Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11468. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\ IRC\1st approach\method 1.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.519 0.07675 -0.27783 H -1.61503 0.10923 -1.35041 C -2.06634 1.02285 0.45478 H -1.98721 1.02797 1.52681 H -2.61355 1.83445 0.01443 C -0.73069 -1.08968 0.26232 H -1.20664 -2.01779 -0.04285 H -0.72595 -1.06616 1.34694 C 1.51902 0.07645 0.27783 H 1.61505 0.10891 1.35041 C 0.73047 -1.08982 -0.26232 H 0.72573 -1.0663 -1.34694 H 1.20624 -2.01803 0.04285 C 2.06654 1.02245 -0.45478 H 2.61391 1.83393 -0.01443 H 1.98742 1.02758 -1.52681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.075 estimate D2E/DX2 ! ! R5 R(3,5) 1.0733 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,11) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0849 estimate D2E/DX2 ! ! R13 R(11,13) 1.0868 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8742 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8253 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3001 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.3343 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.0988 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.7809 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,6,11) 108.4945 estimate D2E/DX2 ! ! A12 A(8,6,11) 109.4956 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.7808 estimate D2E/DX2 ! ! A17 A(6,11,12) 109.4956 estimate D2E/DX2 ! ! A18 A(6,11,13) 108.4945 estimate D2E/DX2 ! ! A19 A(9,11,12) 110.0988 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.3343 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5276 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8254 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8742 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.6329 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.1323 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.1015 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 179.6638 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -59.4297 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -177.3506 estimate D2E/DX2 ! ! D7 D(2,1,6,11) 60.7172 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 121.0203 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 3.0994 estimate D2E/DX2 ! ! D10 D(3,1,6,11) -118.8328 estimate D2E/DX2 ! ! D11 D(1,6,11,9) 67.192 estimate D2E/DX2 ! ! D12 D(1,6,11,12) -55.0862 estimate D2E/DX2 ! ! D13 D(1,6,11,13) -172.1705 estimate D2E/DX2 ! ! D14 D(7,6,11,9) -172.1705 estimate D2E/DX2 ! ! D15 D(7,6,11,12) 65.5514 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -51.5329 estimate D2E/DX2 ! ! D17 D(8,6,11,9) -55.0862 estimate D2E/DX2 ! ! D18 D(8,6,11,12) -177.3644 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 65.5513 estimate D2E/DX2 ! ! D20 D(10,9,11,6) 60.7172 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -177.3506 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -59.4297 estimate D2E/DX2 ! ! D23 D(14,9,11,6) -118.8329 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 3.0993 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 121.0202 estimate D2E/DX2 ! ! D26 D(10,9,14,15) 0.1322 estimate D2E/DX2 ! ! D27 D(10,9,14,16) -179.6329 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 179.6637 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -0.1014 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519002 0.076748 -0.277825 2 1 0 -1.615032 0.109233 -1.350405 3 6 0 -2.066335 1.022854 0.454781 4 1 0 -1.987214 1.027974 1.526811 5 1 0 -2.613551 1.834451 0.014429 6 6 0 -0.730689 -1.089676 0.262317 7 1 0 -1.206635 -2.017788 -0.042850 8 1 0 -0.725945 -1.066158 1.346939 9 6 0 1.519017 0.076447 0.277825 10 1 0 1.615053 0.108911 1.350405 11 6 0 0.730473 -1.089821 -0.262319 12 1 0 0.725734 -1.066300 -1.346940 13 1 0 1.206235 -2.018027 0.042847 14 6 0 2.066538 1.022445 -0.454779 15 1 0 2.613914 1.833934 -0.014426 16 1 0 1.987417 1.027582 -1.526809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.093028 3.043185 1.074958 0.000000 5 H 2.091165 2.415821 1.073334 1.824829 0.000000 6 C 1.507891 2.195522 2.506746 2.768075 3.486709 7 H 2.130696 2.529962 3.198785 3.514229 4.101517 8 H 2.138932 3.073709 2.637530 2.451233 3.708392 9 C 3.088415 3.531922 3.712378 3.841748 4.498675 10 H 3.531921 4.210442 3.897442 3.721844 4.758509 11 C 2.534021 2.850097 3.577676 3.882250 4.450893 12 H 2.736495 2.619365 3.925100 4.472641 4.628013 13 H 3.452221 3.798149 4.486241 4.656006 5.425234 14 C 3.712378 3.897443 4.231777 4.512165 4.773127 15 H 4.498675 4.758510 4.773127 4.918878 5.227545 16 H 3.841747 3.721844 4.512164 5.012214 4.918878 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084887 1.751621 0.000000 9 C 2.534021 3.452221 2.736495 0.000000 10 H 2.850097 3.798148 2.619365 1.077360 0.000000 11 C 1.552494 2.159092 2.170582 1.507892 2.195522 12 H 2.170581 2.517942 3.060124 2.138932 3.073708 13 H 2.159092 2.414391 2.517942 2.130697 2.529962 14 C 3.577675 4.486242 3.925100 1.315827 2.072938 15 H 4.450893 5.425234 4.628013 2.091165 2.415821 16 H 3.882249 4.656005 4.472640 2.093027 3.043184 11 12 13 14 15 11 C 0.000000 12 H 1.084886 0.000000 13 H 1.086758 1.751620 0.000000 14 C 2.506747 2.637530 3.198785 0.000000 15 H 3.486710 3.708392 4.101517 1.073334 0.000000 16 H 2.768075 2.451232 3.514228 1.074958 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475160 -0.079036 -0.456595 2 1 0 1.442887 -0.111511 -1.532982 3 6 0 2.105869 -1.025089 0.205669 4 1 0 2.154869 -1.030218 1.279497 5 1 0 2.596881 -1.836631 -0.296677 6 6 0 0.756603 1.087309 0.173524 7 1 0 1.192766 2.015468 -0.186094 8 1 0 0.880952 1.063789 1.251005 9 6 0 -1.475160 -0.079037 0.456595 10 1 0 -1.442887 -0.111512 1.532981 11 6 0 -0.756603 1.087310 -0.173524 12 1 0 -0.880952 1.063790 -1.251004 13 1 0 -1.192766 2.015468 0.186096 14 6 0 -2.105869 -1.025089 -0.205669 15 1 0 -2.596880 -1.836632 0.296677 16 1 0 -2.154868 -1.030217 -1.279497 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325999 2.2748589 1.8234018 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 219.2357054028 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) = -231.691578758 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 -11.16932 -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 -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 