Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1536. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\IR C\KK_opt_fromIRC.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- KK_opt_fromIRC -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87349 1.50602 0. H -1.42076 2.31757 -0.44038 H -0.79447 1.51113 1.07204 C -0.32599 0.56 -0.73258 C 0.4624 -0.60636 -0.19239 H -0.42193 0.5925 -1.80517 H -0.01344 -1.53451 -0.4976 H 0.46707 -0.58285 0.89223 C 3.25949 1.50602 -0.90932 H 3.80675 2.31757 -0.46894 H 3.18046 1.51113 -1.98136 C 2.71199 0.56 -0.17674 C 1.9236 -0.60636 -0.71693 H 2.80792 0.5925 0.89585 H 2.39943 -1.53451 -0.41172 H 1.91893 -0.58285 -1.80155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.5079 estimate D2E/DX2 ! ! R5 R(4,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,13) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.075 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.5079 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0868 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8742 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.0449 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7052 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.3343 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.0987 estimate D2E/DX2 ! ! A9 A(4,5,13) 111.781 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.4945 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8254 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8742 estimate D2E/DX2 ! ! A16 A(9,12,13) 125.0449 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7052 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2484 estimate D2E/DX2 ! ! A19 A(5,13,12) 111.781 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.4945 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.4957 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3342 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0987 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6639 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1322 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1013 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.6329 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 121.0185 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 3.0976 estimate D2E/DX2 ! ! D7 D(1,4,5,13) -118.8346 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -59.4313 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -177.3522 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 60.7156 estimate D2E/DX2 ! ! D11 D(4,5,13,12) 67.1909 estimate D2E/DX2 ! ! D12 D(4,5,13,15) -172.1716 estimate D2E/DX2 ! ! D13 D(4,5,13,16) -55.0874 estimate D2E/DX2 ! ! D14 D(7,5,13,12) -172.1715 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -51.534 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 65.5502 estimate D2E/DX2 ! ! D17 D(8,5,13,12) -55.0873 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 65.5502 estimate D2E/DX2 ! ! D19 D(8,5,13,16) -177.3656 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 179.6639 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1322 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -0.1013 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.633 estimate D2E/DX2 ! ! D24 D(9,12,13,5) -118.8346 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 121.0185 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 3.0977 estimate D2E/DX2 ! ! D27 D(14,12,13,5) 60.7157 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -59.4313 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.3521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873494 1.506024 0.000000 2 1 0 -1.420759 2.317573 -0.440382 3 1 0 -0.794470 1.511127 1.072037 4 6 0 -0.325991 0.559996 -0.732579 5 6 0 0.462398 -0.606357 -0.192394 6 1 0 -0.421928 0.592496 -1.805167 7 1 0 -0.013437 -1.534512 -0.497602 8 1 0 0.467065 -0.582848 0.892228 9 6 0 3.259488 1.506024 -0.909321 10 1 0 3.806753 2.317572 -0.468940 11 1 0 3.180464 1.511127 -1.981359 12 6 0 2.711985 0.559996 -0.176742 13 6 0 1.923595 -0.606357 -0.716928 14 1 0 2.807922 0.592495 0.895845 15 1 0 2.399431 -1.534512 -0.411720 16 1 0 1.918929 -0.582848 -1.801551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315827 2.091165 2.093027 0.000000 5 C 2.506746 3.486710 2.768075 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198776 4.101510 3.514213 2.130697 1.086758 8 H 2.637528 3.708392 2.451231 2.138932 1.084887 9 C 4.231832 4.773178 4.512248 3.712394 3.577688 10 H 4.773178 5.227590 4.918965 4.498683 4.450904 11 H 4.512248 4.918965 5.012318 3.841787 3.882270 12 C 3.712394 4.498684 3.841787 3.088406 2.534022 13 C 3.577687 4.450904 3.882269 2.534021 1.552492 14 H 3.897422 4.758481 3.721849 3.531888 2.850087 15 H 4.486247 5.425240 4.656013 3.452222 2.159091 16 H 3.925124 4.628038 4.472670 2.736505 2.170581 6 7 8 9 10 6 H 0.000000 7 H 2.529971 0.000000 8 H 3.073708 1.751620 0.000000 9 C 3.897422 4.486247 3.925123 0.000000 10 H 4.758480 5.425240 4.628037 1.073333 0.000000 11 H 3.721848 4.656013 4.472669 1.074959 1.824829 12 C 3.531888 3.452222 2.736504 1.315827 2.091165 13 C 2.850086 2.159090 2.170579 2.506747 3.486709 14 H 4.210392 3.798147 2.619362 2.072938 2.415821 15 H 3.798147 2.414396 2.517932 3.198775 4.101510 16 H 2.619362 2.517933 3.060123 2.637529 3.708392 11 12 13 14 15 11 H 0.000000 12 C 2.093028 0.000000 13 C 2.768076 1.507892 0.000000 14 H 3.043185 1.077359 2.195522 0.000000 15 H 3.514213 2.130697 1.086758 2.529970 0.000000 16 H 2.451231 2.138933 1.084888 3.073709 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105897 -1.025076 -0.205664 2 1 0 -2.596903 -1.836625 0.296679 3 1 0 -2.154932 -1.030179 -1.279491 4 6 0 -1.475154 -0.079048 0.456600 5 6 0 -0.756605 1.087305 -0.173515 6 1 0 -1.442846 -0.111547 1.532985 7 1 0 -1.192764 2.015460 0.186118 8 1 0 -0.880966 1.063796 -1.250994 9 6 0 2.105897 -1.025076 0.205664 10 1 0 2.596903 -1.836624 -0.296678 11 1 0 2.154933 -1.030178 1.279492 12 6 0 1.475154 -0.079048 -0.456601 13 6 0 0.756604 1.087305 0.173515 14 1 0 1.442847 -0.111547 -1.532985 15 1 0 1.192764 2.015460 -0.186119 16 1 0 0.880967 1.063797 1.250995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326654 2.2748281 1.8233886 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 