2.137882 3.073244 2.634098 3.705076 2.446098 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063260 3.845179 4.679640 3.742632 11 C 3.760557 3.845179 4.390032 4.922501 4.744715 12 H 4.527757 4.679640 4.922501 5.364023 5.164936 13 H 3.955671 3.742632 4.744715 5.164936 5.295536 14 C 2.536835 2.821329 3.612414 4.481434 3.937409 15 H 3.455788 3.794146 4.501311 5.441378 4.676598 16 H 2.764451 2.615914 3.988794 4.695202 4.548658 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536835 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 3.612414 4.501311 3.988794 1.315660 2.072341 12 H 4.481434 5.441378 4.695202 2.091101 2.415557 13 H 3.937409 4.676598 4.548658 2.092448 3.042139 14 C 1.550822 2.156403 2.169842 1.508290 2.196298 15 H 2.156403 2.427706 2.495695 2.130687 2.558380 16 H 2.169842 2.495695 3.060313 2.137882 3.073244 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 3.170814 4.079338 3.466729 1.086957 0.000000 16 H 2.634098 3.705076 2.446098 1.084947 1.751089 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 1.459917 -0.109956 0.468518 2 1 0 1.333516 -0.215015 1.532728 3 6 0 2.186662 -0.985977 -0.191324 4 1 0 2.665005 -1.810717 0.301554 5 1 0 2.332099 -0.916982 -1.253791 6 6 0 0.760705 1.074571 -0.150300 7 1 0 1.188598 1.991673 0.246322 8 1 0 0.918699 1.079211 -1.223671 9 6 0 -1.459917 -0.109956 -0.468518 10 1 0 -1.333516 -0.215015 -1.532728 11 6 0 -2.186662 -0.985977 0.191324 12 1 0 -2.665005 -1.810717 -0.301554 13 1 0 -2.332099 -0.916982 1.253791 14 6 0 -0.760705 1.074571 0.150300 15 1 0 -1.188598 1.991673 -0.246322 16 1 0 -0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446565 2.1866107 1.7839110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.048812 -0.000154 0.000533 -0.000064 0.000080 0.387702 8 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 15 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 7 8 9 10 11 12 1 C -0.048812 -0.050528 0.001762 0.000186 0.000696 0.000006 2 H -0.000154 0.002267 0.000186 0.000019 0.000060 0.000001 3 C 0.000533 0.001954 0.000696 0.000060 -0.000064 0.000004 4 H -0.000064 0.000056 0.000006 0.000001 0.000004 0.000000 5 H 0.000080 0.002358 0.000027 0.000028 0.000000 0.000000 6 C 0.387702 0.391223 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.503809 -0.023223 0.003923 -0.000024 -0.000049 0.000001 8 H -0.023223 0.501007 -0.001258 0.001946 0.000080 0.000001 9 C 0.003923 -0.001258 5.266748 0.398152 0.549010 -0.051146 10 H -0.000024 0.001946 0.398152 0.461019 -0.040205 -0.002165 11 C -0.000049 0.000080 0.549010 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000004 -0.055068 0.002328 0.399978 -0.021818 14 C -0.045026 -0.041200 0.267077 -0.041260 -0.078349 0.002631 15 H -0.001409 -0.001294 -0.048812 -0.000154 0.000533 -0.000064 16 H -0.001294 0.002908 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090307 0.003923 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001946 3 C 0.000000 0.000848 -0.000049 0.000080 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000000 0.000004 6 C 0.000001 0.248416 -0.045026 -0.041200 7 H 0.000000 -0.045026 -0.001409 -0.001294 8 H 0.000004 -0.041200 -0.001294 0.002908 9 C -0.055068 0.267077 -0.048812 -0.050528 10 H 0.002328 -0.041260 -0.000154 0.002267 11 C 0.399978 -0.078349 0.000533 0.001954 12 H -0.021818 0.002631 -0.000064 0.000056 13 H 0.472004 -0.001964 0.000080 0.002358 14 C -0.001964 5.458653 0.387702 0.391223 15 H 0.000080 0.387702 0.503809 -0.023223 16 H 0.002358 0.391223 -0.023223 0.501007 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.224008 16 H 0.213698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1544 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2491 ZZZY= 0.0000 XXYY= -136.6652 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382897600D+02 E-N=-9.757276595394D+02 KE= 2.312793204991D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RHF|3-21G|C6H10|JRH111|29-Oct-2013 |0||# opt rhf/3-21g scrf=check geom=connectivity||normalOPTafter||0,1| C,-1.5115600731,-0.1107843288,-0.25682085|H,-1.5372723966,-0.215857842 3,-1.3282014233|C,-2.1371718426,-0.9869792761,0.4993892789|H,-2.680319 7009,-1.8118783665,0.0793066686|H,-2.1305398071,-0.9179751386,1.571743 0072|C,-0.732022876,1.0739700864,0.2566152022|H,-1.2120841249,1.990931 4912,-0.0753479182|H,-0.7362566917,1.0786168137,1.3415436716|C,1.51162 32567,-0.1099139004,0.2568224661|H,1.5373957951,-0.2149575207,1.328204 5229|C,2.1377374109,-0.9857606214,-0.4993752676|H,2.681358221,-1.81034 21569,-0.0792809835|H,2.1310658754,-0.9167754208,-1.5717299687|C,0.731 4068151,1.0743860427,-0.2566303468|H,1.2109421717,1.9916272677,0.07531 98198|H,0.735637967,1.0790198708,-1.3415588791||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.691667|RMSD=4.705e-009|RMSF=4.741e-006|Dipole=-0. 0000429,0.1497263,-0.0000011|Quadrupole=-2.2073407,0.3270826,1.8802582 ,-0.0007258,0.1180143,0.0000447|PG=C01 [X(C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 13:55:17 2013.