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 -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 -0.054759 -0.051179 0.268845 2 H 0.398272 0.462424 -0.040426 0.002328 -0.002170 -0.041344 3 C 0.548311 -0.040426 5.185861 0.399826 0.396277 -0.078620 4 H -0.054759 0.002328 0.399826 0.471516 -0.021811 -0.002003 5 H -0.051179 -0.002170 0.396277 -0.021811 0.467700 0.002621 6 C 0.268845 -0.041344 -0.078620 -0.002003 0.002621 5.459646 7 H -0.048455 -0.000441 0.000915 0.000067 -0.000063 0.387635 8 H -0.049950 0.002264 0.001887 0.002350 0.000054 0.391173 9 C 0.001074 0.000144 0.000819 0.000060 0.000007 -0.091709 10 H 0.000144 0.000013 0.000025 0.000032 0.000000 -0.000211 11 C -0.091709 -0.000211 0.000742 -0.000006 -0.000071 0.246644 12 H -0.001501 0.001932 0.000118 0.000006 0.000000 -0.041275 13 H 0.003914 -0.000032 -0.000048 0.000000 0.000001 -0.044728 14 C 0.000819 0.000025 -0.000011 0.000002 0.000009 0.000742 15 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 16 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C -0.048455 -0.049950 0.001074 0.000144 -0.091709 -0.001501 2 H -0.000441 0.002264 0.000144 0.000013 -0.000211 0.001932 3 C 0.000915 0.001887 0.000819 0.000025 0.000742 0.000118 4 H 0.000067 0.002350 0.000060 0.000032 -0.000006 0.000006 5 H -0.000063 0.000054 0.000007 0.000000 -0.000071 0.000000 6 C 0.387635 0.391173 -0.091709 -0.000211 0.246644 -0.041275 7 H 0.504489 -0.023300 0.003914 -0.000032 -0.044728 -0.000989 8 H -0.023300 0.500305 -0.001501 0.001932 -0.041275 0.002894 9 C 0.003914 -0.001501 5.267897 0.398272 0.268845 -0.049950 10 H -0.000032 0.001932 0.398272 0.462424 -0.041344 0.002264 11 C -0.044728 -0.041275 0.268845 -0.041344 5.459646 0.391173 12 H -0.000989 0.002894 -0.049950 0.002264 0.391173 0.500305 13 H -0.001539 -0.000989 -0.048455 -0.000441 0.387635 -0.023300 14 C -0.000048 0.000118 0.548311 -0.040426 -0.078620 0.001887 15 H 0.000001 0.000000 -0.051179 -0.002170 0.002621 0.000054 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.003914 0.000819 0.000007 0.000060 2 H -0.000032 0.000025 0.000000 0.000032 3 C -0.000048 -0.000011 0.000009 0.000002 4 H 0.000000 0.000002 0.000000 0.000000 5 H 0.000001 0.000009 0.000000 0.000000 6 C -0.044728 0.000742 -0.000071 -0.000006 7 H -0.001539 -0.000048 0.000001 0.000000 8 H -0.000989 0.000118 0.000000 0.000006 9 C -0.048455 0.548311 -0.051179 -0.054759 10 H -0.000441 -0.040426 -0.002170 0.002328 11 C 0.387635 -0.078620 0.002621 -0.002003 12 H -0.023300 0.001887 0.000054 0.002350 13 H 0.504488 0.000915 -0.000063 0.000067 14 C 0.000915 5.185861 0.396277 0.399826 15 H -0.000063 0.396277 0.467699 -0.021811 16 H 0.000067 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.191791 2 H 0.217191 3 C -0.415687 4 H 0.202393 5 H 0.208624 6 C -0.457339 7 H 0.222574 8 H 0.214034 9 C -0.191791 10 H 0.217191 11 C -0.457339 12 H 0.214034 13 H 0.222574 14 C -0.415687 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025400 3 C -0.004669 6 C -0.020731 9 C 0.025400 11 C -0.020731 14 C -0.004669 Electronic spatial extent (au): = 723.6952 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= -42.0073 YY= -38.1959 ZZ= -36.2615 XY= 0.0000 XZ= 0.0928 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1857 YY= 0.6257 ZZ= 2.5600 XY= 0.0000 XZ= 0.0928 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8838 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7075 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8326 YYYY= -258.8046 ZZZZ= -93.3984 XXXY= 0.0000 XXXZ= 1.9603 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8190 ZZZY= 0.0000 XXYY= -133.4792 XXZZ= -116.6355 YYZZ= -61.2691 XXYZ= 0.0000 YYXZ= -3.0792 ZZXY= 0.0000 N-N= 2.192357054028D+02 E-N=-9.767327054308D+02 KE= 2.312753295097D+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 -0.000154689 0.000370651 0.000099387 2 1 0.000028277 0.000063998 0.000328702 3 6 -0.000027756 -0.000378464 0.000026995 4 1 -0.000039576 -0.000076294 -0.000339929 5 1 -0.000012416 -0.000007769 0.000029103 6 6 -0.000016565 -0.000000307 -0.000031269 7 1 0.000015039 0.000029791 -0.000000475 8 1 -0.000009099 -0.000001684 -0.000040095 9 6 0.000154497 0.000369734 -0.000099009 10 1 -0.000028277 0.000064021 -0.000328616 11 6 0.000016594 0.000000615 0.000031920 12 1 0.000009078 -0.000001732 0.000039429 13 1 -0.000014920 0.000029486 0.000000581 14 6 0.000027774 -0.000377780 -0.000027476 15 1 0.000012333 -0.000008022 -0.000029198 16 1 0.000039706 -0.000076244 0.000339952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378464 RMS 0.000152239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772860 RMS 0.000213859 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=-5.23403085D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651709 RMS(Int)= 0.00022612 Iteration 2 RMS(Cart)= 0.00033114 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R5 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R6 2.05368 -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 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R13 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A5 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 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 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A17 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A18 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A19 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A20 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A23 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D2 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 3.13572 0.00007 0.00000 0.00372 0.00372 3.13945 D5 -1.03724 -0.00011 0.00000 -0.01637 -0.01637 -1.05361 D6 -3.09535 0.00005 0.00000 -0.01452 -0.01452 -3.10987 D7 1.05972 -0.00016 0.00000 -0.01757 -0.01757 1.04214 D8 2.11220 -0.00022 0.00000 -0.02268 -0.02268 2.08953 D9 0.05409 -0.00006 0.00000 -0.02082 -0.02082 0.03327 D10 -2.07402 -0.00027 0.00000 -0.02388 -0.02388 -2.09790 D11 1.17272 -0.00001 0.00000 -0.01510 -0.01510 1.15762 D12 -0.96143 -0.00009 0.00000 -0.01731 -0.01731 -0.97874 D13 -3.00494 0.00003 0.00000 -0.01554 -0.01554 -3.02048 D14 -3.00494 0.00003 0.00000 -0.01554 -0.01554 -3.02048 D15 1.14409 -0.00006 0.00000 -0.01775 -0.01775 1.12634 D16 -0.89942 0.00006 0.00000 -0.01598 -0.01598 -0.91540 D17 -0.96144 -0.00009 0.00000 -0.01731 -0.01731 -0.97874 D18 -3.09559 -0.00018 0.00000 -0.01952 -0.01952 -3.11511 D19 1.14409 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D20 1.05972 -0.00016 0.00000 -0.01758 -0.01758 1.04214 D21 -3.09535 0.00005 0.00000 -0.01452 -0.01452 -3.10987 D22 -1.03724 -0.00011 0.00000 -0.01637 -0.01637 -1.05361 D23 -2.07402 -0.00027 0.00000 -0.02388 -0.02388 -2.09791 D24 0.05409 -0.00006 0.00000 -0.02082 -0.02082 0.03327 D25 2.11220 -0.00022 0.00000 -0.02268 -0.02268 2.08953 D26 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D27 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D28 3.13572 0.00007 0.00000 0.00373 0.00372 3.13945 D29 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082572 0.001800 NO RMS Displacement 0.026455 0.001200 NO Predicted change in Energy=-2.636717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519897 0.086939 -0.272369 2 1 0 -1.600018 0.137928 -1.345056 3 6 0 -2.090268 1.012377 0.468327 4 1 0 -2.030909 0.996141 1.541027 5 1 0 -2.638927 1.826515 0.034550 6 6 0 -0.731899 -1.083531 0.259580 7 1 0 -1.206928 -2.008726 -0.055539 8 1 0 -0.732050 -1.069996 1.344323 9 6 0 1.519913 0.086638 0.272370 10 1 0 1.600044 0.137610 1.345056 11 6 0 0.731684 -1.083676 -0.259582 12 1 0 0.731838 -1.070139 -1.344325 13 1 0 1.206530 -2.008965 0.055537 14 6 0 2.090469 1.011964 -0.468326 15 1 0 2.639288 1.825992 -0.034547 16 1 0 2.031108 0.995740 -1.541025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072043 0.000000 4 H 2.091934 3.041656 1.074463 0.000000 5 H 2.091064 2.415360 1.073317 1.824467 0.000000 6 C 1.507949 2.195552 2.506306 2.766689 3.486511 7 H 2.129971 2.534857 3.190892 3.501028 4.094852 8 H 2.138433 3.073306 2.635982 2.448398 3.706948 9 C 3.088233 3.514636 3.732131 3.878792 4.514386 10 H 3.514636 4.180563 3.892593 3.736215 4.747494 11 C 2.537739 2.847351 3.589806 3.898686 4.462817 12 H 2.749223 2.626210 3.948020 4.497503 4.653380 13 H 3.454524 3.800990 4.490856 4.660296 5.431287 14 C 3.732132 3.892594 4.284376 4.585139 4.825304 15 H 4.514386 4.747496 4.825304 4.998183 5.278667 16 H 3.878794 3.736218 4.585141 5.098924 4.998184 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751096 0.000000 9 C 2.537739 3.454525 2.749222 0.000000 10 H 2.847350 3.800989 2.626209 1.076883 0.000000 11 C 1.552934 2.157677 2.171454 1.507949 2.195552 12 H 2.171455 2.510125 3.061338 2.138433 3.073306 13 H 2.157677 2.416013 2.510124 2.129971 2.534857 14 C 3.589806 4.490856 3.948020 1.315443 2.072044 15 H 4.462817 5.431288 4.653380 2.091064 2.415361 16 H 3.898687 4.660297 4.497504 2.091934 3.041656 11 12 13 14 15 11 C 0.000000 12 H 1.084827 0.000000 13 H 1.086710 1.751097 0.000000 14 C 2.506307 2.635982 3.190892 0.000000 15 H 3.486511 3.706948 4.094851 1.073317 0.000000 16 H 2.766689 2.448398 3.501028 1.074463 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473805 -0.087954 -0.460647 2 1 0 1.418907 -0.138935 -1.534921 3 6 0 2.132573 -1.013336 0.202741 4 1 0 2.208075 -0.997107 1.274425 5 1 0 2.622641 -1.827420 -0.296370 6 6 0 0.758548 1.082437 0.165852 7 1 0 1.190263 2.007680 -0.206287 8 1 0 0.894602 1.068901 1.242028 9 6 0 -1.473805 -0.087954 0.460647 10 1 0 -1.418905 -0.138935 1.534921 11 6 0 -0.758548 1.082437 -0.165852 12 1 0 -0.894602 1.068902 -1.242028 13 1 0 -1.190262 2.007680 0.206288 14 6 0 -2.132573 -1.013336 -0.202741 15 1 0 -2.622641 -1.827419 0.296369 16 1 0 -2.208076 -0.997106 -1.274425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982472 2.2417318 1.8083520 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 219.0091438836 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\method 1.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) = -231.691618441 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 0.000057831 -0.000115113 -0.000127478 2 1 0.000208973 0.000138986 -0.000027483 3 6 -0.000224754 -0.000047134 0.000103769 4 1 0.000064678 0.000068273 0.000060699 5 1 -0.000017746 -0.000027979 0.000005506 6 6 0.000301841 0.000002089 -0.000120626 7 1 -0.000057841 -0.000066704 0.000017016 8 1 0.000114853 0.000047535 0.000024306 9 6 -0.000057934 -0.000115108 0.000127368 10 1 -0.000208916 0.000139068 0.000027453 11 6 -0.000301803 0.000002273 0.000120657 12 1 -0.000114840 0.000047530 -0.000024268 13 1 0.000057837 -0.000066759 -0.000017051 14 6 0.000224809 -0.000047312 -0.000103725 15 1 0.000017731 -0.000027936 -0.000005478 16 1 -0.000064719 0.000068291 -0.000060667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301841 RMS 0.000112461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443561 RMS 0.000085313 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= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5695D-01 Trust test= 1.51D+00 RLast= 8.57D-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 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82330735D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04797 -1.04797 Iteration 1 RMS(Cart)= 0.05566348 RMS(Int)= 0.00120994 Iteration 2 RMS(Cart)= 0.00165983 RMS(Int)= 0.00000321 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 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 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 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R13 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A5 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 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 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A17 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A18 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A19 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A20 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A23 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D2 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 3.13945 0.00002 0.00390 -0.00011 0.00380 -3.13994 D5 -1.05361 -0.00009 -0.01715 -0.02976 -0.04692 -1.10053 D6 -3.10987 -0.00013 -0.01521 -0.03102 -0.04623 3.12709 D7 1.04214 -0.00011 -0.01842 -0.02942 -0.04783 0.99431 D8 2.08953 -0.00008 -0.02376 -0.02649 -0.05026 2.03927 D9 0.03327 -0.00011 -0.02182 -0.02775 -0.04957 -0.01630 D10 -2.09790 -0.00009 -0.02503 -0.02615 -0.05117 -2.14908 D11 1.15762 -0.00006 -0.01582 -0.02527 -0.04108 1.11654 D12 -0.97874 -0.00004 -0.01814 -0.02392 -0.04205 -1.02080 D13 -3.02048 -0.00003 -0.01629 -0.02414 -0.04042 -3.06090 D14 -3.02048 -0.00003 -0.01629 -0.02414 -0.04042 -3.06090 D15 1.12634 -0.00001 -0.01860 -0.02278 -0.04139 1.08494 D16 -0.91540 0.00000 -0.01675 -0.02301 -0.03976 -0.95516 D17 -0.97874 -0.00004 -0.01814 -0.02392 -0.04205 -1.02080 D18 -3.11511 -0.00002 -0.02046 -0.02256 -0.04302 3.12505 D19 1.12633 -0.00001 -0.01860 -0.02278 -0.04139 1.08495 D20 1.04214 -0.00011 -0.01842 -0.02942 -0.04783 0.99431 D21 -3.10987 -0.00013 -0.01521 -0.03102 -0.04623 3.12709 D22 -1.05361 -0.00009 -0.01716 -0.02976 -0.04692 -1.10053 D23 -2.09791 -0.00009 -0.02503 -0.02615 -0.05117 -2.14908 D24 0.03327 -0.00011 -0.02182 -0.02775 -0.04957 -0.01630 D25 2.08953 -0.00008 -0.02376 -0.02649 -0.05026 2.03927 D26 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D27 -3.13988 0.00009 -0.00491 0.00686 0.00194 -3.13793 D28 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D29 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159012 0.001800 NO RMS Displacement 0.055389 0.001200 NO Predicted change in Energy=-3.713856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513438 0.108923 -0.259356 2 1 0 -1.548370 0.208541 -1.330685 3 6 0 -2.130328 0.990183 0.497670 4 1 0 -2.115055 0.925666 1.569837 5 1 0 -2.673790 1.815356 0.078592 6 6 0 -0.733337 -1.075214 0.253408 7 1 0 -1.209414 -1.992130 -0.084198 8 1 0 -0.742226 -1.083669 1.338189 9 6 0 1.513459 0.108623 0.259357 10 1 0 1.548411 0.208233 1.330686 11 6 0 0.733124 -1.075358 -0.253409 12 1 0 0.742011 -1.083813 -1.338191 13 1 0 1.209019 -1.992370 0.084195 14 6 0 2.130524 0.989762 -0.497669 15 1 0 2.674149 1.814826 -0.078589 16 1 0 2.115239 0.925249 -1.569836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315394 2.071840 0.000000 4 H 2.091641 3.041123 1.074215 0.000000 5 H 2.091062 2.415468 1.073260 1.824156 0.000000 6 C 1.507868 2.195827 2.505417 2.765077 3.485873 7 H 2.130150 2.551779 3.175035 3.474127 4.082628 8 H 2.137568 3.072876 2.633280 2.444534 3.704304 9 C 3.071021 3.451524 3.756478 3.943480 4.525336 10 H 3.451523 4.083252 3.852075 3.740706 4.688023 11 C 2.539605 2.830925 3.609700 3.929433 4.480347 12 H 2.770118 2.629845 3.990261 4.545048 4.698952 13 H 3.456187 3.801196 4.496424 4.665997 5.438292 14 C 3.756479 3.852076 4.375565 4.722672 4.908678 15 H 4.525336 4.688024 4.908678 5.142411 5.350249 16 H 3.943481 3.740708 4.722673 5.268105 5.142412 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.084851 1.751215 0.000000 9 C 2.539605 3.456187 2.770118 0.000000 10 H 2.830925 3.801196 2.629845 1.076517 0.000000 11 C 1.551570 2.154659 2.170233 1.507867 2.195827 12 H 2.170233 2.491103 3.060388 2.137568 3.072877 13 H 2.154659 2.424288 2.491103 2.130150 2.551780 14 C 3.609701 4.496424 3.990261 1.315395 2.071840 15 H 4.480347 5.438291 4.698952 2.091062 2.415467 16 H 3.929434 4.665998 4.545049 2.091641 3.041123 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 H 1.086906 1.751216 0.000000 14 C 2.505416 2.633280 3.175035 0.000000 15 H 3.485872 3.704304 4.082628 1.073260 0.000000 16 H 2.765077 2.444534 3.474127 1.074215 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462304 -0.108177 -0.468465 2 1 0 1.347076 -0.207791 -1.534153 3 6 0 2.179089 -0.989377 0.194835 4 1 0 2.313904 -0.924862 1.258603 5 1 0 2.658682 -1.814496 -0.296140 6 6 0 0.761464 1.075882 0.148375 7 1 0 1.185558 1.992846 -0.252480 8 1 0 0.921973 1.084337 1.221253 9 6 0 -1.462304 -0.108177 0.468466 10 1 0 -1.347075 -0.207792 1.534153 11 6 0 -0.761464 1.075881 -0.148375 12 1 0 -0.921973 1.084337 -1.221253 13 1 0 -1.185558 1.992846 0.252480 14 6 0 -2.179090 -0.989377 -0.194835 15 1 0 -2.658682 -1.814495 0.296140 16 1 0 -2.313905 -0.924862 -1.258603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224618 2.1935122 1.7868408 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 218.7654841838 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005290 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) = -231.691658991 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 0.000169574 -0.000181568 -0.000191445 2 1 0.000112617 0.000087500 -0.000238712 3 6 -0.000082406 0.000240761 0.000003572 4 1 -0.000015649 0.000021039 0.000289365 5 1 -0.000050421 -0.000027105 -0.000027518 6 6 0.000289020 -0.000158248 0.000044127 7 1 -0.000168708 -0.000021144 0.000145517 8 1 0.000027175 0.000038814 0.000060045 9 6 -0.000169360 -0.000180911 0.000191126 10 1 -0.000112575 0.000087497 0.000238661 11 6 -0.000289057 -0.000158950 -0.000044646 12 1 -0.000027157 0.000038869 -0.000059494 13 1 0.000168604 -0.000020903 -0.000145610 14 6 0.000082239 0.000240327 -0.000003166 15 1 0.000050519 -0.000026940 0.000027586 16 1 0.000015585 0.000020962 -0.000289407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289407 RMS 0.000143634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547097 RMS 0.000157020 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= -4.06D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2898D-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 0.24963 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40098 Eigenvalues --- 0.62983 0.67087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00470371D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14473 -0.37604 0.23131 Iteration 1 RMS(Cart)= 0.00839282 RMS(Int)= 0.00001871 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 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R5 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R13 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A5 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A6 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 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 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A18 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A19 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A20 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A23 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D5 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D6 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11488 D7 0.99431 0.00001 -0.00286 -0.00884 -0.01169 0.98261 D8 2.03927 -0.00004 -0.00203 -0.01076 -0.01279 2.02648 D9 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02853 D10 -2.14908 0.00004 -0.00188 -0.00983 -0.01172 -2.16080 D11 1.11654 0.00001 -0.00245 0.00797 0.00551 1.12205 D12 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D13 -3.06090 -0.00003 -0.00226 0.00782 0.00557 -3.05534 D14 -3.06090 -0.00003 -0.00226 0.00782 0.00557 -3.05534 D15 1.08494 0.00003 -0.00188 0.00820 0.00631 1.09126 D16 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D17 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D18 3.12505 0.00013 -0.00171 0.00871 0.00700 3.13206 D19 1.08495 0.00003 -0.00188 0.00820 0.00631 1.09126 D20 0.99431 0.00001 -0.00286 -0.00884 -0.01169 0.98261 D21 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11488 D22 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D23 -2.14908 0.00004 -0.00188 -0.00983 -0.01172 -2.16080 D24 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02853 D25 2.03927 -0.00004 -0.00203 -0.01076 -0.01279 2.02648 D26 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D27 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D28 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D29 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027227 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.934394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513691 0.110054 -0.257354 2 1 0 -1.542837 0.212892 -1.328772 3 6 0 -2.138289 0.986831 0.498926 4 1 0 -2.129463 0.919066 1.571248 5 1 0 -2.683720 1.810277 0.078961 6 6 0 -0.732116 -1.072933 0.256422 7 1 0 -1.210321 -1.990721 -0.075952 8 1 0 -0.736901 -1.077808 1.341328 9 6 0 1.513712 0.109754 0.257354 10 1 0 1.542879 0.212586 1.328773 11 6 0 0.731903 -1.073077 -0.256423 12 1 0 0.736688 -1.077951 -1.341329 13 1 0 1.209927 -1.990961 0.075949 14 6 0 2.138484 0.986408 -0.498925 15 1 0 2.684079 1.809745 -0.078958 16 1 0 2.129645 0.918647 -1.571246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.092238 3.041863 1.074497 0.000000 5 H 2.091132 2.415567 1.073280 1.824384 0.000000 6 C 1.508073 2.196237 2.505745 2.765756 3.486137 7 H 2.130304 2.556568 3.171345 3.467701 4.079521 8 H 2.137802 3.073251 2.633678 2.445321 3.704687 9 C 3.070845 3.445131 3.763606 3.956517 4.532333 10 H 3.445131 4.072369 3.852155 3.747533 4.688154 11 C 2.538207 2.824552 3.612725 3.936551 4.482488 12 H 2.765965 2.619670 3.989406 4.548187 4.696624 13 H 3.455929 3.795777 4.500745 4.675008 5.441499 14 C 3.763607 3.852156 4.391640 4.743999 4.926091 15 H 4.532333 4.688155 4.926091 5.165915 5.370122 16 H 3.956518 3.747534 4.743999 5.292946 5.165915 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 2.538207 3.455929 2.765965 0.000000 10 H 2.824553 3.795777 2.619670 1.076737 0.000000 11 C 1.551246 2.155662 2.170304 1.508072 2.196237 12 H 2.170304 2.495029 3.060737 2.137802 3.073252 13 H 2.155662 2.425011 2.495030 2.130304 2.556568 14 C 3.612725 4.500745 3.989406 1.315607 2.072203 15 H 4.482489 5.441499 4.696624 2.091132 2.415567 16 H 3.936552 4.675009 4.548187 2.092238 3.041863 11 12 13 14 15 11 C 0.000000 12 H 1.084927 0.000000 13 H 1.086963 1.751062 0.000000 14 C 2.505745 2.633678 3.171344 0.000000 15 H 3.486137 3.704687 4.079520 1.073280 0.000000 16 H 2.765756 2.445322 3.467701 1.074497 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462234 -0.109296 -0.468395 2 1 0 1.339898 -0.212130 -1.533206 3 6 0 2.187395 -0.986011 0.192158 4 1 0 2.329979 -0.918248 1.254995 5 1 0 2.668182 -1.809403 -0.300589 6 6 0 0.760871 1.073614 0.150554 7 1 0 1.187295 1.991450 -0.245966 8 1 0 0.918712 1.078488 1.223926 9 6 0 -1.462234 -0.109296 0.468395 10 1 0 -1.339898 -0.212131 1.533206 11 6 0 -0.760871 1.073614 -0.150554 12 1 0 -0.918712 1.078488 -1.223927 13 1 0 -1.187295 1.991449 0.245966 14 6 0 -2.187396 -0.986011 -0.192159 15 1 0 -2.668183 -1.809402 0.300589 16 1 0 -2.329980 -0.918248 -1.254995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477749 2.1837424 1.7825006 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 218.7038355348 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000484 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) = -231.691665668 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 0.000034080 0.000024215 -0.000008693 2 1 0.000071139 0.000028537 -0.000064628 3 6 -0.000119026 0.000005965 -0.000014464 4 1 0.000047947 0.000042454 0.000073444 5 1 0.000019720 0.000013422 -0.000007881 6 6 0.000180619 -0.000140339 -0.000090434 7 1 -0.000072864 0.000001357 0.000049195 8 1 0.000035590 0.000024398 0.000001909 9 6 -0.000033945 0.000024461 0.000008629 10 1 -0.000071154 0.000028534 0.000064616 11 6 -0.000180686 -0.000140609 0.000090247 12 1 -0.000035582 0.000024436 -0.000001751 13 1 0.000072831 0.000001441 -0.000049203 14 6 0.000119040 0.000005769 0.000014585 15 1 -0.000019722 0.000013493 0.000007889 16 1 -0.000047987 0.000042468 -0.000073462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180686 RMS 0.000066629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266889 RMS 0.000073139 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= -6.68D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3935D-01 Trust test= 1.35D+00 RLast= 4.65D-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 --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37786 Eigenvalues --- 0.62983 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62000155D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 0.00451 -0.47968 0.33748 Iteration 1 RMS(Cart)= 0.00230192 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R5 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R13 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A5 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 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 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A18 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A19 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A20 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A23 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 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 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D5 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11722 D6 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D7 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D8 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D9 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D10 -2.16080 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D13 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D19 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D20 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D21 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D22 