219.2355334294 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) = -231.691578815 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 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548312 -0.078620 -0.040426 2 H 0.396277 0.467700 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548312 -0.051179 -0.054759 5.267896 0.268844 0.398272 5 C -0.078620 0.002621 -0.002003 0.268844 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387636 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 10 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 11 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 12 C 0.000818 0.000007 0.000060 0.001074 -0.091708 0.000144 13 C 0.000742 -0.000071 -0.000006 -0.091708 0.246644 -0.000211 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 16 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 7 8 9 10 11 12 1 C 0.000915 0.001887 -0.000011 0.000009 0.000002 0.000818 2 H -0.000063 0.000054 0.000009 0.000000 0.000000 0.000007 3 H 0.000067 0.002350 0.000002 0.000000 0.000000 0.000060 4 C -0.048455 -0.049950 0.000818 0.000007 0.000060 0.001074 5 C 0.387636 0.391173 0.000742 -0.000071 -0.000006 -0.091708 6 H -0.000441 0.002264 0.000025 0.000000 0.000032 0.000144 7 H 0.504488 -0.023300 -0.000048 0.000001 0.000000 0.003914 8 H -0.023300 0.500305 0.000118 0.000000 0.000006 -0.001501 9 C -0.000048 0.000118 5.185862 0.396277 0.399826 0.548312 10 H 0.000001 0.000000 0.396277 0.467699 -0.021811 -0.051179 11 H 0.000000 0.000006 0.399826 -0.021811 0.471516 -0.054759 12 C 0.003914 -0.001501 0.548312 -0.051179 -0.054759 5.267896 13 C -0.044728 -0.041275 -0.078620 0.002621 -0.002003 0.268845 14 H -0.000032 0.001932 -0.040426 -0.002170 0.002328 0.398272 15 H -0.001539 -0.000989 0.000915 -0.000063 0.000067 -0.048455 16 H -0.000989 0.002894 0.001887 0.000054 0.002350 -0.049950 13 14 15 16 1 C 0.000742 0.000025 -0.000048 0.000118 2 H -0.000071 0.000000 0.000001 0.000000 3 H -0.000006 0.000032 0.000000 0.000006 4 C -0.091708 0.000144 0.003914 -0.001501 5 C 0.246644 -0.000211 -0.044728 -0.041275 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.044728 -0.000032 -0.001539 -0.000989 8 H -0.041275 0.001932 -0.000989 0.002894 9 C -0.078620 -0.040426 0.000915 0.001887 10 H 0.002621 -0.002170 -0.000063 0.000054 11 H -0.002003 0.002328 0.000067 0.002350 12 C 0.268845 0.398272 -0.048455 -0.049950 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504488 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500306 Mulliken charges: 1 1 C -0.415688 2 H 0.208624 3 H 0.202393 4 C -0.191790 5 C -0.457340 6 H 0.217192 7 H 0.222575 8 H 0.214034 9 C -0.415688 10 H 0.208625 11 H 0.202393 12 C -0.191790 13 C -0.457339 14 H 0.217192 15 H 0.222575 16 H 0.214033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025402 5 C -0.020731 9 C -0.004670 12 C 0.025402 13 C -0.020731 Electronic spatial extent (au): = 723.6992 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= -42.0072 YY= -38.1960 ZZ= -36.2615 XY= 0.0000 XZ= 0.0930 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1856 YY= 0.6256 ZZ= 2.5600 XY= 0.0000 XZ= 0.0930 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8839 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7077 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8408 YYYY= -258.8018 ZZZZ= -93.3983 XXXY= 0.0000 XXXZ= 1.9627 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8196 ZZZY= 0.0000 XXYY= -133.4802 XXZZ= -116.6369 YYZZ= -61.2686 XXYZ= 0.0000 YYXZ= -3.0795 ZZXY= 0.0000 N-N= 2.192355334294D+02 E-N=-9.767323562656D+02 KE= 2.312753294426D+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 -0.000028063 -0.000377463 0.000026930 2 1 -0.000012063 -0.000008397 0.000029371 3 1 -0.000039585 -0.000076272 -0.000339717 4 6 -0.000154680 0.000370116 0.000098731 5 6 -0.000016598 0.000000155 -0.000031227 6 1 0.000028256 0.000064006 0.000328796 7 1 0.000014867 0.000029564 -0.000000549 8 1 -0.000009217 -0.000001727 -0.000039658 9 6 0.000027668 -0.000378079 -0.000027987 10 1 0.000012505 -0.000007750 -0.000028969 11 1 0.000039573 -0.000076304 0.000340454 12 6 0.000154270 0.000369797 -0.000099774 13 6 0.000017226 0.000000217 0.000030824 14 1 -0.000028185 0.000064070 -0.000328070 15 1 -0.000015122 0.000029746 0.000000472 16 1 0.000009148 -0.000001680 0.000040374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378079 RMS 0.000152171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772509 RMS 0.000213806 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 0.27440 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 --- 0.62983 0.62983 RFO step: Lambda=-5.23132191D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651008 RMS(Int)= 0.00022599 Iteration 2 RMS(Cart)= 0.00033096 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 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R2 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R15 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A5 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A14 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A15 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A16 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A17 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A18 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A21 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A22 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A23 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D2 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D5 2.11217 -0.00022 0.00000 -0.02267 -0.02267 2.08950 D6 0.05406 -0.00006 0.00000 -0.02081 -0.02081 0.03325 D7 -2.07406 -0.00027 0.00000 -0.02387 -0.02387 -2.09793 D8 -1.03727 -0.00011 0.00000 -0.01637 -0.01637 -1.05364 D9 -3.09538 0.00005 0.00000 -0.01451 -0.01451 -3.10989 D10 1.05969 -0.00016 0.00000 -0.01757 -0.01757 1.04212 D11 1.17270 -0.00001 0.00000 -0.01510 -0.01509 1.15761 D12 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02050 D13 -0.96146 -0.00009 0.00000 -0.01730 -0.01730 -0.97876 D14 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02050 D15 -0.89944 0.00006 0.00000 -0.01598 -0.01598 -0.91542 D16 1.14407 -0.00006 0.00000 -0.01774 -0.01775 1.12632 D17 -0.96146 -0.00009 0.00000 -0.01730 -0.01730 -0.97876 D18 1.14407 -0.00006 0.00000 -0.01774 -0.01775 1.12632 D19 -3.09561 -0.00018 0.00000 -0.01951 -0.01951 -3.11513 D20 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D21 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D22 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D23 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D24 -2.07406 -0.00027 0.00000 -0.02387 -0.02387 -2.09793 D25 2.11217 -0.00022 0.00000 -0.02267 -0.02267 2.08950 D26 0.05406 -0.00006 0.00000 -0.02082 -0.02082 0.03325 D27 1.05969 -0.00016 0.00000 -0.01757 -0.01757 1.04212 D28 -1.03727 -0.00011 0.00000 -0.01637 -0.01637 -1.05364 D29 -3.09538 0.00005 0.00000 -0.01451 -0.01451 -3.10989 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082547 0.001800 NO RMS Displacement 0.026448 0.001200 NO Predicted change in Energy=-2.635342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897421 1.495547 0.013541 2 1 0 -1.446129 2.309635 -0.420269 3 1 0 -0.838152 1.479297 1.086245 4 6 0 -0.326887 0.570184 -0.727125 5 6 0 0.461188 -0.600213 -0.195130 6 1 0 -0.406922 0.621186 -1.799817 7 1 0 -0.013731 -1.525452 -0.510288 8 1 0 0.460962 -0.586685 0.889613 9 6 0 3.283415 1.495547 -0.922862 10 1 0 3.832123 2.309634 -0.489053 11 1 0 3.224146 1.479297 -1.995567 12 6 0 2.712881 0.570184 -0.182197 13 6 0 1.924806 -0.600213 -0.714192 14 1 0 2.792916 0.621185 0.890496 15 1 0 2.399724 -1.525452 -0.399035 16 1 0 1.925032 -0.586685 -1.798935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.074463 1.824467 0.000000 4 C 1.315443 2.091064 2.091934 0.000000 5 C 2.506306 3.486511 2.766689 1.507949 0.000000 6 H 2.072044 2.415360 3.041656 1.076883 2.195553 7 H 3.190884 4.094845 3.501015 2.129971 1.086710 8 H 2.635981 3.706947 2.448397 2.138433 1.084827 9 C 4.284418 4.825341 4.585203 3.732142 3.589815 10 H 4.825342 5.278700 4.998249 4.514391 4.462825 11 H 4.585203 4.998248 5.099003 3.878823 3.898701 12 C 3.732142 4.514391 3.878823 3.088225 2.537739 13 C 3.589815 4.462825 3.898702 2.537739 1.552934 14 H 3.892575 4.747469 3.736219 3.514607 2.847341 15 H 4.490860 5.431292 4.660303 3.454525 2.157677 16 H 3.948037 4.653398 4.497525 2.749229 2.171454 6 7 8 9 10 6 H 0.000000 7 H 2.534865 0.000000 8 H 3.073306 1.751096 0.000000 9 C 3.892575 4.490860 3.948037 0.000000 10 H 4.747469 5.431292 4.653398 1.073317 0.000000 11 H 3.736218 4.660302 4.497525 1.074463 1.824467 12 C 3.514607 3.454525 2.749230 1.315443 2.091065 13 C 2.847341 2.157676 2.171454 2.506307 3.486511 14 H 4.180519 3.800988 2.626206 2.072044 2.415361 15 H 3.800988 2.416018 2.510119 3.190884 4.094846 16 H 2.626206 2.510119 3.061339 2.635981 3.706946 11 12 13 14 15 11 H 0.000000 12 C 2.091934 0.000000 13 C 2.766689 1.507949 0.000000 14 H 3.041656 1.076883 2.195553 0.000000 15 H 3.501015 2.129971 1.086710 2.534865 0.000000 16 H 2.448396 2.138432 1.084827 3.073306 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 -2.132594 -1.013326 -0.202737 2 1 0 -2.622657 -1.827413 0.296372 3 1 0 -2.208125 -0.997076 -1.274419 4 6 0 -1.473799 -0.087963 0.460651 5 6 0 -0.758549 1.082434 -0.165845 6 1 0 -1.418872 -0.138964 1.534922 7 1 0 -1.190262 2.007674 0.206305 8 1 0 -0.894613 1.068906 -1.242021 9 6 0 2.132594 -1.013326 0.202737 10 1 0 2.622658 -1.827413 -0.296371 11 1 0 2.208124 -0.997076 1.274419 12 6 0 1.473799 -0.087963 -0.460651 13 6 0 0.758549 1.082434 0.165845 14 1 0 1.418873 -0.138964 -1.534922 15 1 0 1.190262 2.007674 -0.206304 16 1 0 0.894613 1.068906 1.242021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983002 2.2417098 1.8083426 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 219.0090320082 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\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_opt_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002297 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) = -231.691618476 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 -0.000224753 -0.000047211 0.000103743 2 1 -0.000017757 -0.000027908 0.000005468 3 1 0.000064702 0.000068250 0.000060659 4 6 0.000057900 -0.000115055 -0.000127425 5 6 0.000301682 0.000002134 -0.000120568 6 1 0.000208887 0.000138991 -0.000027439 7 1 -0.000057807 -0.000066734 0.000017024 8 1 0.000114857 0.000047529 0.000024245 9 6 0.000224766 -0.000047132 -0.000103717 10 1 0.000017710 -0.000027979 -0.000005471 11 1 -0.000064679 0.000068254 -0.000060715 12 6 -0.000057927 -0.000115158 0.000127502 13 6 -0.000301628 0.000002217 0.000120591 14 1 -0.000208873 0.000139011 0.000027406 15 1 0.000057804 -0.000066719 -0.000017004 16 1 -0.000114886 0.000047511 -0.000024300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301682 RMS 0.000112430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443452 RMS 0.000085294 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= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5688D-01 Trust test= 1.50D+00 RLast= 8.56D-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 --- 0.04289 0.05425 0.05529 0.09217 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 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82072855D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04769 -1.04769 Iteration 1 RMS(Cart)= 0.05563689 RMS(Int)= 0.00120879 Iteration 2 RMS(Cart)= 0.00165826 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R2 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R10 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R13 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R14 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R15 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A5 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A14 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A15 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A16 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A17 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A18 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A21 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A22 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A23 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D2 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D5 2.08950 -0.00008 -0.02375 -0.02648 -0.05023 2.03927 D6 0.03325 -0.00011 -0.02181 -0.02774 -0.04955 -0.01630 D7 -2.09793 -0.00009 -0.02501 -0.02614 -0.05115 -2.14908 D8 -1.05364 -0.00009 -0.01715 -0.02975 -0.04689 -1.10053 D9 -3.10989 -0.00013 -0.01520 -0.03100 -0.04621 3.12709 D10 1.04212 -0.00011 -0.01841 -0.02941 -0.04781 0.99430 D11 1.15761 -0.00006 -0.01581 -0.02526 -0.04106 1.11655 D12 -3.02050 -0.00003 -0.01628 -0.02413 -0.04040 -3.06090 D13 -0.97876 -0.00004 -0.01813 -0.02391 -0.04203 -1.02079 D14 -3.02050 -0.00003 -0.01628 -0.02413 -0.04040 -3.06090 D15 -0.91542 0.00000 -0.01674 -0.02300 -0.03974 -0.95516 D16 1.12632 -0.00001 -0.01859 -0.02277 -0.04137 1.08495 D17 -0.97876 -0.00004 -0.01813 -0.02390 -0.04203 -1.02079 D18 1.12632 -0.00001 -0.01859 -0.02277 -0.04137 1.08495 D19 -3.11513 -0.00002 -0.02044 -0.02255 -0.04300 3.12506 D20 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D21 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D22 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D23 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D24 -2.09793 -0.00009 -0.02501 -0.02614 -0.05115 -2.14908 D25 2.08950 -0.00008 -0.02375 -0.02648 -0.05023 2.03927 D26 0.03325 -0.00011 -0.02181 -0.02774 -0.04955 -0.01630 D27 1.04212 -0.00011 -0.01841 -0.02941 -0.04781 0.99430 D28 -1.05364 -0.00009 -0.01715 -0.02975 -0.04690 -1.10053 D29 -3.10989 -0.00013 -0.01520 -0.03101 -0.04621 3.12709 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158927 0.001800 NO RMS Displacement 0.055363 0.001200 NO Predicted change in Energy=-3.710922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937461 1.473360 0.042866 2 1 0 -1.480977 2.298477 -0.376249 3 1 0 -0.922251 1.408847 1.115035 4 6 0 -0.320434 0.592159 -0.714118 5 6 0 0.459751 -0.591899 -0.201299 6 1 0 -0.355307 0.691771 -1.785449 7 1 0 -0.016215 -1.508865 -0.538932 8 1 0 0.450793 -0.600351 0.883482 9 6 0 3.323456 1.473359 -0.952189 10 1 0 3.866972 2.298477 -0.533071 11 1 0 3.308246 1.408847 -2.024356 12 6 0 2.706428 0.592158 -0.195205 13 6 0 1.926244 -0.591899 -0.708023 14 1 0 2.741299 0.691771 0.876127 15 1 0 2.402208 -1.508865 -0.370391 16 1 0 1.935200 -0.600351 -1.792804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073259 0.000000 3 H 1.074216 1.824156 0.000000 4 C 1.315395 2.091061 2.091641 0.000000 5 C 2.505417 3.485873 2.765077 1.507868 0.000000 6 H 2.071840 2.415467 3.041123 1.076517 2.195828 7 H 3.175035 4.082627 3.474126 2.130150 1.086906 8 H 2.633280 3.704304 2.444534 2.137568 1.084851 9 C 4.375563 4.908676 4.722669 3.756478 3.609700 10 H 4.908676 5.350247 5.142407 4.525336 4.480346 11 H 4.722669 5.142408 5.268101 3.943479 3.929434 12 C 3.756478 4.525336 3.943478 3.071020 2.539604 13 C 3.609700 4.480346 3.929434 2.539605 1.551570 14 H 3.852075 4.688024 3.740705 3.451524 2.830922 15 H 4.496425 5.438291 4.666001 3.456187 2.154660 16 H 3.990256 4.698947 4.545045 2.770114 2.170233 6 7 8 9 10 6 H 0.000000 7 H 2.551781 0.000000 8 H 3.072877 1.751215 0.000000 9 C 3.852077 4.496425 3.990257 0.000000 10 H 4.688026 5.438292 4.698947 1.073260 0.000000 11 H 3.740708 4.666001 4.545046 1.074215 1.824156 12 C 3.451524 3.456187 2.770114 1.315395 2.091062 13 C 2.830923 2.154660 2.170234 2.505416 3.485873 14 H 4.083253 3.801194 2.629839 2.071841 2.415467 15 H 3.801194 2.424288 2.491107 3.175035 4.082628 16 H 2.629839 2.491107 3.060388 2.633280 3.704304 11 12 13 14 15 11 H 0.000000 12 C 2.091641 0.000000 13 C 2.765077 1.507867 0.000000 14 H 3.041123 1.076518 2.195828 0.000000 15 H 3.474126 2.130150 1.086906 2.551782 0.000000 16 H 2.444534 2.137567 1.084850 3.072876 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 -2.179088 -0.989378 -0.194835 2 1 0 -2.658681 -1.814494 0.296142 3 1 0 -2.313901 -0.924865 -1.258603 4 6 0 -1.462304 -0.108176 0.468465 5 6 0 -0.761463 1.075882 -0.148377 6 1 0 -1.347077 -0.207788 1.534153 7 1 0 -1.185559 1.992847 0.252474 8 1 0 -0.921970 1.084333 -1.221256 9 6 0 2.179088 -0.989377 0.194835 10 1 0 2.658681 -1.814495 -0.296143 11 1 0 2.313902 -0.924864 1.258602 12 6 0 1.462304 -0.108176 -0.468465 13 6 0 0.761464 1.075881 0.148377 14 1 0 1.347075 -0.207790 -1.534153 15 1 0 1.185559 1.992847 -0.252474 16 1 0 0.921970 1.084333 1.221255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224592 2.1935135 1.7868416 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 218.7654939968 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\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_opt_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005287 0.000000 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691658997 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 -0.000081999 0.000239953 0.000003602 2 1 -0.000050709 -0.000026589 -0.000027727 3 1 -0.000015651 0.000021017 0.000289142 4 6 0.000169468 -0.000181214 -0.000190814 5 6 0.000288907 -0.000158523 0.000044126 6 1 0.000112568 0.000087454 -0.000238765 7 1 -0.000168501 -0.000020925 0.000145510 8 1 0.000027238 0.000038848 0.000059687 9 6 0.000082340 0.000240532 -0.000002714 10 1 0.000050345 -0.000027140 0.000027400 11 1 0.000015680 0.000021007 -0.000289757 12 6 -0.000169212 -0.000180891 0.000191657 13 6 -0.000289442 -0.000158576 -0.000043747 14 1 -0.000112591 0.000087357 0.000238130 15 1 0.000168721 -0.000021111 -0.000145446 16 1 -0.000027160 0.000038801 -0.000060283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289757 RMS 0.000143578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546725 RMS 0.000156953 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2869D-01 Trust test= 1.09D+00 RLast= 2.10D-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 --- 0.04285 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 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40100 Eigenvalues --- 0.62983 0.67086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00217532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14483 -0.37606 0.23123 Iteration 1 RMS(Cart)= 0.00839359 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R2 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 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 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R10 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.03432 0.00024 0.00011 0.00031 0.00041 2.03474 R14 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R15 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A5 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A16 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A17 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A18 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.88856 0.00030 0.00017 0.00151 0.00168 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 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D2 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D5 2.03927 -0.00004 -0.00203 -0.01075 -0.01279 2.02648 D6 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D7 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D8 -1.10053 -0.00008 -0.00301 -0.00976 -0.01276 -1.11330 D9 3.12709 -0.00009 -0.00334 -0.00888 -0.01221 3.11487 D10 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D11 1.11655 0.00001 -0.00246 0.00796 0.00550 1.12205 D12 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D13 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D14 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D15 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D16 1.08495 0.00003 -0.00189 0.00819 0.00631 1.09126 D17 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D18 1.08495 0.00003 -0.00189 0.00819 0.00631 1.09126 D19 3.12506 0.00013 -0.00172 0.00871 0.00700 3.13206 D20 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D21 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D23 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D24 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D25 2.03927 -0.00004 -0.00203 -0.01075 -0.01279 2.02648 D26 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D27 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D28 -1.10053 -0.00008 -0.00301 -0.00976 -0.01276 -1.11330 D29 3.12709 -0.00009 -0.00334 -0.00888 -0.01221 3.11487 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027234 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.931181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945423 1.470006 0.044125 2 1 0 -1.490907 2.293398 -0.375877 3 1 0 -0.936663 1.402241 1.116447 4 6 0 -0.320686 0.593292 -0.712114 5 6 0 0.460970 -0.589619 -0.198287 6 1 0 -0.349770 0.696129 -1.783535 7 1 0 -0.017123 -1.507454 -0.530692 8 1 0 0.456114 -0.594494 0.886619 9 6 0 3.331417 1.470006 -0.953447 10 1 0 3.876901 2.293398 -0.533444 11 1 0 3.322658 1.402240 -2.025768 12 6 0 2.706680 0.593292 -0.197208 13 6 0 1.925024 -0.589619 -0.711036 14 1 0 2.735763 0.696129 0.874213 15 1 0 2.403117 -1.507454 -0.378630 16 1 0 1.929880 -0.594494 -1.795941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.074497 1.824384 0.000000 4 C 1.315607 2.091132 2.092238 0.000000 5 C 2.505745 3.486137 2.765756 1.508073 0.000000 6 H 2.072203 2.415567 3.041863 1.076737 2.196237 7 H 3.171344 4.079520 3.467700 2.130304 1.086963 8 H 2.633678 3.704687 2.445321 2.137802 1.084927 9 C 4.391641 4.926091 4.744002 3.763606 3.612726 10 H 4.926091 5.370120 5.165917 4.532331 4.482488 11 H 4.744003 5.165918 5.292951 3.956519 3.936553 12 C 3.763605 4.532331 3.956518 3.070843 2.538206 13 C 3.612725 4.482488 3.936553 2.538207 1.551246 14 H 3.852150 4.688148 3.747530 3.445126 2.824551 15 H 4.500745 5.441498 4.675009 3.455929 2.155662 16 H 3.989406 4.696625 4.548188 2.765965 2.170304 6 7 8 9 10 6 H 0.000000 7 H 2.556569 0.000000 8 H 3.073251 1.751062 0.000000 9 C 3.852151 4.500745 3.989407 0.000000 10 H 4.688149 5.441499 4.696625 1.073280 0.000000 11 H 3.747532 4.675009 4.548189 1.074497 1.824384 12 C 3.445126 3.455929 2.765965 1.315607 2.091132 13 C 2.824551 2.155662 2.170304 2.505745 3.486137 14 H 4.072362 3.795776 2.619668 2.072203 2.415566 15 H 3.795777 2.425012 2.495029 3.171344 4.079520 16 H 2.619669 2.495029 3.060737 2.633678 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.092238 0.000000 13 C 2.765756 1.508072 0.000000 14 H 3.041863 1.076738 2.196237 0.000000 15 H 3.467700 2.130304 1.086963 2.556570 0.000000 16 H 2.445322 2.137802 1.084927 3.073251 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 -2.187396 -0.986011 -0.192158 2 1 0 -2.668182 -1.809403 0.300589 3 1 0 -2.329983 -0.918246 -1.254994 4 6 0 -1.462233 -0.109296 0.468396 5 6 0 -0.760871 1.073614 -0.150553 6 1 0 -1.339894 -0.212133 1.533206 7 1 0 -1.187296 1.991449 0.245967 8 1 0 -0.918713 1.078489 -1.223926 9 6 0 2.187396 -0.986010 0.192158 10 1 0 2.668182 -1.809403 -0.300589 11 1 0 2.329984 -0.918245 1.254994 12 6 0 1.462233 -0.109296 -0.468395 13 6 0 0.760871 1.073614 0.150553 14 1 0 1.339893 -0.212134 -1.533206 15 1 0 1.187296 1.991449 -0.245968 16 1 0 0.918713 1.078489 1.223925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477765 2.1837427 1.7825008 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 218.7038461733 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\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_opt_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000485 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) = -231.691665669 A.U. after 9 cycles NFock= 9 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 -0.000118906 0.000005705 -0.000014485 2 1 0.000019647 0.000013570 -0.000007926 3 1 0.000047939 0.000042465 0.000073389 4 6 0.000034009 0.000024333 -0.000008534 5 6 0.000180618 -0.000140415 -0.000090399 6 1 0.000071117 0.000028525 -0.000064638 7 1 -0.000072797 0.000001417 0.000049191 8 1 0.000035601 0.000024404 0.000001815 9 6 0.000118963 0.000005844 0.000014745 10 1 -0.000019738 0.000013428 0.000007827 11 1 -0.000047927 0.000042454 -0.000073555 12 6 -0.000033873 0.000024469 0.000008769 13 6 -0.000180819 -0.000140456 0.000090480 14 1 -0.000071130 0.000028489 0.000064479 15 1 0.000072866 0.000001380 -0.000049173 16 1 -0.000035568 0.000024388 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180819 RMS 0.000066626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266744 RMS 0.000073113 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3933D-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 0.03511 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 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 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 0.37787 Eigenvalues --- 0.62983 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61336878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 0.00446 -0.47953 0.33738 Iteration 1 RMS(Cart)= 0.00230077 