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D23 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D24 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D25 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D26 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D27 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D28 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D29 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008524 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.348398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511821 0.110138 -0.256958 2 1 0 -1.538327 0.214555 -1.328382 3 6 0 -2.136893 0.986850 0.499112 4 1 0 -2.129328 0.918635 1.571511 5 1 0 -2.680189 1.811596 0.078900 6 6 0 -0.731856 -1.074209 0.256699 7 1 0 -1.211747 -1.991449 -0.074795 8 1 0 -0.735932 -1.078457 1.341614 9 6 0 1.511842 0.109838 0.256958 10 1 0 1.538369 0.214249 1.328382 11 6 0 0.731643 -1.074354 -0.256700 12 1 0 0.735718 -1.078601 -1.341616 13 1 0 1.211352 -1.991689 0.074793 14 6 0 2.137089 0.986428 -0.499110 15 1 0 2.680548 1.811065 -0.078897 16 1 0 2.129510 0.918215 -1.571510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.092434 3.042103 1.074594 0.000000 5 H 2.091135 2.415540 1.073291 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 2.766421 3.486472 7 H 2.130703 2.558239 3.171046 3.467113 4.079595 8 H 2.137801 3.073206 2.634008 2.445972 3.704995 9 C 3.067025 3.439157 3.760460 3.954785 4.527782 10 H 3.439156 4.065028 3.846057 3.742628 4.680700 11 C 2.536956 2.821799 3.612245 3.936942 4.481287 12 H 2.764238 2.616048 3.988266 4.547939 4.694628 13 H 3.455923 3.794357 4.501388 4.676569 5.441424 14 C 3.760460 3.846058 4.389006 4.742824 4.921501 15 H 4.527782 4.680701 4.921500 5.162866 5.363060 16 H 3.954785 3.742630 4.742824 5.293041 5.162867 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 2.536956 3.455923 2.764238 0.000000 10 H 2.821799 3.794357 2.616048 1.076826 0.000000 11 C 1.550937 2.156598 2.169886 1.508266 2.196313 12 H 2.169885 2.496147 3.060307 2.137801 3.073206 13 H 2.156598 2.427712 2.496147 2.130703 2.558239 14 C 3.612245 4.501388 3.988266 1.315668 2.072306 15 H 4.481287 5.441424 4.694628 2.091135 2.415540 16 H 3.936942 4.676569 4.547939 2.092434 3.042103 11 12 13 14 15 11 C 0.000000 12 H 1.084932 0.000000 13 H 1.086974 1.751049 0.000000 14 C 2.506164 2.634008 3.171046 0.000000 15 H 3.486472 3.704995 4.079595 1.073291 0.000000 16 H 2.766421 2.445972 3.467112 1.074594 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460212 -0.109634 -0.468447 2 1 0 1.334745 -0.214048 -1.532830 3 6 0 2.186133 -0.986286 0.191479 4 1 0 2.330491 -0.918072 1.254145 5 1 0 2.664533 -1.810977 -0.301443 6 6 0 0.760725 1.074635 0.150496 7 1 0 1.188750 1.991923 -0.245598 8 1 0 0.918387 1.078882 1.223902 9 6 0 -1.460212 -0.109634 0.468447 10 1 0 -1.334744 -0.214049 1.532830 11 6 0 -0.760725 1.074635 -0.150495 12 1 0 -0.918387 1.078882 -1.223902 13 1 0 -1.188750 1.991923 0.245599 14 6 0 -2.186133 -0.986285 -0.191479 15 1 0 -2.664533 -1.810977 0.301443 16 1 0 -2.330492 -0.918071 -1.254145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429656 2.1870283 1.7840767 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 218.7375954508 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\method 1.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 -0.000021441 0.000030456 -0.000009444 2 1 0.000006404 -0.000008946 -0.000002272 3 6 0.000026275 0.000001748 0.000005425 4 1 -0.000009109 -0.000002191 -0.000002249 5 1 -0.000004033 -0.000010655 -0.000000980 6 6 0.000047414 -0.000021639 0.000011073 7 1 0.000014054 0.000013095 -0.000010020 8 1 0.000002223 -0.000001865 0.000010950 9 6 0.000021437 0.000030502 0.000009447 10 1 -0.000006400 -0.000008954 0.000002267 11 6 -0.000047413 -0.000021663 -0.000011071 12 1 -0.000002222 -0.000001861 -0.000010959 13 1 -0.000014050 0.000013084 0.000010022 14 6 -0.000026282 0.000001742 -0.000005424 15 1 0.000004034 -0.000010660 0.000000978 16 1 0.000009109 -0.000002194 0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047414 RMS 0.000015795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057483 RMS 0.000010086 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= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5111D-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 0.37552 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68129209D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.14251 -0.00094 -0.07229 0.04198 Iteration 1 RMS(Cart)= 0.00082520 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 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R13 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A5 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A18 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A19 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A20 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 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 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D6 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D7 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D8 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D9 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D10 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D13 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D16 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D17 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D18 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D19 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D20 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D22 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D23 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D27 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D28 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D29 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-3.560218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511600 0.110508 -0.256712 2 1 0 -1.537409 0.215570 -1.328091 3 6 0 -2.137321 0.986590 0.499538 4 1 0 -2.130599 0.917593 1.571892 5 1 0 -2.680655 1.811384 0.079490 6 6 0 -0.731803 -1.074097 0.256675 7 1 0 -1.211716 -1.991151 -0.075248 8 1 0 -0.735957 -1.078738 1.341604 9 6 0 1.511621 0.110208 0.256712 10 1 0 1.537451 0.215264 1.328092 11 6 0 0.731590 -1.074242 -0.256677 12 1 0 0.735743 -1.078882 -1.341605 13 1 0 1.211321 -1.991391 0.075245 14 6 0 2.137517 0.986167 -0.499536 15 1 0 2.681013 1.810853 -0.079487 16 1 0 2.130781 0.917173 -1.571890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.092448 3.042139 1.074592 0.000000 5 H 2.091101 2.415557 1.073284 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 2.766452 3.486462 7 H 2.130687 2.558380 3.170814 3.466728 4.079338 8 H 2.137882 3.073244 2.634098 2.446098 3.705076 9 C 3.066507 3.437919 3.760557 3.955671 4.527757 10 H 3.437919 4.063259 3.845178 3.742632 4.679639 11 C 2.536834 2.821329 3.612414 3.937409 4.481434 12 H 2.764451 2.615914 3.988794 4.548659 4.695202 13 H 3.455788 3.794146 4.501311 4.676598 5.441378 14 C 3.760558 3.845179 4.390033 4.744716 4.922502 15 H 4.527757 4.679639 4.922502 5.164938 5.364024 16 H 3.955672 3.742633 4.744716 5.295539 5.164938 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 1.550822 2.156403 2.169842 1.508290 2.196298 12 H 2.169842 2.495695 3.060313 2.137882 3.073244 13 H 2.156403 2.427706 2.495695 2.130687 2.558380 14 C 3.612414 4.501311 3.988795 1.315660 2.072341 15 H 4.481435 5.441378 4.695202 2.091101 2.415557 16 H 3.937410 4.676598 4.548659 2.092448 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.084947 0.000000 13 H 1.086957 1.751089 0.000000 14 C 2.506171 2.634098 3.170814 0.000000 15 H 3.486462 3.705076 4.079337 1.073284 0.000000 16 H 2.766452 2.446098 3.466728 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459917 -0.109956 -0.468518 2 1 0 1.333516 -0.215015 -1.532728 3 6 0 2.186662 -0.985977 0.191324 4 1 0 2.332100 -0.916982 1.253791 5 1 0 2.665005 -1.810717 -0.301554 6 6 0 0.760705 1.074571 0.150300 7 1 0 1.188598 1.991672 -0.246322 8 1 0 0.918699 1.079211 1.223671 9 6 0 -1.459917 -0.109956 0.468518 10 1 0 -1.333515 -0.215015 1.532728 11 6 0 -0.760705 1.074571 -0.150300 12 1 0 -0.918699 1.079212 -1.223671 13 1 0 -1.188598 1.991672 0.246323 14 6 0 -2.186663 -0.985976 -0.191324 15 1 0 -2.665006 -1.810717 0.301554 16 1 0 -2.332100 -0.916981 -1.253791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 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 218.7382868632 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\chair boat\IRC\1st approach\method 1.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=0.48D-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 -0.000014616 0.000007114 0.000002993 2 1 0.000003530 -0.000002598 0.000001130 3 6 -0.000005296 -0.000006970 -0.000000129 4 1 0.000002302 0.000001717 -0.000001497 5 1 0.000002848 0.000003111 0.000000021 6 6 0.000009257 -0.000004950 -0.000002042 7 1 -0.000004072 0.000001318 -0.000000554 8 1 -0.000001413 0.000001256 -0.000002364 9 6 0.000014632 0.000007111 -0.000002987 10 1 -0.000003534 -0.000002597 -0.000001131 11 6 -0.000009266 -0.000004949 0.000002039 12 1 0.000001415 0.000001256 0.000002362 13 1 0.000004071 0.000001321 0.000000556 14 6 0.000005294 -0.000006973 0.000000128 15 1 -0.000002850 0.000003113 -0.000000022 16 1 -0.000002303 0.000001719 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 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 0.000010273 RMS 0.000003236 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= 3.40D-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 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61028064D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84593 0.15560 -0.00230 0.00475 -0.00399 Iteration 1 RMS(Cart)= 0.00009060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A5 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A18 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A19 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A20 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 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 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D6 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D9 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D22 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D24 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D27 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D28 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D29 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 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=-2.410790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,13) 1.087 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8382 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,11) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,11) 109.5498 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(6,11,12) 109.5498 -DE/DX = 0.0 ! ! A18 A(6,11,13) 108.389 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.9836 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.2943 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.1143 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.3267 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.8392 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -64.0448 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.2065 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 115.9106 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -1.8382 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) -58.1754 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) -175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) -54.4705 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) 179.4799 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 62.5047 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 178.2065 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -64.0448 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -1.8382 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 115.9105 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) 0.1143 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -179.7198 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -179.8392 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 0.3267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511600 0.110508 -0.256712 2 1 0 -1.537409 0.215570 -1.328091 3 6 0 -2.137321 0.986590 0.499538 4 1 0 -2.130599 0.917593 1.571892 5 1 0 -2.680655 1.811384 0.079490 6 6 0 -0.731803 -1.074097 0.256675 7 1 0 -1.211716 -1.991151 -0.075248 8 1 0 -0.735957 -1.078738 1.341604 9 6 0 1.511621 0.110208 0.256712 10 1 0 