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 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 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R2 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 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 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R13 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R14 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R15 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A5 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A15 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A17 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A18 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.89024 0.00015 0.00066 0.00096 0.00162 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 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03134 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D8 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D9 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00052 -0.00079 -0.00028 -0.94982 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D24 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D25 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D26 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03134 D27 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D28 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D29 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944028 1.470025 0.044310 2 1 0 -1.487377 2.294717 -0.375937 3 1 0 -0.936527 1.401810 1.116710 4 6 0 -0.318817 0.593375 -0.711718 5 6 0 0.461231 -0.590894 -0.198010 6 1 0 -0.345262 0.697791 -1.783144 7 1 0 -0.018548 -1.508182 -0.529536 8 1 0 0.457083 -0.595143 0.886905 9 6 0 3.330022 1.470025 -0.953632 10 1 0 3.873372 2.294717 -0.533384 11 1 0 3.322522 1.401810 -2.026032 12 6 0 2.704811 0.593375 -0.197604 13 6 0 1.924763 -0.590894 -0.711312 14 1 0 2.731255 0.697790 0.873822 15 1 0 2.404541 -1.508182 -0.379787 16 1 0 1.928911 -0.595142 -1.796228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.074594 1.824477 0.000000 4 C 1.315668 2.091135 2.092434 0.000000 5 C 2.506164 3.486472 2.766421 1.508266 0.000000 6 H 2.072306 2.415540 3.042103 1.076826 2.196313 7 H 3.171046 4.079595 3.467112 2.130703 1.086974 8 H 2.634008 3.704995 2.445972 2.137801 1.084932 9 C 4.389008 4.921502 4.742827 3.760461 3.612246 10 H 4.921502 5.363061 5.162870 4.527783 4.481287 11 H 4.742828 5.162870 5.293045 3.954787 3.936943 12 C 3.760460 4.527782 3.954786 3.067025 2.536956 13 C 3.612245 4.481287 3.936943 2.536956 1.550937 14 H 3.846056 4.680698 3.742629 3.439154 2.821798 15 H 4.501388 5.441424 4.676569 3.455923 2.156598 16 H 3.988267 4.694629 4.547940 2.764239 2.169886 6 7 8 9 10 6 H 0.000000 7 H 2.558240 0.000000 8 H 3.073206 1.751049 0.000000 9 C 3.846056 4.501388 3.988267 0.000000 10 H 4.680699 5.441424 4.694629 1.073291 0.000000 11 H 3.742630 4.676569 4.547940 1.074594 1.824477 12 C 3.439155 3.455923 2.764239 1.315668 2.091135 13 C 2.821798 2.156598 2.169886 2.506164 3.486472 14 H 4.065025 3.794357 2.616048 2.072306 2.415540 15 H 3.794357 2.427712 2.496146 3.171046 4.079595 16 H 2.616048 2.496146 3.060307 2.634008 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.092434 0.000000 13 C 2.766421 1.508266 0.000000 14 H 3.042103 1.076826 2.196312 0.000000 15 H 3.467112 2.130703 1.086974 2.558240 0.000000 16 H 2.445972 2.137801 1.084932 3.073206 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 -2.186134 -0.986285 -0.191478 2 1 0 -2.664533 -1.810977 0.301443 3 1 0 -2.330494 -0.918070 -1.254144 4 6 0 -1.460211 -0.109635 0.468448 5 6 0 -0.760725 1.074635 -0.150495 6 1 0 -1.334743 -0.214050 1.532830 7 1 0 -1.188750 1.991922 0.245600 8 1 0 -0.918388 1.078883 -1.223901 9 6 0 2.186134 -0.986285 0.191478 10 1 0 2.664534 -1.810976 -0.301443 11 1 0 2.330495 -0.918069 1.254144 12 6 0 1.460211 -0.109635 -0.468447 13 6 0 0.760725 1.074635 0.150495 14 1 0 1.334743 -0.214050 -1.532830 15 1 0 1.188750 1.991922 -0.245600 16 1 0 0.918387 1.078883 1.223901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429688 2.1870272 1.7840762 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 218.7375907399 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\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_opt_fromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000189 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000026263 0.000001766 0.000005411 2 1 -0.000004030 -0.000010667 -0.000000972 3 1 -0.000009107 -0.000002191 -0.000002248 4 6 -0.000021423 0.000030474 -0.000009450 5 6 0.000047422 -0.000021644 0.000011058 6 1 0.000006396 -0.000008947 -0.000002263 7 1 0.000014039 0.000013072 -0.000010011 8 1 0.000002221 -0.000001864 0.000010949 9 6 -0.000026289 0.000001741 -0.000005441 10 1 0.000004041 -0.000010651 0.000000980 11 1 0.000009111 -0.000002192 0.000002264 12 6 0.000021435 0.000030479 0.000009441 13 6 -0.000047412 -0.000021653 -0.000011091 14 1 -0.000006396 -0.000008948 0.000002290 15 1 -0.000014046 0.000013088 0.000010013 16 1 -0.000002225 -0.000001865 -0.000010930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047422 RMS 0.000015793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057482 RMS 0.000010084 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=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5093D-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 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 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 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68045472D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.14252 -0.00099 -0.07224 0.04196 Iteration 1 RMS(Cart)= 0.00082366 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 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 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 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 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A5 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 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 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A17 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A18 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 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 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D9 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D24 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D27 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D28 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D29 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.555449D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944455 1.469765 0.044736 2 1 0 -1.487842 2.294506 -0.375349 3 1 0 -0.937796 1.400770 1.117090 4 6 0 -0.318596 0.593745 -0.711473 5 6 0 0.461284 -0.590783 -0.198033 6 1 0 -0.344346 0.698804 -1.782854 7 1 0 -0.018517 -1.507884 -0.529987 8 1 0 0.457058 -0.595423 0.886895 9 6 0 3.330449 1.469765 -0.954057 10 1 0 3.873836 2.294505 -0.533972 11 1 0 3.323791 1.400770 -2.026411 12 6 0 2.704590 0.593744 -0.197849 13 6 0 1.924710 -0.590783 -0.711289 14 1 0 2.730339 0.698803 0.873532 15 1 0 2.404510 -1.507884 -0.379335 16 1 0 1.928935 -0.595423 -1.796217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 4.390033 4.922502 4.744716 3.760557 3.612414 10 H 4.922502 5.364024 5.164937 4.527757 4.481435 11 H 4.744716 5.164938 5.295538 3.955672 3.937410 12 C 3.760557 4.527757 3.955671 3.066507 2.536834 13 C 3.612414 4.481434 3.937409 2.536834 1.550822 14 H 3.845178 4.679639 3.742632 3.437919 2.821329 15 H 4.501311 5.441378 4.676598 3.455788 2.156403 16 H 3.988794 4.695202 4.548659 2.764451 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845179 4.501311 3.988795 0.000000 10 H 4.679640 5.441378 4.695202 1.073284 0.000000 11 H 3.742633 4.676598 4.548659 1.074592 1.824469 12 C 3.437919 3.455788 2.764451 1.315660 2.091101 13 C 2.821329 2.156403 2.169842 2.506171 3.486462 14 H 4.063259 3.794146 2.615914 2.072341 2.415557 15 H 3.794146 2.427706 2.495695 3.170814 4.079337 16 H 2.615914 2.495695 3.060313 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.665005 -1.810717 0.301554 3 1 0 -2.332100 -0.916982 -1.253791 4 6 0 -1.459917 -0.109956 0.468518 5 6 0 -0.760705 1.074571 -0.150300 6 1 0 -1.333516 -0.215015 1.532728 7 1 0 -1.188598 1.991672 0.246322 8 1 0 -0.918699 1.079211 -1.223671 9 6 0 2.186663 -0.985977 0.191324 10 1 0 2.665005 -1.810717 -0.301554 11 1 0 2.332100 -0.916981 1.253791 12 6 0 1.459917 -0.109956 -0.468518 13 6 0 0.760705 1.074571 0.150300 14 1 0 1.333515 -0.215015 -1.532728 15 1 0 1.188598 1.991672 -0.246323 16 1 0 0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866100 1.7839108 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 218.7382870634 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\kk2311\Desktop\Physical computational\chair and boat TS\IRC\KK_opt_fromIRC.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 -0.000005293 -0.000006968 -0.000000131 2 1 0.000002850 0.000003110 0.000000023 3 1 0.000002301 0.000001717 -0.000001495 4 6 -0.000014623 0.000007105 0.000002989 5 6 0.000009269 -0.000004942 -0.000002039 6 1 0.000003531 -0.000002596 0.000001130 7 1 -0.000004074 0.000001320 -0.000000556 8 1 -0.000001417 0.000001255 -0.000002360 9 6 0.000005292 -0.000006972 0.000000126 10 1 -0.000002848 0.000003113 -0.000000022 11 1 -0.000002301 0.000001718 0.000001498 12 6 0.000014623 0.000007110 -0.000002988 13 6 -0.000009266 -0.000004949 0.000002033 14 1 -0.000003531 -0.000002598 -0.000001129 15 1 0.000004071 0.000001320 0.000000557 16 1 0.000001417 0.000001257 0.000002364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014623 RMS 0.000004748 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 0.000003235 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= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-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 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60975638D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84594 0.15558 -0.00229 0.00475 -0.00398 Iteration 1 RMS(Cart)= 0.00009064 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 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 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 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 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 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A17 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A18 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 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 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 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 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D27 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D28 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D29 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409932D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,5,13) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.389 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8623 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7048 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3201 -DE/DX = 0.0 ! ! A19 A(5,13,12) 112.0405 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.389 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5498 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9836 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8392 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1143 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3267 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7198 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9106 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 64.1694 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8392 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1143 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7198 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8382 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 56.1091 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0448 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944455 1.469765 0.044736 2 1 0 -1.487842 2.294506 -0.375349 3 1 0 -0.937796 1.400770 1.117090 4 6 0 -0.318596 0.593745 -0.711473 5 6 0 0.461284 -0.590783 -0.198033 6 1 0 -0.344346 0.698804 -1.782854 7 1 0 -0.018517 -1.507884 -0.529987 8 1 0 0.457058 -0.595423 0.886895 9 6 0 3.330449 1.469765 -0.954057 10 1 0 3.873836 2.294505 -0.533972 11 1 0 3.323791 1.400770 -2.026411 12 6 0 2.704590 0.593744 -0.197849 13 6 0 1.924710 -0.590783 -0.711289 14 1 0 2.730339 0.698803 0.873532 15 1 0 2.404510 -1.507884 -0.379335 16 1 0 1.928935 -0.595423 -1.796217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 4.390033 4.922502 4.744716 3.760557 3.612414 10 H 4.922502 5.364024 5.164937 4.527757 4.481435 11 H 4.744716 5.164938 5.295538 3.955672 3.937410 12 C 3.760557 4.527757 3.955671 3.066507 2.536834 13 C 3.612414 4.481434 3.937409 2.536834 1.550822 14 H 3.845178 4.679639 3.742632 3.437919 2.821329 15 H 4.501311 5.441378 4.676598 3.455788 2.156403 16 H 3.988794 4.695202 4.548659 2.764451 2.169842 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 3.845179 4.501311 3.988795 0.000000 10 H 4.679640 5.441378 4.695202 1.073284 0.000000 11 H 3.742633 4.676598 4.548659 1.074592 1.824469 12 C 3.437919 3.455788 2.764451 1.315660 2.091101 13 C 2.821329 2.156403 2.169842 2.506171 3.486462 14 H 4.063259 3.794146 2.615914 2.072341 2.415557 15 H 3.794146 2.427706 2.495695 3.170814 4.079337 16 H 2.615914 2.495695 3.060313 2.634098 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042139 1.076828 2.196298 0.000000 15 H 3.466728 2.130687 1.086957 2.558380 0.000000 16 H 2.446098 2.137882 1.084947 3.073244 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 -2.186662 -0.985977 -0.191324 2 1 0 -2.665005 -1.810717 0.301554 3 1 0 -2.332100 -0.916982 -1.253791 4 6 0 -1.459917 -0.109956 0.468518 5 6 0 -0.760705 1.074571 -0.150300 6 1 0 -1.333516 -0.215015 1.532728 7 1 0 -1.188598 1.991672 0.246322 8 1 0 -0.918699 1.079211 -1.223671 9 6 0 2.186663 -0.985977 0.191324 10 1 0 2.665005 -1.810717 -0.301554 11 1 0 2.332100 -0.916981 1.253791 12 6 0 1.459917 -0.109956 -0.468518 13 6 0 0.760705 1.074571 0.150300 14 1 0 1.333515 -0.215015 -1.532728 15 1 0 1.188598 1.991672 -0.246323 16 1 0 0.918699 1.079212 1.223671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866100 1.7839108 ********************************************************************** 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 5.187656 0.396374 0.399978 0.549010 -0.078349 -0.040205 2 H 0.396374 0.467188 -0.021818 -0.051146 0.002631 -0.002165 3 H 0.399978 -0.021818 0.472004 -0.055068 -0.001964 0.002328 4 C 0.549010 -0.051146 -0.055068 5.266748 0.267077 0.398152 5 C -0.078349 0.002631 -0.001964 0.267077 5.458653 -0.041260 6 H -0.040205 -0.002165 0.002328 0.398152 -0.041260 0.461019 7 H 0.000533 -0.000064 0.000080 -0.048813 0.387702 -0.000154 8 H 0.001954 0.000056 0.002358 -0.050528 0.391223 0.002267 9 C -0.000064 0.000004 0.000000 0.000696 0.000848 0.000060 10 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 12 C 0.000696 0.000006 0.000027 0.001762 -0.090307 0.000186 13 C 0.000848 -0.000071 0.000001 -0.090307 0.248416 -0.000404 14 H 0.000060 0.000001 0.000028 0.000186 -0.000404 0.000019 15 H -0.000049 0.000001 0.000000 0.003923 -0.045026 -0.000024 16 H 0.000080 0.000001 0.000004 -0.001258 -0.041200 0.001946 7 8 9 10 11 12 1 C 0.000533 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002358 0.000000 0.000000 0.000000 0.000027 4 C -0.048813 -0.050528 0.000696 0.000006 0.000027 0.001762 5 C 0.387702 0.391223 0.000848 -0.000071 0.000001 -0.090307 6 H -0.000154 0.002267 0.000060 0.000001 0.000028 0.000186 7 H 0.503809 -0.023223 -0.000049 0.000001 0.000000 0.003923 8 H -0.023223 0.501007 0.000080 0.000001 0.000004 -0.001258 9 C -0.000049 0.000080 5.187656 0.396374 0.399978 0.549010 10 H 0.000001 0.000001 0.396374 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000004 0.399978 -0.021818 0.472004 -0.055068 12 C 0.003923 -0.001258 0.549010 -0.051146 -0.055068 5.266748 13 C -0.045026 -0.041200 -0.078349 0.002631 -0.001964 0.267077 14 H -0.000024 0.001946 -0.040205 -0.002165 0.002328 0.398152 15 H -0.001409 -0.001294 0.000533 -0.000064 0.000080 -0.048813 16 H -0.001294 0.002908 0.001954 0.000056 0.002358 -0.050528 13 14 15 16 1 C 0.000848 0.000060 -0.000049 0.000080 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000001 0.000028 0.000000 0.000004 4 C -0.090307 0.000186 0.003923 -0.001258 5 C 0.248416 -0.000404 -0.045026 -0.041200 6 H -0.000404 0.000019 -0.000024 0.001946 7 H -0.045026 -0.000024 -0.001409 -0.001294 8 H -0.041200 0.001946 -0.001294 0.002908 9 C -0.078349 -0.040205 0.000533 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002358 12 C 0.267077 0.398152 -0.048813 -0.050528 13 C 5.458653 -0.041260 0.387702 0.391223 14 H -0.041260 0.461019 -0.000154 0.002267 15 H 0.387702 -0.000154 0.503809 -0.023223 16 H 0.391223 0.002267 -0.023223 0.501007 Mulliken charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.190465 5 C -0.457970 6 H 0.218208 7 H 0.224008 8 H 0.213698 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.190465 13 C -0.457970 14 H 0.218208 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 -0.007480 4 C 0.027743 5 C -0.020263 9 C -0.007480 12 C 0.027743 13 C -0.020263 Electronic spatial extent (au): = 735.8181 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= -712.1546 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382870634D+02 E-N=-9.757276541666D+02 KE= 2.312793206033D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|KK2311|28-Nov-2013 |0||# opt hf/3-21g geom=connectivity||KK_opt_fromIRC||0,1|C,-0.9444548 328,1.4697651324,0.0447355558|H,-1.4878418746,2.2945055991,-0.37534917 72|H,-0.9377964194,1.4007699843,1.1170897011|C,-0.318596484,0.59374462 15,-0.711472633|C,0.4612836804,-0.5907826763,-0.1980334897|H,-0.344345 6267,0.6988036552,-1.7828537452|H,-0.0185167893,-1.5078839453,-0.52998 72123|H,0.4570582777,-0.5954232088,0.8868950531|C,3.3304490969,1.46976 4858,-0.9540571675|H,3.8738362303,2.2945051464,-0.5339722143|H,3.32379 09552,1.4007698019,-2.0264113243|C,2.7045903405,0.593744429,-0.1978492 215|C,1.9247100655,-0.5907826633,-0.7112886564|H,2.7303392292,0.698803 3799,0.8735319042|H,2.4045104778,-1.5078840509,-0.3793351656|H,1.92893 54732,-0.595422943,-1.7962172071||Version=EM64W-G09RevD.01|State=1-A|H F=-231.691667|RMSD=4.747e-009|RMSF=4.748e-006|Dipole=0.,-0.1497263,0.| Quadrupole=-2.2073385,0.3270817,1.8802568,0.0000002,0.1180391,0.000000 3|PG=C01 [X(C6H10)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:59:55 2013.