1.537451 0.215264 1.328092 11 6 0 0.731590 -1.074242 -0.256677 12 1 0 0.735743 -1.078882 -1.341605 13 1 0 1.211321 -1.991391 0.075245 14 6 0 2.137517 0.986167 -0.499536 15 1 0 2.681013 1.810853 -0.079487 16 1 0 2.130781 0.917173 -1.571890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.092448 3.042139 1.074592 0.000000 5 H 2.091101 2.415557 1.073284 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 2.766452 3.486462 7 H 2.130687 2.558380 3.170814 3.466728 4.079338 8 H 2.137882 3.073244 2.634098 2.446098 3.705076 9 C 3.066507 3.437919 3.760557 3.955671 4.527757 10 H 3.437919 4.063259 3.845178 3.742632 4.679639 11 C 2.536834 2.821329 3.612414 3.937409 4.481434 12 H 2.764451 2.615914 3.988794 4.548659 4.695202 13 H 3.455788 3.794146 4.501311 4.676598 5.441378 14 C 3.760558 3.845179 4.390033 4.744716 4.922502 15 H 4.527757 4.679639 4.922502 5.164938 5.364024 16 H 3.955672 3.742633 4.744716 5.295539 5.164938 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 2.536834 3.455788 2.764451 0.000000 10 H 2.821329 3.794146 2.615914 1.076828 0.000000 11 C 1.550822 2.156403 2.169842 1.508290 2.196298 12 H 2.169842 2.495695 3.060313 2.137882 3.073244 13 H 2.156403 2.427706 2.495695 2.130687 2.558380 14 C 3.612414 4.501311 3.988795 1.315660 2.072341 15 H 4.481435 5.441378 4.695202 2.091101 2.415557 16 H 3.937410 4.676598 4.548659 2.092448 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.084947 0.000000 13 H 1.086957 1.751089 0.000000 14 C 2.506171 2.634098 3.170814 0.000000 15 H 3.486462 3.705076 4.079337 1.073284 0.000000 16 H 2.766452 2.446098 3.466728 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459917 -0.109956 -0.468518 2 1 0 1.333516 -0.215015 -1.532728 3 6 0 2.186662 -0.985977 0.191324 4 1 0 2.332100 -0.916982 1.253791 5 1 0 2.665005 -1.810717 -0.301554 6 6 0 0.760705 1.074571 0.150300 7 1 0 1.188598 1.991672 -0.246322 8 1 0 0.918699 1.079211 1.223671 9 6 0 -1.459917 -0.109956 0.468518 10 1 0 -1.333515 -0.215015 1.532728 11 6 0 -0.760705 1.074571 -0.150300 12 1 0 -0.918699 1.079212 -1.223671 13 1 0 -1.188598 1.991672 0.246323 14 6 0 -2.186663 -0.985976 -0.191324 15 1 0 -2.665006 -1.810717 0.301554 16 1 0 -2.332100 -0.916981 -1.253791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446586 2.1866099 1.7839107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.055068 -0.051146 0.267077 2 H 0.398152 0.461019 -0.040205 0.002328 -0.002165 -0.041260 3 C 0.549010 -0.040205 5.187656 0.399978 0.396374 -0.078349 4 H -0.055068 0.002328 0.399978 0.472004 -0.021818 -0.001964 5 H -0.051146 -0.002165 0.396374 -0.021818 0.467188 0.002631 6 C 0.267077 -0.041260 -0.078349 -0.001964 0.002631 5.458653 7 H -0.048813 -0.000154 0.000533 0.000080 -0.000064 0.387702 8 H -0.050528 0.002267 0.001954 0.002358 0.000056 0.391223 9 C 0.001762 0.000186 0.000696 0.000027 0.000006 -0.090307 10 H 0.000186 0.000019 0.000060 0.000028 0.000001 -0.000404 11 C -0.090307 -0.000404 0.000848 0.000001 -0.000071 0.248416 12 H -0.001258 0.001946 0.000080 0.000004 0.000001 -0.041200 13 H 0.003923 -0.000024 -0.000049 0.000000 0.000001 -0.045026 14 C 0.000696 0.000060 -0.000064 0.000000 0.000004 0.000848 15 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 16 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.048813 -0.050528 0.001762 0.000186 -0.090307 -0.001258 2 H -0.000154 0.002267 0.000186 0.000019 -0.000404 0.001946 3 C 0.000533 0.001954 0.000696 0.000060 0.000848 0.000080 4 H 0.000080 0.002358 0.000027 0.000028 0.000001 0.000004 5 H -0.000064 0.000056 0.000006 0.000001 -0.000071 0.000001 6 C 0.387702 0.391223 -0.090307 -0.000404 0.248416 -0.041200 7 H 0.503809 -0.023223 0.003923 -0.000024 -0.045026 -0.001294 8 H -0.023223 0.501007 -0.001258 0.001946 -0.041200 0.002908 9 C 0.003923 -0.001258 5.266748 0.398152 0.267077 -0.050528 10 H -0.000024 0.001946 0.398152 0.461019 -0.041260 0.002267 11 C -0.045026 -0.041200 0.267077 -0.041260 5.458653 0.391223 12 H -0.001294 0.002908 -0.050528 0.002267 0.391223 0.501007 13 H -0.001409 -0.001294 -0.048813 -0.000154 0.387702 -0.023223 14 C -0.000049 0.000080 0.549010 -0.040205 -0.078349 0.001954 15 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 0.000056 16 H 0.000000 0.000004 -0.055068 0.002328 -0.001964 0.002358 13 14 15 16 1 C 0.003923 0.000696 0.000006 0.000027 2 H -0.000024 0.000060 0.000001 0.000028 3 C -0.000049 -0.000064 0.000004 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000004 0.000000 0.000000 6 C -0.045026 0.000848 -0.000071 0.000001 7 H -0.001409 -0.000049 0.000001 0.000000 8 H -0.001294 0.000080 0.000001 0.000004 9 C -0.048813 0.549010 -0.051146 -0.055068 10 H -0.000154 -0.040205 -0.002165 0.002328 11 C 0.387702 -0.078349 0.002631 -0.001964 12 H -0.023223 0.001954 0.000056 0.002358 13 H 0.503809 0.000533 -0.000064 0.000080 14 C 0.000533 5.187656 0.396374 0.399978 15 H -0.000064 0.396374 0.467188 -0.021818 16 H 0.000080 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.202042 5 H 0.209003 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.213698 13 H 0.224008 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.020263 14 C -0.007480 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= -250.2973 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= 2.187382868632D+02 E-N=-9.757276537740D+02 KE= 2.312793206233D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|DD611|03-Dec-2013| 0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.51 1599561,0.1105076272,-0.2567119229|H,-1.5374088106,0.2155699867,-1.328 0912629|C,-2.1373214635,0.9865895101,0.499538082|H,-2.1305993073,0.917 5929269,1.5718917393|H,-2.6806545547,1.8113840327,0.0794897059|C,-0.73 18027687,-1.0740971597,0.2566750655|H,-1.2117158664,-1.9911507189,-0.0 752476559|H,-0.7359571817,-1.0787380035,1.341603887|C,1.5116210771,0.1 102079751,0.2567122202|H,1.5374509503,0.2152637599,1.3280917096|C,0.73 15897765,-1.0742416315,-0.2566765279|H,0.7357432552,-1.0788816694,-1.3 41605354|H,1.2113213167,-1.9913906909,0.0752447984|C,2.1375167504,0.98 6166871,-0.4995364528|H,2.6810132159,1.8108531102,-0.0794868253|H,2.13 07811718,0.917173074,-1.5718902059||Version=EM64W-G09RevD.01|State=1-A |HF=-231.691667|RMSD=4.756e-009|RMSF=4.748e-006|Dipole=-0.0000148,-0.1 497264,-0.0000001|Quadrupole=-2.2073227,0.3270814,1.8802413,0.0002508, 0.1183081,-0.0000125|PG=C01 [X(C6H10)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:51:41 2013.